NID name CAS PUBCHEM_CID CHEMBL REFERENCE iSMILES cSMILES aromatic_ring_count SymMap_id ETCM_id TCMID_id TCMSP_id ITCM 1 sophoricoside 152-95-4 5321398 CHEMBL486626 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT05677 TCMID_I_20083 MOL003637 itcm_i_1 2 periplocoside b 115743-49-2 163974 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)O)OC)OC)OC)CO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)O)OC)OC)OC)CO7)O)C)C)OC 0 SMIT07393 cf_5610 TCMID_I_16932 MOL005669 itcm_i_2 3 succinic acid(high dose) SMIT18295 TCMID_I_23022 itcm_i_3 4 (e)-13-octadecenal 69820-24-2 5367670 CCCC/C=C/CCCCCCCCCCCC=O CCCCC=CCCCCCCCCCCCC=O 0 SMIT05550 MOL003489 itcm_i_4 5 ergosta-7,22-dien-3Β-ol CC(C)[C@@H](C)/C=C/C(C)[C@H]4CC[C@H]3/C2=C/C[C@@H]1CC(O)CCC1(C)[C@H]2CCC34C 0 SMIT13543 MOL012813 itcm_i_5 6 diversoside_qt 15560114 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H](C(C)(C)O)O 2 SMIT12796 MOL011971 itcm_i_6 7 androstane 24887-75-0 6857536 C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@@]4([C@H]3CC2)C CC12CCCC1C3CCC4CCCCC4(C3CC2)C 0 SMIT05809 MOL003790 itcm_i_7 8 harpagide acetate_qt CC(=O)OC1(C)CC(O)C2(O)/C=C\OCC12 0 SMIT13090 MOL012321 itcm_i_8 9 soyasaponin a6_qt 117210-06-7 C=C/C(C)=C/C[C@H]1CC1(C)C 0 SMIT05679 MOL003640 itcm_i_9 10 (2s)-2-myristyloxirane 7320-37-8 23741 CHEMBL1606644 CCCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCC1CO1 0 SMIT05513 MOL003449 itcm_i_10 11 carvenone 499-74-1 10363 CC1CCC(=CC1=O)C(C)C CC1CCC(=CC1=O)C(C)C 0 SMIT07458 MOL005744|MOL010783 itcm_i_11 12 twt 629-97-0 12405 CCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC 0 SMIT03832 MOL001399 itcm_i_12 13 akeboside sth 94021-48-4 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)C9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 0 SMIT11796 TCMID_I_819 MOL010811 itcm_i_13 14 (2s)-2-ethoxypentane 1817-89-6 102692 CCCC(C)OCC CCCC(C)OCC 0 SMIT07525 MOL005821 itcm_i_14 15 (1s,2s,4r)-trans-2-hydroxy-1,8-cineole-b-d-glucopyranoside CC1(C)O[C@@]2(C)CCC1C[C@@H]2O[C@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O 0 SMIT08514 MOL006990 itcm_i_15 16 gleditsioside p O1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@H]([C@H](CO[C@H]1OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@]2(C(=CC3)[C@H]3[C@@](CC2)(CCC(C3)(C)C)C(=O)O[C@@H]2O[C@@H]([C@H]([C@H]([C@H]2O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)OC(=O)/C(=C/CC[C@@](O)(C)C=C)/C)O)COC(=O)C(=CCC[C@](O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C(=C/CC[C@@](O)(C)C=C)/C)O)O)(C)C=C)C)C)C)(CC1)C)(C)C)O)O)O)O)O SMIT13870 TCMID_I_8542 MOL013183 itcm_i_16 17 vitisin c 180580-73-8 16145527 CHEMBL442911 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O 8 SMIT09794 TCMID_I_22571 MOL008512 itcm_i_17 18 daechuine s8-1 123089-23-6 102155153 CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C)OC CC(C)CC1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C)OC 1 SMIT13691 MOL012982 itcm_i_18 19 bovine albumin itcm_i_19 20 2-phenyltetradecane 4534-59-2 20642 CCCCCCCCCCCCC(C)C1=CC=CC=C1 CCCCCCCCCCCCC(C)C1=CC=CC=C1 1 SMIT12437 MOL011557 itcm_i_20 21 8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromone 481-45-8 9894522 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC 6 SMIT12245 MOL011323 itcm_i_21 22 2-methylpent-2-enal 12177 CCC=C(C)C=O CCC=C(C)C=O 0 SMIT05981 MOL003989 itcm_i_22 23 norketoagarofuran 5986-25-4 12431535 C[C@@]12CCCC(=O)[C@@]13C[C@@H](CC2)C(O3)(C)C CC1(C2CCC3(CCCC(=O)C3(C2)O1)C)C 0 SMIT16914 TCMID_I_15759 itcm_i_23 24 piperundecalidine 44453654 CHEMBL255762 C1CCN(CC1)C(=O)/C=C/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3 1 SMIT03957 TCMID_I_17457 MOL001563 itcm_i_24 25 bidenoside c 70695725 CHEMBL2011519 C/C=C/C#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT14468 TCMID_I_2358 itcm_i_25 26 阿托品 174174 CHEMBL254656 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 1 SMIT18672 TCMID_I_24664 itcm_i_26 27 astragalosideii 84676-89-1 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@]2(O)[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@H](O6)C(C)(C)O)[C@@]5(C)CCC47C[C@@]78CCCC(C)(C)C38)[C@@H]2O 0 SMIT03012 MOL000403 itcm_i_27 28 6-methoxy-5,6-dihydrochelerythrine O=c3c(O)c(c1ccc(O)c(O)c1)[o+]c2/C=C(O)\CC(O)=c23 1 SMIT06893 MOL005083 itcm_i_28 29 3Β-acetyl-20,25-epoxydammarane-24Β-ol SMIT14138 TCMID_I_387 itcm_i_29 30 4-ketopinores CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09834 MOL008566 itcm_i_30 31 3,4-dihydroaucubin_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09191 MOL007829 itcm_i_31 32 amyrin 559-70-6 73145 CHEMBL455098 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C 0 SMIT02976 MOL000361 itcm_i_32 33 licoricesaponinh2 SMIT16292 TCMID_I_12784 itcm_i_33 34 narcein 131-28-2 8564 CHEMBL486305 CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 2 SMIT10474 MOL009329 itcm_i_34 35 o-anisaldehyde 135-02-4 8658 CHEMBL396295 COC1=CC=CC=C1C=O COC1=CC=CC=C1C=O 1 SMIT05056 MOL002888 itcm_i_35 36 d-arabinonic acid 32609-14-6 122045 C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O C(C(C(C(C(=O)O)O)O)O)O 0 SMIT03704 MOL001257 itcm_i_36 37 isothankunic acid 12302703 CC1CCC2(CCC3(C(=CCC4C3(CC(C5(C4(CCC(C5(C)CO)O)C)O)O)C)C2C1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5(C4(CCC(C5(C)CO)O)C)O)O)C)C2C1C)C)C(=O)O 0 cf_3238 itcm_i_37 38 octadecyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 69573-60-0 5320237 CHEMBL471797 CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT08833 MOL007385 itcm_i_38 39 (13s)-13-[(6-deoxy-alpha-l-mannopyranosyl)oxy]labda-8(20),14-diene C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CC[C@@](C=C)(O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)C)(C)C SMIT11513 MOL010463 itcm_i_39 40 osthole TCMID_I_23133 itcm_i_40 41 (-)-angelicoidenol-2-o-beta-apiofuranosyl-(1-6)-beta-d-glucopyranoside_qt 42150278 C[C@]12C[C@@H]([C@H](C1(C)C)C[C@@H]2O)O 0 SMIT11490 MOL010439 itcm_i_41 42 imperialine TCMID_I_11000 itcm_i_42 43 macrophylloside a 179457-66-0 C=C[C@H]6[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](CC(=O)c2cccc(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O)[C@H](OC(C)=O)[C@H]3OC(=O)c4cccc(O)c4O)O/C=C\5C(=O)OCC[C@H]56 2 SMIT03189 TCMID_I_13314 MOL000638 itcm_i_43 44 1-monolinolein 2277-28-3 5283469 CHEMBL458250 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O 0 SMIT04693 cf_640 TCMID_I_14917 MOL002464 itcm_i_44 45 (+)-sophoranol 3411-37-8 12442899 CHEMBL3590537 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O C1CC2C3CCCN4C3C(CCC4)(CN2C(=O)C1)O 0 SMIT08170 TCMID_I_28773 MOL006567 itcm_i_45 46 octadecanal 638-66-4 12533 CCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCC=O 0 SMIT06923 TCMID_I_32599 MOL005121 itcm_i_46 47 2-hexanoylfuran 14360-50-0 61738 CCCCCC(=O)C1=CC=CO1 CCCCCC(=O)C1=CC=CO1 1 SMIT09279 TCMID_I_40243 MOL007934 itcm_i_47 48 atractylodes macrocephala C=C5CCC[C@@]6(C)C[C@@]4([C@@]/23C[C@@]1(C)CCCC(=C)[C@@H]1CC2=C(C)\C(=O)O3)OC(=O)/C(C)=C4/C[C@@H]56 0 SMIT02743 MOL000063 itcm_i_48 49 isoammomareticin (2) SMIT19272 TCMID_I_31325 itcm_i_49 50 divaricataester,a O=C(C[C@@H]1[C@@H](C(OCC)=O)CCC1=O)C2=CC=CO2 1 SMIT12604 TCMID_I_28879 MOL011738 itcm_i_50 51 placcel m 502-44-3 10401 CHEMBL373123 C1CCC(=O)OCC1 C1CCC(=O)OCC1 0 SMIT11713 MOL010707 itcm_i_51 52 tangshenoside i_qt 117278-74-7 6441191 CC(CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT09683 MOL008380 itcm_i_52 53 felogenic acid 505-56-6 244872 C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O 0 SMIT10321 MOL009152 itcm_i_53 54 propal 142-91-6 8907 CHEMBL139055 CCCCCCCCCCCCCCCC(=O)OC(C)C CCCCCCCCCCCCCCCC(=O)OC(C)C 0 SMIT07983 MOL006342 itcm_i_54 55 3-o-[Β-d-glucopyranosyl-(1?)-Α-l-rhamnopyranosyl-(1?)Β-d-glucopyranosiduronic acid]-28-o-Β-d-glucopyranosyl oleanolic acid C[C@H]9O[C@H](O[C@H]7[C@H](O)C(C(=O)O)O[C@@H](O[C@H]6CC[C@]5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)[C@H](O)[C@H]2O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C6(C)C)[C@@H]7O[C@H]8OC(C)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]9O 0 SMIT13056 MOL012283 itcm_i_55 56 1 beta,4 beta,6 beta,11-tetrahydroxyeudesmane C[C@@](C)(O)C2CC[C@@]1(C)[C@H](O)CC[C@](C)(O)[C@H]1[C@@H]2O 0 SMIT03223 TCMID_I_27014 MOL000678 itcm_i_56 57 4'-demethylpodophyllotoxin 40505-27-9 122667 CHEMBL28941 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O 2 SMIT04085 TCMID_I_30854 MOL001716 itcm_i_57 58 11-dehydroxymogroside Ⅲ_qt CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11134 MOL010063 itcm_i_58 59 2s,2's-aurantiamide acetate COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09809 MOL008536 itcm_i_59 60 (z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside 88623-94-3 3036428 CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C CC1(C2CCC(=C(C3C(C(C(C(O3)OC)O)O)O)OC4C(C(C(CO4)O)O)O)C1C2)C 0 SMIT04256 TCMID_I_31812 MOL001908 itcm_i_60 61 luteone 41743-56-0 5281797 CHEMBL549617 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C 3 SMIT13977 TCMID_I_13143 MOL013309 itcm_i_61 62 1,2,3,4,5,6,7,8-octahydro-1-methylphenanthrene 604000 CC1CCCC2=C1C=CC3=C2CCCC3 CC1CCCC2=C1C=CC3=C2CCCC3 1 SMIT04199 MOL001846 itcm_i_62 63 3-ethyl-2-methyl-1,3-hexadiene 61142-36-7 5365710 CC/C=C(\CC)/C(=C)C CCC=C(CC)C(=C)C 0 SMIT06493 TCMID_I_41004 MOL004603 itcm_i_63 64 3-o-beta-d-glucopyranosyl2alpha,3beta,12beta,20(s)-3hydroxy-dammarane24-ene20-o-beta-d-glucopyranoside_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10946 MOL009864 itcm_i_64 65 cyclohexanone,2-butyl 12330567 CCCC[C@@H]1CCCCC1=O 0 SMIT13923 MOL013244 itcm_i_65 66 liquiritigenin4'-o-Β-d-apio-d-furanosyl(1?)-Β-d-glucopyranoside SMIT16318 TCMID_I_12905 itcm_i_66 67 7-oxabicyclo-2.2.1-heptane,1-methyl-4-[1-methylethyl]- 470-67-7 10106 CHEMBL2288022 CC(C)C12CCC(O1)(CC2)C CC(C)C12CCC(O1)(CC2)C 0 SMIT04480 MOL002185 itcm_i_67 68 cis-1,3-dimethyl-cyclohexanol 13435948 C[C@H]1CCC[C@@](C1)(C)O 0 SMIT04087 MOL001718 itcm_i_68 69 arecolidine 57680-57-6 5319882 CN1CC(=C(C=C1)OC)OC CN1CC(=C(C=C1)OC)OC 0 SMIT07537 TCMID_I_1657 MOL005834 itcm_i_69 70 1-ethoxypentane 17952-11-3 87370 CCCCCOCC CCCCCOCC 0 SMIT12683 MOL011835 itcm_i_70 71 cadalin 483-78-3 10225 CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C 2 SMIT04215 MOL001862 itcm_i_71 72 triptinin a 10449188 CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O 1 SMIT18058 TCMID_I_21977 itcm_i_72 73 2-octenicacid 5282714 CHEMBL4277871 CCCCC/C=C/C(=O)O 0 SMIT16973 TCMID_I_15972 itcm_i_73 74 5-carboxyresorcinol 36438 7424 CHEMBL95308 C1=C(C=C(C=C1O)O)C(=O)O C1=C(C=C(C=C1O)O)C(=O)O 1 SMIT07238 MOL005487 itcm_i_74 75 (2r)-3-(3,4-dihydroxyphenyl)-2-[(z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid 537-15-5 5281792 CHEMBL324842 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 2 SMIT08626 MOL007132 itcm_i_75 76 1-hydroxy-2-hydroxymethy-3-methoxyanthraquinine C=C/C(C)=C/C[C@H]1CC1(C)C 0 SMIT08070 MOL006457 itcm_i_76 77 10(e)-beta-santalic acid 11673107 C/C(=C\CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/C(=O)O 0 SMIT08997 TCMID_I_26584 MOL007588 itcm_i_77 78 2-(8-methyl-2,8,9-trihydroxy-2-hydroxymethyl-bicyclo[5.3.0]decan-7-yl)isopropanolglucoside SMIT16731 TCMID_I_14774 itcm_i_78 79 tumulosic acid 508-24-7 12314446 CHEMBL461484 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT01067 TCMID_I_22092 MOL000277 itcm_i_79 80 araban 5455 CHEMBL120563 CN(C)C(=S)SSC(=S)N(C)C 0 SMIT02080 TCMID_I_24307 itcm_i_80 81 sakuranetin TCMID_I_19157 itcm_i_81 82 6-propyltridecane 55045-10-8 521567 CCCCCCCC(CCC)CCCCC CCCCCCCC(CCC)CCCCC 0 SMIT10911 MOL009828 itcm_i_82 83 4',5',7-trimethyl-3-methoxyflavone COc3c(c1ccc(C)c(C)c1)oc2cc(C)ccc2c3=O 3 SMIT05110 MOL002963 itcm_i_83 84 ethyl-n-buthy-uralsaponin a esters 11968460 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(=O)C=C5C4(CC[C@@]6(C5C[C@@](CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OCC)O)O)O)O)O 0 cf_2335 TCMID_I_7421 itcm_i_84 85 novobiocin 303-81-1 54675769 CHEMBL36506 CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O 3 SMIT05495 TCMID_I_15840 MOL003422 itcm_i_85 86 16-triacontanol 31849-26-0 5322011 CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O 0 SMIT10080 TCMID_I_21524 MOL008866 itcm_i_86 87 esculentoside b 60820-94-2 441939 CHEMBL258392 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05825 cf_4955 TCMID_I_7368 MOL003808 itcm_i_87 88 ginsenoside rs2 73157065 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C 0 cf_7005 itcm_i_88 89 sophoraflavanone a TCMID_I_33473 itcm_i_89 90 (e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 151135-82-9 5316802 CHEMBL1644933 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C 2 SMIT06680 MOL004831 itcm_i_90 91 29-norcycloartan-3β-ol CC(C)CCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]1CC[C@]45C[C@]1(CC[C@]23C)[C@H]4CC[C@H](O)[C@H]5C 0 cf_2670 TCMID_I_15720 itcm_i_91 92 [(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 79886-49-0 440308 CHEMBL447974 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 SMIT07223 MOL005471 itcm_i_92 93 3,3,7-trimethylocta-1,6-diene 78-70-6 6549 CHEMBL25306 CC(=CCCC(C)(C=C)O)C CC(=CCCC(C)(C=C)O)C 0 SMIT03498 MOL001017 itcm_i_93 94 zinc00388662 125-12-2 6448 CHEMBL1439452 CC(=O)OC1CC2CCC1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT03497 MOL001015 itcm_i_94 95 nerolidol-3-o-α-l-rhamnopyranosyl-(1->4)-α-l-rhamnopyranosyl-(1->6)-β-d-glucopyranoside C=C[C@@](C)(CC/C=C(C)\CC/C=C(C)/C)O[C@@H]3O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O 0 cf_4430 itcm_i_95 96 octadiene 1002-33-1 517653 CCCC/C=C/C=C CCCCC=CC=C 0 SMIT06679 TCMID_I_33143 MOL004830 itcm_i_96 97 3-methyl-gossypetin,8-o-beta-d-glucopyranoside C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08755 TCMID_I_30203 MOL007289 itcm_i_97 98 1-hydroxy-2,3,5-trimethoxy-xanthone 22804-49-5 5318372 COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC 3 SMIT09304 TCMID_I_23151 MOL007963 itcm_i_98 99 (13e,17e,21e)-8-hydroxypolypodo-13,17,21-trien-3-one C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC[C@H]1C(C)(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 0 SMIT03524 MOL001045 itcm_i_99 100 (1r,5r,6r,7r)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methylbicyclo[3.2.1]oct-2-ene-4,8-dione 10713269 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT12919 MOL012119 itcm_i_100 101 nelumboside_qt C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT08684 MOL007205 itcm_i_101 102 Β-patchoulene 514-51-2 12313993 C[C@H]1CCC2=C1C[C@H]3CC[C@@]2(C3(C)C)C CC1CCC2=C1CC3CCC2(C3(C)C)C 0 SMIT00509 TCMID_I_16695 MOL002573 itcm_i_102 103 3,4-dimethyl-5-phenyloxazolidine 66574-19-4 434666 CC1C(OCN1C)C2=CC=CC=C2 CC1C(OCN1C)C2=CC=CC=C2 1 SMIT15173 TCMID_I_6395 itcm_i_103 104 pentanone 107-87-9 7895 CHEMBL45345 CCCC(=O)C CCCC(=O)C 0 SMIT04761 MOL002542 itcm_i_104 105 indole-3-acetonitrile-6-o-Β-d-glucopyranoside SMIT15942 TCMID_I_11026 itcm_i_105 106 bhg 59080-45-4 4462283 CCCCCCOC1C(C(C(C(O1)CO)O)O)O CCCCCCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT09700 MOL008402 itcm_i_106 107 7alpha-acetylobacunol 57390140 CHEMBL1928575 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)OC2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C 1 SMIT07911 TCMID_I_30217 MOL006262 itcm_i_107 108 2,6-dimethoxybenzoic acid 1466-76-8 15109 CHEMBL488609 COC1=C(C(=CC=C1)OC)C(=O)O COC1=C(C(=CC=C1)OC)C(=O)O 1 SMIT06131 MOL004167 itcm_i_108 109 abrisaponin i 101586258 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8=O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT14102 TCMID_I_22 itcm_i_109 110 protogracillin_qt 54848-30-5 441892 CHEMBL2071193 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O 0 SMIT13914 MOL013235 itcm_i_110 111 23-hydroxyursolic acid 94414-19-4 14136881 CHEMBL523622 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1C)C)C(=O)O 0 SMIT08106 TCMID_I_26415 MOL006498|MOL007247 itcm_i_111 112 1,1-diethoxynonane 54815-13-3 108625 CCCCCCCCC(OCC)OCC CCCCCCCCC(OCC)OCC 0 SMIT05511 MOL003447 itcm_i_112 113 4-methyl cyclohexanol 589-91-3 11524 CC1CCC(CC1)O CC1CCC(CC1)O 0 SMIT02270 TCMID_I_24735 itcm_i_113 114 cis-atractyloside i 101243302 CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT14426 TCMID_I_1982 itcm_i_114 115 cytisine 485-35-8 10235 CHEMBL497939 C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 C1C2CNCC1C3=CC=CC(=O)N3C2 1 SMIT07630 TCMID_I_4593 MOL005945 itcm_i_115 116 curcumin 458-37-7 969516 CHEMBL140 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT02767 TCMID_I_4397 MOL000090 itcm_i_116 117 scrohularin SMIT02158 TCMID_I_24485 itcm_i_117 118 oleanolic acid deriv. 118122-15-9 CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)C1(C)C 0 SMIT04325 MOL002001 itcm_i_118 119 genioisidic acid 27741-01-1 443354 CHEMBL460031 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT10225 TCMID_I_31016 MOL009037 itcm_i_119 120 cis-isoascaridole 512-85-6 6430795 CC(C)[C@@]12CC[C@@](C=C1)(OO2)C CC(C)C12CCC(C=C1)(OO2)C 0 SMIT08954 MOL007541 itcm_i_120 121 Β-phellandrene 442484 CC(C)[C@@H]1CCC(=C)C=C1 0 SMIT17160 TCMID_I_17042 itcm_i_121 122 sanjoinine b 107462-33-9 14729076 CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)NC)C(C)C CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)NC)C(C)C 2 SMIT17568 cf_5167 TCMID_I_19275 MOL001534 itcm_i_122 123 gup 7322-31-8 439680 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT07140 MOL005367 itcm_i_123 124 (+)-medicarpin 33983-39-0 73067 CHEMBL413297 COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O 2 SMIT12028 MOL011076 itcm_i_124 125 6-(3-oxoindolin-2-ylidene)indolo[2,1-b]quinazolin-12-one 97457-31-3 3035728 CHEMBL375647 C1=CC=C2C(=C1)C(=O)/C(=C\3/C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2 C1=CC=C2C(=C1)C(=O)C(=C3C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)N2 5 SMIT04165 MOL001810 itcm_i_125 126 [(z)-dec-8-en-4,6-diynyl] 3-methylbutanoate 5352705 C/C=C\C#CC#CCCCOC(=O)CC(C)C 0 SMIT04960 MOL002772 itcm_i_126 127 tryptophenolide 74285-86-2 173273 CHEMBL3039217 CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O 1 SMIT05316 MOL003196 itcm_i_127 128 1-deoxy-3-methacrylyl-11-methoxymeliacarpinin 10770142 CC(=C)C(=O)O[C@@H]1CC[C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC 0 cf_3661 itcm_i_128 129 ethyl glucoside 3198-49-0 11127487 CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT02930 TCMID_I_32567 MOL000304 itcm_i_129 130 vincoside lactam 44567645 CHEMBL480522 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 2 SMIT00282 TCMID_I_24892 MOL008483 itcm_i_130 131 gypenoside xlviii_qt 95014-61-2 C/C(C)=C\CCC(O)(COC1OC(CO)C(O)C(O)C1O)C2CCC3(C)C2CCC8C3(C)CCC7C(C)(C)C(OC5OCC(O)C(OC4OC(CO)C(O)C(O)C4O)C5OC6OC(C)C(O)C(O)C6O)CCC78C=O 0 SMIT11033 MOL009953 itcm_i_131 132 sarisan 18607-93-7 95289 COC1=CC2=C(C=C1CC=C)OCO2 COC1=CC2=C(C=C1CC=C)OCO2 1 SMIT12916 TCMID_I_25331 MOL012116 itcm_i_132 133 (4r)-4-[(5r,10s,13r,14r,17r)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid 98665-18-0 74028536 CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12200 MOL011277 itcm_i_133 134 isotrifoliol 329319-08-6 5318679 COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O 4 SMIT06664 TCMID_I_11743 MOL004814 itcm_i_134 135 daturameteloside e [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1CC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)CC[C@H](O)CC 0 SMIT12390 MOL011505 itcm_i_135 136 ()-dihydrocarveol 22567-21-1 89755 C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C CC1CCC(CC1O)C(=C)C 0 SMIT09636 MOL008329 itcm_i_136 137 xys 6763-34-4 6027 C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O C1C(C(C(C(O1)O)O)O)O 0 SMIT03269 MOL000731 itcm_i_137 138 9,10-dihydroxy-7-methoxy-3-methylene-4h-benzo[g]isochromen-1-one 80503-54-4 157661 COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O 2 SMIT08092 MOL006482 itcm_i_138 139 3-ethoxy-4,5-dihy-droxy-benzoic acid CCOc1cc(C(=O)O)cc(O)c1O 1 SMIT08346 MOL006781 itcm_i_139 140 2',2'-n,n-dichloromethyltetrandrine 5316651 C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl.[Cl-].[Cl-] 4 cf_2229 TCMID_I_5418 itcm_i_140 141 (1s,4s,5s,7r,10s)-10,11,14-trihydroxyguai-3-one 11-o-Β-d-glucopyranoside 11826179 C[C@H]1[C@@H]2C[C@@H](CC[C@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT18014 TCMID_I_21724 itcm_i_141 142 thalmiculatimine 105418-71-1 184485 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=C(O3)C(=C(C=C76)OC)OC)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=C(O3)C(=C(C=C76)OC)OC)C=C5)OC 4 SMIT10046 MOL008824 itcm_i_142 143 5-methoxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone CO[C@H](CCc1ccc(O)cc1)CC(=O)CCc2ccccc2 2 SMIT04770 TCMID_I_26768 MOL002551 itcm_i_143 144 1-hydroxy-7-hydroxymethylanthracenequinone COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10627 MOL009505 itcm_i_144 145 2-hydroxy-6-methoxybenzyl-2-methoxybenzoate COc1ccccc1C(=O)OCc2c(O)cccc2OC 2 SMIT12958 MOL012160 itcm_i_145 146 bocconine 18203-11-7 161243 C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3 C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3 4 SMIT03889 MOL001483 itcm_i_146 147 (z)-nonadec-6-enoic acid 23426912 CCCCCCCCCCCC/C=C\CCCCC(=O)O 0 SMIT10849 MOL009765 itcm_i_147 148 (e)-octadec-3-ene 7206-19-1 5365984 CCCCCCCCCCCCCC/C=C/CC CCCCCCCCCCCCCCC=CCC 0 SMIT09576 MOL008264 itcm_i_148 149 butenone 78-94-4 6570 CHEMBL1600824 CC(=O)C=C CC(=O)C=C 0 SMIT09957 MOL008722 itcm_i_149 150 arteamisinine i, ii, iii, iv, v SMIT18658 TCMID_I_24603 itcm_i_150 151 specneuzhenide 449733-84-0 11146840 CHEMBL3289607 C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O 1 SMIT18817 TCMID_I_25266 itcm_i_151 152 artelin 66173-52-2 3085344 C[C@H]1C2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=C(C3=O)O)C)C)O CC1C2C(CC(=C3C(C2OC1=O)C(=C(C3=O)O)C)C)O 0 SMIT07954 MOL006311 itcm_i_152 153 sophojaponicin 30142-39-3 44257440 C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 2 SMIT05686 TCMID_I_20063 MOL003647 itcm_i_153 154 3-(p-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene [H][C@]5([C@H](C)CC/C=C(C)/COC2O[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]6(C)[C@]4([H])CCC3C[C@H](O)CC[C@@]3([H])[C@]4(C)C(=O)C[C@]56C 0 SMIT07473 MOL005761 itcm_i_154 155 gypenoside xxxvi_qt 90058-55-2 [H][C@@]8(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]7CC[C@@]2(C=O)[C@@]([H])(CC[C@]6(C)[C@]2([H])CC[C@]5([H])[C@@](C)(C(C)(CC/C=C(C)\C)O[C@@H]4O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3CO)[C@@H](O)[C@H](C)[C@H]4O)CC[C@]56C)C7(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT10968 MOL009888 itcm_i_155 156 2-isopropenyl-1,3,5-trimethylbenzene 14679-13-1 518986 CC1=CC(=C(C(=C1)C)C(=C)C)C CC1=CC(=C(C(=C1)C)C(=C)C)C 1 SMIT04200 MOL001847 itcm_i_156 157 mukurozioside Ⅰa_qt 103001-37-2 C/C(=C\CC/C(C)=C\COC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1O)C2OC3OC(C)C(O)C(O)C3O)CCCC(C)COC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O 0 SMIT11405 MOL010349 itcm_i_157 158 8-epilpganic acid_qt 82509-41-9 158144 CHEMBL1079678 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT05320 MOL003203 itcm_i_158 159 Γ-hydroxyarginine 6503-88-8 C/C3=C\C[C@@]1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT08105 MOL006497 itcm_i_159 160 platycodigenin 22327-82-8 12314399 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C(=O)O)C 0 SMIT07728 TCMID_I_17515 MOL006049 itcm_i_160 161 8-o-acetylharpagide itcm_i_161 162 prunin 529-55-5 92794 CHEMBL469654 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O 2 SMIT10255 TCMID_I_17989 MOL009072 itcm_i_162 163 atractylenolideii 73069-14-4 14448070 CHEMBL485805 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C 0 SMIT02729 MOL000044 itcm_i_163 164 anemarrhenasaponin-i_qt [H][C@@]12/C=C(C)\[C@H](O)C[C@]1([H])[C@@](C)(O)CCC2C(C)C 0 SMIT06435 MOL004524 itcm_i_164 165 3-o-(6-o-methyl-Β-d-glucuronopyranosyl)methyl asiatate 140366-50-3 3072094 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)O)O)O)C)C)C2C1C)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)O)O)O)C)C)C2C1C)C)C(=O)OC 0 SMIT03061 MOL000462 itcm_i_165 166 procyanidin b1-3'-o-gallate 72193635 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 SMIT17309 TCMID_I_17863 itcm_i_166 167 sarothralen a 105214-57-1 101708792 CHEMBL4285475 CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)C/C=C(\C)/CCC=C(C)C)O CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)CCC=C(C)C)O 1 SMIT17596 TCMID_I_19370 MOL007870 itcm_i_167 168 25(r,s)spirost-5-ene-3beta,14alpha-diol-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-glucopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranose CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11445 MOL010392 itcm_i_168 169 5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one 10479460 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT08667 MOL007182 itcm_i_169 170 (6r,8r,9e)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5h-cyclodeca[b]furan-4-one 11747425 C[C@@H]1C[C@H](/C=C(/CC2=C(C(=CO2)C)C(=O)C1)\C)OC 1 SMIT03625 MOL001157 itcm_i_170 171 ginsenoside ia 76602687 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT15562 TCMID_I_8412 itcm_i_171 172 melittoside_qt [H][C@]13CC12C[C@H](C)C(=O)[C@]2([H])C3(C)C 0 SMIT05730 MOL003699 itcm_i_172 173 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromone 17245-30-6 389001 CHEMBL3109440 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 3 SMIT06488 MOL004598 itcm_i_173 174 vitexin-2-o-p-coumarate C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09791 MOL008509 itcm_i_174 175 nootkatin 924491 238797 CHEMBL1700891 CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O 1 SMIT04283 TCMID_I_15694 MOL001948 itcm_i_175 176 6-galloylglucose 34781-46-9 250398 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)O)O 1 SMIT02150 TCMID_I_24471 itcm_i_176 177 geniposidie acid_qt 27741-01-1 443354 CHEMBL460031 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT04045 MOL001669 itcm_i_177 178 quercetin-3-o-.beta.-d-glucopyranoside 482-35-9 15959354 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO C1C(C(C(C(C1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO 3 SMIT10438 MOL009282 itcm_i_178 179 3-vinyl-1,2-dithia-4-cyclohexene-2-oxide C[C@H]1/C=C\CSS1=O 0 SMIT18178 cf_1747 TCMID_I_22498 itcm_i_179 180 periplocagenin CO/C5=C/[C@@H](C)O[C@@H](O[C@H]4CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@H](C)O)C4)C5=O 0 cf_5607 TCMID_I_16929 itcm_i_180 181 puerarin-xyloside i O=c4c(c1ccc(O)cc1)coc5c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc45 3 SMIT17368 cf_2593 TCMID_I_18168 itcm_i_181 182 2-tridecyl-4(1h)-quinolone 594530 CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 2 SMIT17997 TCMID_I_21609 itcm_i_182 183 3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanamide 16119667 CHEMBL206409 COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O 2 SMIT08389 MOL006834 itcm_i_183 184 japondipsaponin e1 11968646 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC5CCC6(C(C5(C)CO)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O 0 cf_5674 TCMID_I_11814 itcm_i_184 185 buergerinin b 919769-83-8 91885076 C[C@@]1(C[C@H]([C@]2([C@@H]1COC(=O)C2)O)O)O CC1(CC(C2(C1COC(=O)C2)O)O)O 0 SMIT14511 TCMID_I_2703 itcm_i_185 186 xenognosin b 1890-99-9 5280551 CHEMBL253514 COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 SMIT05147 TCMID_I_22767 MOL003003 itcm_i_186 187 murolan-3,9(11)-diene-10-peroxy 536595 CC1C=CC(C2C1CCC(=C)C2OO)C(C)C CC1C=CC(C2C1CCC(=C)C2OO)C(C)C 0 SMIT05618 MOL003566 itcm_i_187 188 phenethyl isobutyrate 103-48-0 7655 CHEMBL3184929 CC(C)C(=O)OCCC1=CC=CC=C1 CC(C)C(=O)OCCC1=CC=CC=C1 1 SMIT04750 MOL002531 itcm_i_188 189 glaucoside,c CO[C@@H]6C[C@@H](O[C@H]3C/C2=C/CC1C(=O)C[C@@H]4CO[C@]5(C)O/C=C(CC[C@@H]1[C@]2(C)C[C@H]3O)\[C@H]45)O[C@@H](C)[C@H]6OC 0 SMIT08462 TCMID_I_29340 MOL006922 itcm_i_189 190 trichilinin d 220698-24-8 21581581 CC(=O)O[C@H]1C[C@@H]2[C@]3([C@H](C[C@H]([C@@]4([C@@H]3[C@H]([C@H]([C@]2(C5=CC[C@H]([C@]15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)/C=C/C7=CC=CC=C7)C CC(=O)OC1CC2C3(C(CC(C4(C3C(C(C2(C5=CCC(C15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)C=CC7=CC=CC=C7)C 2 SMIT11661 TCMID_I_21539 MOL010648 itcm_i_190 191 fru 1624243 2723872 CHEMBL2325229 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O C1C(C(C(C(O1)(CO)O)O)O)O 0 SMIT09162 MOL007789 itcm_i_191 192 polygosides e CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11459 MOL010407 itcm_i_192 193 curculigine b CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]3CC[C@@]4(O)/C2=C/C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]2CC[C@]34C 0 SMIT06108 TCMID_I_27538 MOL004141 itcm_i_193 194 (e)-2-propenoic acid,3-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl),methyl ester O=C(/C=C/c1ccc(O)cc1)\C7=C(O)\[C@](O)(CC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)\C(O)=C([C@@H](/C5=C(O)/C4(O)C[C@@H]6OC(C/*=C(/C=C/c3ccc(O)cc3)\C(=C4/O)C5=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C7=O 2 SMIT05596 MOL003539 itcm_i_194 195 aristol-1(10)-en-12-al 22833259 C[C@@H]1CCC(=O)[C@H]2[C@]1([C@H]3[C@H](C3(C)C)C=C2)C 0 SMIT14374 TCMID_I_1703 itcm_i_195 196 mahuannin d 88010-42-8 442687 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O C1C(C(OC2=C1C(=CC3=C2C4CC(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O 4 SMIT10344 MOL009180 itcm_i_196 197 26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranoside_qt O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC(=O)[C@@H]2[C@@H](C(=O)CC[C@@H](C)CO)C)C)C SMIT10576 MOL009449 itcm_i_197 198 zinc00968101 464-45-9 1201518 CHEMBL3186705 C[C@]12CC[C@H](C1(C)C)C[C@H]2O CC1(C2CCC1(C(C2)O)C)C 0 SMIT04341 MOL002023 itcm_i_198 199 (3s,11s)-11-[[(2r,3r,4s,5s,6r)-3-[[(2s,3r,4s,5s,6r)-3-[[(2s,3r,4s,5r,6s)-5-[[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-methyl-4-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-3,4-dihydroxy-6-methyl-2-tetrahydropyrany 4289-32-0 O=C2Nc1ccccc1O[C@@H]2O 1 SMIT07047 MOL005262|MOL005265 itcm_i_199 200 prosapogenin a of dioscin COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10887 TCMID_I_39420 MOL009804 itcm_i_200 201 (6s)-6-[(1r,4s,5s)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one 120681-81-4 14287397 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O 0 SMIT03449 MOL000962 itcm_i_201 202 granatin b 77322-54-4 50903199 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C(C6(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)(O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C(C6(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)(O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O 4 SMIT10432 MOL009276 itcm_i_202 203 24-ethylcholest-4-en-3-one 67392-96-5 15596633 CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C 0 SMIT04121 MOL001755 itcm_i_203 204 amaranthin_qt 15167-84-7 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H](O)[C@@H]1O 1 SMIT03917 MOL001512|MOL006081 itcm_i_204 205 saikosaponin e_qt CO[C@H]2C/C=C(C)/Cc1occ(C)c1C(=O)C[C@H](C)C2 1 SMIT06571 MOL004704 itcm_i_205 206 (s)-2-butanol 4221-99-2 444683 CC[C@H](C)O CCC(C)O 0 SMIT13382 MOL012643 itcm_i_206 207 glansreginin a 16104376 CC(C/C=C/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2(CC(=O)NC3=CC=CC=C32)C(=O)O)O)O)O)[C@@H](CC(=O)O)O CC(CC=CC=C(C)C(=O)OCC1C(C(C(C(O1)OC2(CC(=O)NC3=CC=CC=C32)C(=O)O)O)O)O)C(CC(=O)O)O 1 SMIT10281 TCMID_I_27480 MOL009104 itcm_i_207 208 oxymatrine TCMID_I_16440 MOL006634 itcm_i_208 209 scandoside_qt 18842-99-4 21602023 CHEMBL459415 C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT04037 MOL001657|MOL001662 itcm_i_209 210 3,3-dimethylpentane 562-49-2 11229 CHEMBL3188231 CCC(C)(C)CC CCC(C)(C)CC 0 SMIT06796 MOL004967 itcm_i_210 211 rehmaglutin a 103744-82-7 5320903 CHEMBL2332356 C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)O)O C1COC2C3C1C(C(C3(CO2)O)O)O 0 SMIT05761 TCMID_I_18574 MOL003731 itcm_i_211 212 ardisiamamilloside f_qt 310396-66-8 [H][C@@]9(O[C@@H]3[C@@H](O)[C@@H](O[C@]1([H])O[C@H](CO)[C@@H](O)C[C@H]1O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@]3([H])O[C@H]8CC[C@@]4(C)[C@@]([H])(CC[C@]6(C)[C@]4([H])CC[C@]7(C)[C@]5([H])C[C@@](C)(C(=O)O)CC[C@]5(CO)[C@H](O)C[C@@]67C)C8(C)C)O[C@H](CO)[C@@H](O)C[C@H]9O 0 SMIT11974 MOL011016 itcm_i_212 213 (20s, 22r)- 3β, 5β-diol-spirost-25(27)-en-5-o-β-d-glucopyranoside C=C1CC[C@@]6(OC1)OC5CC4C3CC[C@]27COC(CO)[C@@H](O)[C@H](O)C(O)C(O)(CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C)O7 0 cf_6927 itcm_i_213 214 cepharanoline 27686-34-6 5315779 CHEMBL496044 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3 4 SMIT08511 TCMID_I_3411 MOL006987 itcm_i_214 215 cryptogenin 468-99-5 21117640 CHEMBL389341 C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO 0 SMIT10469 TCMID_I_4279 MOL009324 itcm_i_215 216 beta-muurolene 25203009 CC1=CC[C@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C CC1=CCC2C(C1)C(CC=C2C)C(C)C 0 SMIT06022 MOL004037 itcm_i_216 217 3,4β-dihydro-15-dehydrolactucopicrin C=C1C(=O)O[C@H]4[C@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)C/C(C)=C\3C(=O)C[C@H](C=O)[C@@H]34 1 cf_3530 TCMID_I_5584 itcm_i_217 218 orcinol glucoside 21082-33-7 12315192 CHEMBL2425246 CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O 1 SMIT00197 TCMID_I_16162 MOL004133 itcm_i_218 219 lysimachigenoside e_qt C/C=C(C)\C(=O)OCC15C(O)CC(C)(C)CC1/C4=C/CC3C2(C)CCC(O)C(C)(C)C2CCC3(C)C4(C)C[C@H]5OC(C)=O 0 SMIT12735 MOL011893 itcm_i_219 220 7-hydroxy-2-(2-hydroxy)propyl-5-methyl-benzopyran-gamma-one Cc1cc(O)cc2oc(C[C@@H](C)O)cc(=O)c12 2 SMIT04774 TCMID_I_31204 MOL002555 itcm_i_220 221 milletol SMIT02212 TCMID_I_24620 itcm_i_221 222 thalmelatidine 31199-55-0 56842063 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC 4 SMIT10045 MOL008823 itcm_i_222 223 15ξ-hydroxypinusolidic acid C=C2CC[C@H]1[C@](C)(C)CCC[C@]1(C)[C@H]2CC/C3=C/[C@H](O)OC3=O.O=CO 0 cf_1109 itcm_i_223 224 1,2,6-tri-o-galloyl-Β-d-glucose 440308 CHEMBL447974 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 SMIT18000 TCMID_I_21626 itcm_i_224 225 4-ethyl-paeoniflorin C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08525 TCMID_I_34460 MOL007007 itcm_i_225 226 (+)-pinoresinol-di-o-Β-d-glucoside 63902-38-5 174003 CHEMBL450911 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O 2 SMIT10204 MOL009010 itcm_i_226 227 25-o-acetyl-7,8-didehydrocimigenol-3-o-Α-l-araloside CC(=O)O[C@](C)(C)C1OC28O[C@@H]1CC(C)C2CC7(C)CCC56C/C(=C\C[C@@H]4C(C)(C)C(O[C@H]3OCC(O)C(O)C3O)CCC45C6)C7(C)C8O 0 SMIT12822 MOL012005 itcm_i_227 228 (2r,3s)-2-(3,5-dihydroxyphenyl)chroman-3,5,7-triol CC2(C)[C@H]3C[C@H]1C[C@@]1(C)[C@@H]2C3 0 SMIT06465 MOL004571 itcm_i_228 229 alpha-tocopherylquinone 2067006 2734086 CHEMBL1223852 CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C 0 SMIT02110 TCMID_I_24371 itcm_i_229 230 papyrioside l- iia 59112-65-1 [H][C@@]8(O[C@H]7C[C@@H](O)[C@H](OC[C@H]6O[C@@H](OC(=O)[C@@]45CC[C@]1(C)/C(=C\[C@@H](OC)[C@@]3([H])[C@@]1(C)CC[C@@]2([H])C(C)(C)C(=O)CC[C@@]23C)[C@]4([H])CC(C)(C)C(=O)C5)[C@H](O)[C@@H](O)[C@@H]6O)O[C@@H]7CO)O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]8O 0 SMIT09342 MOL008004 itcm_i_230 231 echinothiophene O=C3OC(/C=C\C=C\CCO)c4c(O[C@@H]1OC(CO)C(O)C(O)C1O)cc2cc(CO)sc2c34 2 SMIT13567 MOL012839 itcm_i_231 232 glaucogenin a 81474-76-2 21574519 C[C@]12C[C@H]([C@@H](CC1=CC[C@@H]3[C@@H]2CCC4=CO[C@@]5([C@H]4[C@@H](CO5)OC3=O)C)O)O CC12CC(C(CC1=CCC3C2CCC4=COC5(C4C(CO5)OC3=O)C)O)O 0 SMIT02111 TCMID_I_24375 itcm_i_232 233 1,2-epoxyoctadecane 7390-81-0 23872 CCCCCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCCCC1CO1 0 SMIT10682 MOL009566 itcm_i_233 234 alpha-d-galp-(1->6)-alpha-d-galp-(1->6)-d-glu 13382-86-0 5461026 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O 0 SMIT03357 MOL000838 itcm_i_234 235 absinthiin itcm_i_235 236 cruex 112-38-9 5634 CHEMBL1276010 C=CCCCCCCCCC(=O)O C=CCCCCCCCCC(=O)O 0 SMIT06614 MOL004755 itcm_i_236 237 wln: qv4 109-52-4 7991 CHEMBL268736 CCCCC(=O)O CCCCC(=O)O 0 SMIT05053 MOL002885 itcm_i_237 238 lucidumoside d_qt 104121-88-2 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC(O)O1 0 SMIT06947 MOL005147 itcm_i_238 239 lobelinin 132493118 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)OC9C(C(C(C(O9)COC(=O)C=CC1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O)OC(=O)C=CC1=CC=C(C=C1)O 6 SMIT19313 TCMID_I_31457 itcm_i_239 240 shisonin 5282068 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O 4 SMIT07875 TCMID_I_19823 MOL006224 itcm_i_240 241 sympamin 51-64-9 5826 CHEMBL612 C[C@@H](CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N 1 SMIT06386 MOL004466 itcm_i_241 242 beta-glycyrrhetinic acid 1449-05-4 73398 CHEMBL454067 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 SMIT06826 MOL005002 itcm_i_242 243 icarside e5 126176-79-2 124222263 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO 2 SMIT09952 MOL008715 itcm_i_243 244 (1s,3ar,4r,8as)-7-isopropyl-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol 87701-68-6 10988340 CHEMBL2386511 CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1)(C)O CC(C)C1=CC2C(CCC2(C)O)C(CC1)(C)O 0 SMIT03346 MOL000827 itcm_i_244 245 ginkgolic acid 22910-60-7 5281858 CHEMBL445177 CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT02570 TCMID_I_8402 itcm_i_245 246 xylostosidine 14466553 C=C[C@@H]1[C@@H]2C[C@H]3N(CCS3)C(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C=CC1C2CC3N(CCS3)C(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05257 MOL003124 itcm_i_246 247 (1s,2r,5s)-2,6,6-trimethylnorpinane 6876-13-7 10969850 C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C CC1CCC2CC1C2(C)C 0 SMIT07618 MOL005929 itcm_i_247 248 1,2,3,7-tetramethylindole 599503 CC1=C2C(=CC=C1)C(=C(N2C)C)C CC1=C2C(=CC=C1)C(=C(N2C)C)C 2 SMIT13137 MOL012379 itcm_i_248 249 hispaglabridin b 68978-02-9 15228661 CHEMBL464582 CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C 2 SMIT06748 TCMID_I_9557 MOL004906 itcm_i_249 250 selina-4(15),7(11)-diene 515-17-3 10655819 CC(=C1CC[C@]2(CCCC(=C)[C@@H]2C1)C)C CC(=C1CCC2(CCCC(=C)C2C1)C)C 0 SMIT17655 TCMID_I_19666 itcm_i_250 251 trans-isoelemicin 5273-85-8 5318557 CHEMBL121548 C/C=C/C1=CC(=C(C(=C1)OC)OC)OC CC=CC1=CC(=C(C(=C1)OC)OC)OC 1 SMIT16027 TCMID_I_11405 itcm_i_251 252 n,n-dimethylconiine C/C(C)=C\CCC(CO)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC4(C)C3CCC8C4(C)CCC7C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)CCC78C=O 0 SMIT11073 TCMID_I_6331 MOL009994 itcm_i_252 253 n-isobutyl-decatrans-2-trans-4-dienamide 109-26-2 5318516 CHEMBL271242 CCCCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT01217 TCMID_I_11266 MOL001590 itcm_i_253 254 prehnitol 488-23-3 10263 CHEMBL1797278 CC1=C(C(=C(C=C1)C)C)C CC1=C(C(=C(C=C1)C)C)C 1 SMIT10934 MOL009852 itcm_i_254 255 akebiasaponin d_qt 87733-79-7 CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CC5[C@]3(C)CC[C@@H](O)[C@@](C)(CO)C3CCC456 0 SMIT05241 MOL003107 itcm_i_255 256 (3r,20s)-3-acetoxy-20-hydroxydammar-24- ene C/C(C)=C/CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]34C 0 SMIT03608 MOL001139 itcm_i_256 257 [(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-hydroxy-3-methyl-butanoate 479502 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C 1 SMIT09118 MOL007739 itcm_i_257 258 dinatin 1447-88-7 5281628 CHEMBL293776 COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O 3 SMIT04104 MOL001735 itcm_i_258 259 2,6,10,14-tetramethylhexadecane 638-36-8 12523 CCC(C)CCCC(C)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT00881 TCMID_I_24681 MOL001395|MOL003457 itcm_i_259 260 fraxinellone 28808-62-0 124039 CHEMBL257170 CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3 CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3 1 SMIT07907 TCMID_I_7944 MOL006258 itcm_i_260 261 3Β-o-Β-d-glucopyranosyl-20-o-[Α-l-arabino-pyranosyl(1?)-Β-d-glucopyranosyl]3Β,12Β,20(s)-trihydroxydammar-24-ene 10772107 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C 0 SMIT15612 TCMID_I_8604 itcm_i_261 262 isoamyl butyrate 106-27-4 7795 CHEMBL3187370 CCCC(=O)OCCC(C)C CCCC(=O)OCCC(C)C 0 SMIT12468 MOL011592 itcm_i_262 263 lucidumoside c 354553-73-4 10793430 CCOC(COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O CCOC(COC(=O)CC1C(=COC(C1=CC)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O 1 SMIT06977 cf_4375 TCMID_I_13049 MOL005181 itcm_i_263 264 3Β-acetoxy-16Β-hydroxydammar-24-ene CC(=O)O[C@H]4CC[C@@]1(C)[C@H](CC[C@]3(C)[C@@H]1C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT03618 MOL001150 itcm_i_264 265 asperglaucide 56121-42-7 9832120 CHEMBL473971 CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 SMIT04053 TCMID_I_32319 MOL001677 itcm_i_265 266 3Β-hydroxy-5Α-pregn-16(17)en-20-one-3-o-Β-d-xylopyranosyl(1?)-[Β-d-xylopyranosyl-(1?)]-Β-d-glucopyranosyl(1?)-[Α-l-rhamnopyranosyl(1?)]-Β-d-galactopyranoside_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09833 MOL008565 itcm_i_266 267 ajugasterone c 23044-80-6 441826 CHEMBL3793486 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O 0 SMIT09129 TCMID_I_811 MOL007751 itcm_i_267 268 benzoylhypacoitine TCMID_I_32401 itcm_i_268 269 glucocheirolin_qt 15592-36-6 23681461 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+] 0 SMIT12049 MOL011104 itcm_i_269 270 zanthoxyline 5315427 CHEMBL3597759 COC1=C(C=CC2=CN=C3C(=C21)C=CC4=CC5=C(C=C43)OCO5)O COC1=C(C=CC2=CN=C3C(=C21)C=CC4=CC5=C(C=C43)OCO5)O 4 cf_3078 TCMID_I_22954 itcm_i_270 271 2-(2-furylmethyl)-5-methylfuran 13678-51-8 595524 CC1=CC=C(O1)CC2=CC=CO2 CC1=CC=C(O1)CC2=CC=CO2 2 SMIT13826 MOL013134 itcm_i_271 272 (20r)-3Β-acetoxy-16Β-dihydroxydammar-24-ene C/C(C)=C\CC[C@@H](C)[C@H]1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT03615 MOL001147 itcm_i_272 273 2-acetylthiophene, 5-(2-thienyl)- 3515-18-2 606422 CHEMBL1345360 CC(=O)C1=CC=C(S1)C2=CC=CS2 CC(=O)C1=CC=C(S1)C2=CC=CS2 2 SMIT13561 MOL012833 itcm_i_273 274 berbamine 478-61-5 275182 CHEMBL504323 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC 4 SMIT04608 TCMID_I_2300 MOL002352 itcm_i_274 275 1-hydroxy-2,3,4,6-tetramethoxy-xanthone 11522801 COC1=CC2=C(C=C1)C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O 3 SMIT09306 MOL007965 itcm_i_275 276 apigenin-5-rhamnoside C[C@@H]4O[C@@H](Oc2cc(O)cc3oc(c1ccc(O)cc1)cc(=O)c23)[C@H](O)[C@H](O)[C@H]4O 3 SMIT14335 cf_3980 TCMID_I_1498 itcm_i_276 277 decyl dichloroacetate 83005-00-9 522796 CCCCCCCCCCOC(=O)C(Cl)Cl CCCCCCCCCCOC(=O)C(Cl)Cl 0 SMIT12542 MOL011671 itcm_i_277 278 cis-1',2'-epoxyasarone COc2cc(OC)c([C@@H]1O[C@@H]1C)cc2OC 1 SMIT15277 cf_5096 TCMID_I_7055 itcm_i_278 279 ningpogoside b 101625377 C1CO[C@@H]2[C@H]1[C@@H](C(=C2)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT16863 TCMID_I_15608 itcm_i_279 280 (13s)-13-[(4-o-acetyl-6-deoxy-alpha-l-mannopyranosyl)oxy]-labda-8(20),14-diene C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CC[C@@](C=C)(O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)OC(=O)C)C)C)C)(C)C SMIT11512 MOL010462 itcm_i_280 281 methyl-Α-d-fructofuranoside 128889 CHEMBL500884 CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO 0 SMIT16624 TCMID_I_14441 itcm_i_281 282 physcion-9-o-beta-d-glucopyranoside SMIT19434 TCMID_I_31801 itcm_i_282 283 dictamnusine_qt CCC1(C)[OH+][C+]45(COC(C)=O)[C@H](O)C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c3ccccc3)C4[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)O 2 SMIT07906 MOL006257 itcm_i_283 284 allyl cinnamate 1866-31-5 641423 CHEMBL2268886 C=CCOC(=O)/C=C/C1=CC=CC=C1 C=CCOC(=O)C=CC1=CC=CC=C1 1 SMIT12975 TCMID_I_33419 MOL012181 itcm_i_284 285 astrasieversianin xv 101843-83-8 127984 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]45CC46CC[C@@]7([C@H]([C@@H](C[C@]7(C6C[C@H](C5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)OC8C(C(C(CO8)O)O)O)C)O)C9(CCC(O9)C(C)(C)O)C)C)O)O)O)O)O 0 SMIT03027 TCMID_I_1949 MOL000419 itcm_i_285 286 (s)-1-phenyl-2-propen-1-ol 39623-35-3 10197720 CHEMBL325573 C=C[C@@H](C1=CC=CC=C1)O C=CC(C1=CC=CC=C1)O 1 SMIT12989 MOL012197 itcm_i_286 287 methyl sebacate 106-79-6 7829 CHEMBL3186083 COC(=O)CCCCCCCCC(=O)OC COC(=O)CCCCCCCCC(=O)OC 0 SMIT05920 MOL003919 itcm_i_287 288 fmt 15907-03-6 44152240 C(=O)O.[Cu] C(=O)O.[Cu] 0 SMIT04212 MOL001859 itcm_i_288 289 3-o-tiglate derivative C/C=C(C)\C(=O)Oc1cc(C)ccc1C(C)(CO)OC 1 SMIT03144 TCMID_I_26977 MOL000583 itcm_i_289 290 jujubasaponin vi 73981640 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O 0 SMIT13692 cf_1793 TCMID_I_11903 MOL012983 itcm_i_290 291 (z)-2-[[(z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid 69188-40-5 6440421 C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)O CC=C(C)C(=O)OCC(=CC)C(=O)O 0 SMIT09591 MOL008281 itcm_i_291 292 isodecanol 68526-85-2 32898 CC(C)CCCCCCCO CC(C)CCCCCCCO 0 SMIT11732 MOL010732 itcm_i_292 293 anemarans a, b, c, d 24726 CHEMBL155926 C(/C=C/Cl)Cl 0 SMIT18742 TCMID_I_24962 itcm_i_293 294 dimethyl (methylenedi-4,1-phenylene)biscarbamate 7450-63-7 99337 COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC 2 SMIT13417 MOL012681 itcm_i_294 295 smr000232338 5629-60-7 10429112 CHEMBL1449034 C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 SMIT09752 MOL008463 itcm_i_295 296 ginsenoside rg5 186763-78-0 11550001 CHEMBL400244 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C 0 SMIT07165 TCMID_I_33063 MOL005400 itcm_i_296 297 1,7-diphenyl-5-hydroxy-6-hepten-3-one 87095-74-7 73180991 C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O 2 SMIT02881 MOL000238 itcm_i_297 298 atratoside a, b, c, c, d SMIT18683 TCMID_I_24734 itcm_i_298 299 ent-16Α-methoxy-kauran-17-ol 23259970 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(COC)O)(C)C 0 SMIT16512 TCMID_I_13977 itcm_i_299 300 psilostachyin a 3533-47-9 5320767 CHEMBL270060 C[C@H]1CC[C@@H]2[C@H]([C@]([C@@]13CCC(=O)O3)(C)O)OC(=O)C2=C CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C 0 SMIT10183 MOL008985 itcm_i_300 301 saucerneol c COc4cc([C@@H](O)[C@H](C)Oc3ccc([C@@H]2O[C@H](c1ccc(O)c(OC)c1)[C@@H](C)[C@@H]2C)cc3OC)ccc4O 3 cf_4796 TCMID_I_19385 itcm_i_301 302 methyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate 27934-98-1 442425 C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT10756 MOL009660 itcm_i_302 303 butyl 3-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate 11327449 CCCCOC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 SMIT09089 MOL007709 itcm_i_303 304 trans-fagaramide 495-86-3 5281772 CHEMBL252709 CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2 1 SMIT15374 TCMID_I_7701 itcm_i_304 305 8-methoxy-9-o-angeloylthymol 21592275 CHEMBL1795996 C/C=C(/C)\C(=O)OCC(C)(C1=C(C=C(C=C1)C)O)OC CC=C(C)C(=O)OCC(C)(C1=C(C=C(C=C1)C)O)OC 1 SMIT16480 cf_4405 TCMID_I_13832 itcm_i_305 306 3Α,15Α-diacetoxy-22Α-hydroxylanosta-7,9(11),24-trien-26-oic acid CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)[C@@H](O)C/C=C(\C)/C(=O)O)OC(=O)C)C)C)C SMIT12074 MOL011139 itcm_i_306 307 myristargenol b 119802-37-8 COc2cc(C[C@H](C)[C@H](C)[C@@H](O)c1ccc(O)c(OC)c1)ccc2O 2 SMIT10406 TCMID_I_15194 MOL009246 itcm_i_307 308 6-methyl-7-(3-oxobutyl)-bicyclo[4.1.0]heptan-3-one 71363803 CC(=O)CCC1C2C1(CCC(=O)C2)C 0 cf_3265 TCMID_I_14634 itcm_i_308 309 piperitylhonokiol 13337242 CHEMBL4176161 CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C 2 SMIT05018 cf_7140 TCMID_I_17445 MOL002846 itcm_i_309 310 wln: rvo2r 94-47-3 7194 CHEMBL2252208 C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2 2 SMIT11585 MOL010556 itcm_i_310 311 ilekudinoside j_qt O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@]2(C(=C4[C@@]5(CC2)CC[C@](OC5=O)([C@@]4(C)O)C)[C@@H](C3)O)C)C)(CC1)C)(C)C SMIT08116 MOL006511 itcm_i_311 312 cornudentanone 110979-06-1 442735 CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C 0 SMIT07251 TCMID_I_4061 MOL005503 itcm_i_312 313 phenol,2-methoxy CCCCCCCCCCC[C@H](CCC(OC)=O)C 0 SMIT07657 MOL005974 itcm_i_313 314 3Β,6Α,12Β-triol-22,23,24,25,26,27-hexanordammaran-20-one CC(=O)C1CCC4(C)C1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13379 MOL012640 itcm_i_314 315 danshenxinkun c 65907-77-9 5320114 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C 2 SMIT14894 cf_1844 TCMID_I_4633 itcm_i_315 316 methyl (4r)-4-[(5r,10s,12s,13r,14r,17r)-12-acetoxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate C1C(=O)C([C@H]2[C@](C1)(C1=C(C(=O)C2)[C@]2([C@]([C@@H](C1=O)OC(=O)C)([C@H](CC2=O)[C@H](C)CCC(=O)OC)C)C)C)(C)C SMIT12229 MOL011306 itcm_i_316 317 isomaculosidine 518-96-7 3083609 CN1C2=C(C=C(C=C2OC)OC)C(=O)C3=C1OC=C3 CN1C2=C(C=C(C=C2OC)OC)C(=O)C3=C1OC=C3 3 SMIT07910 TCMID_I_11515 MOL006261 itcm_i_317 318 hordenine-o-[(6'-o-trans-cinnamoyl)-4'-o-Β-d-glucopyranosyl-Α-l-rhamnopyranoside C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08982 MOL007572 itcm_i_318 319 interiotherin a 181701-06-4 21125391 CHEMBL484669 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 3 SMIT10372 TCMID_I_11100 MOL009208 itcm_i_319 320 achyranthesterone a OC(O)([C@H](CCC(O)(C)C)O)[C@@H]1CC[C@]2(O)[C@@]1(C)CC[C@H]([C@@]3(C)[C@H]4C[C@H](O)[C@H](O)C3)C2=CC4=O 0 SMIT13224 MOL012475 itcm_i_320 321 afzelin 482-39-3 5316673 CHEMBL240528 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 SMIT06293 TCMID_I_24286 MOL004362 itcm_i_321 322 trichotomoside COc5ccc(CCO[C@@H]4O[C@@H](COC(=O)/C=C\c1ccc(O)c(OC)c1)[C@H](OC(=O)/C=C\c2ccc(O)c(OC)c2)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]4O)cc5O 3 SMIT02811 TCMID_I_27064 MOL000148 itcm_i_322 323 gomphrenin ? SMIT18662 TCMID_I_24607 itcm_i_323 324 2-cyclohexyldecane 13151-73-0 524432 CCCCCCCCC(C)C1CCCCC1 CCCCCCCCC(C)C1CCCCC1 0 cf_2122 TCMID_I_4496 MOL004770 itcm_i_324 325 6-methoxysalicylic acid 3147-64-6 591524 CHEMBL3093473 COC1=CC=CC(=C1C(=O)O)O COC1=CC=CC(=C1C(=O)O)O 1 SMIT12957 MOL012159 itcm_i_325 326 5-ene-methyl-cholate-3-o-beta-d-glucuronopyranosyl-(14)-alpha-l-rhamnopyranoside SMIT19185 TCMID_I_30949 itcm_i_326 327 arachide acid SMIT02271 TCMID_I_24737 itcm_i_327 328 gibberellin 7 C=C1C[C@]25C[C@H]1CC[C@H]2[C@@]34CC[C@H](O)[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT03796 MOL001358 itcm_i_328 329 6-o-β-d-glucopyranosyl-20-o-β-d-glucopyranosyl-3β,6α,12β,20(s),25-pentahydroxydammar-23-ene CC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@H]2CC[C@]6(C)[C@@H]2[C@H](O)C[C@@H]5[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]56C 0 cf_4823 itcm_i_329 330 zizyphusine 107446-79-7 102063083 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)O)C C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)O)C 2 SMIT03944 MOL001546 itcm_i_330 331 zinc01716732 C/C(C)=C\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]5(C)[C@@H]1[C@H](O)C[C@@H]4[C@@]3(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]3CC[C@]45C 0 SMIT06491 MOL004601 itcm_i_331 332 erysimoside 7082-34-0 12308885 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT05909 TCMID_I_7319 MOL003907 itcm_i_332 333 24-methylcholest-5-enyl-3belta-o-glucopyranoside_qt O=S(=O)(O)O/N=C(Cc1cn(S(=O)(=O)O)c2ccccc12)/S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O 2 SMIT07193 MOL005435 itcm_i_333 334 8-methyl capricacid 13828369 CC[C@H](C)CCCCCCC(=O)O 0 SMIT16552 TCMID_I_14207 itcm_i_334 335 dihydrokaempferol-3-o-Α-l-rhamnopyranoside 6453452 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 2 SMIT15078 TCMID_I_5658 itcm_i_335 336 croton oil 8001-28-3 SMIT02020 TCMID_I_24133 itcm_i_336 337 polyfuroside po7 CO[C@]%10(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]9C[C@H]8[C@H]7C/C=C\6C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)CC[C@]6(C)[C@@H]7CC[C@]8(C)[C@H]9[C@@H]%10C 0 SMIT17267 cf_5983 TCMID_I_17612 itcm_i_337 338 oxyresveratrol-3'-o-Β-glucopyranoside OCC3O[C@H](Oc2cc(O)cc(/C=C/c1ccc(O)cc1O)c2)C(O)C(O)C3O 2 SMIT13472 MOL012740 itcm_i_338 339 jatamansinlo 759302 CHEMBL503137 CC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C 2 SMIT19061 TCMID_I_30103 itcm_i_339 340 3Β-[(o-Β-d-ribopyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid o-Α-l-rhamno-pyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranosyl ester SMIT17479 TCMID_I_18821 itcm_i_340 341 gentirigeoside d 44422967 CHEMBL223242 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C[C@@H]([C@@H]([C@](O6)(C)CO)O)O)C(=O)O CC12CCC(C1CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)CO)O)O)O)C)C)C6(CC(C(C(O6)(C)CO)O)O)C(=O)O 0 SMIT05277 MOL003148 itcm_i_341 342 d-dihydrocarvone 5524-05-0 22227 CHEMBL2268553 C[C@@H]1CC[C@H](CC1=O)C(=C)C CC1CCC(CC1=O)C(=C)C 0 SMIT12705 TCMID_I_28676 MOL011860 itcm_i_342 343 (1r,3ar,4r,7r)-7-isopropenyl-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulene 22567-17-5 15560285 C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@H]2C)C(=C)C CC1CCC(C=C2C1CCC2C)C(=C)C 0 SMIT02856 MOL000209 itcm_i_343 344 ajugamarin h1 122616-88-0 21629954 CHEMBL1813863 CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C(=CC)C)COC(=O)C 0 cf_3402 itcm_i_344 345 pseudolaroside c C1(=CC=C(C=C1)C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO SMIT10106 MOL008895 itcm_i_345 346 tangshenoside i 117278-74-7 6441191 CC(CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT09682 cf_1973 TCMID_I_20656 MOL008379 itcm_i_346 347 wikstrosin 65556-47-0 O=c4ccc3cc(c1c(O)ccc2ccc(=O)oc12)c(O)cc3o4 4 SMIT12060 MOL011124 itcm_i_347 348 c10328 480-79-5 5281733 CHEMBL488203 C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C 0 SMIT08734 MOL007266 itcm_i_348 349 cis-2-undecenal 71277-05-9 6431019 CCCCCCCC/C=C\C=O CCCCCCCCC=CC=O 0 SMIT06536 MOL004651 itcm_i_349 350 chrysosplenelin 603-56-5 5281608 CHEMBL33256 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O 3 SMIT02073 TCMID_I_24284 itcm_i_350 351 ardisianone b 97987-90-1 CCCCCC(CCC(OC)\C=C\CC)C1=C(O)C(=O)C=CC1=O 0 SMIT11977 TCMID_I_26142 MOL011020 itcm_i_351 352 malonylginsenosiderd 14162967 CHEMBL4209166 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 SMIT16418 TCMID_I_13436 itcm_i_352 353 sesamolinol 100016-94-2 443019 COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O 2 SMIT10917 TCMID_I_19766 MOL009835 itcm_i_353 354 2Α,3Β,6Α-trihydroxytaraxer-14-en C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09317 MOL007977 itcm_i_354 355 gypenoside xxv_qt 81474-84-2 441925 CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C CC(=CCCC(COC1C(C(C(C(O1)CO)O)O)O)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C=O)C)C)O)C 0 SMIT11046 MOL009967 itcm_i_355 356 sanggenone n 92280-12-1 42608044 CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C 2 SMIT13492 MOL012761 itcm_i_356 357 griffonilide 61371-55-9 100341 CHEMBL1817898 C1=CC2=CC(=O)O[C@@H]2[C@H]([C@@H]1O)O C1=CC2=CC(=O)OC2C(C1O)O 0 SMIT12287 MOL011368 itcm_i_357 358 1,7-dimethylnaphthalene 575-37-1 11326 CHEMBL373024 CC1=CC2=C(C=CC=C2C=C1)C CC1=CC2=C(C=CC=C2C=C1)C 2 SMIT09615 MOL008307 itcm_i_358 359 euphohelin c 100288-18-4 101982335 C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C([C@H]([C@H](O2)[C@@H]([C@@H]3OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)C)OC(=O)C)OC(=O)C)C CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(C(O2)C(C3OC(=O)C)C)OC(=O)C6=CC=CC=C6)(C)C)OC(=O)C)OC(=O)C)C 2 SMIT14043 MOL013392 itcm_i_359 360 daucosterol_qt 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02770 MOL000094|MOL008173 itcm_i_360 361 3-epi-Α-amirin C[C@@H]5CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CCC(C)(C)C(C)(C)[C@H]1CC[C@]23C)[C@H]4[C@H]5C 0 SMIT03563 MOL001087 itcm_i_361 362 20-dio-3-acetate SMIT18359 TCMID_I_23411 itcm_i_362 363 (6r)-6-isopropyl-3-methyl-1-cyclohex-2-enone 4573-50-6 107561 CHEMBL2229207 CC1=CC(=O)[C@H](CC1)C(C)C CC1=CC(=O)C(CC1)C(C)C 0 SMIT02853 MOL000205 itcm_i_363 364 linderic acid 7089-43-2 5316956 CCCCCCC/C=C\CCC(=O)O CCCCCCCC=CCCC(=O)O 0 SMIT11878 TCMID_I_24192 MOL010912 itcm_i_364 365 2,3-dimethoxy-2-methylbutane 74421-00-4 552035 CC(C(C)(C)OC)OC CC(C(C)(C)OC)OC 0 SMIT13369 MOL012629 itcm_i_365 366 behenic acid TCMID_I_27603 itcm_i_366 367 formononetin-7-glucoside 486-62-4 3733033 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT15407 TCMID_I_7884 itcm_i_367 368 periplocoside j 119902-15-7 148050 CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O 0 SMIT07402 cf_5617 TCMID_I_16939 MOL005678 itcm_i_368 369 (5r)-5-ethyloxolan-2-one 63357-95-9 7173971 CC[C@@H]1CCC(=O)O1 CCC1CCC(=O)O1 0 SMIT13363 MOL012623 itcm_i_369 370 globulin 24839946 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)C 0 SMIT18627 TCMID_I_24488 itcm_i_370 371 macrophylloside a_qt 179457-66-0 C=C[C@@H]5[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](CC(=O)c1cccc(O)c1O)[C@H](OC(C)=O)[C@@H]2OC(=O)c3cccc(O)c3O)O/C=C\4C(=O)OCC[C@H]45 2 SMIT03190 MOL000639 itcm_i_371 372 d-camphene 1422321 92221 CHEMBL510535 CC1([C@@H]2CC[C@@H](C2)C1=C)C CC1(C2CCC(C2)C1=C)C 0 SMIT02708 TCMID_I_25001 MOL000019 itcm_i_372 373 daturicacid 506-12-7 10465 CHEMBL1172910 CCCCCCCCCCCCCCCCC(=O)O 0 SMIT14899 TCMID_I_4671 itcm_i_373 374 isoeleutherol glucosiden_qt C[C@H]4O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H](OCCc1ccc(O)c(O)c1)[C@H]2O)[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]4O 1 SMIT06876 MOL005059 itcm_i_374 375 ganoderic acid α 471002 CHEMBL602899 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 cf_3839 itcm_i_375 376 isobutylisovalerate 589-59-3 11514 CC(C)CC(=O)OCC(C)C CC(C)CC(=O)OCC(C)C 0 SMIT03973 TCMID_I_11273 MOL001581 itcm_i_376 377 desmodimine 192463 C[C@H]1[C@@H](OC(=O)CN2C(=CC=C2[C@@H]1O)C=O)C CC1C(OC(=O)CN2C(=CC=C2C1O)C=O)C 1 cf_7196 TCMID_I_5266 itcm_i_377 378 sesamoside 117479-87-5 3082856 CHEMBL2048637 C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT10918 TCMID_I_19767 MOL009836 itcm_i_378 379 luteolinidin 16975-93-2 441701 CHEMBL1275834 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O 3 SMIT04222 MOL001870 itcm_i_379 380 trigoneoside 1 C[C@@H](CC[C@@]8(O)O[C@H]7C[C@H]6[C@@H]5CC[C@@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 cf_2987 TCMID_I_21648 itcm_i_380 381 yadanzioside m_qt 101559-99-3 72961 CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C(=O)OC 1 SMIT09428 MOL008100 itcm_i_381 382 2-methyl-1,3,6-trihydroxy-9,10-anthraqui-none-3-o-beta-d-xylosyl-(1-->2)-beta-d-(6'-o-acetyl) glucoside [H][C@]12C[C@H](O)[C@@H](C)[C@@]1(C)C[C@H](O)O/C=C2/C(O)OC 0 SMIT07799 MOL006138 itcm_i_382 383 methyl 8-nonynoate 7003-48-7 23433 COC(=O)CCCCCCC#C COC(=O)CCCCCCC#C 0 SMIT11267 MOL010204 itcm_i_383 384 sequoyitol 523-92-2 439990 CHEMBL460057 COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O COC1C(C(C(C(C1O)O)O)O)O 0 SMIT12479 cf_397 TCMID_I_19742 MOL011603 itcm_i_384 385 st057701 5083-88-5 6992288 CHEMBL1397308 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC 2 SMIT06189 MOL004233 itcm_i_385 386 anacaridic acid a SMIT19085 TCMID_I_30592 itcm_i_386 387 angeloylgomisin h 66056-22-2 26204131 CHEMBL1092320 C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C 2 SMIT10154 TCMID_I_27221 MOL008955 itcm_i_387 388 glansrin d 16186813 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@H]7[C@H]([C@@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 9 SMIT10286 TCMID_I_27478 MOL009109 itcm_i_388 389 hemiphroside a 165338-27-2 124222271 COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT04974 TCMID_I_9346 MOL002789 itcm_i_389 390 meliloticacid SMIT16450 TCMID_I_13671 itcm_i_390 391 11-cyclohexylheneicosane 6703-99-7 138812 CCCCCCCCCCC(CCCCCCCCCC)C1CCCCC1 CCCCCCCCCCC(CCCCCCCCCC)C1CCCCC1 0 SMIT07257 MOL005509 itcm_i_391 392 6-oh-luteolin 18003-33-3 5281642 CHEMBL464107 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O 3 SMIT05994 MOL004004 itcm_i_392 393 anemoside b4 129741-57-7 71307558 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT04294 cf_556 TCMID_I_1182 MOL001963 itcm_i_393 394 circilinol 41365-32-6 162464 CHEMBL487213 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O 3 SMIT02178 TCMID_I_24547 itcm_i_394 395 phenethylβ-d-glucopyranoside SMIT17166 TCMID_I_17071 itcm_i_395 396 batatasin iv 60347-67-3 181271 CHEMBL228126 COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O 2 SMIT07201 TCMID_I_2166 MOL005446 itcm_i_396 397 (4as,6ar,6br,8ar,9r,10s,12as,13r,14as,14bs)-10-acetoxy-13-hydroxy-2,2,6b,9,12a,14a-hexamethyl-9-methylol-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid 130756-02-4 COc3ccc(c2coc1cc(O)ccc1c2=O)c(O)c3OC 3 SMIT05853 MOL003838 itcm_i_397 398 patuletin 519-96-0 5281678 CHEMBL465155 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O 3 SMIT06085 TCMID_I_16713 MOL004112 itcm_i_398 399 marmesine 495-32-9 26305 CHEMBL1464240 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 SMIT06647 TCMID_I_31499 MOL004793 itcm_i_399 400 celogenamide,a 767342-09-6 CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT08251 TCMID_I_28185 MOL006678 itcm_i_400 401 pseudolarolide i C[C@@H]7C[C@]6(C[C@@H](C)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@H]5C(C)(C)OC(=O)C[C@H]4OO[C@@H](C[C@]12C)[C@@H]3CC45O)O6)OC7=O 0 cf_5263 TCMID_I_18035 itcm_i_401 402 gamma-aminobutyric acid TCMID_I_23042 MOL000388 itcm_i_402 403 zinc03831331 12001-79-5 5280483 CHEMBL520156 CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C 1 SMIT11342 MOL010283 itcm_i_403 404 20-o-(2,3-dimethylbutanoyl)-13-o-dodecanoylingenol CCCCCCCCCCCC(=O)O[C@@]34C[C@@H](C)[C@]12/C=C(C)\[C@H](O)[C@@]1(O)[C@H](O)/C(COC(=O)[C@H](C)C(C)C)=C\[C@H](C2=O)[C@@H]3C4(C)C 0 SMIT01210 cf_2504 TCMID_I_6325 MOL002582 itcm_i_404 405 cholanoic acid 546-18-9 92803 CHEMBL429432 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C 0 SMIT03866 MOL001446 itcm_i_405 406 isofutoquinol a 62499-70-1 182341 C[C@@]12[C@@H]([C@]3(C1[C@@]2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5 CC12C(C3(C1C2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5 1 SMIT02940 TCMID_I_27138 MOL000316 itcm_i_406 407 clavatol 577-45-7 3083634 CC1=CC(=C(C(=C1O)C)O)C(=O)C CC1=CC(=C(C(=C1O)C)O)C(=O)C 1 SMIT07174 TCMID_I_3810 MOL005413 itcm_i_407 408 d-pantothenic acid itcm_i_408 409 10,12-peroxycalamenene 10399059 CC1=CC2=C(C=C1)C3(CCC2C(OO3)(C)C)C CC1=CC2=C(C=C1)C3(CCC2C(OO3)(C)C)C 1 SMIT17147 cf_5588 TCMID_I_16957 itcm_i_409 410 dichotomin,j 44566559 CHEMBL500232 CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3 2 SMIT09076 TCMID_I_28426 MOL007696 itcm_i_410 411 madreselvin b 44258007 C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OCC3[C@H]([C@@H](C([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O)O 4 SMIT05152 MOL003008 itcm_i_411 412 rhamnocitrin-3-o-beta-glucoside c1c(cc(c2c1oc(c(c2=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)c1ccc(cc1)O)O)OC SMIT10439 TCMID_I_27461 MOL009284 itcm_i_412 413 3-oxo-.beta.-ionone 27185-77-9 5363876 CC1=C(C(CCC1=O)(C)C)/C=C/C(=O)C CC1=C(C(CCC1=O)(C)C)C=CC(=O)C 0 SMIT03826 MOL001391 itcm_i_413 414 8-o-acetyl shanzhiside methyl ester TCMID_I_30573 itcm_i_414 415 datuarmeteloside c_qt CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT12374 MOL011489 itcm_i_415 416 2-ethoxy-6-(methoxymethyl)phenol 586449 CCOC1=CC=CC(=C1O)COC CCOC1=CC=CC(=C1O)COC 1 SMIT11364 MOL010305 itcm_i_416 417 10-hydroxyoleoside dimethyl ester_qt 91679-27-5 11351007 COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC 0 SMIT06998 MOL005206 itcm_i_417 418 monotropein_qt 5945-50-6 73466 C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O 0 SMIT10671 MOL009554 itcm_i_418 419 7,8,4'-trihydroxyisoflavone 75187-63-2 5466139 CHEMBL242739 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O 3 SMIT06518 MOL004631 itcm_i_419 420 ellagitannin 10033935 CC(=O)C[C@]1(C(=O)C=C2[C@H]3[C@@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O 4 SMIT02448 TCMID_I_25183 itcm_i_420 421 dammarenediol ii 14351-29-2 10895555 CHEMBL478945 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C 0 SMIT12670 MOL011819 itcm_i_421 422 coronaridine 467-77-6 73489 CHEMBL364613 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC 2 SMIT06143 TCMID_I_4080 MOL004180 itcm_i_422 423 1beta,5alpha,11-triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran CC(=O)OCC24CC(OC(C)=O)C(C(OC(=O)c1ccccc1)[C@H]2OC(=O)c3cccnc3)[C@@](C)(C)CCC(C)(O)CCC4OC(C)=O 2 SMIT13703 TCMID_I_32086 MOL012994 itcm_i_423 424 dehydromevalonic lactone 2381-87-5 557445 CC1=CC(=O)OCC1 CC1=CC(=O)OCC1 0 SMIT07293 MOL005549 itcm_i_424 425 p-mentha-1,5-dien-8-ol 1686-20-0 519323 CC1=CCC(C=C1)C(C)(C)O CC1=CCC(C=C1)C(C)(C)O 0 SMIT03587 MOL001117|MOL002474 itcm_i_425 426 sanguiinh7 SMIT17562 TCMID_I_19264 itcm_i_426 427 heptadecanoic acid 2,3-dihydroxy-propyl ester C(=O)(CCCCCCCCCCCCCCCC)OC[C@@H](CO)O SMIT08483 MOL006947 itcm_i_427 428 ginsenoside la C/C(C)=C\[C@H]7C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]6(C)C2[C@@H](C[C@@H]5[C@@]4(C)CC[C@H](C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]4CC[C@]56C)O7 0 SMIT07099 cf_4631 TCMID_I_8417 MOL005323 itcm_i_428 429 cinchonan-9-al, 6'-methoxy-, (9r)- 572-59-8 94175 CHEMBL576997 COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O 2 SMIT10220 MOL009031 itcm_i_429 430 hexadecyl ferulate 64190-80-3 6440079 CHEMBL4060370 CCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT10360 MOL009196 itcm_i_430 431 29-hydroxy-3-oxo-olean-12-en-28-oic acid CC4(C)C(=O)CC[C@]5(C)[C@H]3C/C=C\2[C@H]1CC(C)(CO)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CCC45 0 cf_7023 TCMID_I_27117 itcm_i_431 432 3-hydroxy-4(8)-ene-p-menthane-3(9)-lactone 514-93-2 156203 CC1CCC2=C(C(=O)OC2(C1)O)C CC1CCC2=C(C(=O)OC2(C1)O)C 0 SMIT15837 TCMID_I_10068 itcm_i_432 433 [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate CC1=CC=C([C@@H](CO)C)C(O)=C1 1 SMIT12585 MOL011716 itcm_i_433 434 quercetin 7-o-Β-d-glucoside C[C@@]4(O)/C(O)=C(C(=O)/C=C/c1ccc(O)cc1)\C(=O)\C([C@H](C(=O)O)/C3=C(O)/[C@](C)(O)/C(O)=C(C(=O)/C=C/c2ccc(O)cc2)\C3=O)=C4\O 2 SMIT07612 MOL005920|MOL005921 itcm_i_434 435 urs-12-en-3Β,28-diol 44482325 CHEMBL1081523 C[C@@H](CC[C@H](C(=C)C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT18143 TCMID_I_22248 itcm_i_435 436 2,4,7-trimethoxy-9,10-dihydrophenanthrene 15693459 COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)OC COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)OC 2 SMIT07469 TCMID_I_21894 MOL005757 itcm_i_436 437 (1r,4s,6r,8ar)-1-(3-furyl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1h-isochromen-3-one O=C(/C=C\c1ccccc1)N3CCCCNC(c2ccccc2)CC(=O)NCCC3 2 SMIT07895 MOL006246 itcm_i_437 438 gingerenone a 128700-97-0 5281775 CHEMBL1086746 COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O 2 SMIT04727 TCMID_I_8388 MOL002506 itcm_i_438 439 madecassicacid 73412 CHEMBL481854 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT16405 TCMID_I_13330 itcm_i_439 440 2-(p-hydroxyphenyl)-ethanol-1-o-beta-d-apiofuranosyl,(1-6)-o-beta-d-glucopyranoside O=C2C[C@@H](c1ccccc1)Oc3cc(O)c(O)c(O)c23 2 SMIT08005 TCMID_I_29610 MOL006366 itcm_i_440 441 (1s,2s,4r)-2-methyl-3-methylene-2-(4-methylpent-3-enyl)norbornane 25532-78-9 11106484 CC(=CCC[C@]1([C@H]2CC[C@H](C2)C1=C)C)C CC(=CCCC1(C2CCC(C2)C1=C)C)C 0 SMIT08934 MOL007519 itcm_i_441 442 1-(4-hydroxy-3-methoxyphenyl)-3,5-diacetoxytane CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11906 TCMID_I_31225 MOL010943 itcm_i_442 443 cholesterol TCMID_I_3585 MOL000987 itcm_i_443 444 (2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol 25712-94-1 324796 CHEMBL1997201 CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O 1 SMIT03138 MOL000575 itcm_i_444 445 23-o-acetylshengmanol-3-o-alpha-l-arabinopyranoside CC(=O)O[C@H](CC(C)C5CC(=O)C(O)C6(C)C3CCC2C(C)(C)[C@H](CC1OC[C@@H](O)[C@H](O)C1O)CC[C@@]24CC34CCC56C)C7O[C@]7(C)C 0 SMIT12813 TCMID_I_28891 MOL011994 itcm_i_445 446 9,19-cycloart-23-ene-3beta,24-diol 101690746 C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT19158 TCMID_I_30847 itcm_i_446 447 tuberonic acid 124649-26-9 6443968 C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\CCO C1CC(=O)C(C1CC(=O)O)CC=CCCO 0 SMIT07858 MOL006201 itcm_i_447 448 ga60 81826-97-3 13071237 C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O CC12CCC(C3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O 0 SMIT03791 TCMID_I_26383 MOL001353 itcm_i_448 449 9-demethylhomolycorine 388787 CHEMBL1979251 CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC 1 SMIT14982 TCMID_I_5080 itcm_i_449 450 ganolucidic acid e 114567-50-9 15602283 CHEMBL2203593 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12183 MOL011256 itcm_i_450 451 astragaloside viii SMIT14412 TCMID_I_1943 itcm_i_451 452 (1s,4r)-2,3-dimethylbicyclo[2.2.1]hept-2-ene 11457687 CC1=C([C@H]2CC[C@@H]1C2)C CC1=C(C2CCC1C2)C 0 SMIT06581 MOL004716 itcm_i_452 453 butyl propionate 590-01-2 11529 CHEMBL3561586 CCCCOC(=O)CC CCCCOC(=O)CC 0 SMIT14024 MOL013367 itcm_i_453 454 methylbenzylamine 103-67-3 7669 CHEMBL1338 CNCC1=CC=CC=C1 CNCC1=CC=CC=C1 1 SMIT11768 MOL010772 itcm_i_454 455 shiraiachrome a 124709-39-3 3081233 CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC 3 SMIT11396 TCMID_I_19819 MOL010340 itcm_i_455 456 gibberellin glucosideii_qt C[C@H]1CCC[C@](C)(C)C1 0 SMIT07038 MOL005253 itcm_i_456 457 ergosta-7,9(11),22-trien-3Β,5Α,6Α-triol 71097-07-9 [H][C@@]1/2CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CCC3C2=C/[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C 0 SMIT12099 MOL011168 itcm_i_457 458 4-methoxy-6-[(e)-prop-1-enyl]-1,3-benzodioxole 18312-21-5 6436484 CHEMBL1642213 C/C=C/C1=CC2=C(C(=C1)OC)OCO2 CC=CC1=CC2=C(C(=C1)OC)OCO2 1 SMIT12629 MOL011777 itcm_i_458 459 polyporenicacid c 122361465 CC(C)C(=C)CC[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 SMIT17273 TCMID_I_17650 itcm_i_459 460 (2r-cis)-1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol 1209-71-8 6432005 CHEMBL477900 CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(C)(C)O CC1=C2CC(CCC2(CCC1)C)C(C)(C)O 0 SMIT13163 MOL012409 itcm_i_460 461 apigenin 6-c-beta-arabinopyranosyl-8-c-beta-galactopyranoside C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08873 TCMID_I_27395 MOL007435 itcm_i_461 462 1-vinylcyclohexanol 1940-19-8 74741 C=CC1(CCCCC1)O C=CC1(CCCCC1)O 0 SMIT12540 MOL011669 itcm_i_462 463 chikusaikoside ii C/C(C)=C\CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)C[C@H]2CC[C@]34C 0 SMIT06542 MOL004659 itcm_i_463 464 (6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11-quinone 97411-46-6 16730071 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(CO)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(CO)O 2 SMIT08637 MOL007150 itcm_i_464 465 peiminine 18059-10-4 167691 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O 0 SMIT06372 TCMID_I_16762 MOL004451 itcm_i_465 466 (3r,4r)-3',7-dihydroxy-2',4'-dimethoxy-4-[(2s)-4',5,7-trihydroxyflavanone-6-yl]isoflavan 14777423 COC1=C(C(=C(C=C1)[C@@H]2COC3=C([C@@H]2C4=C(C5=C(C=C4O)O[C@@H](CC5=O)C6=CC=C(C=C6)O)O)C=CC(=C3)O)OC)O 4 SMIT05128 MOL002982 itcm_i_466 467 wln: scn2r 130638 16741 CHEMBL151649 C1=CC=C(C=C1)CCN=C=S C1=CC=C(C=C1)CCN=C=S 1 SMIT05919 MOL003918 itcm_i_467 468 citreorosien SMIT18703 TCMID_I_24826 itcm_i_468 469 (1s,4r)-fenchone 4695-62-9 1201521 C[C@]12CC[C@H](C1)C(C2=O)(C)C CC1(C2CCC(C2)(C1=O)C)C 0 SMIT04356 MOL002040 itcm_i_469 470 hosenkosides e C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09873 MOL008611 itcm_i_470 471 3Β,23-dihydroxy-oleana-11,13(18)-dien-28-oic acid CC2(C)CCC1(C(=O)O)CC[C@]5(C)/C(=C1/C2)/C=C\[C@@H]4[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@]45C 0 SMIT04250 MOL001902 itcm_i_471 472 oxophorone 1125-21-9 62374 CC1=CC(=O)CC(C1=O)(C)C CC1=CC(=O)CC(C1=O)(C)C 0 SMIT03813 MOL001377 itcm_i_472 473 beta-vicianosyl-3-quercetin 23284-18-6 5484066 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 SMIT01077 TCMID_I_32198 MOL008905 itcm_i_473 474 hexaethyl benzene 604-88-6 11791 CCC1=C(C(=C(C(=C1CC)CC)CC)CC)CC CCC1=C(C(=C(C(=C1CC)CC)CC)CC)CC 1 SMIT01803 TCMID_I_23556 itcm_i_474 475 saikosaponin f 62687-63-2 21598300 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O 0 SMIT06526 MOL004640 itcm_i_475 476 decursinol 23458-02-8 442127 CHEMBL481657 CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C 2 SMIT13799 TCMID_I_4862 MOL013102 itcm_i_476 477 morusignin l 149733-95-9 44258298 CHEMBL4203794 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CCC(C)(C)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CCC(C)(C)O)C 3 SMIT13454 TCMID_I_38390 MOL012720 itcm_i_477 478 gentisin 437-50-3 5281636 CHEMBL3093478 COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O 3 SMIT05281 TCMID_I_31021 MOL003152 itcm_i_478 479 isoterchebin 442685 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O 4 cf_4944 TCMID_I_11732 MOL005555 itcm_i_479 480 acetylborneol 204577-66-2 73083158 CC(=O)C1(CC2CCC1(C2(C)C)C)O CC(=O)C1(CC2CCC1(C2(C)C)C)O 0 SMIT01249 TCMID_I_336 itcm_i_480 481 4,5'-retro-.beta.,.beta.-carotene-3,3'-dione, 4',5'-didehydro- 116-30-3 5281251 CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C 0 SMIT05198 MOL003062 itcm_i_481 482 markogenin 12304414 C[C@H]1CC[C@@]2([C@H]([C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1 0 SMIT00206 TCMID_I_13562 MOL004519 itcm_i_482 483 uronic acid 7098672 [C@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O 0 SMIT18452 TCMID_I_23850 itcm_i_483 484 ethyl cyclohexylpropionate 10094-36-7 61466 CCOC(=O)CCC1CCCCC1 CCOC(=O)CCC1CCCCC1 0 SMIT09943 MOL008706 itcm_i_484 485 gypenoside xxix 81474-80-8 [H][C@@]5(O[C@H]4CC[C@@]1(C=O)[C@@]([H])(CC[C@]2(C)[C@]1([H])CC[C@]3(C)[C@@](C)(C(C)(O)CC/C=C(C)\C)CC[C@@]23C)C4(C)C)OC[C@H](O)[C@H](O)[C@H]5O[C@]6(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT11044 TCMID_I_9140 MOL009965 itcm_i_485 486 pueroside b COc5ccc(/C1=C/C(=O)O[C@H]1Cc3ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5 2 SMIT17372 cf_2597 TCMID_I_18172 itcm_i_486 487 xilingsaponin a 41059-79-4 71306914 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06433 MOL004521 itcm_i_487 488 3''-o-acetylplatycodin d2 SMIT14164 TCMID_I_488 itcm_i_488 489 jujuboside a 55466-04-1 51346169 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT03928 TCMID_I_11906 MOL001526|MOL012960 itcm_i_489 490 senlciphylline SMIT18823 TCMID_I_25300 itcm_i_490 491 dtx 143-62-4 4369270 CHEMBL1453 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O 0 SMIT05914 MOL003912 itcm_i_491 492 isopulegol 89-79-2 170833 CHEMBL237994 C[C@@H]1CC[C@H]([C@@H](C1)O)C(=C)C CC1CCC(C(C1)O)C(=C)C 0 SMIT06551 TCMID_I_11635 MOL004671 itcm_i_492 493 cistanoside e 97400-08-3 21632979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O 1 SMIT10075 TCMID_I_3755 MOL008859 itcm_i_493 494 tenuifoliose c COc8cc(/C=C/C(=O)O[C@@H]5[C@@H](CO)O[C@H](O[C@]2(COC(=O)/C=C/c1ccc(O)cc1)O[C@H](CO)C(O)[C@@H]2OC(=O)c3ccccc3)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)ccc8O 3 cf_6035 TCMID_I_20926 itcm_i_494 495 3,4-dihydroxy-5-methoxybenzoicacid methyl ester-4-sulfate 71593489 COC1=CC(=CC(=C1OS(=O)(=O)O)O)C(=O)OC 1 SMIT15114 TCMID_I_5963 itcm_i_495 496 Β-hydroxyacteoside C=C1CCC(C(=C)O)CC1 0 SMIT05409 MOL003316 itcm_i_496 497 2-methylnonan-3-one 5445-31-8 79518 CCCCCCC(=O)C(C)C CCCCCCC(=O)C(C)C 0 SMIT11462 MOL010410 itcm_i_497 498 hederagenin-28-o-Β-d-glucopyranosyl ester CC7(C)CC[C@]6(C(=O)OC1OC(CO)C(O)C(O)C1O)CCC4(C)/C(=C\CC25CC23CCC(O)C(C)(CO)C3CCC45C)C6C7 0 SMIT13263 MOL012517 itcm_i_498 499 1h-cycloprop[e]azulene, 1a,2,3,4,6,7,7a,7b-octahydro-1,1,7-trimethyl-4-methylene-, (1ar,7r,7as,7br)- CC(C)C1CCCC4[C@]1(C)CC[C@]5(C)C/3CCC2C(C)(C)CCC[C@]2(C)C3=C\C[C@@]45C 0 SMIT07587 MOL005894 itcm_i_499 500 myricetin TCMID_I_15162 MOL002008 itcm_i_500 501 hispidulin 7-glucoside 17680-84-1 44258433 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT08045 MOL006429 itcm_i_501 502 prunetin 4'-o-β-d-glucopyranoside COc4cc(O)c3c(=O)c(c2ccc(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)cc2)coc3c4 3 cf_3093 TCMID_I_17988 itcm_i_502 503 adlumine 524-46-9 442155 CHEMBL510121 CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC 2 SMIT14180 TCMID_I_643 itcm_i_503 504 6-isopropyl-1,4-dimethylnaphthalene 603340 CC1=C2C=CC(=CC2=C(C=C1)C)C(C)C CC1=C2C=CC(=CC2=C(C=C1)C)C(C)C 2 SMIT07242 MOL005493 itcm_i_504 505 2-hydroxy-8-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene 9993796 CC1=C(C=CC2=C1CCC3=C(C=CC(=C32)C=C)C(=O)O)O 2 SMIT15817 TCMID_I_9893 itcm_i_505 506 methyl 3-o-caffeoylquinate [C@@H]1([C@@H]([C@@H](C[C@@](C1)(C(=O)OC)O)OC(=O)/C=C\C1=CC=C(C(=C1)O)O)O)O SMIT11129 MOL010058 itcm_i_506 507 isofucosterol 17605-67-3 5281326 CHEMBL1836654 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT07196 TCMID_I_11428 MOL005440 itcm_i_507 508 (3ar,7r,7as)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1h-indene-4-carbaldehyde 11389600 C1C[C@H]2[C@@H](C1)C(=CC[C@H]2O)C=O 0 SMIT02783 MOL000113 itcm_i_508 509 rhamnetin 90-19-7 5281691 CHEMBL312163 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O 3 SMIT07583 TCMID_I_18664 MOL005889 itcm_i_509 510 3,4-epoxy-2,2,7,7-tetramethyl-octane CC(C)(C)CC[C@@H]1O[C@@H]1C(C)(C)C 0 SMIT04471 MOL002174 itcm_i_510 511 cimigenol xyloside 27994-11-2 16088242 CHEMBL218613 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O 0 SMIT18674 TCMID_I_24673 itcm_i_511 512 ledene 21747-46-6 10910653 C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C CC1CCC2=C(CCC3C(C12)C3(C)C)C 0 SMIT03578 TCMID_I_29220 MOL001106 itcm_i_512 513 5-o-(2' e,4' e-decadienoyl)ingenol 11123921 CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)CO 0 SMIT14921 TCMID_I_4826 itcm_i_513 514 4-ethyloctane 15869-86-0 85925 CCCCC(CC)CCC CCCCC(CC)CCC 0 SMIT11356 MOL010297 itcm_i_514 515 kaempferol-3 25615-14-9 6325460 CHEMBL2206209 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT12404 MOL011521 itcm_i_515 516 1,8-cineole 470-82-6 2758 CHEMBL485259 CC1(C2CCC(O1)(CC2)C)C CC1(C2CCC(O1)(CC2)C)C 0 SMIT02648 TCMID_I_23467 MOL011132 itcm_i_516 517 mahuannin b 82796-37-0 158255 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4C([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O 4 SMIT10343 MOL009179 itcm_i_517 518 agrimol f 121693-16-1 5316827 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O 3 SMIT07845 TCMID_I_755 MOL006188 itcm_i_518 519 ent-16Β,17-epoxy-kaurane 42753-28-6 21670063 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C 0 SMIT15288 TCMID_I_7154 itcm_i_519 520 27625-48-5 27625-48-5 167799 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C 0 SMIT03323 MOL000802 itcm_i_520 521 veraguensin 19950-55-1 443026 CHEMBL4102990 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT02956 TCMID_I_22367 MOL000333 itcm_i_521 522 henicosanoic acid 2363-71-5 16898 CHEMBL1172909 CCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT09699 MOL008401 itcm_i_522 523 gypenoside lvii 105239-70-1 [H][C@@]7(O[C@H]6[C@H](O)C[C@@]1(C)[C@@]([H])(CC[C@]4(C)[C@]1([H])C[C@@H](O)[C@]5([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]3O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]45C)C6(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT10988 TCMID_I_9161 MOL009908 itcm_i_523 524 kansuinin a 57701-86-7 11366139 CHEMBL509463 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3C(=O)[C@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C 1 SMIT04806 TCMID_I_12133 MOL002593 itcm_i_524 525 (2r,3r,4s,5s,6r)-2-[[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-17-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxa 98474-78-3 21633075 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C 0 SMIT12339 MOL011439 itcm_i_525 526 nerolidol-3-o-Α-l-rhamnopyranosyl(1?)-Β-d-glucopyranoside SMIT16842 TCMID_I_15492 itcm_i_526 527 3-o-[Α-l-rhamnopyranosyl-(1?)Β-d-glucopyranosiduronic acid]-28-o-Β-d-glucopyranosyl oleanolic acid CCC8O[C@H](OC(=O)C17CCC(C)(C)CC1/C6=C/CCC5C4(C)CC[C@H](OC3OC(C(=O)O)C(O)[C@H](OC2OC(C)C(O)C(O)C2O)C3O)C(C)(C)C4CCC5(C)C6(C)CC7)C(O)C(O)C8O 0 SMIT13054 MOL012281 itcm_i_527 528 methyl 3-o-Β-d-glucopyranosyl polygalacate [C@H]1([C@@]2([C@@H](C3=CC[C@@H]4[C@]([C@@]3(C1)C)(CC[C@H]1[C@]4(C[C@H]([C@H]([C@@]1(CO)C)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)O)C)C)CC(CC2)(C)C)C(=O)OC)O 0 SMIT07720 MOL006040 itcm_i_528 529 coryincine 3058605 CHEMBL2079555 COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 SMIT09887 MOL008635 itcm_i_529 530 bis-dha 490-83-5 4613280 C1C(C2C3(O1)C(C(=O)O2)(OC4(C(=O)OC5C4(O3)OCC5O)O)O)O C1C(C2C3(O1)C(C(=O)O2)(OC4(C(=O)OC5C4(O3)OCC5O)O)O)O 0 SMIT11295 MOL010233 itcm_i_530 531 glucosamine TCMID_I_8752 itcm_i_531 532 secologanin_qt 19241-18-0 140501 CC1=CC(=C(C=C1C)N=C=S)C CC1=CC(=C(C=C1C)N=C=S)C 1 SMIT05163 MOL003019 itcm_i_532 533 scabraside_qt 87686-79-1 159134 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O 2 SMIT05288 MOL003162 itcm_i_533 534 1-isopen tylpyrrole 19863974 CC(C)CCN1C=CC=C1 1 SMIT13824 MOL013132 itcm_i_534 535 houpulin c C=CCc4ccc(O)c(c3cc(CC=C)cc2CC[C@@H](c1ccc(O)cc1)Oc23)c4 3 cf_7166 itcm_i_535 536 cadalenequinone 87018-26-6 135829 CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C 1 SMIT06278 MOL004341 itcm_i_536 537 chebulinic acid 18942-26-2 72284 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 4 SMIT02539 cf_2719 TCMID_I_3493 MOL009144 itcm_i_537 538 pseudoephedrine hydrochloride 345-78-8 9581 itcm_i_538 539 icariin i C/C2=C/[C@H]1C(C(C)C)CC[C@](C)(O)[C@H]1CC2=O 0 SMIT06439 MOL004528 itcm_i_539 540 olibanumol,h C[C@](C)(CO)C4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@H](O)[C@](C)(C)C1CC[C@]23C)[C@@H]45 0 SMIT03734 TCMID_I_29361 MOL001289 itcm_i_540 541 iridin 491-74-7 5281777 CHEMBL487014 COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT13652 TCMID_I_11138 MOL012934 itcm_i_541 542 eudesma-4,6-dien-3-one 6428385 CC1=C2C=C(CC[C@@]2(CCC1=O)C)C(C)C CC1=C2C=C(CCC2(CCC1=O)C)C(C)C 0 SMIT06021 MOL004036 itcm_i_542 543 embinin_qt COc4cc(c3oc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)cc(O)c2c(=O)c3O)ccc4O 3 SMIT07329 MOL005599 itcm_i_543 544 linolenyl alcohol 506-44-5 6436081 CC/C=C\C/C=C\C/C=C\CCCCCCCCO CCC=CCC=CCC=CCCCCCCCCO 0 SMIT07283 MOL005538 itcm_i_544 545 ergocristine 511-08-0 31116 CHEMBL446315 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 SMIT13973 TCMID_I_7233 MOL013303 itcm_i_545 546 2,2-bis(methylthio)propane 6156-18-9 525428 CC(C)(SC)SC CC(C)(SC)SC 0 SMIT09008 MOL007605 itcm_i_546 547 3,4-dihydroxy-beta-phenethyl-o-beta-d-glucopyranosyl-(1-3)-4-o-cafferoyl-beta-d-glucopyranoside SMIT18994 TCMID_I_25883 itcm_i_547 548 noj 19130-96-2 29435 CHEMBL307429 C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O C1C(C(C(C(N1)CO)O)O)O 0 SMIT06589 MOL004729 itcm_i_548 549 eupatorin 855-96-9 97214 CHEMBL487402 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O 3 SMIT04102 TCMID_I_7590 MOL001733 itcm_i_549 550 3,3',4-tri-o-methylellagic acid 11674590 CHEMBL2334354 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)OC)C(=O)O2)O 4 SMIT02525 TCMID_I_21939 MOL005857 itcm_i_550 551 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4s)-4-prop-1-en-2-ylcyclohexene-1-carboxylate CO[C@@H]1O[C@@H](O)C/C2=C1/C(=O)OCC2 0 SMIT07878 MOL006228 itcm_i_551 552 acetylbinankadsurin a 150132-87-9 10478619 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)O)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC 2 SMIT11599 TCMID_I_333 MOL010571 itcm_i_552 553 cholestane 14982-53-7 6857534 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C 0 SMIT13714 MOL013007 itcm_i_553 554 decahydro naphthalene 91-17-8 7044 CHEMBL1491920 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 0 SMIT02265 TCMID_I_24728 itcm_i_554 555 kaempferol 3-o-bata-d-galactopyranoside C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT08696 TCMID_I_26471 MOL007219 itcm_i_555 556 poricoicacid a 137551-38-3 5471851 CHEMBL461483 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O 0 SMIT17290 TCMID_I_17708 itcm_i_556 557 2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside SMIT19523 TCMID_I_32139 itcm_i_557 558 ajugoside 9865184 CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C 0 SMIT05723 cf_2163 TCMID_I_816 MOL003691 itcm_i_558 559 (1r,4r,6s,8ar)-1-(3-furyl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1h-isochromen-3-one COc5ccc(CCc1cc(=O)c4c(o1)[C@@H](OC(C)=O)C2(CC2OC(C)C)[C@@]3(CC3C(C)=O)[C@H]4OC(C)=O)cc5 2 SMIT07893 MOL006244 itcm_i_559 560 (1r,3ar,4s,7r,8s,8as)-7-isopropyl-1,4-dimethyl-3,3a,5,6,8,8a-hexahydro-2h-azulene-1,4,7,8-tetrol 16742799 CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O 0 SMIT03344 MOL000825 itcm_i_560 561 ricin SMIT01685 TCMID_I_23227 itcm_i_561 562 nemerol 57-42-1 4058 CHEMBL607 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 1 SMIT10704 MOL009594 itcm_i_562 563 p-methoxybenzylactetone 61007 CHEMBL3184371 CC(=O)CCC1=CC=C(C=C1)OC 1 SMIT19336 TCMID_I_31528 itcm_i_563 564 gomisin f 62956-47-2 51003489 C/C=C(/C)\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]([C@]1(C)O)C)OC)OC)OC)OC)OCO3 CC=C(C)C(=O)OC1C2=CC3=C(C(=C2C4=C(C(=C(C=C4CC(C1(C)O)C)OC)OC)OC)OC)OCO3 2 SMIT10171 TCMID_I_8910 MOL008973 itcm_i_564 565 neoandrographolide TCMID_I_15329 itcm_i_565 566 calycosin-7-o-beta-d-glucoside 20633-67-4 5318267 CHEMBL3289608 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT10443 TCMID_I_27571 MOL009290 itcm_i_566 567 quercetin-3-diglucoside O=c4c(O[C@H]2OC(CO[C@H]1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)c(c3ccc(O)c(O)c3)oc5cc(O)cc(O)c45 3 SMIT14072 TCMID_I_18327 MOL013422 itcm_i_567 568 myrcenol 543-39-5 10975 CC(C)(CCCC(=C)C=C)O CC(C)(CCCC(=C)C=C)O 0 SMIT05442 TCMID_I_32500 MOL003359 itcm_i_568 569 trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol 26488-97-1 5363397 C/C(=C\CO)/CC/C=C(\C)/CO CC(=CCO)CCC=C(C)CO 0 SMIT13936 MOL013258 itcm_i_569 570 calacorene 21391-99-1 12302243 CC1=CC[C@H](C2=C1C=CC(=C2)C)C(C)C CC1=CCC(C2=C1C=CC(=C2)C)C(C)C 1 SMIT05623 TCMID_I_26918 MOL003573|MOL012094 itcm_i_570 571 [(3s)-3,7-dimethylocta-1,6-dien-3-yl] acetate 115-95-7 8294 CHEMBL502773 CC(=CCCC(C)(C=C)OC(=O)C)C CC(=CCCC(C)(C=C)OC(=O)C)C 0 SMIT06951 MOL005151 itcm_i_571 572 hopene 1615-91-4 92155 CHEMBL455613 CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C 0 SMIT04818 MOL002606 itcm_i_572 573 polyacetylene pq-1 C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT12334 MOL011433 itcm_i_573 574 tellimagradin i & ii 73179 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT18375 TCMID_I_23484 itcm_i_574 575 7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4h-benzopyran-4-one 22007-72-3 5748601 CHEMBL4466394 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O 3 SMIT13357 MOL012616 itcm_i_575 576 clusin 44575537 CHEMBL476708 COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4 2 SMIT13872 MOL013185 itcm_i_576 577 (6ar, 11ar) -10-hydroxy-3, 9-dimethoxypterocarpane 162933 CHEMBL1098413 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O 2 SMIT18669 TCMID_I_24643 itcm_i_577 578 (1r,3ar,5ar,5br,7as,9s,11ar,11br,13as,13bs)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethylicosahydro-1h-cyclopenta[a]chrysen-9-ol CC(=O)O[C@H]1CCC2/C(C(=O)O)=C\O[C@@H](O)[C@H]12 0 SMIT07976 MOL006334 itcm_i_578 579 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5378562 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT08659 MOL007174 itcm_i_579 580 pyc 634-97-9 12473 CHEMBL509027 C1=CNC(=C1)C(=O)O C1=CNC(=C1)C(=O)O 1 SMIT12300 MOL011381 itcm_i_580 581 1-octyne 629-05-0 12370 CCCCCCC#C CCCCCCC#C 0 SMIT05041 MOL002872 itcm_i_581 582 cis-9,cis-12-linoleicacid SMIT16312 TCMID_I_12885 itcm_i_582 583 2-nonanone 821-55-6 13187 CHEMBL2228473 CCCCCCCC(=O)C CCCCCCCC(=O)C 0 SMIT03415 TCMID_I_15678 MOL000918 itcm_i_583 584 licorice-saponin j2 CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT06741 MOL004896 itcm_i_584 585 1-methyl-2-[(z)-undec-6-enyl]-4-quinolone 5319810 CCCC/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT05949 MOL003950 itcm_i_585 586 gramin 87-52-5 6890 CHEMBL254348 CN(C)CC1=CNC2=CC=CC=C21 CN(C)CC1=CNC2=CC=CC=C21 2 SMIT06466 MOL004573 itcm_i_586 587 phytolaccasaponin g 60820-94-2 5070782 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05822 MOL003804 itcm_i_587 588 Β-thujene 28634-89-1 520384 CC1C=CC2(C1C2)C(C)C CC1C=CC2(C1C2)C(C)C 0 SMIT03580 MOL001109|MOL009456 itcm_i_588 589 (3r)-3-methylpentan-2-one 565-61-7 6999802 CC[C@@H](C)C(=O)C CCC(C)C(=O)C 0 SMIT09737 MOL008445 itcm_i_589 590 methyl 2-chloroacrylate 80-63-7 6659 COC(=O)C(=C)Cl COC(=O)C(=C)Cl 0 SMIT10231 MOL009045 itcm_i_590 591 26,27-dihydroxy-lanosta-7,9(11),24-trien-3,16-dione 5316786 CC1=C2C(=CCC3([C@]2(CC(=O)C3[C@H](C)CCC=C(CO)CO)C)C)C4(CCC(=O)C(C4C1)(C)C)C 0 cf_3813 TCMID_I_5945 itcm_i_591 592 8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone 2608-21-1 5494868 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 SMIT07666 MOL005985 itcm_i_592 593 beta-sitosterol-3-0-glucoside 70699351 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT18604 TCMID_I_24404 itcm_i_593 594 3',4'-dihydrothonninginec COc4ccc(c3c(O)c2c(OC)c1c(OC)c(C(C)C)oc1cc2oc3=O)cc4OC 4 cf_3219 itcm_i_594 595 corybulbine 518-77-4 10316181 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC 2 SMIT06156 TCMID_I_28341 MOL004194 itcm_i_595 596 cnidium lactone 5315981 CCCCC1C2=CCCCC2C(=O)O1 CCCCC1C2=CCCCC2C(=O)O1 0 cf_1453 TCMID_I_3858 itcm_i_596 597 zanthosimuline 5315426 CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C 2 cf_3043 TCMID_I_22953 itcm_i_597 598 5-methylisoxazol-3-amine 1072-67-9 66172 CHEMBL3183354 CC1=CC(=NO1)N CC1=CC(=NO1)N 1 SMIT12531 MOL011660 itcm_i_598 599 (-)-syringaresnol-4-o-β-d-apiofuranosyl-(1?)-β-d-glucopyranoside itcm_i_599 600 aldehydo-d-galactose 530-27-8 3037556 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O C(C(C(C(C(C=O)O)O)O)O)O 0 SMIT04880 MOL002682 itcm_i_600 601 ephedrannin b 25051177 C1C2C3=C(C=C(C=C3OC1(OC4=C2C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O C1C2C3=C(C=C(C=C3OC1(OC4=C2C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O 5 SMIT10341 MOL009177 itcm_i_601 602 ergosta-7-en-3-beta-ol COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11302 MOL010240 itcm_i_602 603 bidenphenol glucoside O=c4c(O)c(c1ccc(O)cc1)oc5cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)c(O[C@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT08055 MOL006441 itcm_i_603 604 20(r)-21,24-cyclo-3beta,25-dihydroxyl-dammar-23(24)-en-21-one 21125454 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(CC=C(C)C)O 0 SMIT19076 TCMID_I_30355 itcm_i_604 605 ada 26239-55-4 117765 C(C(=O)N)N(CC(=O)O)CC(=O)O C(C(=O)N)N(CC(=O)O)CC(=O)O 0 SMIT13672 MOL012957 itcm_i_605 606 2,4,6-trimethyl octane CC[C@H](C)C[C@H](C)CC(C)C 0 SMIT18046 cf_4907 TCMID_I_21956 itcm_i_606 607 (9as)-2,5,9,9-tetramethyl-3,4,6,7,8,9a-hexahydrobenzo[7]annulene 17928-54-0 C/C2=C/C1/C(=C(C)\CCCC1(C)C)CC2 0 SMIT10142 MOL008939 itcm_i_607 608 (3s,4as,6ar,6bs,8s,8as,12as,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol C/C(C)=C\CC[C@@H](C)[C@H]1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT06527 MOL004641 itcm_i_608 609 5-(methoxymethyl)-2-furoic acid 1917-60-8 1125227 COCC1=CC=C(O1)C(=O)O COCC1=CC=C(O1)C(=O)O 1 SMIT04176 MOL001822 itcm_i_609 610 1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene 9994042 CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)O 2 SMIT00908 TCMID_I_10100 MOL007915 itcm_i_610 611 ganoderic acid z 294674-09-2 10601916 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12154 MOL011226 itcm_i_611 612 pau 79-83-4 6613 CHEMBL1594 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O CC(C)(CO)C(C(=O)NCCC(=O)O)O 0 SMIT06411 MOL004493 itcm_i_612 613 (8s,9r)-9-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one 53947-89-0 57459455 CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT13774 MOL013076 itcm_i_613 614 caryophyleine-(i3) C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11806 TCMID_I_35343 MOL010821 itcm_i_614 615 megastigmenetetrol 637237 CHEMBL1643084 C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O 0 SMIT16447 TCMID_I_13640 itcm_i_615 616 2-hydroxy-1-phenylethanone 582-24-1 68490 C1=CC=C(C=C1)C(=O)CO C1=CC=C(C=C1)C(=O)CO 1 SMIT11707 TCMID_I_23245 MOL010701 itcm_i_616 617 1-desgalloylrugosin f C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT10301 TCMID_I_27493 MOL009127 itcm_i_617 618 ehd 2114454 24360 CHEMBL65 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O 3 SMIT10913 MOL009830 itcm_i_618 619 notoginsenoside a 193895-21-5 6451129 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C 0 cf_4825 TCMID_I_15809 itcm_i_619 620 platyconicacid a lactone-28-[Β-d-apiofuranos-yl(1?)-Β-d-xylopyranosyl(1?)-Α-l-rham-nopyranosyl(1?)-l-arabinopyranosyl] 3-o-Β-d-glucopyranoside SMIT17257 TCMID_I_17524 itcm_i_620 621 cymarin 508-77-0 441853 CHEMBL1075788 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O 0 SMIT04233 TCMID_I_4546 MOL001885 itcm_i_621 622 cyclamin_qt 23643-76-7 441916 CHEMBL373379 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C 0 SMIT11913 MOL010950 itcm_i_622 623 ajugamarin b2 CC[C@@H](C)C(=O)O[C@@H]3CC[C@]1(CO1)[C@@]45CC(OC(C)=O)(C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)/C2=C/C(=O)OC2)[C@@H]34)[C@@H]5OC(C)=O 0 SMIT14208 cf_3399 TCMID_I_803 itcm_i_623 624 acenaphthylene 208-96-8 9161 CHEMBL2132328 C1=CC2=C3C(=C1)C=CC3=CC=C2 C1=CC2=C3C(=C1)C=CC3=CC=C2 2 SMIT07284 TCMID_I_23667 MOL005539 itcm_i_624 625 sterculin 55088-60-3 12921 CHEMBL3677268 CCCCCCCCC1=C(C1)CCCCCCCC(=O)O 0 SMIT02399 TCMID_I_25059 itcm_i_625 626 (1s,4s,4as,6s,8as)-4-isopropyl-1,6-dimethyldecahydronaphthalene 483-73-8 9548708 C[C@H]1CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)C CC1CCC2C(CCC(C2C1)C(C)C)C 0 SMIT08915 MOL007493 itcm_i_626 627 tripterfordin CCC45CC[C@@H]2[C@]1(C)C(=O)C13CCC[C@@]2(CO3)[C@@H]4CC[C@](C)(O)C5 0 SMIT18056 cf_7068 TCMID_I_21974 itcm_i_627 628 bb_nc-1760 27208-80-6 5281718 CHEMBL142652 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 2 SMIT06452 MOL004551 itcm_i_628 629 n-(p-hydroxyphenethyl) actinidine 15794-92-0 3536737 CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O 2 SMIT10822 MOL009735 itcm_i_629 630 aromadendrene oxide 2 85710-39-0 16211192 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]24CO4 CC1CCC2C1C3C(C3(C)C)CCC24CO4 0 SMIT04481 MOL002186 itcm_i_630 631 ginsenosiderh3 22524235 CC(=CC/C=C(/C)\C1CCCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C 0 SMIT15580 TCMID_I_8437 itcm_i_631 632 eucommioside-ii 94190-27-9 OCCC1/C(CO)=C(CO)\CC1OC2OC(CO)C(O)C(O)C2O 0 SMIT10223 TCMID_I_7489 MOL009035 itcm_i_632 633 cyclopropaneoctanoic acid 10152-61-1 57346156 C1CC1CCCCCCCC(=O)O C1CC1CCCCCCCC(=O)O 0 SMIT09644 MOL008337 itcm_i_633 634 13-methylpalmatrubine CC(=O)O[C@@H](C[C@@H](C)/C4=C/3C[C@H](O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)C5O[C@]5(C)C 0 SMIT06175 MOL004216 itcm_i_634 635 sweroside TCMID_I_20487 itcm_i_635 636 2h-3,9a-methano-1-benzoxepin-9-methanol, octahydro-2,2,5a-trimethyl-, (3r-(3alpha,5aalpha,9alpha,9aalpha))- 105013-72-7 128735 C[C@@]12CCC[C@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)CO CC1(C2CCC3(CCCC(C3(C2)O1)CO)C)C 0 SMIT11546 MOL010505 itcm_i_636 637 6, 7-dehydroartemisinic acid SMIT18644 TCMID_I_24535 itcm_i_637 638 5Α-stigmastan-3,6-dione 13992092 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 SMIT17794 TCMID_I_20339 itcm_i_638 639 trigonegenin a C[C@@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@H]3CC/C2=C/[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]5[C@@H]6C 0 cf_2983 TCMID_I_21643 itcm_i_639 640 cosmetin 578-74-5 5280704 CHEMBL487017 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT02699 MOL000007 itcm_i_640 641 celosin e 53239472 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)C)C(=O)O)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C(=O)O)C2C1)C)C)C 0 SMIT08290 MOL006721 itcm_i_641 642 cynanoside,g_qt C[C@H]1[C@@]5(C)OC=[C+]14CCCC3[C@H](C/C=C\2C[C@H](O)[C@H](O)CC23)C(=O)O[C@@H]4CO5 0 SMIT08432 MOL006892 itcm_i_642 643 (4ar)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one 4668-61-5 535380 CC1(C(=O)CCC2(C1=CCCC2)C)C CC1(C(=O)CCC2(C1=CCCC2)C)C 0 SMIT13080 MOL012309 itcm_i_643 644 ethyl octoate 106-32-1 7799 CCCCCCCC(=O)OCC CCCCCCCC(=O)OCC 0 SMIT05544 MOL003483 itcm_i_644 645 1,2,3,6-tetra-o-galloyl-beta-d-glucopyranoside 91066374 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT02519 TCMID_I_23635 itcm_i_645 646 1-(2,6-dichloro-3-fluorophenyl)ethanone 290835-85-7 2733982 CC(=O)C1=C(C=CC(=C1Cl)F)Cl CC(=O)C1=C(C=CC(=C1Cl)F)Cl 1 SMIT09736 MOL008444 itcm_i_646 647 2'-hydroxy-3',4-dimethoxy-isoflavane-7-o-beta-d-glucoside C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09553 TCMID_I_31183 MOL008237 itcm_i_647 648 1,3,6-trihydroxy-2-methoxy-9,10-anthraquinone 11659239 CHEMBL251908 COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O 2 SMIT10637 MOL009517 itcm_i_648 649 ecliptasaponin a_qt 78285-90-2 476537 CHEMBL3343916 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT05479 MOL003401 itcm_i_649 650 chrysograyanone 144750-99-2 COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11227 MOL010157 itcm_i_650 651 4-o-caffeoylquinic acid methyl ester C=CC(C)(O)CC/C=C(C)/C(=O)OCC(CO)O[C@@H](OC(=O)[C@]18CC[C@](C)(C)C[C@H]1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OCC(O)[C@H](O)C3O)C(O)[C@@H](O)C4O)[C@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)[C@H](O[C@@H]%12OC(C)[C@H](O[C@@H]%11OC[C@H]%10O[C@H]9[C@H](O)[C@H](O)COC9OC%10[C@H]%11O)[C@H](O)C%12O)[C@@H](C)O.COCC(=O)C2(O)CC(O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(O)C2 1 cf_6425 itcm_i_651 652 1-tyrosine betaine 54704413 C[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)O 1 SMIT01721 TCMID_I_23370 itcm_i_652 653 achyranthoside e_qt CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@@H](OC1OC(C(=O)O)C(O)[C@H](OC(OCC(=O)O)C(=O)O)C1O)C(C)(C)C2CCC34C)C5C6 0 SMIT13243 MOL012494 itcm_i_653 654 (1r,2s)-1-ethyl-2-methylcyclopropane 21572745 CC[C@@H]1C[C@@H]1C 0 SMIT08895 MOL007463 itcm_i_654 655 methyl 4-methyl-hexanoate 2177-82-4 519893 CCC(C)CCC(=O)OC CCC(C)CCC(=O)OC 0 SMIT11269 MOL010207 itcm_i_655 656 pqn 572-96-3 5280585 CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O CC1=C(C2=CC=CC=C2C(=C1CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O)O 2 SMIT08802 MOL007348 itcm_i_656 657 Β-neoclovene SMIT16822 TCMID_I_15361 itcm_i_657 658 methyl 8-oxooctanoate 3884-92-2 535040 COC(=O)CCCCCCC=O COC(=O)CCCCCCC=O 0 SMIT11474 MOL010423 itcm_i_658 659 28-o-Β-d-glucopyranosyl-2Α-3Β-dihydroxy-olean-12-ene-24,28-dioicacid 10055182 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C 0 SMIT15614 TCMID_I_8620 itcm_i_659 660 6-o-galloylhomoarbutin 121748-24-1 Cc3cc(O[C@H]2O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@H]2O)ccc3O 2 SMIT03132 MOL000567 itcm_i_660 661 kushenquinone a 5318903 CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C 0 cf_3613 TCMID_I_12367 itcm_i_661 662 (5s,6s,7r,8s)-2-(2-phenylethyl)-5,6,7-trihy-droxy-5,6,7,8-tetrahydro-8-[2-(2-phenyl-ethyl)-7-methoxychromonyl-6-oxy]chromone(ah12) 14283393 COC1=C(C=C2C(=C1)OC(=CC2=O)CCC3=CC=CC=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O 5 SMIT17182 TCMID_I_17107 itcm_i_662 663 purpuxoxanthin 196978 CHEMBL372711 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O 2 SMIT01768 TCMID_I_23483 itcm_i_663 664 15Α,20Β-dihydroxy-Δ4-pregnen-3-one 102093794 CC([C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O 0 SMIT15128 TCMID_I_6100 itcm_i_664 665 benztriazole 95-14-7 7220 CHEMBL84963 C1=CC2=NNN=C2C=C1 C1=CC2=NNN=C2C=C1 2 SMIT04217 MOL001864 itcm_i_665 666 mahuangnin d 88010-42-8 21123702 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O 4 SMIT16413 TCMID_I_13395 itcm_i_666 667 5-methyl-5-ethyldecane C/C(C)=C/CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT06501 MOL004611 itcm_i_667 668 chokegard 53939-28-9 5364495 CHEMBL3185124 CCCC/C=C\CCCCCCCCCC=O CCCCC=CCCCCCCCCCC=O 0 SMIT08275 MOL006706 itcm_i_668 669 kusukactone 102073915 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)OC(=O)C)OC(=O)C)O)C)C)OC 0 SMIT19074 TCMID_I_30346 itcm_i_669 670 1Β-hydroxy-8Β-acetoxycosticacid methyl ester SMIT15797 TCMID_I_9753 itcm_i_670 671 17beta,21beta-epoxyhopan-3-one 131985-08-5 636694 CHEMBL1775017 CC(C)[C@@]12CC[C@]3([C@@]1(O2)CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)C CC(C)C12CCC3(C1(O2)CCC4(C3CCC5C4(CCC6C5(CCC(=O)C6(C)C)C)C)C)C 0 SMIT05264 MOL003131 itcm_i_671 672 dehydronuciferine 7630-74-2 821347 CHEMBL2316501 CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC 3 SMIT08703 TCMID_I_27151 MOL007226 itcm_i_672 673 ginsenoside re 52286-59-6 441921 CHEMBL510095 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT07114 cf_6974 TCMID_I_23129 MOL005338 itcm_i_673 674 (6s,9r)-vomifoliol-9-o-Β-apiofuranosyl-(1'?')o-Β-gluopyranoside C/C1=C/C(=O)CC(C)(C)C1(O)/C=C/[C@@H](C)OC3OC(CO[C@@H]2OCC(O)(CO)C2O)C(O)C(O)C3O 0 SMIT13291 MOL012547 itcm_i_674 675 bisasaricin O=CC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]5OC(COc4c(c1ccc(O)cc1)oc3cc(O)c(O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT05626 TCMID_I_2435 MOL003577 itcm_i_675 676 lucidin TCMID_I_13035 itcm_i_676 677 wln: t6nj bg cq 6636-78-8 81136 C1=CC(=C(N=C1)Cl)O C1=CC(=C(N=C1)Cl)O 1 SMIT11346 MOL010287 itcm_i_677 678 (＿-epicatechin 72276 CHEMBL583912 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT18729 TCMID_I_24927 itcm_i_678 679 abrisapogenol f 121994-08-9 CC5(C)CC(=O)C4(C)CCC3(C)/C(=C\CC2C1(C)CCC(O)[C@](C)(C)C1CCC23C)[C@H]4C5 0 SMIT13983 TCMID_I_19 MOL013317 itcm_i_679 680 azukisaponin_qt 82793-02-0 158253 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09199 MOL007840 itcm_i_680 681 wattigenin b CC1CCC6(OC1)OC5CC4C3[C@H](O)[C@@H](O)[C@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C 0 cf_6957 TCMID_I_36980 itcm_i_681 682 norlobelanine 6035-31-0 12311086 C1C[C@@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 2 SMIT13005 MOL012216 itcm_i_682 683 flavone TCMID_I_7818 MOL010245 itcm_i_683 684 myristonitrile 629-63-0 64678 CCCCCCCCCCCCCC#N CCCCCCCCCCCCCC#N 0 SMIT10920 MOL009838 itcm_i_684 685 vestitol 20879-05-4 92503 COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O 2 SMIT03088 TCMID_I_23615 MOL000500 itcm_i_685 686 isoprocurcumenol 102130-90-5 14543198 CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1=O)C CC(=C1CC2C(CCC2(C)O)C(=C)CC1=O)C 0 SMIT16064 cf_3263 TCMID_I_11610 itcm_i_686 687 (1r,3s,6r)-1,3,7,7-tetramethyl-2-oxabicyclo[ 4,4,0]dec-9-ene CC2CC[C@@H]1C(C)(C)C/C=C\C1(C)O2 0 SMIT13071 MOL012300 itcm_i_687 688 zanthoxylene 6324828 COC1=C2C(=CNC3=C2C=CC4=CC5=C(C=C43)OCO5)C=CC1=O 2 SMIT18768 TCMID_I_25078 itcm_i_688 689 isomyricitrin 19833-12-6 5318606 CHEMBL1221722 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT07762 TCMID_I_11548 MOL006086 itcm_i_689 690 sitoindoside ii 53657-29-7 6438482 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O 0 SMIT04961 MOL002774 itcm_i_690 691 kadsurenin k 149560-83-8 3083438 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC 1 cf_2707 TCMID_I_12004 itcm_i_691 692 2 - methyl - 3 - (2 - propenyl) - phenol 19854132 CC1=C(C=CC=C1O)CC=C 1 SMIT04252 MOL001904 itcm_i_692 693 3-oxo-Α–ionyl-9-o-Β-d-apiofuranosyl(1?)-Β-d-glucopyranside CC.COC3(O)COC(OC[C@H]2OC(OCCC[C@H]1/C(C)=C\C(=O)CC1(C)C)C(O)C(O)C2O)C3O 0 SMIT13312 MOL012568 itcm_i_693 694 5-o-benzoyl-20-deoxyingenol 121231387 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)OC(=O)C5=CC=CC=C5)C CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)OC(=O)C5=CC=CC=C5)C 1 SMIT04798 TCMID_I_27894 MOL002585 itcm_i_694 695 (z,z)-9,12-octadecadienoic acid TCMID_I_31739 itcm_i_695 696 pangamic acid 13149-69-4 83182 CC(C)N(C(C)C)C(C(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)N(C(C)C)C(C)C CC(C)N(C(C)C)C(C(=O)OCC(C(C(C(C(=O)O)O)O)O)O)N(C(C)C)C(C)C 0 SMIT07159 MOL005389 itcm_i_696 697 dammaradienyl acetate 52914-31-5 14137680 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C 0 SMIT03150 TCMID_I_26050 MOL000592 itcm_i_697 698 quercetin-3-o-Α-arabinopyranosyl(1'''?'')-Β-glucopyranoside 7-o-Β-glucopyranoside SMIT17396 TCMID_I_18313 itcm_i_698 699 bauer-7-ene-3beta-16alpha-diol 214351-30-1 102119762 C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)O)C CC1CCC2(C(CC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)O)C 0 SMIT11114 MOL010040 itcm_i_699 700 7-o-Α-l-rhamnopyranosyl-kaempferol 20196-89-8 25079965 CHEMBL1289337 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O 3 SMIT12363 MOL011477 itcm_i_700 701 3-methylphenanthrene 832-71-3 13258 CC1=CC2=C(C=C1)C=CC3=CC=CC=C32 CC1=CC2=C(C=C1)C=CC3=CC=CC=C32 3 SMIT11762 TCMID_I_23849 MOL010766 itcm_i_701 702 chrysophanol-8-o-beta-d-glucopyranoside 13241-28-6 442731 CHEMBL443804 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT19055 TCMID_I_29431 itcm_i_702 703 Α-terthienyl methanol 454740 CHEMBL90170 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO 3 SMIT17878 TCMID_I_21003 itcm_i_703 704 kaempferol-3-o-Β-d-glucopyranoside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09481 MOL008158 itcm_i_704 705 (4ar,5r,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-5,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 20055767 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C 0 SMIT11492 MOL010441 itcm_i_705 706 Γ-muurolene 30021-74-0 12313020 CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C 0 SMIT03639 MOL001180 itcm_i_706 707 pingbeimin c 128585-96-6 195576 C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](CC4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O 0 SMIT19437 TCMID_I_31813 itcm_i_707 708 withametelin g 143868-96-6 [H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)C/C=C\C(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)C/C(C)=C(CO)\C(=O)O6 0 SMIT12419 MOL011538 itcm_i_708 709 3,4,4a,5,6,8a-hexahydro-2,5,5,8a-tetramethyl-(2a,4a,8a)-2h-1-benzopyran CC1(C)CC=C[C@]2(C)[C@H]1CC[C@@H](C)O2 0 SMIT13081 MOL012310 itcm_i_709 710 3alpha-dihydrocadambine 54483-84-0 162138 CHEMBL4467154 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O 2 SMIT18381 TCMID_I_23513 itcm_i_710 711 diphosphatidylglycerol 9004-34-6 644275 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC 0 SMIT12307 MOL011391 itcm_i_711 712 (2r)-8-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one 278614-44-1 c1cc(ccc1[C@H]2CC(=O)c3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O)O)O)O 2 SMIT13287 MOL012543 itcm_i_712 713 myristicin aldehyde 1417328 22016 CHEMBL3577782 COC1=CC(=CC2=C1OCO2)C=O COC1=CC(=CC2=C1OCO2)C=O 1 SMIT11170 MOL010099 itcm_i_713 714 amurensin_qt 641-94-1 5318156 CHEMBL454069 CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT04858 MOL002655 itcm_i_714 715 ethyl vanillate 617-05-0 12038 CHEMBL4206971 CCOC(=O)C1=CC(=C(C=C1)O)OC CCOC(=O)C1=CC(=C(C=C1)O)OC 1 SMIT12276 MOL011357 itcm_i_715 716 hippeastrine 477-17-8 441594 CHEMBL457606 CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O 1 SMIT06413 TCMID_I_9546 MOL004497 itcm_i_716 717 inermin 19908-48-6 91510 CHEMBL334918 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 2 SMIT05687 MOL003648 itcm_i_717 718 mal 73824-72-3 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 SMIT07138 MOL005365 itcm_i_718 719 cembrene,a 31570-39-5 5281384 CHEMBL518765 C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C 0 SMIT03716 TCMID_I_27967 MOL001269 itcm_i_719 720 jujuboside a_qt 55466-04-1 51346169 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT03929 MOL001527|MOL012961 itcm_i_720 721 platycoside j 11528185 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O 0 SMIT17262 TCMID_I_17529 itcm_i_721 722 7-epi-Α-eudesmol 12304196 CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C 0 SMIT03650 MOL001196 itcm_i_722 723 quercitrin-2'-gallate C[C@H]5O[C@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H]5O 4 SMIT04330 MOL002009|MOL010972 itcm_i_723 724 2-methyl-4-(1,1-dimethylethyl) phenol 7379 CHEMBL442536 CC1=C(C=CC(=C1)C(C)(C)C)O 1 SMIT16592 TCMID_I_14316 itcm_i_724 725 o-coumaricacid 583-17-5 637540 CHEMBL52564 C1=CC=C(C(=C1)/C=C/C(=O)O)O 1 SMIT14774 TCMID_I_4134 itcm_i_725 726 curcumenolactone b 10264037 CC1=C2C[C@@H]3[C@H]([C@@]3(C[C@H]2OC1=O)C)CCC(=O)C CC1=C2CC3C(C3(CC2OC1=O)C)CCC(=O)C 0 SMIT06204 TCMID_I_4394 MOL004251 itcm_i_726 727 2-propenoic acid,3-(4'-hydroxyphenyl)-(4-carboxyl)-phenyl ester [C@H]1(CC[C@H](CC1)C(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O SMIT12275 MOL011356 itcm_i_727 728 2-methylbutyraldehyde itcm_i_728 729 leaf acetate 3681-71-8 5363388 CHEMBL2251454 CC/C=C\CCOC(=O)C CCC=CCCOC(=O)C 0 SMIT11722 MOL010720 itcm_i_729 730 glycyrol 23013-84-5 5320083 CHEMBL132695 CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C 4 SMIT04576 TCMID_I_8838 MOL002311 itcm_i_730 731 mono-o-methylwightin 5319878 COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC 3 SMIT09522 TCMID_I_14920 MOL008204 itcm_i_731 732 (1s,2s,5s)-2,5-dimethylcyclohexan-1-ol 3809-32-3 97959 CC1CCC(C(C1)O)C CC1CCC(C(C1)O)C 0 SMIT12725 MOL011883 itcm_i_732 733 (+)-catechin-7-gallate 471393 CHEMBL4218102 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O 3 SMIT07562 MOL005865 itcm_i_733 734 2,3-isopropylidene cyasterone CC1OC(=O)C(C)C1CC(O)[C@@](C)(O)C5CCC6(O)C/C4=C/C(=O)C3C[C@H]2OC(C)(C)O[C@H]2CC3(C)C4CCC56C 0 SMIT13045 MOL012272 itcm_i_734 735 gypenoside xviii C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@](CCC=C(C)C)(O)[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)CO)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT11036 TCMID_I_9134 MOL009957 itcm_i_735 736 fluoranthene 206-44-0 9154 CHEMBL355014 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 3 SMIT04879 TCMID_I_23120 MOL002681 itcm_i_736 737 1Α,3Β,19Α,23-tetrahydroxyurs-12-ene-28-oicacid-28-o-Β-d-xylopyranoside_qt C[C@@H]6CC[C@]5(C)C/[O+2](C)=C/[O+]3/C(=C\C[C@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C1CCC24CC34)C5[C@]6(C)O 0 SMIT12567 MOL011698 itcm_i_737 738 rhodomoside b C=C2C(O)[C@@]1(C[C@H](C)[C@H](CC)[C@H]1C)C[C@@H](O)[C@@]4(O)[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4(C)C 0 SMIT17474 cf_4345 TCMID_I_18798 itcm_i_738 739 erythro-dihydroxydehydrodiconiferyl alcohol COc3cc([C@@H]2Oc1c(OC)cc([C@H](O)[C@H](O)CO)cc1[C@@H]2CO)ccc3O 2 SMIT15104 cf_2168 TCMID_I_5801 itcm_i_739 740 ganode-8-en-ricacid b 471003 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 SMIT15462 TCMID_I_8150 itcm_i_740 741 emodin TCMID_I_6775 MOL000472 itcm_i_741 742 sigmoidin-b 87746-47-2 73205 CHEMBL229454 CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 2 SMIT06770 MOL004935 itcm_i_742 743 2-methylenecycloheptanone 3045-99-6 543153 C=C1CCCCCC1=O C=C1CCCCCC1=O 0 SMIT11160 MOL010089 itcm_i_743 744 norcotine SMIT02040 TCMID_I_24190 itcm_i_744 745 2,2',3,3',4,4'-tetramethoxy-6,6'-biphenyldicarboxylic acid, dimethyl ester 471114 COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC 2 SMIT10278 MOL009100 itcm_i_745 746 2-butyl-4-hydroxyanisole 121-00-6 8456 CHEMBL192451 CC(C)(C)C1=C(C=CC(=C1)OC)O CC(C)(C)C1=C(C=CC(=C1)OC)O 1 SMIT08789 MOL007331 itcm_i_746 747 1,5-diacetylnaphthalene 3027-43-8 219219 CC(=O)C1=CC=CC2=C1C=CC=C2C(=O)C CC(=O)C1=CC=CC2=C1C=CC=C2C(=O)C 2 SMIT07225 MOL005473 itcm_i_747 748 pubeside d C[C@@]4([C@H](O)CO)/C=C\3CC[C@@H]2[C@](C)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)C[C@@]2(C)[C@@H]3CC4 0 cf_5493 TCMID_I_18164 itcm_i_748 749 14b-pregnane COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10713 MOL009604 itcm_i_749 750 4-(3-methylbut-2-enyl)-1h-indole 598515 CC(=CCC1=C2C=CNC2=CC=C1)C 2 SMIT04205 MOL001852 itcm_i_750 751 Β-dichroine SMIT15043 TCMID_I_5435 itcm_i_751 752 2-methyl-1-naphthol 7469-77-4 24055 CHEMBL122451 CC1=C(C2=CC=CC=C2C=C1)O CC1=C(C2=CC=CC=C2C=C1)O 2 SMIT11760 MOL010764 itcm_i_752 753 (+)-epipinoresinol 24404-50-0 637584 CHEMBL487611 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT15267 TCMID_I_6999 itcm_i_753 754 dehydrotumulosicacid 15225964 CHEMBL517584 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT14962 TCMID_I_4977 itcm_i_754 755 ilexoside ii_qt C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08728 MOL007259 itcm_i_755 756 chlorhexidine acetate 5967 itcm_i_756 757 jujuboside b1 68144-21-8 73156987 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 cf_1796 TCMID_I_11909 itcm_i_757 758 (24s)-cycloartane-3beta,24,25-triol CC(CC[C@H](O)C(C)(C)O)[C@H]3CCC4(C)C2CC[C@H]1C(C)(C)CCCC1(C)C2(C)CCC34C.CO 0 SMIT12658 TCMID_I_29300 MOL011806 itcm_i_758 759 wanepimedoside a 44259081 CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](OC([C@@H](C2O)O)C)OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)O)O)O)O 3 SMIT06304 MOL004376 itcm_i_759 760 sarsapogenine 126-19-2 92095 CHEMBL1171146 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT05897 MOL003892 itcm_i_760 761 methyl 9-hydroxyselina-4,11-dien-14-oate C=C(C)[C@H]2C/C1=C(C(=O)CC)/CCC[C@]1(C)[C@H](O)C2 0 SMIT16646 cf_1324 TCMID_I_14514 itcm_i_761 762 gro 492-37-5 10296 CHEMBL370925 CC(C1=CC=CC=C1)C(=O)O CC(C1=CC=CC=C1)C(=O)O 1 SMIT07236 MOL005484 itcm_i_762 763 mipk 563-80-4 11251 CHEMBL3183920 CC(C)C(=O)C CC(C)C(=O)C 0 SMIT07447 MOL005727 itcm_i_763 764 ganoderiol i 114567-49-6 15602271 C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC)C)C)O CC(CCC=C(CO)CO)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)O 0 SMIT12166 MOL011238 itcm_i_764 765 1-hydroxy-1,7-dimethyl-4-isopropyl-2,7-cyclodecadiene 72120-50-4 5367550 C/C/1=C/CCC(/C=C\C(CC1)C(C)C)(C)O CC1=CCCC(C=CC(CC1)C(C)C)(C)O 0 SMIT12738 MOL011896 itcm_i_765 766 gypenoside xl_qt 94452-28-5 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56C=O 0 SMIT10980 MOL009900 itcm_i_766 767 deoxydrofalcarinone 5281145 C=CCCCCC/C=C\CC#CC#CC(=O)C=C 0 SMIT01984 TCMID_I_24028 itcm_i_767 768 magnoloside b 14018784 CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O 2 cf_7185 itcm_i_768 769 acetone (4-hydroxy-6-methyl-2-pyrimidinyl)hydrazone 66680-04-4 135460313 CC1=CC(=O)NC(=N1)NN=C(C)C CC1=CC(=O)NC(=N1)NN=C(C)C 1 SMIT12537 MOL011666 itcm_i_769 770 scc 2072-71-1 151277 C([C@@H](C(=O)O)N)SC(=O)N C(C(C(=O)O)N)SC(=O)N 0 SMIT09940 MOL008703 itcm_i_770 771 isochlorogenic acid b 14534-61-3 5281780 CHEMBL249448 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT04227 TCMID_I_31335 MOL001877 itcm_i_771 772 2,3-dimethylhexane 584-94-1 11447 CCCC(C)C(C)C CCCC(C)C(C)C 0 SMIT06706 MOL004859 itcm_i_772 773 1,2-dt-quinone 77769-21-2 105119 CHEMBL1813349 CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C 2 SMIT08550 MOL007037 itcm_i_773 774 4-(3-hydroxypropyl)phenol 10210-17-0 82452 C1=CC(=CC=C1CCCO)O C1=CC(=CC=C1CCCO)O 1 SMIT11353 MOL010294 itcm_i_774 775 (2r)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2s)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone 34981-24-3 CC(C)=CC[C@H](Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3O)C(C)=C 2 SMIT08216 MOL006631 itcm_i_775 776 danshenspiroketallactoneii 102135104 CCOC(=O)[C@H]1[C@H](CO[C@]12C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)C 2 SMIT01103 TCMID_I_4628 MOL007095 itcm_i_776 777 denudatin b 87402-88-8 442834 CHEMBL2114380 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT02935 MOL000310 itcm_i_777 778 cardiospermin 54525-10-9 179647 C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT12010 TCMID_I_3190 MOL011055 itcm_i_778 779 methyl 1-propenyl trisulfide 33368-80-8 5352690 C/C=C/SSSC CC=CSSSC 0 SMIT09038 MOL007645 itcm_i_779 780 (25r)-inokosterone 15130-85-5 441828 C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO 0 SMIT15946 cf_4365 TCMID_I_11066 itcm_i_780 781 julibroside j25 C=C[C@](C)(CC/C=C(CO)/C(=O)O[C@H]%13C[C@]%12(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]5O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]45)[C@H](O)C[C@]%11(C)/C(=C\C[C@@H]%10[C@@]9(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]9CC[C@]%10%11C)[C@@H]%12CC%13(C)C)O[C@@H]%14O[C@H](C)[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2753 TCMID_I_11936 itcm_i_781 782 n-isobutyl-2 e,4 e,12z-octadecatrienamide 25221579 CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT15996 TCMID_I_11279 itcm_i_782 783 propyl phenylacetate 4606-15-9 221641 CCCOC(=O)CC1=CC=CC=C1 CCCOC(=O)CC1=CC=CC=C1 1 SMIT05803 MOL003784 itcm_i_783 784 alpha-solamarine_qt 20318-30-3 C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O 0 SMIT09925 MOL008683 itcm_i_784 785 2-isopropyl-8-methylphenanthrene-3,4-dione 87112-49-0 135872 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3)C(C)C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3)C(C)C 2 SMIT08553 MOL007041 itcm_i_785 786 henicosane 629-94-7 12403 CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCC 0 SMIT03378 MOL000869 itcm_i_786 787 3-cyclohexen-1-ol 822-66-2 556685 C1CC(CC=C1)O C1CC(CC=C1)O 0 SMIT04472 MOL002175 itcm_i_787 788 n-candicine 6656-13-9 23135 CHEMBL1186075 C[N+](C)(C)CCC1=CC=C(C=C1)O 1 SMIT14564 TCMID_I_3070 itcm_i_788 789 litcubine 85243417 C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)O)OC C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)O)OC 2 SMIT08026 TCMID_I_29044 MOL006398 itcm_i_789 790 phscion SMIT18592 TCMID_I_24345 itcm_i_790 791 8β,9α-dihydroganoderic acid j methyl ester COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)[C@@H]2C(=O)C[C@H]1C(C)(C)C(=O)CC[C@]1(C)[C@H]2C(=O)C[C@]34C 0 cf_3812 itcm_i_791 792 (r)-2,6-dihydroxy-2-(4-hydroxybenzyl)-4-methoxybenzofuran-3(2h)-one C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09719 MOL008426 itcm_i_792 793 yadanzioside d_qt 95258-19-8 [H][C@@]36C[C@@]2([H])/C(C)=C\[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@]2(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@@]5(C(=O)OC)OC[C@@]34[C@@]5(C)[C@@H](OC(C)=O)C(=O)O6 0 SMIT09410 MOL008082 itcm_i_793 794 trochol 18211-63-7 46173776 CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO 0 SMIT03946 MOL001551 itcm_i_794 795 linolenic acid ethyl ester 1191-41-9 5367460 CHEMBL2005772 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC CCC=CCC=CCC=CCCCCCCCC(=O)OCC 0 SMIT08664 MOL007179 itcm_i_795 796 stigmastan-3,5,22-triene CC[C@H](/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CCC=C4)C)C(C)C 0 SMIT13044 MOL012270 itcm_i_796 797 gypenoside lxix 68406-26-8 101201458 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)O)C)C 0 SMIT07111 TCMID_I_27430 MOL005335 itcm_i_797 798 3,4,3',4'-tetrahydroxy-2-methoxychalcone COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC(=C(C=C2)O)O COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC(=C(C=C2)O)O 2 SMIT06797 MOL004968 itcm_i_798 799 (3r)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one 122587-88-6 14353662 COC1=C(C(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O)O 2 SMIT05089 MOL002940 itcm_i_799 800 20(s)-ginsenoside rg3 14197-60-5 9918693 CHEMBL398412 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT13094 TCMID_I_27671 MOL012328 itcm_i_800 801 7-methoxy-3,3',4',6-tetrahydroxyflavone 21159096 COC1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O COC1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O 3 SMIT16525 TCMID_I_14091 itcm_i_801 802 nordamnacanthal 3736-59-2 160712 CHEMBL2297225 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O 2 SMIT07822 TCMID_I_15725 MOL006162 itcm_i_802 803 (+)(2s,3r)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester COc3cc(C2Oc1c(OC)cc(CCCOC(C)=O)cc1C2CO)ccc3O 2 SMIT13015 MOL012227 itcm_i_803 804 4-hydroxycinnamic acid TCMID_I_33408 itcm_i_804 805 allyl disulfide trisulfide 61926 CSSSCC=C 0 SMIT18956 TCMID_I_25723 itcm_i_805 806 berlambine 549-21-3 11066 CHEMBL11531 COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC 3 SMIT05065 MOL002904 itcm_i_806 807 2,6-dimethylnaphthalene 581-42-0 11387 CHEMBL194983 CC1=CC2=C(C=C1)C=C(C=C2)C CC1=CC2=C(C=C1)C=C(C=C2)C 2 SMIT09992 MOL008767 itcm_i_807 808 picriside b_qt C=C1C(=O)O[C@H]2/C=C\CC/C=C(C)\CC[C@@H]12 0 SMIT11822 MOL010841 itcm_i_808 809 dianoside a_qt 91652-87-8 441919 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT05570 MOL003511 itcm_i_809 810 gentirigeoside a 44422964 CHEMBL373538 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C[C@@H]([C@@H](C(O6)(C)C)O)O)C(=O)O CC1(C(C(CC(O1)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)C(=O)O)O)O)C 0 SMIT05274 MOL003145 itcm_i_810 811 isoindigo 476-34-6 164610 CHEMBL515155 C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O 3 SMIT12255 TCMID_I_11460 MOL011335 itcm_i_811 812 1,3,5-triisopropylphene 12860 CHEMBL3187859 CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C 1 SMIT18030 TCMID_I_21854 itcm_i_812 813 genipingentiobioside 29307-60-6 3082301 CHEMBL504969 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O 0 SMIT15515 TCMID_I_8273 itcm_i_813 814 dl-nuciferine 5868-18-8 22156 CHEMBL4289859 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC 2 SMIT03932 MOL001531 itcm_i_814 815 triptofordinine a2 CC(=O)OCC24C(OC(=O)/C=C\c1ccccc1)CC[C@](C)(O)C25O[C@@](C)(C)C([C@@H](OC(=O)c3cccnc3)C4C(C)=O)C5OOC(=O)c6ccccc6 3 SMIT05353 cf_7085 TCMID_I_21994 MOL003242 itcm_i_815 816 5Α,8Α-epidioxy-24(r)-methylcholesta-6,22-dien-3Β-d-glucopyranoside 10745980 CHEMBL450486 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)C 0 SMIT15256 TCMID_I_6906 itcm_i_816 817 3,5-octadien-2-one, (e,e)- 30086-02-3 5352876 CC/C=C/C=C/C(=O)C CCC=CC=CC(=O)C 0 SMIT13728 MOL013022 itcm_i_817 818 siraitic acid e C/C(=C\CC[C@@H](C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H]2CC/C1=C(C)/C(=O)CC[C@@H]1[C@H]2C(=O)C[C@]34C)C(=O)O 0 SMIT19475 cf_3965 TCMID_I_31937 MOL010110 itcm_i_818 819 1,1,3-trimethylindene 2177-45-9 588777 CC1=CC(C2=CC=CC=C12)(C)C CC1=CC(C2=CC=CC=C12)(C)C 1 SMIT11565 MOL010531 itcm_i_819 820 vinylbutyrate 123-20-6 31247 CCCC(=O)OC=C CCCC(=O)OC=C 0 SMIT04791 MOL002574 itcm_i_820 821 dipalmitin 502-52-3 68149 CHEMBL2074860 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O 0 SMIT04192 MOL001838 itcm_i_821 822 saikochromicacid 11622673 CHEMBL443869 C1=C(C=C2C(=C1O)C(=O)C=C(O2)C(=O)O)O 2 SMIT17528 TCMID_I_19115 itcm_i_822 823 2,4-dichloro-5-([(e)-(4-chlorophenyl)methylidene]amino)benzoic acid 17091-00-8 5352698 C/C=C/C#CC#C/C=C/C=C/C=C CC=CC#CC#CC=CC=CC=C 0 SMIT04939 MOL002750 itcm_i_823 824 glycodeoxycholic acid itcm_i_824 825 (3s,5r,8r,9r,10r,12r,13r,14r,17s)-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,12-diol 11021-13-9 6917976 CHEMBL449303 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT07110 MOL005334 itcm_i_825 826 dob 32156-26-6 62065 CHEMBL6607 CC(CC1=CC(=C(C=C1OC)Br)OC)N CC(CC1=CC(=C(C=C1OC)Br)OC)N 1 SMIT06342 MOL004418 itcm_i_826 827 methional 3268-49-3 18635 CHEMBL333298 CSCCC=O CSCCC=O 0 SMIT05223 TCMID_I_32805 MOL003089 itcm_i_827 828 2-hydroxy-canthin-6-one N1=C(C=C2C3=C1C=CC(=O)N3C1=CC=CC=C21)O SMIT07945 MOL006302 itcm_i_828 829 isobutyric acid TCMID_I_23112 MOL010784 itcm_i_829 830 periplocoside f_qt O=C(O)c5cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c4c(=O)c3c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cccc3c(=O)c4c5 2 SMIT07401 MOL005677 itcm_i_830 831 dahuribirin d 101117858 CC1([C@H](O[C@@]2(O1)C=CC3=C(O2)C=C4C(=C3OCC5C(O5)(C)C)C=CO4)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C CC1(C(O1)COC2=C3C=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C 5 SMIT14883 cf_625 TCMID_I_4599 itcm_i_831 832 alphitolic acid 19533-92-7 12305768 CHEMBL511805 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O 0 SMIT02536 TCMID_I_984 MOL012996 itcm_i_832 833 sesquicineole 90131-02-5 341779 CC(=CCCC1(C2CCC(O1)(CC2)C)C)C CC(=CCCC1(C2CCC(O1)(CC2)C)C)C 0 SMIT08948 MOL007534 itcm_i_833 834 (e)-non-2-en-4-one 32064-72-5 448996 CCCCCC(=O)/C=C/C CCCCCC(=O)C=CC 0 SMIT06559 MOL004685 itcm_i_834 835 alexandrin_qt 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT05792 MOL003771|MOL005399 itcm_i_835 836 strychine 57-24-9 441071 CHEMBL227934 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75 1 SMIT01767 TCMID_I_23481 itcm_i_836 837 heptadecanal 629-90-3 71552 CCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCC=O 0 SMIT11312 MOL010252 itcm_i_837 838 Α-methyl-n-butyrylshikonin 21603524 CHEMBL463441 CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16549 TCMID_I_14195 itcm_i_838 839 5Α,6Β,7Α,8Β-tetrahydroxy-2-[2-(2'-hydroxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone 21636051 C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O)O 2 SMIT17908 TCMID_I_21105 itcm_i_839 840 ganode-8-en-ric acid h CC(=O)O[C@@H]3C(=O)/C1=C(C(=O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)\[C@]4(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@@]34C 0 cf_3824 itcm_i_840 841 (3s,4r)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene 20307-84-0 12309449 CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C 0 SMIT03408 MOL000909 itcm_i_841 842 shogasulfonicacid b 101232216 COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)S(=O)(=O)O)O 2 SMIT17707 TCMID_I_19834 itcm_i_842 843 (2s,3r,4s,5s,6r)-2-(benzyloxy)-6-methylol-tetrahydropyran-3,4,5-triol 7918796 C1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT03775 MOL001336 itcm_i_843 844 2-carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone ?5315691?? COC(=O)[C@@]13O[C@]1(C/C=C(C)/C)C(=O)c2ccccc2C3=O 1 cf_4500 itcm_i_844 845 aloesone 40738-40-7 5317700 CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O 2 SMIT06872 TCMID_I_980 MOL005054 itcm_i_845 846 Δ7,16,25,26-stigmastatrienol-3-o-glucoside COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11376 MOL010317 itcm_i_846 847 11-epicorynoline 51095-71-7 102428394 C[C@]12[C@@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O 2 SMIT09885 TCMID_I_37012 MOL008630 itcm_i_847 848 consume close grain COc3cc2C(=O)C[C@H](c1ccc(O)c(O)c1)Oc2cc3O 2 SMIT03089 MOL000501 itcm_i_848 849 angelol d 83199-39-7 5318740 C/C=C(\C)/C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O 2 SMIT06633 TCMID_I_1198 MOL004777 itcm_i_849 850 cyclohexylethanol 4442-79-9 20508 C1CCC(CC1)CCO C1CCC(CC1)CCO 0 SMIT11689 MOL010683 itcm_i_850 851 5 Ξ-hydroxy-7-(4-hydroxy-3,5-dimethoxy-phenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone SMIT15850 TCMID_I_10178 itcm_i_851 852 heptaldehyde TCMID_I_33651 itcm_i_852 853 lysimachigenoside d OC[C@@H]1O[C@@H](O[C@@H](CC[C@H]2O[C@H]3CC[C@@]([C@@H](CCC4[C@]5(C)C[C@H](O)[C@]6(CO)C4CC(C)(C)[C@@H](O)[C@H]6O)[C@@]5(C)CC7)(C)C7C3(C)C)[C@H](O)[C@@H]2O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O)[C@H](O[C@H]9O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@@H]1O 0 SMIT12732 MOL011890 itcm_i_853 854 (5s)-5-isopropyl-2-methyl-1-cyclohex-2-enone 499-71-8 6432475 CC1=CC[C@@H](CC1=O)C(C)C CC1=CCC(CC1=O)C(C)C 0 SMIT02891 MOL000248 itcm_i_854 855 ()-p-menth-1-ene 1195-31-9 70954 CC1=CC[C@@H](CC1)C(C)C CC1=CCC(CC1)C(C)C 0 SMIT13024 MOL012239 itcm_i_855 856 cathine 492-39-7 441457 CHEMBL1412041 C[C@@H]([C@H](C1=CC=CC=C1)O)N CC(C(C1=CC=CC=C1)O)N 1 SMIT10355 MOL009191 itcm_i_856 857 tetradecenoicacid a 5282739 CCCCCCCCC/C=C/CCC(=O)O 0 SMIT17887 TCMID_I_21029 itcm_i_857 858 apiopaeonoside 100291-86-9 127509 CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O 1 SMIT08813 MOL007364 itcm_i_858 859 epimedokoreanoside i 44259076 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6C([C@H]([C@@H](C(O6)COC(=O)C)O)O)O)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)OC(=O)C 3 cf_5952 TCMID_I_6961 itcm_i_859 860 mondur o 112-96-9 66988 CCCCCCCCCCCCCCCCCCN=C=O CCCCCCCCCCCCCCCCCCN=C=O 0 SMIT10935 MOL009853 itcm_i_860 861 3beta,15zeta,16-trihydroxy isopimaric acid SMIT19516 TCMID_I_32123 itcm_i_861 862 neotanshinone b SMIT18858 TCMID_I_25418 itcm_i_862 863 ardisianoside f 932018-32-1 16109775 CHEMBL413646 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)CO)CO1)O)C)C)C 0 SMIT11986 TCMID_I_26136 MOL011029 itcm_i_863 864 36,47-dihydroxyhenpentacontan-4-one C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT09608 MOL008300 itcm_i_864 865 [(1s,3r)-1-[(2r)-3,3-dimethyloxiran-2-yl]-3-[(5r,8s,9s,10s,11s,14r)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate 26575-95-1 14036809 CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O 0 SMIT03372 MOL000862 itcm_i_865 866 ginsenosiderg7 SMIT15575 TCMID_I_8432 itcm_i_866 867 (4r)-4-hydroxy-4-[(e,3s)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 81425-28-7 11816951 CC1=CC(=O)CC([C@@]1(/C=C/[C@H](C)O)O)(C)C 0 SMIT13678 MOL012966 itcm_i_867 868 ()-n-methylephedrine 1201-56-5 64782 CHEMBL445001 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C CC(C(C1=CC=CC=C1)O)N(C)C 1 SMIT11779 MOL010785 itcm_i_868 869 dihydropyrocurzerenone 59462-26-9 91734838 C[C@@H]1CCC2=C(C1)C3=C(C=C2C)OC=C3C CC1CCC2=C(C1)C3=C(C=C2C)OC=C3C 2 SMIT03622 TCMID_I_33716 MOL001154 itcm_i_869 870 (3s,3as,8ar)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one 21698-40-8 189061 CHEMBL2332430 CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O 0 SMIT03448 MOL000961 itcm_i_870 871 tenuifoliose b COc8cc(/C=C/C(=O)O[C@@H]5[C@@H](CO)O[C@H](O[C@]2(COC(=O)/C=C/c1ccc(O)cc1)O[C@H](CO)C(O)[C@@H]2OC(=O)c3ccccc3)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)ccc8O 3 cf_6034 TCMID_I_20925 itcm_i_871 872 tanshilactone 105351-70-0 5321617 CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C 4 SMIT08640 TCMID_I_25219 MOL007153 itcm_i_872 873 polysaccharide i SMIT18702 TCMID_I_24822 itcm_i_873 874 sanguisobicacid dilactone 15934028 C1=C(C=C(C(=C1O)O)OC2=C(C(=C3C4=C2C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)C(=O)O 5 SMIT17567 TCMID_I_19270 itcm_i_874 875 bletlol b COc2cc(CCC(=O)C[C@H](O)CCc1ccc(O)cc1)ccc2O 2 SMIT07483 MOL005771 itcm_i_875 876 quinquenosider1 101679657 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C 0 SMIT17415 TCMID_I_18435 itcm_i_876 877 stypandrol 99305-33-6 188516 CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O 4 SMIT14002 TCMID_I_31944 MOL013342 itcm_i_877 878 herbacetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside 77298-68-1 11968590 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 SMIT12783 MOL011953 itcm_i_878 879 stellarria cyclopeptide CC(C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC2=O 1 SMIT17784 cf_5942 TCMID_I_20270 itcm_i_879 880 sanggenone i 86450-79-5 CC4(C)/C=C\c3c(O)c([C@@H]2CC(=O)c1c(O)cc(O)cc1O2)ccc3O4 2 SMIT13487 MOL012756 itcm_i_880 881 3-o-[Β-d-glucopyranosiduronic acid]-28-o-Β-d-glucopyranosyl oleanolic acid CC8(C)CC6/C4=C/C[C@@H]3C2(C)CCC(O[C@@H]1OC(C(=O)O)C(O)C(O)C1O)[C@](C)(C)C2CCC35CC45CCC69CC(O[C@H]7OC(CO)C(O)C(O)C7O)(C8)C9=O 0 SMIT13055 MOL012282 itcm_i_881 882 calodendrolide 35986-56-2 478835 CHEMBL256319 CC1=CCC[C@@]2([C@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)C CC1=CCCC2(C13C(O3)C(=O)OC2C4=COC=C4)C 1 SMIT07892 TCMID_I_28322 MOL006243 itcm_i_882 883 neoicariin COc5ccc(c3oc2c(C[C@@H]1OC1(C)C)c(O)cc(O)c2c(=O)c3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc5 3 cf_5956 TCMID_I_15402 itcm_i_883 884 ulmoprenol 5315119 CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C/CC(CO)C(=C)C)/C)/C)/C)/C)C 0 cf_2197 TCMID_I_22176 itcm_i_884 885 tetrapanoside a_qt C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09361 MOL008023 itcm_i_885 886 mitraphyllic acid 10126-00-8 193449 C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O 1 SMIT09762 TCMID_I_32815 MOL008475 itcm_i_886 887 13-sulfo-dihydroreynosin 11198301 C[C@@]12CC[C@H]3[C@@H](C(=O)O[C@@H]3[C@H]1C(=C)CC[C@H]2O)CS(=O)(=O)O 0 SMIT17824 TCMID_I_20453 itcm_i_887 888 brownioside_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10601 MOL009477 itcm_i_888 889 8z-eicosenoic acid 76261-96-6 5312523 CCCCCCCCCCC/C=C\CCCCCCC(=O)O CCCCCCCCCCCC=CCCCCCCC(=O)O 0 SMIT11399 MOL010343 itcm_i_889 890 nuzhenidic acid_qt 161068-48-0 CC(=O)OCOP4(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O4 2 SMIT06962 MOL005163 itcm_i_890 891 n-[6-(9-acridinylamino)hexyl]benzamide O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@@H]2O 1 SMIT07623 MOL005935 itcm_i_891 892 cyclolaudenol acetate 6427354 CC(CCC(C)C(=C)C)C1CC[C@@]2(C1(CCC34C2CC[C@@H]5C3(C4)CCC(C5(C)C)OC(=O)C)C)C CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 0 SMIT10246 MOL009063 itcm_i_892 893 5-butylnonane 17312-63-9 300476 CCCCC(CCCC)CCCC CCCCC(CCCC)CCCC 0 SMIT10742 TCMID_I_32951 MOL009643 itcm_i_893 894 6-isoquinolylamine 23687-26-5 588991 CHEMBL28687 C1=CC2=C(C=CN=C2)C=C1N C1=CC2=C(C=CN=C2)C=C1N 2 SMIT04060 MOL001684 itcm_i_894 895 5,7,3'-trihydroxy-5'-methylisoflavone COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09786 MOL008504 itcm_i_895 896 schizonepetoside c 46173961 CC1CC/C(=C(/C)\COC2C(C(C(C(O2)CO)O)O)O)/C(=O)C1 CC1CCC(=C(C)COC2C(C(C(C(O2)CO)O)O)O)C(=O)C1 0 SMIT12697 TCMID_I_19490 MOL011850 itcm_i_896 897 hemin 16009-13-5 455658 CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3] CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3] 3 SMIT11310 TCMID_I_9344 MOL010250 itcm_i_897 898 physalin o 120849-18-5 495589 CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=CC5O)CC=CC7=O)C)O)C 0 SMIT08712 MOL007237 itcm_i_898 899 m-methylacetophenone 585-74-0 11455 CC1=CC(=CC=C1)C(=O)C CC1=CC(=CC=C1)C(=O)C 1 SMIT05588 MOL003529 itcm_i_899 900 apigenin-6-c-glu-8-c-rha C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08876 TCMID_I_29865 MOL007438 itcm_i_900 901 Β-sesquiphellandrene 20307-83-9 519764 CC(CCC=C(C)C)C1CCC(=C)C=C1 CC(CCC=C(C)C)C1CCC(=C)C=C1 0 SMIT00450 TCMID_I_19772 MOL001190|MOL002117|MOL002452 itcm_i_901 902 gluconicacid 526-95-4 10690 CHEMBL464345 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O C(C(C(C(C(C(=O)O)O)O)O)O)O 0 SMIT15610 TCMID_I_8599 itcm_i_902 903 isochlorogenic,acid 327-97-9 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT00953 TCMID_I_11324 MOL001875 itcm_i_903 904 trans-10-ethyl-8-methyl-lobelidiol CC[C@H](O)C[C@H]1CCCC(C[C@@H](C)O)N1C 0 SMIT13009 MOL012221 itcm_i_904 905 pinicolicacid a SMIT17226 TCMID_I_17373 itcm_i_905 906 2-octyldodecan-1-ol 5333-42-6 21414 CHEMBL1572050 CCCCCCCCCCC(CCCCCCCC)CO CCCCCCCCCCC(CCCCCCCC)CO 0 SMIT11747 MOL010751 itcm_i_906 907 daechuine s6 CN(C)[C@@H](C(N1CC[C@@H](O2)[C@H]1C(N[C@@H]([C@H](CC)C)C(N/C=C\C3=C(OC)C=CC2=C3)=O)=O)=O)CC4=CC=CC=C4 2 SMIT13689 MOL012980 itcm_i_907 908 zinc02034403 616-25-1 12020 CHEMBL2269086 CCC(C=C)O CCC(C=C)O 0 SMIT13741 MOL013036 itcm_i_908 909 achyranthoside e dimethyl ester_qt COC(=O)COC(O[C@@H]6[C@@H](O)C(O[C@@H]5CCC1(C)C(CCCC4(C)C1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)OC(C(=O)O)[C@H]6O)C(=O)OC 0 SMIT13247 MOL012498 itcm_i_909 910 tricornine 26871-60-3 441763 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C 0 SMIT09789 TCMID_I_21577 MOL008507 itcm_i_910 911 irisflorentin 41743-73-1 170569 CHEMBL487216 COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 3 SMIT05780 TCMID_I_11161 MOL003756 itcm_i_911 912 nicotinamide TCMID_I_15517 itcm_i_912 913 ccris 1712 6754-20-7 72503 CHEMBL254550 C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C 0 SMIT05488 MOL003415 itcm_i_913 914 p-methoxycinnamoylaucubin SMIT02362 TCMID_I_24965 itcm_i_914 915 cordylagenin C1[C@H](C[C@H]2[C@@]([C@H]1O)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]1[C@H](C2)O[C@]2([C@H]1C)OC[C@@H](CC2)C)C)C)O SMIT14752 TCMID_I_4049 MOL009002 itcm_i_915 916 tinoside_qt 105661-47-0 184514 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6 1 SMIT08064 MOL006450 itcm_i_916 917 toralactone 41743-74-2 5321980 CHEMBL4457748 CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC 3 SMIT04555 TCMID_I_21439 MOL002281 itcm_i_917 918 l-glycerose 497-09-6 439723 C([C@@H](C=O)O)O C(C(C=O)O)O 0 SMIT09938 MOL008701 itcm_i_918 919 3-o-(trans-p-coumaroyl)-alphitolic acid C=C(C)[C@@H]5CC[C@]6(C(=O)O)CC[C@]4(C)[C@H](CC[C@@H]3[C@@]2(C)C[C@@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(C)(C)[C@@H]2CC[C@]34C)[C@H]56 1 cf_1785 itcm_i_919 920 2,4,10,14-tetramethylpentadecane 1921-70-6 18352322 CC(C)CCCC(C)CCCCCC(C)CC(C)C CC(C)CCCC(C)CCCCCC(C)CC(C)C 0 SMIT00367 TCMID_I_23800 MOL012630 itcm_i_920 921 gitonin 39937-47-8 441888 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 SMIT09783 TCMID_I_8458 MOL008501 itcm_i_921 922 solanigroside b C.O.CC(=O)/C7=C/C[C@H]8[C@@H]6CC[C@H]5C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@H]6CC[C@]78C 0 cf_7231 TCMID_I_37233 itcm_i_922 923 loniceracetalide b 637857 C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C CC1C(OC(O1)CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C 0 SMIT16337 cf_3375 TCMID_I_12980 MOL003121 itcm_i_923 924 gossypetin-3-Β-d-(2-o-Β-d-glucopyranosyl-glucopyranoside)-8-Β-d-glucopyranoside SMIT15672 TCMID_I_8961 itcm_i_924 925 cyclo-(phe-val) 101445018 CC(C)[C@H]1C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2 1 SMIT14869 TCMID_I_4527 itcm_i_925 926 e-14-hexadecenal 5363106 C/C=C/CCCCCCCCCCCCC=O CC=CCCCCCCCCCCCCC=O 0 SMIT12545 TCMID_I_37342 MOL011674 itcm_i_926 927 ranmogenin a 44559462 CHEMBL516162 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@@H]([C@@H]5O)O)O)C)O)C)O[C@]16CCC(=C)CO6 CC1C2C(CC3C2(CCC4C3CCC5(C4(C(CC(C5O)O)O)C)O)C)OC16CCC(=C)CO6 0 cf_6939 TCMID_I_36981 itcm_i_927 928 spirostan-3-ol, (3beta,5alpha,25s)- 470-01-9 12304433 CHEMBL3808706 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT08643 MOL007158 itcm_i_928 929 femara 112809-51-5 3902 CHEMBL1444 C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3 3 SMIT11126 MOL010055 itcm_i_929 930 pulchinenoside a 129724-84-1 11721847 CHEMBL443387 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O 0 SMIT04300 MOL001969 itcm_i_930 931 perilloside c 73815070 CC(=C)C1CCC(CC1)COC2C(C(C(C(O2)CO)O)O)O CC(=C)C1CCC(CC1)COC2C(C(C(C(O2)CO)O)O)O 0 SMIT07879 TCMID_I_16920 MOL006229 itcm_i_931 932 4-[5-(2-thienyl)-2-thienyl]but-3-ynyl 3-methylbutanoate 9840009 CHEMBL2252905 CC(C)CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2 2 SMIT13558 MOL012830 itcm_i_932 933 hex-2-enyl acetate 10094-40-3 17243 CCCC=CCOC(=O)C CCCC=CCOC(=O)C 0 SMIT11702 MOL010696 itcm_i_933 934 saucernetin 7 102324179 C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)OC)C6=CC(=C(C=C6)OC(C)C(C7=CC(=C(C=C7)OC)OC)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)OC)C6=CC(=C(C=C6)OC(C)C(C7=CC(=C(C=C7)OC)OC)O)OC)C 5 SMIT17607 cf_4801 TCMID_I_19390 itcm_i_934 935 3-methyl butanone 11251 CHEMBL3183920 CC(C)C(=O)C 0 SMIT16539 TCMID_I_14156 itcm_i_935 936 methylpyrrole 96-54-8 7304 CHEMBL1234459 CN1C=CC=C1 CN1C=CC=C1 1 SMIT08995 MOL007586 itcm_i_936 937 ah19a O=c2cc(CCc1ccccc1)oc9c2[C@@H](Oc5cc4oc(CCc3ccccc3)cc(=O)c4cc5O[C@H]8c7c(oc(CCc6ccccc6)cc7=O)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]9O 7 SMIT14196 cf_1283 TCMID_I_769 itcm_i_937 938 (5s,6s,7r,8s)-2-(2-phenylethyl)-6,7,8-trihydroxy-5,6,7,8-tetrahydro-5-[2-(2-phenyl-ethyl)-7-hydroxy-chromonyl-6-oxy]-chromone (ah15) O=c2cc(CCc1ccccc1)oc6c2[C@H](Oc5cc4c(=O)cc(CCc3ccccc3)oc4cc5O)[C@@H](O)[C@@H](O)[C@@H]6O 5 cf_1334 itcm_i_938 939 rouhuoside C=C(/C=C(C)/C)C[C@@H](C)C1/C=C\C(C)(C)CC1 0 SMIT06052 TCMID_I_18946 MOL004072 itcm_i_939 940 solanigroside p 102492765 C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)O)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)O)C)C)NC1 0 cf_7226 TCMID_I_37265 itcm_i_940 941 achyranthoside a trimethyl ester_qt COCC(=O)OC.COC(=O)C6O[C@@H](O[C@@H]5CCC4(C)[C@H]3C/C=C\2[C@H]1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CCC4C5(C)C)C(O)C7OCC(O)(C(=O)OC)OC67 0 SMIT13232 MOL012483 itcm_i_941 942 dithiolane 557-22-2 79045 C1CSSC1 C1CSSC1 0 SMIT09655 MOL008348|MOL008360 itcm_i_942 943 6,7-dimethylsculetin SMIT02097 TCMID_I_24335 itcm_i_943 944 ethylpalmitate 628-97-7 12366 CHEMBL3561042 CCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCC(=O)OCC 0 SMIT15337 TCMID_I_7468 MOL000971 itcm_i_944 945 ketosantalic acid 13855209 CC(CC(=O)CC1(C2CC3C1(C3C2)C)C)C(=O)O CC(CC(=O)CC1(C2CC3C1(C3C2)C)C)C(=O)O 0 cf_5185 itcm_i_945 946 bruceine g 20797-65-3 102059835 CC1=CC(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)O)C CC1=CC(=O)CC2(C1C(C3C45C2C(C(C(C4C(C(=O)O3)O)(OC5)C)O)O)O)C 0 SMIT09443 TCMID_I_2671 MOL008115 itcm_i_946 947 1-deoxyeucommiol C1CC(=C([C@H]1CCO)CO)CO C1CC(=C(C1CCO)CO)CO 0 SMIT13076 TCMID_I_5172 MOL012305 itcm_i_947 948 3,7-dimethyl-6,7-di(methylthio)octanal 6421485 CC(CCC(C(C)(C)SC)SC)CC=O CC(CCC(C(C)(C)SC)SC)CC=O 0 SMIT05527 MOL003464 itcm_i_948 949 gypenoside xxxvii 101618907 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C=O)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT10967 TCMID_I_9145 MOL009887 itcm_i_949 950 wilforcidine 10326628 C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CN=CC=C6)O 3 SMIT18209 TCMID_I_22658 itcm_i_950 951 sanguiin h9 131752594 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C5=C4C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C5=C4C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C(C6O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 6 cf_2034 itcm_i_951 952 blestrianol c 14863077 COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6C=CC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6C=CC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O 6 SMIT07490 TCMID_I_2507 MOL005778 itcm_i_952 953 trigofoenoside b 131752658 CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2971 TCMID_I_21631 itcm_i_953 954 2-[(1r)-2,2,3-trimethyl-1-cyclopent-3-enyl]ethanal 4501-58-0 98497 CC1=CCC(C1(C)C)CC=O CC1=CCC(C1(C)C)CC=O 0 SMIT03584 MOL001114 itcm_i_954 955 isoscoparin 20013-23-4 442611 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT04584 TCMID_I_11696 MOL002319 itcm_i_955 956 balsaminone a 9798203 COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O 4 SMIT09858 MOL008596 itcm_i_956 957 zeylenol 78804-17-8 10992619 CHEMBL4469789 C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O 2 SMIT13886 TCMID_I_22972 MOL013200 itcm_i_957 958 stearyl chloride 3386-33-2 18815 CHEMBL3187568 CCCCCCCCCCCCCCCCCCCl CCCCCCCCCCCCCCCCCCCl 0 SMIT06623 MOL004766 itcm_i_958 959 beta-谷甾醿 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT18358 TCMID_I_23410 itcm_i_959 960 periplocae oligosaccharide f2 CO[C@H]1CC(=O)O[C@@H](C)[C@@H]1O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]4C[C@H](OC)[C@@H]3O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2O[C@H]3O4)[C@@H](C)O5)[C@@H](C)O6 0 cf_5606 TCMID_I_16928 itcm_i_960 961 5,5'-di-2-propenyl-2-hydroxy-3,2',3'-trimethoxy-1,1'-bi-phenyl C=CCc2cc(OC)c(O)c(c1cc(CC=C)cc(OC)c1OC)c2 2 cf_7138 itcm_i_961 962 cynanoside,c CO[C@@H]6C[C@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]3C/C2=C/CC(C(=O)O)C(CCC(=O)c1ccoc1C)[C@]2(C)CC3=O)C[C@H]4OC)C[C@H]5O)O[C@H](C)[C@H]6O 1 SMIT08425 TCMID_I_29218 MOL006885 itcm_i_962 963 kudinoside g_qt C/C3=C\C[C@@]1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT08127 MOL006522 itcm_i_963 964 stephanine 517-63-5 160501 CHEMBL601020 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC=C5OC)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3 2 SMIT08509 TCMID_I_20303 MOL006985 itcm_i_964 965 18658-41-8 18658-41-8 CC[C@@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(\C=C/NC(=O)[C@H](CC(C)C)NC1=O)cc2)C(C)C 1 SMIT13671 MOL012956 itcm_i_965 966 d-erythro-isocitric acid 30810-51-6 447805 C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O C(C(C(C(=O)O)O)C(=O)O)C(=O)O 0 SMIT07133 MOL005359 itcm_i_966 967 licochalcone a 58749-22-7 5318998 CHEMBL139702 CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O 2 SMIT02555 TCMID_I_23998 MOL000497 itcm_i_967 968 3-methyl betuletol C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT10149 TCMID_I_14150 MOL008949 itcm_i_968 969 ethyl-Β-d-fructofuranoside C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09710 MOL008417 itcm_i_969 970 6-o-z-p-methoxycinnamoyl scandoside methylester SMIT16489 TCMID_I_13887 itcm_i_970 971 c2h5ch=chcooh 13991-37-2 638122 CHEMBL115668 CC/C=C/C(=O)O CCC=CC(=O)O 0 SMIT11755 MOL010759 itcm_i_971 972 4',5,7-trihydroxy-6-methyl-homoisoflavanone CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11463 MOL010411 itcm_i_972 973 gypenoside lv 91585-81-8 C/C(C)=C/CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC4(C)C3CCC7C4(C)CCC6C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC67CO 0 SMIT10985 TCMID_I_9159 MOL009905 itcm_i_973 974 homoandrographolide 101593061 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CC(=O)OC3)(C)CO)O 0 SMIT18497 TCMID_I_24016 itcm_i_974 975 (2r)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one C=C1C[C@]25C[C@H]1[C@H](O)C[C@H]2/C4=C/[C@@H]3C[C@@](C)(C(=O)O3)C4C5C(=O)O 0 SMIT06842 MOL005019 itcm_i_975 976 6-hydroxymusizin-8-o-Β-d-glucoside 100753 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT15892 TCMID_I_10533 itcm_i_976 977 onjisaponin f 79103-90-5 10701737 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC 1 SMIT11075 cf_3785 TCMID_I_16096 MOL009996 itcm_i_977 978 Α-terthienyl methyl acetate 5321832 CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3 3 SMIT17879 TCMID_I_21004 itcm_i_978 979 kosamol a 182556-80-5 102506430 CC(=CC[C@H](CC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT10703 TCMID_I_12276 MOL009592 itcm_i_979 980 (2r)-7-hydroxy-5-methoxy-2-phenylchroman-4-one 1090-65-9 4053302 CHEMBL427218 COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O 2 SMIT02873 MOL000228 itcm_i_980 981 mulberrofuran m 101365-03-1 21594897 CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O 6 SMIT13461 TCMID_I_15039 MOL012728 itcm_i_981 982 3,6'-o-diferuloylsucrose C1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]1[C@](O[C@@H]([C@H]1O)CO)(O[C@@H]1C[C@@H]([C@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)OC)CO SMIT10580 MOL009453 itcm_i_982 983 stepholidine 16562-13-3 6917970 CHEMBL487387 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O 2 SMIT03182 TCMID_I_20308 MOL000627 itcm_i_983 984 4Α,14Α-dimethyl-5Α-ergosta-7,9(11),24(28)-trien-3Β-ol C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10949 MOL009867 itcm_i_984 985 (1s,4as,8ar)-1-methyldecalin-2-one 21102-88-5 140805 CC1C2CCCCC2CCC1=O CC1C2CCCCC2CCC1=O 0 SMIT12707 MOL011862 itcm_i_985 986 hypogaeic acid 2416-19-5 5318393 CCCCCCCC/C=C\CCCCCC(=O)O CCCCCCCCC=CCCCCCC(=O)O 0 SMIT10662 TCMID_I_31293 MOL009544 itcm_i_986 987 2-hydroxy-1,5-dimethoxy-6-(methoxymethyl)-9,10-anthraquinone 942609-65-6 16203753 CHEMBL227461 COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)OC COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)OC 2 SMIT10619 MOL009495 itcm_i_987 988 2,4,6-trimethyl-1-nonene 144043-16-3 536118 CCCC(C)CC(C)CC(=C)C CCCC(C)CC(C)CC(=C)C 0 SMIT09520 MOL008201 itcm_i_988 989 3Β-[(Α-l-arabinopyranosyl)oxy]urs-12,19(29)-dien-28-oicacid 28-Β-d-glucopyranosyl ester 11136408 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2C1=C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT14359 TCMID_I_1591 itcm_i_989 990 cassiaside_qt 123914-49-8 164146 CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT08084 MOL006474 itcm_i_990 991 cimiside d 158059-08-6 [H].CC(=O)OC(C8CC(C)[C@H]7C5(C)CCC14CC13CC[C@H](O[C@H]2OCC(O)C(O)C2O)C(C)(C)[C@H]3CC[C@H]4C5C(O[C@@H]6OC(CO)C(O)C(O)C6O)C7(O)O8)[C@](C)(C)O 0 SMIT12840 MOL012026 itcm_i_991 992 isohemigossylicacid lactone-2-methyl ether 10445925 CHEMBL250049 CC1=CC2=C3C(=C(C=C2C(C)C)OC)C(=O)OC3=C1O 2 SMIT16035 TCMID_I_11450 itcm_i_992 993 Γ-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide SMIT15641 TCMID_I_8779 itcm_i_993 994 4'-hydroxy-cis-cinnamicacidhexacosyl ester SMIT15821 TCMID_I_9909 itcm_i_994 995 (1r,2s,2's,4ar,4br,6ar,7r,8s,10ar,10br,12as)-7-(hydroxymethyl)-2'-[(2s)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1h-chrysene-2,5'-oxane]-1,8-diol 21729342 C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 0 SMIT09865 MOL008603 itcm_i_995 996 [8]-gingerol 23513-08-8 168114 CHEMBL1095671 CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT15551 TCMID_I_8395 itcm_i_996 997 5-[2-butylethyl]-2-pyrrolone CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10950 MOL009868 itcm_i_997 998 zinc02034518 598-32-3 11716 CC(C=C)O CC(C=C)O 0 SMIT10452 MOL009302 itcm_i_998 999 l-glutamic acid itcm_i_999 1000 1-[(Β-d-glucopyranosyl-(1?)-o-Β-d-gluco-pyranosyl-(1?)-o-Β-d-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone 5317697 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O 2 SMIT15619 TCMID_I_8644 itcm_i_1000 1001 neopentane 463-82-1 10041 CC(C)(C)C CC(C)(C)C 0 SMIT09511 MOL008192 itcm_i_1001 1002 gambirfluorescein SMIT01752 TCMID_I_23445 itcm_i_1002 1003 enoxaparin TCMID_I_23123 itcm_i_1003 1004 gancaonin y 101666685 CC1(C=CC2=C(C=CC(=C2O1)C3CC4=C(C=C(C=C4)O)OC3)OC)C CC1(C=CC2=C(C=CC(=C2O1)C3CC4=C(C=C(C=C4)O)OC3)OC)C 2 cf_2429 TCMID_I_8143 itcm_i_1004 1005 3,4-dihydroxybenzalacetone itcm_i_1005 1006 30-norhederagenin-3-o-α-l-arabinopyranoside C=C6CC[C@]5(C(=O)O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@](C)(CO)[C@@H]2CC[C@]34C)[C@H]5C6 0 cf_4249 TCMID_I_15744 itcm_i_1006 1007 saucerneol b COc5ccc([C@@H]4O[C@H](c3ccc(O[C@@H](C)[C@H](O)c2ccc1OCOc1c2)c(OC)c3)[C@H](C)[C@@H]4C)cc5OC 3 cf_4795 TCMID_I_19384 itcm_i_1007 1008 (3r)-4'-methoxy-2',3,7-trihydroxyisoflavanone 5319494 COC1=CC(=C(C=C1)[C@@]2(COC3=C(C2=O)C=CC(=C3)O)O)O COC1=CC(=C(C=C1)C2(COC3=C(C2=O)C=CC(=C3)O)O)O 2 SMIT01156 TCMID_I_25533 MOL002938 itcm_i_1008 1009 hexaphenone 942-92-7 70337 CCCCCC(=O)C1=CC=CC=C1 CCCCCC(=O)C1=CC=CC=C1 1 SMIT04489 MOL002196 itcm_i_1009 1010 heptadekan 629-78-7 12398 CHEMBL3185332 CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCC 0 SMIT03376 MOL000867 itcm_i_1010 1011 5,5?dichlorine-Α-terthiophene Cl/C3=C/C=C(/C2=C/C=C(/C1=C/C=C(Cl)\C1)\C2)\C3 0 SMIT13560 MOL012832 itcm_i_1011 1012 punicacortein b 20056239 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O 3 SMIT17379 TCMID_I_18187 itcm_i_1012 1013 16625-37-9 16625-37-9 177761 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3)[C@@H]4[C@H]1OC(=O)[C@H]4C CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C 0 SMIT10566 MOL009437 itcm_i_1013 1014 Β-selinene 17066-67-0 442393 CHEMBL2287242 CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C CC(=C)C1CCC2(CCCC(=C)C2C1)C 0 SMIT00444 TCMID_I_19672 MOL001167 itcm_i_1014 1015 jujuboside b_qt 55466-05-2 24721031 CHEMBL3109480 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT03931 MOL001529 itcm_i_1015 1016 40957-99-1 40957-99-1 181681 CHEMBL376507 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC 2 SMIT04370 MOL002058 itcm_i_1016 1017 dambonitol 523-94-4 21627888 CO[C@@H]1[C@H](C([C@H]([C@@H](C1O)OC)O)O)O COC1C(C(C(C(C1O)OC)O)O)O 0 cf_3968 TCMID_I_4614 MOL000535 itcm_i_1017 1018 bornylmagnolol 92911-80-3 13337239 CC1(C2CCC1([C@@H](C2)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)CC=C)O)C)C CC1(C2CCC1(C(C2)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)CC=C)O)C)C 2 cf_7157 TCMID_I_2561 itcm_i_1018 1019 hydroxytyrosol 10597-60-1 82755 CHEMBL1950045 C1=CC(=C(C=C1CCO)O)O C1=CC(=C(C=C1CCO)O)O 1 SMIT02807 TCMID_I_10818 MOL000141 itcm_i_1019 1020 1-monoolein 111-03-5 5283468 CHEMBL428593 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O 0 SMIT09535 TCMID_I_38845 MOL008218 itcm_i_1020 1021 (1r,10r)-epoxy-1,10-dihydrocurdione CC(C)[C@@H]2CC(=O)[C@H](C)CC[C@H]1O[C@@]1(C)CC2=O 0 SMIT03394 MOL000891 itcm_i_1021 1022 nsc63551 4736-55-4 5356634 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT02833 MOL000184 itcm_i_1022 1023 kaempferol-3-o-Α-l-(2?4?di-e-p-coumaroyl)-rhamnoside COc6cc(/C=C/C(=O)O[C@H]5C(Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)OC(C)C(OC(=O)/C=C/c4ccc(O)cc4)C5O)ccc6O 5 SMIT13342 MOL012599 itcm_i_1023 1024 2-hydroxy-5-methoxy-3-pentadecaenylbenzoquinone CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11944 MOL010985 itcm_i_1024 1025 3-(isoamylthio)prop-1-ene 534495 CC(C)CCSCC=C 0 SMIT09659 MOL008352 itcm_i_1025 1026 akebonoic acid 104777-60-8 14036559 CHEMBL1835437 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)C 0 SMIT11795 MOL010810 itcm_i_1026 1027 rutundanonic acid 5321034 C[C@@H]1CC[C@@]2(CC[C@]3(C4CCC5[C@@](C4CC=C3C2[C@]1(C)O)(CCC(=O)[C@@]5(C)CO)C)C)C=O 0 cf_3484 itcm_i_1027 1028 tryptanthin SMIT01837 TCMID_I_23638 itcm_i_1028 1029 2,3,5-trimethylphenanthrene 3674-73-5 19350 CC1=C2C(=CC=C1)C=CC3=C2C=C(C(=C3)C)C CC1=C2C(=CC=C1)C=CC3=C2C=C(C(=C3)C)C 3 SMIT06118 MOL004153 itcm_i_1029 1030 urs-12-ene-3Β,16Β-diol 31575-82-3 182053 C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C 0 SMIT08270 MOL006700 itcm_i_1030 1031 hydroxyobtustyrene 11777169 CHEMBL243672 COC1=C(C=CC(=C1O)O)C/C=C/C2=CC=CC=C2 COC1=C(C=CC(=C1O)O)CC=CC2=CC=CC=C2 2 cf_3278 TCMID_I_10544 itcm_i_1031 1032 evomonoside 508-93-0 12308635 CHEMBL1651648 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)O 0 SMIT05913 MOL003911 itcm_i_1032 1033 interiorin 14755542 CHEMBL483434 C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=O)C(=C([C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C CC=C(C)C(=O)OC1C(C(CC2=CC(=O)C(=C(C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C 1 SMIT03092 MOL000505 itcm_i_1033 1034 clerodendrin a 35481-70-0 442013 CHEMBL2269683 CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C 0 SMIT02812 TCMID_I_3837 MOL000153 itcm_i_1034 1035 neoaristolacton 5315198 C/C/1=C\CCC2=CC(C/C(=C/CC1)/C)OC2=O 0 SMIT18863 TCMID_I_25436 itcm_i_1035 1036 ricinin 524-40-3 10666 CHEMBL1329957 CN1C=CC(=C(C1=O)C#N)OC CN1C=CC(=C(C1=O)C#N)OC 1 SMIT09467 MOL008142 itcm_i_1036 1037 isorhamnetin-7-o-Β-d-glucopyranoside 6743-96-0 6455477 CHEMBL2392476 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT02973 MOL000355 itcm_i_1037 1038 1,8-dimethyl-4-(1-methylenyl)-spiro(4,5)-dec-7-ene 91751401 C[C@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)C 0 SMIT18980 TCMID_I_25837 itcm_i_1038 1039 agrimonolide-6-o-Β-d-glucopyranoside 130868 COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O2 2 SMIT14193 TCMID_I_761 itcm_i_1039 1040 4,5-dihydroxybisabola-2,10-diene C/C(C)=C\CC[C@@H](C)C1/C=C\[C@](C)(O)[C@H](O)C1 0 SMIT03451 MOL000965 itcm_i_1040 1041 ganoderic acid i 98665-20-4 20055990 CC(CC(=O)CC(C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)O CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O 0 SMIT12128 TCMID_I_27710 MOL011197 itcm_i_1041 1042 spongipregnoloside a 52931510 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6C(=O)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(=O)C)C)C)CO)O)O)O)O)O 0 cf_4222 TCMID_I_20214 itcm_i_1042 1043 wln: qvr cvq 121-91-5 8496 CHEMBL1871181 C1=CC(=CC(=C1)C(=O)O)C(=O)O C1=CC(=CC(=C1)C(=O)O)C(=O)O 1 SMIT07981 MOL006339 itcm_i_1043 1044 wilforic acid e 15459518 C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC(=O)[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C CC1C23CCC4C(C2CC(=O)C1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C 0 cf_7104 TCMID_I_27087 itcm_i_1044 1045 aeculetin SMIT01744 TCMID_I_23429 itcm_i_1045 1046 isodihydrofutoquinol a 62560-95-6 25774970 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@]3(C=C(C(=O)C=C3OC)CC=C)OC CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC 1 SMIT12931 MOL012131 itcm_i_1046 1047 achyranthoside d trimethyl ester COC(=O)CO[C@H](OC7C(O)C(C(=O)OC)OC(O[C@H]6CC[C@]5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CC[C@H]5C6(C)C)C7O[C@@H]8OC(CO)C(O)C(O)C8O)C(O)C(=O)OC 0 SMIT13241 MOL012492 itcm_i_1047 1048 2,5,5-trimethylhex-1-ene 62185-56-2 545898 CC(=C)CCC(C)(C)C CC(=C)CCC(C)(C)C 0 SMIT10632 MOL009511 itcm_i_1048 1049 campesta-5,22e-dien-3beta-ol 17472-78-5 5283660 C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT03487 MOL001005 itcm_i_1049 1050 brucine-n-oxide 11122452 CHEMBL343357 COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC 1 SMIT05503 MOL003433 itcm_i_1050 1051 16-hydroxy-Α-colubrine 102067318 COC1=CC2=C(C=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O 1 SMIT15824 TCMID_I_9929 itcm_i_1051 1052 nigakinone 18110-86-6 5320161 CHEMBL1594741 COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O 4 cf_3696 TCMID_I_15552 itcm_i_1052 1053 blestriarene b 127211-03-4 442695 CHEMBL369741 COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O 5 SMIT07487 TCMID_I_2509 MOL005775 itcm_i_1053 1054 8,11,14-docosatrienoic acid, methyl ester 56847-02-0 5364473 CCCCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC CCCCCCCC=CCC=CCC=CCCCCCCC(=O)OC 0 SMIT13838 MOL013146 itcm_i_1054 1055 trachelogenin amide 452856 COC1=C(C=C(C=C1)C[C@@H](CO)[C@@](CC2=CC(=C(C=C2)O)OC)(C(=O)N)O)OC 2 SMIT17963 TCMID_I_21475 itcm_i_1055 1056 picroside i_qt 27409-30-9 6440892 CHEMBL454577 C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O 1 SMIT04990 MOL002808 itcm_i_1056 1057 isocitricacid c SMIT16011 TCMID_I_11331 itcm_i_1057 1058 rhapontisterone r1 CC1(C)OC(=O)/C=C1/C[C@@H](O)[C@](C)(O)[C@H]4CC[C@@]5(O)/C3=C/C(=O)[C@@H]2C[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3[C@H](O)C[C@]45C 0 cf_3924 itcm_i_1058 1059 daucoidin b C/C=C(C)\C(=O)OC[C@@](C)(O)[C@@H]3Cc1c(ccc2ccc(=O)oc12)O3 2 SMIT14902 cf_4483 TCMID_I_4677 itcm_i_1059 1060 betulonicacid 4481-62-3 122844 CHEMBL431525 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O 0 SMIT14465 TCMID_I_2338 itcm_i_1060 1061 8-hydroxyluteolin-8-Β-d-glucopranoside 27686-36-8 5318255 CHEMBL4097078 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT15874 TCMID_I_10353 itcm_i_1061 1062 3-methyleicosa C(CCCCCCCCCC)CCCCCC[C@@H](CC)C SMIT08478 MOL006941 itcm_i_1062 1063 siraitic acid e_qt C1[C@@H]2[C@]([C@]3(C(=C1)[C@@H]1[C@@](CC3)(CCC(C1)(C)C)C(=O)O)C)(CC[C@H]1[C@@]2(CC[C@@H]([C@@]1(C)CO)O)C)C SMIT11182 MOL010111 itcm_i_1063 1064 heptadeca-1,8-dien-4,6-diyn-3,10-diol C=C[C@@H](C#CC#C/C=C/[C@@H](CCCCCCC)O)O SMIT12304 MOL011387 itcm_i_1064 1065 papyrioside l-Ⅱc 72938-19-3 CC8OC(OC7C(O)C(O)C(OCC6OC(OC(=O)C45CCC3(C)/C(=C\C(O)C2C1(C)CCC(=O)C(C)(C)C1CCC23C)C4CC(C)(C)C(=O)C5)C(O)C(O)C6O)OC7CO)C(O)C(O)C8O 0 SMIT09348 MOL008010 itcm_i_1065 1066 ardisiacrispin a_qt 79-92-5 6616 CHEMBL2268550 CC1(C2CCC(C2)C1=C)C CC1(C2CCC(C2)C1=C)C 0 SMIT09614 MOL008306 itcm_i_1066 1067 (5s,6r)-5,6-dimethyltetrahydropyran-2-one 24405-16-1 11029861 C[C@H]1CCC(=O)O[C@@H]1C CC1CCC(=O)OC1C 0 SMIT04469 MOL002172 itcm_i_1067 1068 anemarrhenasaponin i 163047-21-0 101672279 C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O 0 SMIT14287 cf_6112 TCMID_I_1171 itcm_i_1068 1069 (2r,3r)-3-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-2-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one 76948-72-6 442510 CHEMBL510091 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O 3 SMIT02701 MOL000011 itcm_i_1069 1070 iso-menthone 10458-14-7 6986 CHEMBL1719455 CC1CCC(C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT02412 TCMID_I_25097 itcm_i_1070 1071 kosamol w 38351420 CHEMBL3581358 CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)OC)O)C 2 SMIT16203 TCMID_I_12283 itcm_i_1071 1072 gama-crocetin SMIT01755 TCMID_I_23450 itcm_i_1072 1073 kuwanon g 75629-19-5 5281667 CHEMBL444942 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 SMIT13430 TCMID_I_12381 MOL012695 itcm_i_1073 1074 1,3,5-triisopropyl benzene 717-74-8 12860 CHEMBL3187859 CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C 1 SMIT18653 TCMID_I_24561 itcm_i_1074 1075 12beta-hydroxycimigenol 10006332 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)O)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)O)C)O2)C(C)(C)O 0 SMIT12889 TCMID_I_27770 MOL012083 itcm_i_1075 1077 (24s)-methylcholest-7-en-3Β-ol SMIT16563 TCMID_I_14230 itcm_i_1077 1078 cyclo-(leu-ser) 57396597 CHEMBL1957405 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CO 0 SMIT14856 TCMID_I_4506 itcm_i_1078 1079 hydrocinnamicacid 45097687 CC1=C(C=C(C=C1)CCC(=O)O)NC(=O)C 1 SMIT15793 TCMID_I_9707 itcm_i_1079 1080 bruceine b 25514-29-8 161496 CHEMBL140809 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT09420 TCMID_I_2665 MOL008092 itcm_i_1080 1081 catharanthamine 78779-58-5 156951 CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 CCC12CC3CN(C1)CCC4=C(C(C3O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 3 SMIT10317 TCMID_I_3320 MOL009148|MOL012975 itcm_i_1081 1082 glaucogenin,c,3-o-beta-d-cymaropyranosyl-(1-4)-alpha-l-diginopyranosyl-(1-4)-,beta-d-thevetopyranoside CO[C@@H]7C[C@H](O[C@H]6[C@H](C)O[C@H](O[C@H]5CCC2/C(=C\C[C@H]1C(=O)OC3CO[C@@]4(C)O/C=C(CCC12)\[C@@H]34)C5)[C@@H](O)[C@@H]6OC)O[C@H](C)[C@H]7O[C@H]8O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]8O 0 SMIT08460 TCMID_I_29046 MOL006920 itcm_i_1082 1083 majoroside f2 114019-97-5 13992213 CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)O CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)O 0 SMIT13407 MOL012669 itcm_i_1083 1084 datumetine 67078-20-0 181868 CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC 1 SMIT12376 TCMID_I_4664 MOL011491 itcm_i_1084 1085 honokiol TCMID_I_9630 MOL005955 itcm_i_1085 1086 eucommin a 99633-12-2 442836 CHEMBL1076999 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC 2 SMIT10202 TCMID_I_7486 MOL009007 itcm_i_1086 1087 forsythoside g 129802-19-3 101231533 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)OC)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)OC)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT05425 MOL003338 itcm_i_1087 1088 stearyl ferulate 5320256 CHEMBL1669148 CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT12910 TCMID_I_33251 MOL012109 itcm_i_1088 1089 2-benzyl-4,6-dihydroxy benzoic acid-6-o-Β-d-glucopyranoside C=C2[C@H]1CC[C@H](C1)[C@@H]2CC/C=C(C)/C 0 SMIT08073 MOL006461 itcm_i_1089 1090 erysotine 26153-74-2 101663503 CO[C@@H]1C[C@@]23C(=C[C@H]1O)CCN2CCC4=CC(=C(C=C34)OC)O COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)OC)O 1 SMIT03054 MOL000454 itcm_i_1090 1091 3-(4-methoxyphenyl)-2-methyl-2-acrylic acid 5319483 C/C(=C\C1=CC=C(C=C1)OC)/C(=O)O 1 SMIT19346 TCMID_I_31573 itcm_i_1091 1092 gambiriin b-3 [H][C@@]56CC[C@]3(C)[C@]([H])(CC[C@]14C[C@@]12CC[C@H](C(C)=O)C2CC[C@@]34C)[C@@]5(C)CCCC6(C)C 0 SMIT07577 MOL005883 itcm_i_1092 1093 hemiariensin 112448-60-9 13939341 CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)CO CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)CO 2 SMIT13880 TCMID_I_9342 MOL013193 itcm_i_1093 1094 ()-n-methylpseudoephedrine 51018-28-1 7059596 C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C CC(C(C1=CC=CC=C1)O)N(C)C 1 SMIT10358 MOL009194 itcm_i_1094 1095 scandoside 18842-99-4 21602023 CHEMBL459415 C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT05267 TCMID_I_19439 MOL003135 itcm_i_1095 1096 aloesin 30861-27-9 160190 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06865 TCMID_I_979 MOL005047 itcm_i_1096 1097 1,2-di-o-galloyl-4,6-hhdp-bata-d-glucose c1(c(c2-c3c(c(c(cc3C(=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COC(=O)c2cc1O)OC(=O)c1c(c(c(c(c1)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)O SMIT10290 TCMID_I_27494 MOL009114 itcm_i_1097 1098 orcin 504-15-4 10436 CHEMBL110059 CC1=CC(=CC(=C1)O)O CC1=CC(=CC(=C1)O)O 1 SMIT06103 MOL004134 itcm_i_1098 1099 chelidonicacid 7431 C1=C(OC(=CC1=O)C(=O)O)C(=O)O 1 SMIT14632 TCMID_I_3501 itcm_i_1099 1100 icariresinol C=C(C)[C@H]3CC[C@]2(C)[C@@H](CC/C1=C/C(=O)C[C@]12C)[C@@]3(C)CCC 0 SMIT06350 MOL004426 itcm_i_1100 1101 alpha cadinene 24406-05-1 12306048 CC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT05259 MOL003126 itcm_i_1101 1102 24s,3Β,11Α,16Β,24-tetrahydroxycycloartanol-3-o-Β-d-glucopyranosyl-(1?)-Β-d-gluco-pyranoside SMIT17902 TCMID_I_21072 itcm_i_1102 1103 pomolic acid acetate 14511-72-9 457300 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC 0 SMIT09335 MOL007996 itcm_i_1103 1104 stigmast-5-en-3beta,24-diol 71208-86-1 191970 CC[C@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)(C(C)C)O CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C(C)C)O 0 SMIT12055 MOL011119 itcm_i_1104 1105 illudins i CC2C(=O)/C1=C(CC(C)(CO)C1)\[C@@](C)(O)C23CC3 0 SMIT13747 MOL013042 itcm_i_1105 1106 estradiol TCMID_I_23569 itcm_i_1106 1107 beta-heptenol 5318018 CCC/C=C/CCO 0 SMIT19227 TCMID_I_31085 itcm_i_1107 1108 dibp 84-69-5 6782 CHEMBL1370662 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 SMIT02738 MOL000057 itcm_i_1108 1109 flavanone, 3,3',4',7-tetrahydroxy- (van) (8ci) 20725-03-5 5317435 CHEMBL470267 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 SMIT13970 MOL013300 itcm_i_1109 1110 ferulic acid (cis) 1014-83-1 1548883 COC1=C(C=CC(=C1)/C=C\C(=O)O)O COC1=C(C=CC(=C1)C=CC(=O)O)O 1 SMIT03001 MOL000389 itcm_i_1110 1111 thc-9-cooh 23978-85-0 98523 CHEMBL465718 CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O 1 SMIT08186 MOL006591 itcm_i_1111 1112 hellicoside_qt 132278-04-7 5281778 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O C1=CC(=C(C=C1C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCC(C4=CC(=C(C=C4)O)O)O)CO)O)O 2 SMIT09173 MOL007805 itcm_i_1112 1113 polpunoic acid C[C@H]1C(=O)CCC2[C@]1(C)CCC4[C@@]2(C)CCC5(C)C3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C 0 cf_7059 TCMID_I_27103 itcm_i_1113 1114 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 20013-23-4 442611 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT10181 MOL008983 itcm_i_1114 1115 4,4,8-trimethyl-3β,7α,23-trihydroxy-chola-14,24-dien-21-oic acid-21,23-lactone C/C(C)=C\[C@H]5C[C@@H]([C@@H]1C/C=C/3[C@@]1(C)CC[C@@H]4[C@]2(C)CC[C@H](O)C(C)(C)[C@H]2C[C@@H](O)[C@@]34C)C(=O)O5 0 cf_3683 itcm_i_1115 1116 1-(1-oxo-3-phenyl-2e-propenyl)piperidine 764160 CHEMBL2000928 C1CCN(CC1)C(=O)/C=C/C2=CC=CC=C2 1 SMIT17053 TCMID_I_16394 itcm_i_1116 1117 taraxasteryl plmitate SMIT01773 TCMID_I_23495 itcm_i_1117 1118 1,5-epoxy-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane SMIT15286 TCMID_I_7118 itcm_i_1118 1119 norswertianin 22172-15-2 5281658 CHEMBL187043 C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT10483 TCMID_I_15790 MOL009338 itcm_i_1119 1120 (2r)-2-[(5r,10s,13r,14r,16r,17r)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid 465-18-9 9805290 CHEMBL461276 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 SMIT02919 MOL000285 itcm_i_1120 1121 euphoscopin f 126239-86-9 101831567 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](CC(=O)C(/C=C\[C@H](C2=O)C)(C)C)OC(=O)C)/C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)C)OC(=O)C 1 SMIT14059 TCMID_I_26664 MOL013408 itcm_i_1121 1122 [2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (e)-2-methylbut-2-enoate 10869933 CHEMBL1795991 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C 1 SMIT03146 MOL000587 itcm_i_1122 1123 kokusaginin 484-08-2 10227 CHEMBL278779 COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC 3 SMIT13948 MOL013271 itcm_i_1123 1124 cis-belta-terpineol 8748 CHEMBL3184678 CC(=C)C1CCC(CC1)(C)O 0 SMIT18802 TCMID_I_25207 itcm_i_1124 1125 purine 120-73-0 1044 CHEMBL302239 C1=C2C(=NC=N1)N=CN2 C1=C2C(=NC=N1)N=CN2 2 SMIT14070 TCMID_I_18195 MOL013420 itcm_i_1125 1126 yajeine 442-51-3 5280953 CHEMBL269538 CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC 3 SMIT09838 MOL008570 itcm_i_1126 1127 germacron 6902-91-6 6436348 C/C/1=C\CC(=C(C)C)C(=O)C/C(=C/CC1)/C CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C 0 SMIT03409 TCMID_I_33450 MOL000910 itcm_i_1127 1128 (2s,4as,10ar)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol 13996029 CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C 1 SMIT12748 MOL011907 itcm_i_1128 1129 5,7,4'-trihydroxy-6-c-glucoside-8-c-arabinoside flavone O=c4cc(c1ccc(O)cc1)oc5c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c45 3 cf_3175 TCMID_I_32122 itcm_i_1129 1130 6-demethyldesoline 100965327 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)O)COC 0 SMIT19160 TCMID_I_30853 MOL002415 itcm_i_1130 1131 angelol k 169736-93-0 10248936 C/C=C(/C)\C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O 2 SMIT14304 TCMID_I_1200 itcm_i_1131 1132 6'-o-cinnamoylharpagirle C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09055 MOL007667 itcm_i_1132 1133 thaliphylline 93780-79-1 102148178 CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 SMIT10044 MOL008822 itcm_i_1133 1134 isoschisandrin 7432-28-2 10455507 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC 2 SMIT19289 TCMID_I_31379 MOL008912 itcm_i_1134 1135 5-isobutylnonane 62185-53-9 545936 CCCCC(CCCC)CC(C)C CCCCC(CCCC)CC(C)C 0 SMIT07078 MOL005297 itcm_i_1135 1136 ethyl linolenate 1191-41-9 5367460 CHEMBL2005772 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC CCC=CCC=CCC=CCCCCCCCC(=O)OCC 0 SMIT03900 TCMID_I_24079 MOL001495 itcm_i_1136 1137 polyporusterone c 44449966 CHEMBL410507 CC(C)C(C)C1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O 0 SMIT17276 TCMID_I_17653 itcm_i_1137 1138 eriocitrin 13463-28-0 83489 CHEMBL2165586 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O 2 SMIT12493 TCMID_I_33668 MOL011620 itcm_i_1138 1139 2-hydroxy-6-(12-phenyldodecyl)benzoic acid 76261-17-1 14655079 CHEMBL479327 C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O 2 SMIT03227 TCMID_I_27010 MOL000682 itcm_i_1139 1140 [(2r)-pentan-2-yl]benzene 11744785 CCC[C@@H](C)C1=CC=CC=C1 CCCC(C)C1=CC=CC=C1 1 SMIT04789 MOL002571 itcm_i_1140 1141 buddleoside TCMID_I_33243 itcm_i_1141 1142 1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol 54278-83-0 5323705 CC1=CC2=C(C=C1O)C3=C(CC2)C(=C(C=C3)O)C CC1=CC2=C(C=C1O)C3=C(CC2)C(=C(C=C3)O)C 2 SMIT09256 MOL007900 itcm_i_1142 1143 fulvotomentoside a 122739-11-1 3081212 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)(C)C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT05180 TCMID_I_7994 MOL003038 itcm_i_1143 1144 ethyl,alpha-hydroxymyristate C[C@]2(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]3CC(=O)C4C[C@@]2(O)[C@]34COC(=O)c5ccccc5 1 SMIT07261 MOL005514 itcm_i_1144 1145 mboa 532-91-2 10772 CHEMBL454809 COC1=CC2=C(C=C1)NC(=O)O2 COC1=CC2=C(C=C1)NC(=O)O2 2 SMIT04230 MOL001881 itcm_i_1145 1146 mimengoside,f C[C@@H]8O[C@H](O[C@@H]5CC[C@]4(C)/C3=C/C=C\2[C@H]1CC(C)(C)CC[C@]1(CO)[C@@H](O)C[C@@]2(C)[C@@]3(C)CCC4[C@@]5(C)CO)[C@@H](O)[C@H](O[C@H]7OC(CO)C(O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]7O)[C@H]8O 0 SMIT08264 TCMID_I_28662 MOL006692 itcm_i_1146 1147 ehbn 54897-62-0 41223 CCN(CCCCO)N=O CCN(CCCCO)N=O 0 SMIT09962 MOL008727 itcm_i_1147 1148 phenethyl cyanide 645-59-0 12581 C1=CC=C(C=C1)CCC#N C1=CC=C(C=C1)CCC#N 1 SMIT13737 MOL013031 itcm_i_1148 1149 3-o-a-gentiobiosylplatycodigenin methyl ester O=C(/C=C\c1ccc(O)cc1)OC(=O)c4c(c2ccc(O)cc2)c(=O)c3cccc(c3O)c4=O 3 SMIT07693 MOL006012 itcm_i_1149 1150 soyasaponin a3 114077-04-2 188847 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT10832 TCMID_I_20107 MOL009746 itcm_i_1150 1151 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-dione 149579-07-7 9906039 CHEMBL1087639 COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O 2 SMIT06245 MOL004301 itcm_i_1151 1152 5-[(3as,6r,6ar)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid 22879-79-4 171548 CHEMBL857 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 0 SMIT07090 MOL005313 itcm_i_1152 1153 cumic acid 536-66-3 10820 CHEMBL116158 CC(C)C1=CC=C(C=C1)C(=O)O CC(C)C1=CC=C(C=C1)C(=O)O 1 SMIT06562 TCMID_I_30835 MOL004688 itcm_i_1153 1154 adlumidine 550-49-2 120734 CHEMBL4165513 CN1CCC2=CC3=C(C=C2[C@H]1[C@@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 2 SMIT03306 TCMID_I_642 MOL000780 itcm_i_1154 1155 tumulosic acid methyl ester C=C(CC[C@@H](C(=O)OC)[C@H]1[C@H](O)C[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC4)C(C)C 0 cf_2283 itcm_i_1155 1156 kyonin albumin SMIT02018 TCMID_I_24125 itcm_i_1156 1157 ligusinenoside b 102469262 COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H](CO)[C@H](C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O)C(CO)C(C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O 2 SMIT12631 MOL011779 itcm_i_1157 1158 ginsenoside rg3_qt 38243-03-7 CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT04682 MOL002449 itcm_i_1158 1159 cornutaside c 102848-64-6 C1[C@@](CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC=C3[C@@H]12)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)(C)C)C)C)C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)CO SMIT08714 MOL007239 itcm_i_1159 1160 (6s,9r)-vomifoliol-9-o-Β-xylopyranosyl-(1'?')o-Β-gluopyranoside C/C1=C/C(=O)CC(C)(C)C1(O)/C=C/C(C)OC3OC(CO[C@H]2OCC(O)C(O)C2O)C(O)C(O)C3O 0 SMIT13293 MOL012549 itcm_i_1160 1161 methyl 13-methylpentadecanoate 5487-50-3 554151 CCC(C)CCCCCCCCCCCC(=O)OC CCC(C)CCCCCCCCCCCC(=O)OC 0 SMIT13806 MOL013109 itcm_i_1161 1162 19-hydroxydeacetylnomilinic acid-17-β-d-glucopyranoside C[C@@](C)(O)C5CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccoc2)[C@@]34O[C@@H]4C(=O)O)[C@@]5(CO)[C@@H](O)CC(=O)O 1 cf_6184 itcm_i_1162 1163 thm 50-89-5 5789 CHEMBL52609 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O 1 SMIT07889 MOL006240 itcm_i_1163 1164 benzaldehyde TCMID_I_2222 itcm_i_1164 1165 8-o-methylmonotropein methyl ester 101243871 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]2(CO)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT16678 TCMID_I_14597 itcm_i_1165 1166 4',6'-diacetyl puerarin 11968412 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O 2 cf_2581 itcm_i_1166 1167 kaikasaponini O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@H]2O 1 SMIT07625 MOL005937 itcm_i_1167 1168 isobutyl octanoate 1300784 79582 CCCCCCCC(=O)OCC(C)C CCCCCCCC(=O)OCC(C)C 0 SMIT11316 MOL010256 itcm_i_1168 1169 1-methyl-2-[(z)-10-pentadecenyl]-4(1h)-quinolone 5319752 CCCC/C=C\CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16693 TCMID_I_14651 itcm_i_1169 1170 (25s)-1β,3β,5β-triolspirost-3-o-β-d-glucopyranoside CC1CC[C@@]7(CC1)OC6CC5C4CC[C@]3(O)C[C@@H](OC2OC(CO)C(O)C(O)C2O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6C7C 0 cf_6948 itcm_i_1170 1171 gamma-tocopherol 54-28-4 92729 CHEMBL2151591 CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT04628 TCMID_I_23063 MOL002373 itcm_i_1171 1172 ethyl anisate 94-30-4 60979 CHEMBL2260709 CCOC(=O)C1=CC=C(C=C1)OC CCOC(=O)C1=CC=C(C=C1)OC 1 SMIT10767 MOL009675 itcm_i_1172 1173 la-7beta-di(4-methulsenecioyloxy) oplopa-3(14)z,8(10)-dien-2-one [H][C@@]26C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])Cc5c4CN3C[C@H](C)CC[C@@]3([H])[C@H](C)c4ccc56 1 SMIT11086 MOL010007 itcm_i_1173 1174 abrusgenicacid 21594203 CHEMBL458310 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O 0 SMIT14106 TCMID_I_27 itcm_i_1174 1175 methyl 2-o-methyl platycogenate a COC(=O)[C@@]%12(CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC)C[C@]%11(C)[C@H]%10C/C=C\9[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@@H]7OC[C@H](O)[C@@H]8O[C@@H]6[C@H](O)[C@H]5O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]4O[C@@H]5O[C@H]6O[C@@H]78)[C@H](O)C[C@@]9(C)[C@]%10(C)CC[C@H]%11%12 0 SMIT16677 cf_3493 TCMID_I_14596 itcm_i_1175 1177 bb_nc-0046 485-35-8 10235 CHEMBL497939 C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 C1C2CNCC1C3=CC=CC(=O)N3C2 1 SMIT05715 MOL003682 itcm_i_1177 1178 mogroside ?89590-95-4 102004786 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C 0 SMIT11212 MOL010142 itcm_i_1178 1179 stock1n-70051 630-64-8 441860 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O 0 SMIT05916 MOL003914 itcm_i_1179 1180 zinc02037591 4798-44-1 20928 CHEMBL2270634 CCCC(C=C)O CCCC(C=C)O 0 SMIT11674 MOL010665 itcm_i_1180 1181 siegesmethyletheric acid CC(C)/C2=C/[C@H]1[C@@H](CCC1(C)S(=O)(=O)O)[C@@](C)(O)CC2 0 SMIT06148 TCMID_I_25290 MOL004185 itcm_i_1181 1182 (2s)-2-methyl-3-phenylpropanal 1715215 C[C@@H](CC1=CC=CC=C1)C=O CC(CC1=CC=CC=C1)C=O 1 SMIT10579 MOL009452 itcm_i_1182 1183 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoyl-ingenol SMIT15160 TCMID_I_6324 itcm_i_1183 1184 boswellic acid 631-69-6 168928 CHEMBL267225 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C 0 SMIT03702 TCMID_I_24461 MOL001255 itcm_i_1184 1185 rhodomollein xii 798558-83-5 11452603 CHEMBL4172402 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O CC(=O)OC1CC23CC(C(C2O)CCC3C(=C)C4C1(C(C(C4O)O)(C)C)O)(C)O 0 SMIT17470 TCMID_I_18794 itcm_i_1185 1186 sebiferic acid 5321206 CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C 0 SMIT09472 TCMID_I_25317 MOL008147 itcm_i_1186 1187 isomucromatol SMIT18750 TCMID_I_25018 itcm_i_1187 1188 sand 7631-86-9 24261 CHEMBL3188292 O=[Si]=O O=[Si]=O 0 SMIT11422 MOL010366 itcm_i_1188 1189 menisidine 436-77-1 73481 CHEMBL504256 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 SMIT16452 TCMID_I_13707 itcm_i_1189 1190 [(4s)-4-isopropenyl-1-cyclohexenyl]methyl acetate 15111-96-3 61780 CC(=C)C1CCC(=CC1)COC(=O)C CC(=C)C1CCC(=CC1)COC(=O)C 0 SMIT05632 MOL003583 itcm_i_1190 1191 4-methyl-salicylaldhyde SMIT18557 TCMID_I_24232 itcm_i_1191 1192 isoergotamine 639-81-6 115248 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 SMIT10066 MOL008847 itcm_i_1192 1193 rheumin 132-60-5 8593 CHEMBL348000 C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O 3 SMIT04547 TCMID_I_18752 MOL002271 itcm_i_1193 1194 6-gingesulfonic acid 145937-21-9 126890 CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O 1 SMIT00941 TCMID_I_8399 MOL002494 itcm_i_1194 1195 rhodomoside a C=C2C(O)[C@@]1(C[C@H](C)[C@H](CC)[C@H]1C)C[C@@H](O)[C@@]4(O)[C@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4(C)C 0 SMIT17473 cf_4344 TCMID_I_18797 itcm_i_1195 1196 undulatone 70993-77-0 5281311 CHEMBL554759 C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H]([C@@]3(OC5)O)O)C)OC(=O)C)C)O)C CC=C(C)C(=O)OC1C2C(=CC(=O)C(C2(C3C45C1OC(=O)C(C4C(C(C3(OC5)O)O)C)OC(=O)C)C)O)C 0 SMIT03987 TCMID_I_22215 MOL001598 itcm_i_1196 1197 2-(3-hydroxy-4-methoxyphenyl)-ethyl-1-o-Α-l-rhamnosyl-(1?)-Β-d-(4-feruloyl)-glucoside SMIT15881 TCMID_I_10443 itcm_i_1197 1198 trans-10, cis-12 octadecadienoic acid, methyl ester 203-993-0 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC 0 SMIT06378 MOL004457 itcm_i_1198 1199 trans,trans-nona-2,4-dienol 62488-56-6 5364586 CCCC/C=C/C=C/CO CCCCC=CC=CCO 0 SMIT06476 MOL004586 itcm_i_1199 1200 1-[(beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydroxy-3-methyl-9,10-anthraquinone 5317697 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O 2 SMIT01178 TCMID_I_25686 MOL006455 itcm_i_1200 1201 9-heptadecanol 624-08-8 136435 CCCCCCCCC(CCCCCCCC)O CCCCCCCCC(CCCCCCCC)O 0 SMIT08482 TCMID_I_9379 MOL006945 itcm_i_1201 1202 procyanidin b-23,3'-di-o-gallate C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT09733 TCMID_I_31842 MOL008441 itcm_i_1202 1203 4h-1-benzopyran-4-one, 2-(3-(beta-d-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy- 123442-26-2 5487255 COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT10436 MOL009280 itcm_i_1203 1204 praerosideiv 117233-34-8 44144278 CHEMBL1159445 CC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 SMIT13788 MOL013090 itcm_i_1204 1205 (?-olivil-4'-o-Β-d-glucopyranoside 14033813 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 2 SMIT16997 TCMID_I_16081 itcm_i_1205 1206 aldohexos itcm_i_1206 1207 smitilbin 222846-33-5 9889962 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O 2 SMIT02805 cf_5236 TCMID_I_20013 MOL000139 itcm_i_1207 1208 lucidone b 97653-93-5 14109411 CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT16362 cf_3890 TCMID_I_13043 MOL011288 itcm_i_1208 1209 o-acetyltoluene 577-16-2 11340 CC1=CC=CC=C1C(=O)C CC1=CC=CC=C1C(=O)C 1 SMIT03686 MOL001237 itcm_i_1209 1210 3,5-dimethylcyclopentene 7459-71-4 522549 CC1CC(C=C1)C CC1CC(C=C1)C 0 SMIT11347 MOL010288 itcm_i_1210 1211 2 Α , 3 Β , 2 3 - trihydroxyolean-12-ene CC6(C)CC[C@]5(C)CC[C@]14C[C@]13CC[C@@H]2[C@@](C)(CO)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C/C=C4/[C@H]5C6 0 SMIT03566 MOL001090 itcm_i_1211 1212 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate 87932-34-1 14704104 CHEMBL1078244 COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O 2 SMIT12797 MOL011976 itcm_i_1212 1213 5 alpha-androstan-3,17-dione TCMID_I_30600 itcm_i_1213 1214 ginsenoside- re_qt 52286-59-6 441921 CHEMBL510095 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT08313 MOL006745|MOL011399 itcm_i_1214 1215 3-o-(cis-p-coumaroyl)-maslinicacid 102014801 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C(=O)O 1 SMIT14781 TCMID_I_4169 itcm_i_1215 1216 5-butyldocosane 55282-16-1 143267 CCCCCCCCCCCCCCCCCC(CCCC)CCCC CCCCCCCCCCCCCCCCCC(CCCC)CCCC 0 SMIT14021 MOL013364 itcm_i_1216 1217 3-[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2,4-dihydro-1h-pyrrolo[2,1-b]quinazolin-9-one 10405595 COC1=CC(=CC2=C3NC4=CC=CC=C4C(=O)N3CC2)C=C(C1=O)OC 1 SMIT04182 MOL001828 itcm_i_1217 1218 atratoside,a_qt Cc1occc1C4(C)CCC3C(C/C=C\2C[C@H](O)[C@H](O)C[C@]23C)C4=O 1 SMIT08419 MOL006879 itcm_i_1218 1219 6Α-acetoxy-5-epilimonin SMIT14120 TCMID_I_179 itcm_i_1219 1220 d-isomenthol 23283-97-8 45056 CHEMBL1907990 C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT04620 MOL002364 itcm_i_1220 1221 stemonamide C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10561 MOL009430 itcm_i_1221 1222 cularicine 135719 442201 CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5 CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5 2 SMIT03275 TCMID_I_4349 MOL000742 itcm_i_1222 1223 semiaquilegoside a_qt C1[C@@H](C([C@H]2[C@](C1)(C1=C(CC2=O)C=C(C(=C1O)O)C(C)C)C)(C)C)O SMIT12297 MOL011378 itcm_i_1223 1224 3'-o-acetylhamaudol 5315865 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)OC(=O)C)(C)C)O 2 SMIT12600 TCMID_I_407 MOL011731 itcm_i_1224 1225 3-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester 101718876 [C@@H]1([C@H]([C@@H]([C@H]([C@H](O1)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O 0 SMIT19550 TCMID_I_32242 MOL011458 itcm_i_1225 1226 cynanoside,p5 CO[C@@H]7CC(CO[C@H]6[C@H](C)O[C@H](O[C@H]5[C@H](C)O[C@H](OCC4C/C3=C/CC2C(=O)C(C)(/C1=C/C(=O)O[C@]1(C)OC)CCC2[C@]3(C)C[C@H]4O)C[C@@H]5OC)C[C@@H]6OC)O[C@H](C)[C@H]7O[C@@H]8OC(CO)[C@@H](O)[C@@H](O)[C@@H]8O 0 SMIT08444 TCMID_I_27875 MOL006904 itcm_i_1226 1227 pseudostrychinine SMIT01901 TCMID_I_23814 itcm_i_1227 1228 l-Α-amino-Β-oxalylaminopropionicacid 442625 CHEMBL464777 CC(=O)N1CCCC(=C1)[C@H]2CCCCN2 0 SMIT14265 TCMID_I_1058 itcm_i_1228 1229 3-o-ethylascorbic acid 86404-04-8 150736 CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O CCOC1=C(C(=O)OC1C(CO)O)O 0 SMIT11286 MOL010224 itcm_i_1229 1230 ent-15Β,16-epoxy-kauran-17-ol 101995835 C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCCC([C@H]4C[C@H]([C@]3(C2)C1=O)O)(C)C)C 0 SMIT15289 TCMID_I_7156 itcm_i_1230 1231 angusifolin c C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT10396 MOL009236 itcm_i_1231 1232 methyl 2Α,3Α,24-trihydroxyursa-12,20(30)-dien-28-oate 21672633 C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)OC)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C 0 SMIT16737 TCMID_I_14780 itcm_i_1232 1233 delcorine 52358-55-1 441724 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC)COC 0 SMIT04637 TCMID_I_5002 MOL002385 itcm_i_1233 1234 apigenin-7-o-beta-d-glucoside itcm_i_1234 1235 leoheteronone e 101774202 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C)C CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)C 0 SMIT16273 TCMID_I_12631 itcm_i_1235 1236 n-hexacosanol 506-52-5 68171 CCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT03295 MOL000766 itcm_i_1236 1237 stigmasta-4,6,8 CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT12250 MOL011328 itcm_i_1237 1238 (4as,6ar,6as,6br,8ar,9r,10s,11r,12ar,14bs)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 11504083 CHEMBL1774425 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C 0 SMIT13109 MOL012346 itcm_i_1238 1239 (-)-(7r,8s)-dihydrodehydrodiconiferyl alcohol 126253-41-6 5274623 CHEMBL253590 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO 2 SMIT03896 MOL001491 itcm_i_1239 1240 n-trans-feruloyl-3-methoxytyramine-4-o-Β-d-glucopyranoside COc3cc(CCNC(=O)/C=C\c2ccc(O[C@@H]1OC(CO)C(O)C(O)C1O)c(OC)c2)ccc3O 2 SMIT13271 MOL012525 itcm_i_1240 1241 ilexoside a_qt 108529-23-3 C[C@]1([C@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C)O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)C)C)C)(CC1)C(=O)O)O)C 0 SMIT09333 MOL007994 itcm_i_1241 1242 1-(3-o-Β-d-glucopyranosyl-4,5-dihydroxy-phenyl)-ethanone 71593490 CC(=O)C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 SMIT15615 TCMID_I_8621 itcm_i_1242 1243 (-)-guaia-1(11),11-dien-15-al 101615177 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)CO 0 SMIT18918 TCMID_I_25626 itcm_i_1243 1244 6-dimethoxy-isoflavane 125142 COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC 2 SMIT02128 TCMID_I_24424 itcm_i_1244 1245 cislycopene 4418-71-7 56841918 CC(=CCC/C(=C/C=C\C(=C\C=C/C(=C/C=C\C=C(\C=C/C=C(/C=C\C=C(\CCC=C(C)C)/C)\C)/C)/C)\C)/C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C 0 SMIT11294 MOL010232 itcm_i_1245 1246 1,3,8,9-tetrahydroxybenzofurano[3,2-c]chromen-6-one 6468-55-9 5489605 CHEMBL2089002 C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 4 SMIT05458 MOL003378 itcm_i_1246 1247 methyl palmitoleate 1120-25-8 643801 CCCCCC/C=C\CCCCCCCC(=O)OC CCCCCCC=CCCCCCCCC(=O)OC 0 SMIT05747 MOL003717 itcm_i_1247 1248 zizyvoside ii 81425-29-8 C/C1=C/C(=O)CC(C)(C)C1(O)/C=C/C(C)O[C@H]3OC(CO)C(O)C(O[C@H]2OC(CO)C(O)C(O)C2O)C3O[C@H]4OC(CO)C(O)C(O)C4O 0 SMIT13677 TCMID_I_23004 MOL012965 itcm_i_1248 1249 12-hydroxy-19-epi-malagashanine 100978881 C[C@H]1[C@@H]([C@@H]2C[C@@H]3C4(CCN3C)[C@H]([C@@H]2CO1)N(C5=C4C=CC=C5O)C(=O)C)C(=O)OC CC1C(C2CC3C4(CCN3C)C(C2CO1)N(C5=C4C=CC=C5O)C(=O)C)C(=O)OC 1 cf_4069 TCMID_I_10078 itcm_i_1249 1250 (2s,3r,4s,5s,6r)-2-[4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21591950 CHEMBL479730 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT10200 MOL009004 itcm_i_1250 1251 periplocoside h2 CO[C@H]8C[C@H](O[C@H]7CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@@H](C)O[C@@H]4O[C@H](C)[C@H](O)[C@H](OC)[C@H]4O[C@@H]6O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)C7)O[C@H](C)[C@H]8O[C@@H]9O[C@H](C)[C@H](O)[C@@H]%10OCC(=O)O[C@@H]9%10 0 cf_5616 TCMID_I_16938 itcm_i_1251 1252 praeruptorin e 78478-28-1 6440581 C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C 2 SMIT13776 MOL013078 itcm_i_1252 1253 olean-12-en-3Β,28-diol SMIT16977 TCMID_I_16026 itcm_i_1253 1254 1,1-diethoxybutane 3658-95-5 77225 CCCC(OCC)OCC CCCC(OCC)OCC 0 SMIT04410 MOL002106 itcm_i_1254 1255 hexahydroxytaxadiene CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10180 TCMID_I_9504 MOL008982 itcm_i_1255 1256 ketologanin 152-91-0 11968402 CC1C2C(CC1=O)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT06958 MOL005159 itcm_i_1256 1257 agrimonicacid a SMIT14191 TCMID_I_757 itcm_i_1257 1258 (16s, 20r)-dihydroxydammar-24-en-3-one C/C(C)=C/CC[C@@](C)(O)[C@@H]4[C@H]3CC[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@]4(C)O 0 SMIT03539 MOL001061 itcm_i_1258 1259 (2s,3s,4r)-octadecane-1,2,3,4-tetrol 16046590 CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)O)O)O 0 SMIT03478 MOL000994 itcm_i_1259 1260 levodopa 90638-38-3 6047 CHEMBL1009 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O C1=CC(=C(C=C1CC(C(=O)O)N)O)O 1 SMIT03076 TCMID_I_23174 MOL000482 itcm_i_1260 1261 linalylformate 17998685 CC(=CCCC(C)(C=C)C(=O)[O-])C 0 cf_4182 TCMID_I_12846 itcm_i_1261 1262 pancratistatin 96203-70-2 441597 CHEMBL419335 C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O 1 SMIT07151 TCMID_I_16589 MOL005379 itcm_i_1262 1263 nonylene 124-11-8 31285 CCCCCCCC=C CCCCCCCC=C 0 SMIT06642 MOL004787 itcm_i_1263 1264 asperuloside acid 25368-11-0 11968867 CHEMBL460030 CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT10659 MOL009540 itcm_i_1264 1265 4-ethoxycarbonyl-alpha0quinolone SMIT01783 TCMID_I_23517 itcm_i_1265 1266 dehydroascorbicacid 440667 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O 0 SMIT14940 TCMID_I_4878 itcm_i_1266 1267 (-)-spathulenol 77171-55-2 13854255 CHEMBL1774433 C[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C 0 SMIT04477 TCMID_I_43305 MOL002182 itcm_i_1267 1268 n-hydroxy-3-(4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decane-3-carboxamide itcm_i_1268 1269 hordatine b 10502-21-3 72193633 COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)C=CC(=O)NCCCCN=C(N)N 2 SMIT11828 cf_4113 TCMID_I_9644 MOL010850 itcm_i_1269 1270 vinyl methacrylate 4245-37-8 77921 CC(=C)C(=O)OC=C CC(=C)C(=O)OC=C 0 SMIT09517 MOL008198 itcm_i_1270 1271 chiratenol 132865-97-5 14831162 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5[C@@]4(CCC(C5)(C)C)C)C)C)(C)C)O CC1(CCC2(C3CCC4C5(CCC(C(C5CCC4(C3(CC=C2C1)C)C)(C)C)O)C)C)C 0 SMIT05271 MOL003141 itcm_i_1271 1272 3,4,8,9,10-pentahydroxybenzo[c]chromen-6-one 91485-02-8 18504424 C1=CC(=C(C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O C1=CC(=C(C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O 3 SMIT13522 MOL012791 itcm_i_1272 1273 nodakenitin 495-32-9 26305 CHEMBL1464240 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 SMIT19390 TCMID_I_31714 itcm_i_1273 1274 (3r,5r,8r,9r,10r,12r,13r,14r,17s)-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,12-diol 6892-79-1 3800204 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C 0 SMIT07108 MOL005332 itcm_i_1274 1275 7-hexadecyne 74685-28-2 549042 CCCCCCCCC#CCCCCCC CCCCCCCCC#CCCCCCC 0 SMIT05995 MOL004006 itcm_i_1275 1276 nerolidol-3-o-Α-l-rhamnopyranosyl-(1?)-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyrano-side 101624000 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(C)(CC/C=C(/C)\CCC=C(C)C)C=C)O)O)O)C)O)O)O 0 SMIT16843 TCMID_I_15493 itcm_i_1276 1277 licorice-saponin h2_qt CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT06740 MOL004895 itcm_i_1277 1278 3-benzoylsiaresinolic acid CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@@H](OC(=O)c1ccccc1)C(C)(C)C2CCC34C)[C@@H]5C6O 1 SMIT12987 MOL012195 itcm_i_1278 1279 paryriogenin h C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09357 MOL008019 itcm_i_1279 1280 acoramone 2020-90-8 3083746 CHEMBL481233 CC(=O)CC1=CC(=C(C=C1OC)OC)OC CC(=O)CC1=CC(=C(C=C1OC)OC)OC 1 SMIT05600 TCMID_I_561 MOL003544 itcm_i_1280 1281 astin a CC[C@H]3NC(=O)[C@@H]1[C@H](Cl)[C@@H](Cl)CN1C(=O)[C@@H]([C@@H](C)O)NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC3=O 1 SMIT11504 cf_6247 TCMID_I_1929 MOL010453 itcm_i_1281 1282 muscopyridine 501-08-6 193306 C[C@@H]1CCCCCCCCC2=NC(=CC=C2)C1 CC1CCCCCCCCC2=NC(=CC=C2)C1 1 SMIT19569 TCMID_I_15122 itcm_i_1282 1283 methyl ursolate 32208-45-0 636516 CHEMBL260673 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC 0 SMIT16745 TCMID_I_14795 itcm_i_1283 1284 obtusifoliol 16910-32-0 65252 CHEMBL481434 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C 0 SMIT10772 TCMID_I_15892 MOL009681 itcm_i_1284 1285 di-tetrahydropal-matrine SMIT01758 TCMID_I_23455 itcm_i_1285 1286 houpulin i C=CCc4ccc(O)c(c1cc(CC=C)cc2c1O[C@@H]3C2[C@@H](C(C)C)CC[C@@]3(C)O)c4 2 cf_7172 itcm_i_1286 1287 3-acetyldeoxynivalenol 50722-38-8 5458510 CHEMBL468652 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO 0 SMIT11837 MOL010863 itcm_i_1287 1288 1-propenylallylthiosulfinate C=CCS(=O)S/C=C/C 0 SMIT17324 cf_1737 TCMID_I_17905 itcm_i_1288 1289 perillen 539-52-6 68316 CC(=CCCC1=COC=C1)C CC(=CCCC1=COC=C1)C 1 SMIT06238 TCMID_I_40264 MOL004294 itcm_i_1289 1290 5-nonadecylresorcinol-3-o-methyl ether 15071190 CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O 1 SMIT08853 MOL007409 itcm_i_1290 1291 ostreasterol 474-63-5 92113 CHEMBL477971 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT07195 MOL005439 itcm_i_1291 1292 cyanidin-3-rutinoside 65941-77-7 14034151 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] 3 SMIT00923 TCMID_I_23689 MOL012363 itcm_i_1292 1293 lauric anhydride 645-66-9 69527 CHEMBL420797 CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC 0 SMIT06936 TCMID_I_33529 MOL005135 itcm_i_1293 1294 Α-spinasteryl glucoside 1745-36-4 12960505 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT06583 MOL004719 itcm_i_1294 1295 isolicoflavonol 94805-83-1 5318585 CHEMBL457679 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 3 SMIT06780 TCMID_I_11487 MOL004949 itcm_i_1295 1296 qt_safflower-yellow-b O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT04916 MOL002726 itcm_i_1296 1297 silicon* SMIT19594 itcm_i_1297 1298 1β, 2β, 3β, 4β, 5β, 7α-hexahydroxy-spirost -25( 27)-ene-6-one C=C1CC[C@@]6(OC1)OC5CC4C3[C@H](O)C(=O)[C@]2(O)[C@@H](O)C(O)[C@@H](O)[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C 0 cf_6944 itcm_i_1298 1299 3β,23-dihydroxy-lup-20(29)-ene-28-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranoside C=C(C)[C@@H]6CC[C@]7(OC2O[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]5(C)[C@H](CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@]45C)[C@H]67 0 cf_559 itcm_i_1299 1300 8-c-arabinopyranosyl-6-c-glucopyranosyl-5,7-dihydroxyflavone O=c4cc(c1ccccc1)oc5c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT14346 cf_3146 TCMID_I_1569 itcm_i_1300 1301 polyspirostanol poe 85473462 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT17286 TCMID_I_17667 itcm_i_1301 1302 methyl-14-methylhexadecanoate 2490-49-5 520159 CCC(C)CCCCCCCCCCCCC(=O)OC CCC(C)CCCCCCCCCCCCC(=O)OC 0 SMIT14028 MOL013373 itcm_i_1302 1303 cimioifugamid i SMIT02176 TCMID_I_24541 itcm_i_1303 1304 maaliol 527-90-2 10944069 C[C@@]12CCC[C@]([C@H]1[C@H]3[C@H](C3(C)C)CC2)(C)O CC1(C2C1C3C(CCCC3(C)O)(CC2)C)C 0 SMIT10759 MOL009663 itcm_i_1304 1305 endo-fenchol 512-13-0 439711 C[C@]12CC[C@H](C1)C([C@H]2O)(C)C CC1(C2CCC(C2)(C1O)C)C 0 SMIT04328 MOL002004 itcm_i_1305 1306 medilla 90-33-5 5280567 CHEMBL12208 CC1=CC(=O)OC2=C1C=CC(=C2)O CC1=CC(=O)OC2=C1C=CC(=C2)O 2 SMIT03677 MOL001228 itcm_i_1306 1307 evobioside_qt 79435-42-0 157517 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT05912 MOL003910 itcm_i_1307 1308 kaempferol 3-o-beta-d-glucuronic acid C1(=CC2=C(C(=C1)O)C(=O)C(=C(O2)C1=CC=C(C=C1)O)O[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)C(=O)O)O SMIT11237 MOL010167 itcm_i_1308 1309 3,5,3'-trihydroxy-6,7,4'-trimethoxyflavone 99499-83-9 5322091 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O)OC 3 SMIT19521 TCMID_I_32135 itcm_i_1309 1310 ombuoside 10100634 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O 3 SMIT11074 TCMID_I_16083 MOL009995|MOL012262 itcm_i_1310 1311 pterorepine SMIT01779 TCMID_I_23505 itcm_i_1311 1312 6'-malonylginsenoside rd1_qt1 O=c2[nH]c1ccccc1c2=c4[nH]c3cc(O)ccc3c4=O 2 SMIT07081 MOL005301 itcm_i_1312 1313 heteroclitin d 140369-76-2 10367978 CHEMBL485478 C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C 1 SMIT10368 TCMID_I_9462 MOL009204 itcm_i_1313 1314 pseudolaric acid b 82508-31-4 71307573 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O 0 SMIT10111 MOL008900 itcm_i_1314 1315 2,3-butanediol TCMID_I_23614 itcm_i_1315 1316 1Β,2Β,5Α,11-tetraacetoxy-8Α-benzoyl-4Α-hydrox-y-7Β-nicotinoyl-dihydroagarofuran SMIT17881 TCMID_I_21007 itcm_i_1316 1317 f. japonica blume SMIT18449 TCMID_I_23843 itcm_i_1317 1318 dimethyl naphthalene 11304 CHEMBL362076 CC1=CC=C(C2=CC=CC=C12)C 2 SMIT18579 TCMID_I_24299 itcm_i_1318 1319 5,6,7,3'-tetrahydroxy-4'-methoxyisoflavone 10543410 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)O)O)O 3 SMIT17910 TCMID_I_21113 itcm_i_1319 1320 p-hydroxyphenethyl trans-ferulate 84873-15-4 637308 CHEMBL481245 COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O 2 SMIT12798 MOL011977 itcm_i_1320 1321 2,3-hhdp-d-glucopyranose C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT10302 TCMID_I_27491 MOL009128 itcm_i_1321 1322 wilfordside 5315308 CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT05369 TCMID_I_22663 MOL003264 itcm_i_1322 1323 quercetin-3-o-(2',6'-digalloyl)-Β-d-glucoside O=C2OCC7O[C@H](Oc5c(c1ccc(O)c(O)c1)oc4cc(O)c(Oc3cc2cc(O)c3O)c(O)c4c5=O)C(OC(=O)c6cc(O)c(O)c(O)c6)C(O)[C@@H]7O 5 SMIT13514 MOL012783 itcm_i_1323 1324 silychristin 33889-69-9 441764 COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O 3 cf_5118 TCMID_I_19881 MOL007452 itcm_i_1324 1325 picfeltarraegenin v CC(C)(O)/C5=C/C(=O)[C@](C)([C@H]3[C@H](O)C[C@@]4(C)[C@@H]2C(=O)/C=C/1[C@@H](CC[C@@H](O)C1(C)C)[C@]2(C)C(=O)C[C@]34C)O5 0 cf_3705 TCMID_I_17278 itcm_i_1325 1326 gancaonin d 124596-88-9 5317481 C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)O)/CO CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)O)CO 3 SMIT06708 TCMID_I_8136 MOL004861 itcm_i_1326 1327 bisflavanols 101942668 C1C(C(OC2=C1C=CC(=C2)O)C3=C(C(=C(C=C3C4=CC(=C(C(=C4C5C(CC6=C(O5)C(=C(C=C6O)O)O)O)O)O)O)O)O)O)O 4 SMIT02061 TCMID_I_24255 itcm_i_1327 1328 Α-amirone C=C5CC[C@]4(C)[C@H]3C/C=C\2[C@H]1[C@@H](C)[C@H](C)CC[C@@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4C5(C)C 0 SMIT03571 MOL001096 itcm_i_1328 1329 yinyanghuo b 174286-24-9 5315394 CHEMBL457168 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C 3 SMIT06311 cf_5959 TCMID_I_22893 MOL004383 itcm_i_1329 1330 19 alpha-hydroxy-3-acetyle-ursolic acid 21146079 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT02295 TCMID_I_24801 itcm_i_1330 1331 gancaonin u 134958-56-8 480818 CHEMBL1535695 CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C 2 SMIT06720 MOL004873 itcm_i_1331 1332 acacigenin b 71545-18-1 101316870 C/C=C\1/CC(OC1)/C=C(\C)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O CC=C1CC(OC1)C=C(C)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)O)C)C(=O)O 0 cf_2728 TCMID_I_60 itcm_i_1332 1333 3Α,16Α,21Β,22Α,28-pentahydroxyolean-12-ene-28-o-Β-d-xylopyranoside_qt CC6(C)C[C@H]5/C3=C/C[C@H]2[C@]1(C)CC[C@@H](O)C(C)(C)C1CCC24CC34C[C@@H](O)C5(CO)[C@@H](O)[C@@H]6O 0 SMIT12575 MOL011706 itcm_i_1333 1334 2-n-heneicosyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 cf_3573 itcm_i_1334 1335 2Α,3Β-dihydroxylup-20(29)-en-28-oic acid C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09882 MOL008627 itcm_i_1335 1336 stock1n-66370 C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11447 MOL010394 itcm_i_1336 1337 (-)-isomenthone 18309-28-9 6432469 C[C@H]1CC[C@H](C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT04630 MOL002375 itcm_i_1337 1338 isobutyrophenone 611-70-1 69144 CHEMBL3187314 CC(C)C(=O)C1=CC=CC=C1 CC(C)C(=O)C1=CC=CC=C1 1 SMIT04436 MOL002134 itcm_i_1338 1339 cudranin 4721/7/7 5281717 CHEMBL43065 C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O 2 SMIT13424 TCMID_I_4336 MOL012688 itcm_i_1339 1340 (+)-7,11-dehydromatrine,(leontalbinine) 16665-57-9 O=C1CCC/C2=C/3CCC[N@]4CCC[C@@H](CN12)C34 0 SMIT08166 TCMID_I_28122 MOL006562 itcm_i_1340 1341 penduletin 569-80-2 5320462 CHEMBL165509 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC 3 SMIT08857 TCMID_I_16789 MOL007416 itcm_i_1341 1342 α-l-butylsorbopyranoside CCCCOCC1(CO)OCC(O)C(O)C1O 0 cf_6752 itcm_i_1342 1343 furosin 10416810 CHEMBL447361 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=O)C(C5([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C(C5(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O 2 SMIT06881 TCMID_I_8029 MOL005067|MOL006787 itcm_i_1343 1344 aconitan a, b, c, d SMIT18341 TCMID_I_23355 itcm_i_1344 1345 methoxyacetic acid,2-tridecyl ester C[C@@H](OC(COC)=O)CCCCCCCCCCC 0 SMIT12502 MOL011631 itcm_i_1345 1346 neoglucobrassicin_qt 5187-84-8 9576416 CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT04153 MOL001796|MOL011113 itcm_i_1346 1347 (2s,3r,3ar,7r,7as)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one 116424-69-2 442838 C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 1 SMIT12930 MOL012130 itcm_i_1347 1348 3,3'-bis-(3,4-dihydro-4-hydroxy-6-methoxy)-2h-1-benzopyran 197575-07-8 [H][C@@]4([C@@]2([H])COc1ccc(OC)cc1[C@H]2O)COc3ccc(OC)cc3[C@@H]4O 2 SMIT10525 MOL009386 itcm_i_1348 1349 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-5h-furan-2-one 27215-14-1 9848024 CHEMBL480853 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O 0 SMIT09551 MOL008235 itcm_i_1349 1350 methylallyl disulphide 2179-58-0 62434 CSSCC=C CSSCC=C 0 SMIT09036 MOL007643 itcm_i_1350 1351 3',5-dihydroxy-4'-methoxyflavone 7-o-Α- rhamnosesyl(1.6)-Β-d-glucoside C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09013 MOL007611 itcm_i_1351 1352 loliolide 1493515 100332 CHEMBL227113 C[C@@]12C[C@H](CC(C1=CC(=O)O2)(C)C)O CC1(CC(CC2(C1=CC(=O)O2)C)O)C 0 SMIT03905 TCMID_I_29317 MOL001500 itcm_i_1352 1353 5alpha,8alpha-epidioxy-(22e,24r)-ergosta-6,22-dien-3beta-ol CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25/C=C\[C@]34OO5 0 SMIT03322 TCMID_I_28591 MOL000801 itcm_i_1353 1354 neohesperidin_qt 13241-33-3 442439 CHEMBL506398 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 2 SMIT04155 MOL001798 itcm_i_1354 1355 5,25-stigmastadien-3beta-ol-beta-d-glucoside 6326091 CCC(CCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C 0 cf_6631 TCMID_I_25253 itcm_i_1355 1356 (-)-bontl ferulate 98642978 C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC 1 SMIT19109 TCMID_I_30673 itcm_i_1356 1357 isogomphreninii O=C(O)/C\5=N/[C@H](C(=O)O)C/C(/C=C/N4c3cc(O[C@H]2O[C@@H](COC(=O)/C=C/c1ccc(O)cc1)[C@H](O)[C@@H](O)[C@@H]2O)c(O)cc3C[C@@H]4C(=O)O)=C5 2 SMIT03923 MOL001519 itcm_i_1357 1358 ethylcinnamate 103-36-6 637758 CHEMBL318196 CCOC(=O)/C=C/C1=CC=CC=C1 CCOC(=O)C=CC1=CC=CC=C1 1 SMIT05009 TCMID_I_7429 MOL002834 itcm_i_1358 1359 1Β-hydroxy-alantolactone 71573444 CHEMBL4082171 C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O 0 SMIT15803 TCMID_I_9769 itcm_i_1359 1360 atratoglaucoside b_qt C[C@@]35OC[C@H]4OC(=O)C2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2C/C=C(C(=O)O3)\[C@H]45 0 SMIT08413 MOL006873 itcm_i_1360 1361 britanin 33627-28-0 286761 CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 0 SMIT06070 TCMID_I_2615 MOL004094 itcm_i_1361 1362 c10230 60976-49-0 3001497 CHEMBL506069 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O 4 SMIT04726 MOL002505 itcm_i_1362 1363 alpha-spinasteryl-Β-d-glucoside 12960505 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT18641 TCMID_I_24524 itcm_i_1363 1364 celosin a CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT08284 MOL006715 itcm_i_1364 1365 methyl 4,6-di-o-galloyl-beta-d-glucopyranoside 73157785 COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 SMIT07559 TCMID_I_31585 MOL005862 itcm_i_1365 1366 esculentoside g_qt [H][C@]1([C@@H](CCC(=C)C(C)C)C(=O)O)CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC4 0 SMIT05826 MOL003809 itcm_i_1366 1367 nodakenin TCMID_I_15638 MOL004792 itcm_i_1367 1368 huzhangoside b 94795-70-7 49799269 CHEMBL1171450 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O 0 SMIT03291 TCMID_I_9692 MOL000761 itcm_i_1368 1369 (1'r,3s,4a's,5a's,10a'r)-1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylic acid C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09766 MOL008481 itcm_i_1369 1370 (r)-amygdalin itcm_i_1370 1371 allantoin TCMID_I_917 itcm_i_1371 1372 ga87 131752584 CC12C(C=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O CC12C(C=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O 0 SMIT03799 TCMID_I_26376 MOL001361 itcm_i_1372 1373 4-dodecene 7206-27-1 519765 CCCCCCCC=CCCC CCCCCCCC=CCCC 0 SMIT10797 MOL009707 itcm_i_1373 1374 soya-cerebroside ii_qt CC=[C+](C)(C/C=C\[C@H](C)O)CC1NC(=O)C(CC)[NH2+]C1=O 0 SMIT08497 MOL006966 itcm_i_1374 1375 d1-demethyl coclaurin SMIT18363 TCMID_I_23439 itcm_i_1375 1376 2Α,19Α-dihydroxy-3-oxo-urs-12-en-28-oic acid CC5CCC4(C(=O)O)CCC3(C)/C(=C\C[C@@H]2C1(C)CC(O)C(=O)C(C)(C)[C@H]1CCC23C)C4C5(C)O 0 SMIT13301 MOL012557 itcm_i_1376 1377 (e)-dodec-2-ene 68991-52-6 5352911 CCCCCCCCC/C=C/C CCCCCCCCCC=CC 0 SMIT06774 MOL004942 itcm_i_1377 1378 furanodienone 24268-41-5 6506548 C/C/1=C\C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C 1 SMIT06224 TCMID_I_8014 MOL004278 itcm_i_1378 1379 27-o-(3-hydroxy-3-methylglutaroyl)-isonarthogenin-3-o-Α-l-rhamnopyranosyl-(1?)-o-[Β-d-glucopyranosyl-(1?)]-Β-d-glucopyranosid CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10591 MOL009466 itcm_i_1379 1380 cyclic peptide 5458539 C(C1C(=O)NC(C(=O)N1)CO/C(=C\[N+]#N)/[O-])O/C(=C/[N+]#N)/[O-] 0 SMIT02363 TCMID_I_24966 itcm_i_1380 1381 hyperoside TCMID_I_23275 itcm_i_1381 1382 3-(2-pentenyl)-1,2,4-cyclopentanetrione 54644-27-8 5374713 CC/C=C/CC1C(=O)CC(=O)C1=O CCC=CCC1C(=O)CC(=O)C1=O 0 SMIT12438 MOL011558 itcm_i_1382 1383 und 1120-21-4 14257 CHEMBL132474 CCCCCCCCCCC CCCCCCCCCCC 0 SMIT04632 MOL002378 itcm_i_1383 1384 amarogentin 115149 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O 2 SMIT05270 TCMID_I_1017 MOL003140 itcm_i_1384 1385 apigenin-6-c-Β-d-xylopyranosyl-8-c-Α-l-arabi-nopyranoside SMIT14337 TCMID_I_1501 itcm_i_1385 1386 segetoside g CCCCOC(=O)[C@H]%11O[C@@H](O[C@H]9CC[C@]8(C)[C@H]7C/C=C\6[C@H]1CC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]3O[C@@H]5O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5O)CC[C@@]6(C)[C@]7(C)CC[C@H]8[C@]9(C)C=O)[C@H](O[C@@H]%10C[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H]%11O 0 SMIT17648 cf_5277 TCMID_I_19649 itcm_i_1386 1387 pedunculoside_qt [C@@H]1(CC[C@]2([C@@H]([C@@]1(CO)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CC[C@@H](C)[C@](C)([C@H]4C3=CC[C@H]21)O)C)O SMIT08722 MOL007252 itcm_i_1387 1388 2-diazo-2,3-dihydro-3-methyl-1h-inden-1-one 54789-38-7 575466 CC1C2=CC=CC=C2C(=O)C1=[N+]=[N-] CC1C2=CC=CC=C2C(=O)C1=[N+]=[N-] 1 SMIT03961 MOL001568 itcm_i_1388 1389 thujyalcohol 513-23-5 10550 CC1C2CC2(CC1O)C(C)C CC1C2CC2(CC1O)C(C)C 0 SMIT10189 TCMID_I_32067 MOL008991 itcm_i_1389 1390 3,9-dodecadiyne 61827-89-2 143841 CCC#CCCCCC#CCC CCC#CCCCCC#CCC 0 SMIT09488 MOL008167 itcm_i_1390 1391 quercetin-3-l-arabinon-7-d-glucoside_qt C[C@@H]%13O[C@@H](O[C@@H]%12[C@H](O)[C@@H](O)[C@H](OC[C@H]%11O[C@H](OC(=O)[C@]1%10CCC(C)(C)C[C@H]1/C9=C/CC8[C@]7(C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O[C@H]6O[C@H](C)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O[C@H]4O[C@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]5O)[C@H]6O)C(C)(C)[C@H]7CC[C@]8(C)[C@@]9(C)CC%10)[C@H](O)[C@@H](O)[C@@H]%11O)O[C@H]%12CO)[C@@H](O)[C@@H](O)[C@@H]%13O 0 SMIT06080 MOL004106 itcm_i_1391 1392 ethylheptenone 24199-46-0 91135 CCC(=CCCC(=O)C)C CCC(=CCCC(=O)C)C 0 SMIT12453 MOL011574 itcm_i_1392 1393 daturameteline b CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CCC5[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12385 MOL011500 itcm_i_1393 1394 1,2-dihydrotanshiquinone 77769-21-2 105119 CHEMBL1813349 CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C 2 SMIT15093 TCMID_I_5722 itcm_i_1394 1395 tropane-3Α 20399-49-9 CN1C2CC(O)CC1C(O)C2 0 SMIT12414 MOL011533 itcm_i_1395 1396 corchoroside a 508-76-9 12303930 C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O 0 SMIT05067 TCMID_I_4036 MOL002906 itcm_i_1396 1397 patchoulicalcohol 5986-55-0 10955174 CHEMBL4588682 C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O 0 SMIT17115 TCMID_I_16699 itcm_i_1397 1398 furanogermacra-1e,10(15)-dien-6-one C=C2/C=C\C[C@H](C)CC(=O)c1c(C)coc1C2 1 SMIT03463 TCMID_I_30141 MOL000977 itcm_i_1398 1399 (3s)-3-methylhexan-1-ol 13231-81-7 25793 CCCC(C)CCO CCCC(C)CCO 0 SMIT07344 MOL005615 itcm_i_1399 1400 vitamin e-beta CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11339 MOL010280 itcm_i_1400 1401 (4r)-4-hydroxyisophytol C=C[C@](C)(O)C(O)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 0 SMIT15865 cf_2288 TCMID_I_10252 itcm_i_1401 1402 precyasterone 27335-85-9 102004875 C[C@H]1[C@H](C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)[C@@H](C)O CC1C(CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C(C)O 0 SMIT13069 TCMID_I_17764 MOL012296 itcm_i_1402 1403 nuezhenide_qt1 CCCCCCCCC/C=C/c2ccc1OCOc1c2 1 SMIT06984 MOL005189 itcm_i_1403 1404 docosanoic acid 112-85-6 8215 CHEMBL1173474 CCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT02540 TCMID_I_6536 itcm_i_1404 1405 protease 123985 CHEMBL374508 CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O 0 SMIT18555 TCMID_I_24226 itcm_i_1405 1406 vitetrifolin g 10892069 CHEMBL2436604 C[C@@H]1[C@H](C=C2C(=CCCC2(C)C)[C@]1(C)CCC(C)(C=C)O)O CC1C(C=C2C(=CCCC2(C)C)C1(C)CCC(C)(C=C)O)O 0 SMIT00833 cf_4151 TCMID_I_22558 MOL011933 itcm_i_1406 1407 gypenoside ?52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT08316 MOL006748 itcm_i_1407 1408 diosbulbin h 67567-13-9 131752051 CCCCOC(=O)C1CC(CC2C1C(=O)CC3C2(CC(OC3=O)C4=COC=C4)C)O CCCCOC(=O)C1CC(CC2C1C(=O)CC3C2(CC(OC3=O)C4=COC=C4)C)O 1 SMIT10878 MOL009794 itcm_i_1408 1409 chrysoeriol,7-rutinoside COc5cc(c4cc(=O)c3c(O)cc(OC2O[C@H](COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)cc3o4)ccc5O 3 SMIT12793 TCMID_I_27969 MOL011967 itcm_i_1409 1410 l-phellandrene SMIT02222 TCMID_I_24638 itcm_i_1410 1411 rugosicacid a 14543564 CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C(=O)O)O)C 0 SMIT17509 TCMID_I_19035 itcm_i_1411 1412 acon1_001697 487-41-2 21722915 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2 SMIT05401 MOL003306 itcm_i_1412 1413 1,5-diethyl-2,3-dimethylcyclohexylamine CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10621 MOL009497 itcm_i_1413 1414 moracetin 5319886 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O 3 SMIT13447 TCMID_I_14945 MOL012713 itcm_i_1414 1415 2,6-dihydroxybenzoicacid 9338 CHEMBL454808 C1=CC(=C(C(=C1)O)C(=O)O)O 1 SMIT15099 TCMID_I_5761 itcm_i_1415 1416 3-methylquercetin COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT08748 TCMID_I_28668 MOL007280 itcm_i_1416 1417 ginketin SMIT19210 TCMID_I_31033 itcm_i_1417 1418 3-oxo-olean-12-en-28-oicacid 57028404 C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O 0 SMIT17051 TCMID_I_16391 itcm_i_1418 1419 apigenin-6-c-α-l-arabinopyranosyl-8-c-β-d-xylopyranoside O=c4cc(c1ccc(O)cc1)oc5c(C2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 cf_6232 TCMID_I_1481 itcm_i_1419 1420 fum 6915-18-0 444972 CHEMBL503160 C(=C/C(=O)O)\C(=O)O C(=CC(=O)O)C(=O)O 0 SMIT03160 MOL000602 itcm_i_1420 1421 yaxanzioolide d SMIT02192 TCMID_I_24580 itcm_i_1421 1422 diosbulbin c 20086-07-1 91895309 C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)O)O)OC3=O)C5=COC=C5 CC12CC(OC13CC(C4C2CC(CC4C(=O)O)O)OC3=O)C5=COC=C5 1 SMIT10873 TCMID_I_6435 MOL009789 itcm_i_1422 1423 (2r)-3-oxo-2-phenylbutanenitrile 4468-48-8 20547 CC(=O)C(C#N)C1=CC=CC=C1 CC(=O)C(C#N)C1=CC=CC=C1 1 SMIT09099 MOL007720 itcm_i_1423 1424 24-ethylsterols SMIT18559 TCMID_I_24242 itcm_i_1424 1425 ginsenoside- rh1 63223-86-9 12855920 CHEMBL466844 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C 0 SMIT12315 MOL011407 itcm_i_1425 1426 beta-citronellol 106-22-9 8842 CHEMBL395827 CC(CCC=C(C)C)CCO CC(CCC=C(C)C)CCO 0 SMIT02906 MOL000267 itcm_i_1426 1427 3-thiotolene 616-44-4 12024 CC1=CSC=C1 CC1=CSC=C1 1 SMIT11665 MOL010652 itcm_i_1427 1428 ligupurpuroside b_qt O=C(/C=C/c1ccc(O)cc1)O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)cc2)OC3CO 2 SMIT08155 MOL006551 itcm_i_1428 1429 daechualkaloid a 80933-73-9 13875298 C1CC2N(C1)C3=C(CCC3=O)CO2 C1CC2N(C1)C3=C(CCC3=O)CO2 0 SMIT13667 TCMID_I_26052 MOL012952 itcm_i_1429 1430 azecin 1 C=C4[C@@H]7C[C@@H](OC(C)=O)[C@@]5(C)[C@H](c1ccoc1)OC(=O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@]45O[C@H]6C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@]67C 1 cf_3658 TCMID_I_2054 itcm_i_1430 1431 2,3',4,4',6-pentahydroxybenzophenone 519-34-6 68213 CHEMBL506731 C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O 2 SMIT19589 itcm_i_1431 1432 cis-lamiophlomiside a 100983068 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C\C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 cf_2161 TCMID_I_12458 itcm_i_1432 1433 digallate 536-08-3 54711004 C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O 2 SMIT03133 MOL000569 itcm_i_1433 1434 smiglaside d COc5cc(/C=C/C(=O)OC[C@H]4O[C@@](COC(=O)/C=C/c1ccc(O)cc1)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]2OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]4O)ccc5O 3 SMIT13818 cf_5234 TCMID_I_20007 MOL013123 itcm_i_1434 1435 columbianadin TCMID_I_3935 itcm_i_1435 1436 melanin TCMID_I_13652 MOL013053 itcm_i_1436 1437 3-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester SMIT18932 TCMID_I_25685 itcm_i_1437 1438 myricetin-3-o-glucopyranoside_qt C1(=C(C(=O)C2=C(O)C=C(O)[CH]C2=[O]1)O)C1=CC(=C(C(=C1)O)O)O SMIT08702 MOL007225 itcm_i_1438 1439 sessilifoliamide e 102153649 CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@@H]3C[C@H](N(C3=O)CCCCC1=O)[C@@H]4C[C@@H](C(=O)O4)C CCC1C2C(C(C(=O)O2)C)C3CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C 0 SMIT10547 MOL009416 itcm_i_1439 1440 diosgenin -3-o-β-d-glucopyranosyl (1->4) -α-l-rhamnopyranosyl (1->4)-β-d-glucopyranosyl (1->4)-β-d-glucopyranoside C[C@@H]1CC[C@@]%11(OC1)O[C@H]%10C[C@H]9[C@@H]8C/C=C\7C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H]3O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O)CC[C@]7(C)[C@H]8CC[C@]9(C)[C@H]%10[C@@H]%11C 0 cf_2952 itcm_i_1440 1441 isopaeonol 493-33-4 529402 CHEMBL3039008 CC(=O)C1=C(C=C(C=C1)O)OC CC(=O)C1=C(C=C(C=C1)O)OC 1 SMIT16055 TCMID_I_11577 itcm_i_1441 1442 przewalskin c 11566132 CC(C)C1=C(C(=C2CC3=CCCC([C@@H]3C[C@@H](C2=C1)OC)(C)C)O)O CC(C)C1=C(C(=C2CC3=CCCC(C3CC(C2=C1)OC)(C)C)O)O 1 SMIT08575 TCMID_I_17995 MOL007065 itcm_i_1442 1443 7-demethyl-6-methoxy-5,6-dihydrochelerythrine 126234-22-8 [H][C@@]25c1ccc(OC)c(OC)c1CN(C)[C@]2([H])c4cc3OCOc3cc4[C@@H](O)[C@@H]5O 2 SMIT06894 MOL005084 itcm_i_1443 1444 soyasaponin C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10802 TCMID_I_25268 MOL009713 itcm_i_1444 1445 2-pyrol 616-45-5 12025 CHEMBL276849 C1CC(=O)NC1 C1CC(=O)NC1 0 SMIT08958 MOL007547 itcm_i_1445 1446 yadanzioside f_qt 95258-11-0 72955 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09414 MOL008086 itcm_i_1446 1447 triiodothyronine itcm_i_1447 1448 (1s,4as,8as)-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol 10966105 CC(C)C1=C[C@H]2[C@@](CCC[C@]2(C)O)(CC1)C 0 SMIT08959 MOL007548 itcm_i_1448 1449 ent-kauran-16Β,17-diol SMIT16185 TCMID_I_12165 itcm_i_1449 1450 (3r)-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]-3-methylpent-1-en-3-ol 596-85-0 3034394 CHEMBL4162501 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C 0 SMIT12750 MOL011909 itcm_i_1450 1451 ivangustin 14164-59-1 102004713 C[C@H]1[C@@H]2[C@H](CC3=C(CC[C@H](C13)O)C)C(=C)C(=O)O2 CC1C2C(CCC(=C2CC3C1OC(=O)C3=C)C)O 0 SMIT00552 TCMID_I_11792 MOL004086 itcm_i_1451 1452 liquiritin TCMID_I_12907 MOL004903 itcm_i_1452 1453 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 60-33-3 5480982 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT04351 MOL002035 itcm_i_1453 1454 dihydrorutaecarpine 59863-00-2 65752 CHEMBL85139 C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 4 SMIT00337 TCMID_I_24862 MOL003956 itcm_i_1454 1455 umckalin 43053-62-9 5316862 COC1=C(C(=CC2=C1C=CC(=O)O2)O)OC COC1=C(C(=CC2=C1C=CC(=O)O2)O)OC 2 SMIT08850 MOL007406 itcm_i_1455 1456 atratoside a 101244249 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O 1 SMIT01282 cf_575 TCMID_I_1993 itcm_i_1456 1457 (2r,4as,6s,8ar)-2,6-dimethyldecalin O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT05560 MOL003501 itcm_i_1457 1458 olealdehyde, dimethyl acetal 15677-71-1 5466600 CHEMBL486981 CCCCCCCC/C=C\CCCCCCCC(OC)OC CCCCCCCCC=CCCCCCCCC(OC)OC 0 SMIT10779 MOL009689 itcm_i_1458 1459 neobavachalcone 65621-10-5 5320052 COC1=CC(=C(C=C1C=O)C(=O)/C=C/C2=CC=C(C=C2)O)O COC1=CC(=C(C=C1C=O)C(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT07365 TCMID_I_15333 MOL005639 itcm_i_1459 1460 linolenate 463-40-1 5280934 CHEMBL8739 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O CCC=CCC=CCC=CCCCCCCCC(=O)O 0 SMIT07248 MOL005500 itcm_i_1460 1461 isogomphrenini O=C(O)/C\4=N/C(C(=O)O)C/C(/C=C/N3c2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)cc2CC3C(=O)O)=C4 1 SMIT03921 MOL001517 itcm_i_1461 1462 rubia akane ra-xiii CO/C\6=C/CC(C[C@H]4C(=O)N[C@@H](C)C(=O)N(C)[C@H]5Cc1ccc(cc1)Oc2cc(ccc2O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N4C)N(C)C5=O)/C=C6 2 cf_4532 itcm_i_1462 1463 inchi=1/c15h24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13h,5-6,8-9h2,1-4h 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT09569 MOL008256 itcm_i_1463 1464 trehalose(alpha:beta) 10871590 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O 0 SMIT19508 TCMID_I_32083 itcm_i_1464 1465 3-o-a-d-glucopyranosylplatycodigenin methyl ester_qt Cc3nc2C=c1[nH]c(=O)[nH]c(=O)c1=CCc2nc3C 2 SMIT07692 MOL006011 itcm_i_1465 1466 [(1s,2r,5s,6r)-6-methyl-2-methylol-norpinan-6-yl]methanol 21631096 C[C@]1([C@H]2CC[C@H]([C@@H]1C2)CO)CO 0 SMIT04799 MOL002586 itcm_i_1466 1467 asaricin 4276 CHEMBL481044 COC1=CC(=CC2=C1OCO2)CC=C 1 SMIT14387 TCMID_I_1832 itcm_i_1467 1468 ardisianoside i_qt 932018-35-4 [H][C@@]9(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC[C@]5(C)[C@]3([H])C[C@@](C)(CO)CC[C@]3(C(=O)O)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)C[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)C[C@H]9O 0 SMIT11992 MOL011035 itcm_i_1468 1469 14-deoxy-11-oxa-andrographolide 9975052 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O 0 SMIT02120 TCMID_I_24405 itcm_i_1469 1470 quercetin-3-o-arabinoside 12309865 C1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT19456 TCMID_I_31879 itcm_i_1470 1471 14,15-dimethyl-alpha-sitosterol CC1COC8(CC1O)OC7CC6C5C/C=C\4CC(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)CCC4(C)C5CCC6(C)C7C8C 0 SMIT11273 MOL010211 itcm_i_1471 1472 8,10-dihydroxy-9-isobutyryloxythymol C[C@@](C1=C(O)C=CC=C1)(CO)COC(C(C)C)=O 1 SMIT12583 MOL011714 itcm_i_1472 1473 dmr 18219591 CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N 0 SMIT04568 MOL002299 itcm_i_1473 1474 yadanziolide b 95258-13-2 11744055 CHEMBL1923105 CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)O)C)O CC1=CC(=O)C(C2(C1C(C3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)O)C)O 0 SMIT18243 cf_5753 TCMID_I_22842 itcm_i_1474 1475 quercetin-3-o-Β-d-galactoside 12304325 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)O)O 3 SMIT03483 MOL000999 itcm_i_1475 1476 (5s)-3,5-dimethylcyclohex-2-en-1-one 1123-09-7 14291 CC1CC(=CC(=O)C1)C CC1CC(=CC(=O)C1)C 0 SMIT12686 MOL011838 itcm_i_1476 1477 mulberrochromene 62596-29-6 5281671 CHEMBL464006 CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C 3 SMIT03265 TCMID_I_25464 MOL000727 itcm_i_1477 1478 arctignan e 155661-12-4 73425494 COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@@H]3[C@H](COC3=O)CC4=CC5=C(C(=C4)OC)O[C@@H]([C@H]5CO)C6=CC(=C(C=C6)O)OC COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3C(COC3=O)CC4=CC5=C(C(=C4)OC)OC(C5CO)C6=CC(=C(C=C6)O)OC 4 SMIT11840 MOL010866 itcm_i_1478 1479 polyorusterone,f CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]3CC[C@@]4(O)/C2=C/C(O)[C@@]1(O)C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]2CC[C@]34C 0 SMIT03324 TCMID_I_28521 MOL000805 itcm_i_1479 1480 3-methoxy-4-[(e)-3-phenylprop-2-enyl]pyrocatechol 101153-43-9 11777169 CHEMBL243672 COC1=C(C=CC(=C1O)O)C/C=C/C2=CC=CC=C2 2 SMIT05130 MOL002984 itcm_i_1480 1481 2-methoxyphenethylamine 2045-79-6 74896 CHEMBL100635 COC1=CC=CC=C1CCN COC1=CC=CC=C1CCN 1 SMIT10097 MOL008886 itcm_i_1481 1482 achyranthoside c butyl dimethyl ester_qt CCCCOC(=O)[C@H]6OC(O[C@H]5CCC4(C)C3C/C=C\2[C@@H]1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CC[C@H]4C5(C)C)C(O)C(O[C@@H](OCC(=O)OC)C(O)C(=O)OC)C6O 0 SMIT13236 MOL012487 itcm_i_1482 1483 licoisoflavone 66056-19-7 5281789 CHEMBL4061300 CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C 3 SMIT16283 TCMID_I_12772 MOL004883 itcm_i_1483 1484 methyl propyl carbonate 1333-41-1 10129937 CCCOC(=O)OC CCCOC(=O)OC 0 SMIT11623 MOL010602 itcm_i_1484 1485 3Β-[(o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribopyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid o-Α-l-rham-nopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranosyl ester SMIT17447 TCMID_I_18701 itcm_i_1485 1486 cistanoside i C[C@@H]3O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COC(=O)/C=C/c1ccc(O)cc1)[C@H]2O)[C@H](O)[C@H](O)[C@H]3O 1 SMIT14696 cf_4748 TCMID_I_3759 itcm_i_1486 1487 (4as,7r)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 17081-85-5 O=C\1\C=C/[C@]2(C(=C/1C)/C[C@H](\C(=C)C)CC2)C 0 SMIT10715 MOL009606 itcm_i_1487 1488 7,11-hexadecadienal 96883-54-4 5364460 CCCC/C=C/CC/C=C/CCCCCC=O CCCCC=CCCC=CCCCCCC=O 0 SMIT12535 MOL011664 itcm_i_1488 1489 geniposide_qt 24512-63-8 107848 CHEMBL462894 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT05732 MOL003702|MOL007665|MOL007833 itcm_i_1489 1490 3beta,20(r),5-alkenyl-stigmastol 7067828 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT10644 MOL009524 itcm_i_1490 1491 20(r)-dammaran-3Β,12Β,20,25-tetrol CC[C@]12CCC([C@](C)(O)CCCC(C)(C)O)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT08319 MOL006751 itcm_i_1491 1492 musk ambrette 83-66-9 6753 CHEMBL1373568 CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-] CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-] 1 SMIT05796 MOL003775 itcm_i_1492 1493 3-ethyloctane 5881-17-4 79985 CCCCCC(CC)CC CCCCCC(CC)CC 0 SMIT13311 MOL012567 itcm_i_1493 1494 d-cystine 349-46-2 6857538 C([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N C(C(C(=O)O)N)SSCC(C(=O)O)N 0 SMIT05954 MOL003955 itcm_i_1494 1495 Β-chamigrene 10719 CHEMBL495665 CCC1=CC2=C(C=CC2=C(C=C1)C)C 0 SMIT14625 TCMID_I_3466 itcm_i_1495 1496 malonyl-ginsenoside rb2_qt O[C@@H]1[C@@H]2[C@@]([C@]3([C@H]([C@@]4([C@@H](C([C@H](O)CC4)(C)C)CC3)C)C1)C)(CC[C@H]2[C@@](O)(CCC=C(C)C)C)C SMIT12327 MOL011423 itcm_i_1496 1497 decumbeside b 111466-44-5 CC15OC1CC4(O)/C=C\OC(OC2OC(CO)C(O)C(O)C2OC(=O)/C=C/c3ccc(O)cc3)C45 1 SMIT09132 MOL007755 itcm_i_1497 1498 2-hydroxy-4-methyl acetophenone SMIT18774 TCMID_I_25099 itcm_i_1498 1499 10-.beta.-d-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10h)-anthracenone-, 10(s)- 1415-73-2 12305761 CHEMBL2103763 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO 2 SMIT06864 MOL005046 itcm_i_1499 1500 10,10-dimethyl-2,6-dimethylene bicyclo[7.2.0]undecan-5beta-ol C[C@@H]1C(CC[C@H]2[C@H](CC2(C)C)C(CC1)=C)=C 0 SMIT13168 MOL012414 itcm_i_1500 1501 isoamyl octylate 2035-99-6 16255 CCCCCCCC(=O)OCCC(C)C CCCCCCCC(=O)OCCC(C)C 0 SMIT11320 MOL010260 itcm_i_1501 1502 ganoderic acid alpha 471001 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1(C(C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C)O 0 SMIT12111 MOL011180 itcm_i_1502 1503 urushiol iii 492-91-1 5281862 CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O 1 SMIT05456 TCMID_I_22258 MOL003374 itcm_i_1503 1504 ginsenoside-rh1_qt 63223-86-9 12855920 CHEMBL466844 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C 0 SMIT07063 MOL005280 itcm_i_1504 1505 diosbulbinoside f 66756-58-9 181842 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5 CC12CC(OC(=O)C1CC(=C3C2CC(CC3C(=O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5 1 SMIT10881 MOL009797 itcm_i_1505 1506 ganodericacid Δ 15427809 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT15485 TCMID_I_8177 itcm_i_1506 1507 1,3-heptadiene, 3-ethyl-2-methyl- 61142-35-6 5365718 CCC/C=C(\CC)/C(=C)C CCCC=C(CC)C(=C)C 0 SMIT12684 MOL011836 itcm_i_1507 1508 coriandrone b 139906-04-0 131752232 CC1CC2=CC(=C3CC(C(OC3=C2C(=O)O1)(C)C)O)OC CC1CC2=CC(=C3CC(C(OC3=C2C(=O)O1)(C)C)O)OC 1 SMIT12952 MOL012154 itcm_i_1508 1509 mct 452-86-8 9958 CHEMBL158766 CC1=CC(=C(C=C1)O)O CC1=CC(=C(C=C1)O)O 1 SMIT12357 MOL011471 itcm_i_1509 1510 alpha-stigmasta-7,22-dien-3-one 23455-44-9 21159864 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT01022 TCMID_I_31943 MOL008412 itcm_i_1510 1511 moracin e 5319888 CHEMBL3397311 CC1(C=CC2=C(C=C(C=C2O1)O)C3=CC4=C(O3)C=C(C=C4)O)C CC1(C=CC2=C(C=C(C=C2O1)O)C3=CC4=C(O3)C=C(C=C4)O)C 3 SMIT05869 TCMID_I_14949 MOL003859 itcm_i_1511 1512 13,2-hydroxy(13,2-r,s)pheophytin a 79733-01-0 CO[C@H]2C/C=C(C)\CCC1O/C=C(C)\C1C(=O)[C@@H](OC(C)O)[C@H](C)CC2 0 SMIT06590 MOL004730 itcm_i_1512 1513 methyl (1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate 64421-28-9 13892722 CHEMBL1081414 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT08634 MOL007147 itcm_i_1513 1514 ganoderic acid c6 105742-76-5 102004760 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12117 TCMID_I_27718 MOL011186 itcm_i_1514 1515 chebulin 502-30-7 72853 CHEMBL1649743 C1CC(C=C1)CCCCCCCCCCCCC(=O)O C1CC(C=C1)CCCCCCCCCCCCC(=O)O 0 SMIT01736 TCMID_I_23405 itcm_i_1515 1516 o-methyl acetophenone 60110176 CCCCC(CC)COC(=[OH+])CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-] 0 SMIT18896 TCMID_I_25529 itcm_i_1516 1517 quercetin tetramethyl(3',4',5,7) ether 1244-78-6 97142 CHEMBL74675 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC 3 SMIT09555 MOL008239 itcm_i_1517 1518 (2s)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one 20320-81-4 442149 CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT13797 MOL013100 itcm_i_1518 1519 3-cyclohexene-1-methanol 1679-51-2 15512 CHEMBL3188995 C1CC(CC=C1)CO C1CC(CC=C1)CO 0 SMIT05007 MOL002832 itcm_i_1519 1520 3-o-Β-d-glucopyranosyl oleanolic acid_qt CC6(C)CC5/C3=C/C[C@H]2C1(C)CCC(O)[C@](C)(CO)[C@H]1CCC24CC34CCC57CC(O)(C6)C7=O 0 SMIT13049 MOL012276 itcm_i_1520 1521 sophoradiol-22-o-acetate SMIT17752 TCMID_I_20068 itcm_i_1521 1522 clemaphenola 46173999 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)O)O 2 SMIT03281 MOL000751 itcm_i_1522 1523 zingerone glucoside 74937233 CC(=O)CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC CC(=O)CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC 1 SMIT10141 MOL008938 itcm_i_1523 1524 ziebeimine 130320-51-3 3083151 C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)C[C@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C CC1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)CC(C6C5(CCC(C6)O)C)O)C 0 SMIT06366 TCMID_I_22982 MOL004444 itcm_i_1524 1525 hydroferulic 1135-23-5 14340 CHEMBL387842 COC1=C(C=CC(=C1)CCC(=O)O)O COC1=C(C=CC(=C1)CCC(=O)O)O 1 SMIT09067 MOL007685 itcm_i_1525 1526 leosibiricin 86575-85-1 101944737 CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)C CC(=O)OC1(C(=O)C2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C)C 0 SMIT03862 TCMID_I_12659 MOL001438 itcm_i_1526 1527 1Β-furanoyl-2Β,3Α,7Α,8Β,11-pentaacetoxy-5Α-hydroxy-dihydroagarofuran 11331153 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)O)COC(=O)C)OC(=O)C4=COC=C4)OC(=O)C)OC(=O)C 1 SMIT15426 TCMID_I_8023 itcm_i_1527 1528 okinalin SMIT02349 TCMID_I_24925 itcm_i_1528 1529 3-o-cis-coumaroyl alphitolic acid SMIT19148 TCMID_I_30824 itcm_i_1529 1530 ethone 108055-42-1 31214 CHEMBL1476236 CCOC(OCC)OCC CCOC(OCC)OCC 0 SMIT04877 MOL002679 itcm_i_1530 1531 2-ethyl-cyclopropaneoctanoic acid CC[C@@H]1C[C@H]1CCCCCCCC(O)=O 0 SMIT13129 MOL012369 itcm_i_1531 1532 dodecanal 112-54-9 8194 CHEMBL2228373 CCCCCCCCCCCC=O CCCCCCCCCCCC=O 0 SMIT04027 TCMID_I_23837 MOL001644 itcm_i_1532 1533 1-hydroxy-3-methylol-9,10-anthraquinone 51995-90-5 171106 CHEMBL2229889 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)CO)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)CO)O 2 SMIT10624 MOL009502 itcm_i_1533 1534 (3s,4r)-2,5-dimethylhexane-3,4-diol 22607-11-0 552199 CC(C)C(C(C(C)C)O)O CC(C)C(C(C(C)C)O)O 0 SMIT07599 MOL005906 itcm_i_1534 1535 gypenoside xxxv 90058-54-1 C/C(C)=C\CCC(CO)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC4(C)C3CCC8C4(C)CCC7C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)CCC78C=O 0 SMIT11061 TCMID_I_9143 MOL009982 itcm_i_1535 1536 2,4-nonadienicacid SMIT16881 TCMID_I_15669 itcm_i_1536 1537 citromitin 12303287 COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC 2 SMIT18396 TCMID_I_23606 MOL005815 itcm_i_1537 1538 (2s)-2-methylthiirane 16606-54-5 21766881 C[C@H]1CS1 CC1CS1 0 SMIT11931 MOL010970 itcm_i_1538 1539 paniculide a 21764-32-9 11821485 CC(=CCCC1=C2[C@H](C[C@@]3([C@H]([C@H]2O)O3)C)OC1=O)C CC(=CCCC1=C2C(CC3(C(C2O)O3)C)OC1=O)C 0 SMIT17101 TCMID_I_16597 itcm_i_1539 1540 3,3',5',7-pentahydroflavanone O=C3c1c(O)cc(O)cc1OC(c2cc(O)cc(O)c2)C3O.[H2O].O=C3c1ccc(O)cc1O[C@H](c2cc(O)cc(O)c2)[C@H]3O cf_6470 itcm_i_1540 1541 bisaborosaol b1 101608760 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@@H]2CCC(=CC2)C(=O)OC 0 SMIT14479 TCMID_I_2418 itcm_i_1541 1542 1,5,5,8-tetramethyl-3,7-cycloundecadien-1-ol C/C1=C/CC(C)(C)/C=C\C[C@@](C)(O)CCC1 0 SMIT13166 MOL012412 itcm_i_1542 1543 14-octacosanol 138967-02-9 5320252 CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O 0 SMIT11997 TCMID_I_15924 MOL011040 itcm_i_1543 1544 nerolidol TCMID_I_23421 itcm_i_1544 1545 pirolatin_qt 23176-70-7 73802914 CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)O CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT03140 MOL000577 itcm_i_1545 1546 tupichinin a 102252208 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C 0 cf_6941 itcm_i_1546 1547 icaride a C1(=CC(=C(C=C1)O[C@@H](C)C(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC)CCCO SMIT19267 TCMID_I_31296 MOL003411 itcm_i_1547 1548 s-methyl mercapto-l-cysteine 129710602 CSC[C@@H](C(=O)O)NS CSCC(C(=O)O)NS 0 SMIT16671 TCMID_I_14574 itcm_i_1548 1549 luteolin-7-monoglucoside 5373/11/5 5280637 CHEMBL233929 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT00822 TCMID_I_24023 MOL011762 itcm_i_1549 1550 (2s)-6-methyl-2-[(2s,5r)-5-methyl-5-vinyl-2-tetrahydrofuranyl]hept-5-en-3-one 20482-11-5 88556 C[C@@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C CC(C1CCC(O1)(C)C=C)C(=O)CC=C(C)C 0 SMIT07452 MOL005733 itcm_i_1550 1551 5-methyltetralin 2809-64-5 17768 CC1=C2CCCCC2=CC=C1 CC1=C2CCCCC2=CC=C1 1 SMIT12507 MOL011636 itcm_i_1551 1552 ()-camphoric acid 560-09-8 219463 C[C@@]1(CC[C@H](C1(C)C)C(=O)O)C(=O)O CC1(C(CCC1(C)C(=O)O)C(=O)O)C 0 SMIT09596 MOL008286 itcm_i_1552 1553 kihadalactone b 374818 CC(=O)OC1CC2[C@@](C3[C@@]1(C4=CCC(C4(CC3)C)[C@@H]5CC(=O)OC5)C)(C(CC(=O)OC2(C)C)OC(=O)C)C CC(=O)OC1CC2C(OC(=O)CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(=O)OC5)C)C)OC(=O)C)(C)C 0 SMIT04861 MOL002658 itcm_i_1553 1554 3β-acetoxy-atractylon C=C2[C@@H](OC(C)=O)CC[C@]3(C)Cc1occ(C)c1C[C@@H]23 1 cf_1045 TCMID_I_125 itcm_i_1554 1555 glyasperin b 142488-54-8 480784 CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C 2 SMIT06658 TCMID_I_8796 MOL004808 itcm_i_1555 1556 2-[4-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile 45782873 CC1CC2=C(CC3C(O2)(CCC4(C3(C(=O)C=CC4(C)C)C)O)C)C(=O)O1 CC1CC2=C(CC3C(O2)(CCC4(C3(C(=O)C=CC4(C)C)C)O)C)C(=O)O1 0 SMIT12271 MOL011352 itcm_i_1556 1557 tremetone 4976-25-4 78673 CHEMBL463974 CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C 1 SMIT09606 TCMID_I_21491 MOL008298 itcm_i_1557 1558 (?-guaia-1(10),11-dien-15,2-olide 10082677 C[C@H]1C[C@@H]2C3=C(CC[C@H](C[C@@H]13)C(=C)C)C(=O)O2 0 SMIT15688 TCMID_I_9033 itcm_i_1558 1559 stearyl iodide 629-93-6 12402 CCCCCCCCCCCCCCCCCCI CCCCCCCCCCCCCCCCCCI 0 SMIT10720 MOL009611 itcm_i_1559 1560 phytic acid 83-86-3 890 CHEMBL1233511 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O 0 SMIT01186 cf_4918 TCMID_I_17242 MOL005453 itcm_i_1560 1561 geranyl formate 105-86-2 5282109 CHEMBL3182514 CC(=CCC/C(=C/COC=O)/C)C CC(=CCCC(=CCOC=O)C)C 0 SMIT07616 MOL005926 itcm_i_1561 1562 lpg 56-41-7 5950 CHEMBL279597 C[C@@H](C(=O)O)N CC(C(=O)O)N 0 SMIT02728 MOL000042 itcm_i_1562 1563 boc-d-trp-oh 5241-64-5 111050 CHEMBL65670 CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O 2 SMIT08799 MOL007345 itcm_i_1563 1564 10-hydroxyligstroside 35897-94-0 14756316 COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT00334 TCMID_I_10323 MOL005186 itcm_i_1564 1565 1h-cyclohepta(ghi)perylene-5,12-dione, 3-acetyl-6,11-dihydroxy-4,8,9,13-tetramethoxy-2-methyl- 123940-54-5 130074 CHEMBL1355889 CC1=C2C3=C(C4=C5C6=C3C(=C(C(=C(C6=CC(=C5C(=CC4=O)OC)OC)O)O)OC)C1)C(=O)C(=C2C(=O)C)OC CC1=C2C3=C(C4=C5C6=C3C(=C(C(=C(C6=CC(=C5C(=CC4=O)OC)OC)O)O)OC)C1)C(=O)C(=C2C(=O)C)OC 5 SMIT11394 MOL010338 itcm_i_1565 1566 gypenoside xxxii 90058-52-9 C/C(C)=C/CCC(O)(COC1OC(CO)C(O)C(O)C1O)C2CCC3(C)C2CCC6C3(C)CCC5C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11055 TCMID_I_31052 MOL009976 itcm_i_1566 1567 l-malic acid 2-0-gallate Cc1cc(O)c(O)c(O)c1C(=O)O[C@@H](CC(=O)O)C(=O)O 1 SMIT08355 MOL006792 itcm_i_1567 1568 (z)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide 16119508 C1=CC(=CC=C1CCNC(=O)/C=C\C2=CC(=C(C=C2)O)O)O 2 SMIT09836 MOL008568 itcm_i_1568 1569 isobutyrylmaeelotochromene 116964-16-0 189453 CHEMBL470674 CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O)C(=O)C)O 2 SMIT19276 TCMID_I_31332 itcm_i_1569 1570 daturameteline n C[C@H]6C5/C3=C/CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@]24C[C@@]34CCC5(C(=O)O)CCC6(C)C 0 SMIT12389 MOL011504 itcm_i_1570 1571 quercetin-3-o-Α-l-arabinopyranoside 22255-13-6 5481224 CHEMBL464507 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT13767 MOL013069 itcm_i_1571 1572 3-butenoic acid 625-38-7 32743 C=CCC(=O)O C=CCC(=O)O 0 SMIT09674 MOL008369 itcm_i_1572 1573 c10822 126-17-0 442985 CHEMBL518252 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1 0 SMIT08400 MOL006850 itcm_i_1573 1574 7-[[(1s,4as,6r,8ar)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]coumarin 511-33-1 7067262 CHEMBL1078138 C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C 2 SMIT13332 MOL012588 itcm_i_1574 1575 ophipogonin d_qt CCCCO[C@]1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O 0 SMIT07213 MOL005460 itcm_i_1575 1576 malonylginsenoside rc C/C=C(C)/C(=O)CO[C@H]3c1c(ccc2ccc(=O)[nH]c12)OC3[C@](C)(C)OC(C)=O 2 SMIT07134 TCMID_I_31483 MOL005361 itcm_i_1576 1577 gypenoside lxv 110261-94-4 [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(CO)CC[C@H](O)CC 0 SMIT10997 TCMID_I_9168 MOL009917 itcm_i_1577 1578 propanetriol-a-arabinofuranosyl(1?) OC[C@@H](O)CO[C@@H]2O[C@H](O)[C@@H]([C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O 0 SMIT04901 MOL002709 itcm_i_1578 1579 quercetin-3-o-glucuronide 22688-79-5 5274585 CHEMBL520546 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O 3 SMIT08700 TCMID_I_37281 MOL007223 itcm_i_1579 1580 Β-curcumene 5316213 CC1=CCC(=CC1)C(C)CCCC(=C)C 0 SMIT14835 TCMID_I_4390 itcm_i_1580 1581 physicion SMIT02355 TCMID_I_24945 itcm_i_1581 1582 5-o-methyl kushenol c 5319696 CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 3 SMIT16656 TCMID_I_14537 itcm_i_1582 1583 t-cadinol 1474790 160799 CHEMBL2228955 CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT03643 TCMID_I_2856 MOL001187 itcm_i_1583 1584 3-o-a-d-glucopyranosylplatycodigenin methyl ester C[C@H]4[C@H](O)[C@@H](O)[C@H](Oc3cc2oc(c1ccc(O)cc1)c(O)c(=O)c2c(O)c3O)OC4C[OH2+] 3 SMIT07691 MOL006010 itcm_i_1584 1585 80-57-9 80-57-9 29025 CC1=CC(=O)C2CC1C2(C)C CC1=CC(=O)C2CC1C2(C)C 0 SMIT03720 MOL001273 itcm_i_1585 1587 4-methoxy-5-hydroxybis CO[C@@]1(C)/C=C\[C@@H]([C@H](C)CC(=O)/C=C(C)\C)C[C@H]1O 0 SMIT03437 MOL000948 itcm_i_1587 1588 remerin 548-08-3 119204 CHEMBL602275 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3 2 SMIT08695 MOL007218 itcm_i_1588 1589 rubianic acid 152-84-1 92101 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O 2 SMIT07819 MOL006159 itcm_i_1589 1590 sauvissimoside r1_qt CCCC(=O)/C2=C(O)/[C@H](C)/C(O)=C(Cc1c(OC)cc(O)c(C(=O)CCC)c1O)\[C@H]2O 1 SMIT07575 MOL005881 itcm_i_1590 1591 gypenoside xl C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@](CCC=C(C)C)(C)O)C)C)C=O)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT11023 TCMID_I_9148 MOL009943 itcm_i_1591 1592 [chn] 74-90-8 768 CHEMBL183419 C#N C#N 0 SMIT11888 MOL010924 itcm_i_1592 1593 grosmomoside i C[C@@H](CC[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)O)[C@@H]7CC[C@@]8(C)[C@H]6C/C=C/5[C@@H](CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C5(C)C)[C@]6(C)[C@H](O)C[C@]78C 0 SMIT15681 cf_3960 TCMID_I_9011 itcm_i_1593 1594 propranolol, l- 839938 91536 CHEMBL452861 CC(C)NC[C@@H](COC1=CC=CC2=CC=CC=C21)O CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O 2 SMIT10421 MOL009261 itcm_i_1594 1595 dimethyl 3-o-Β-d-glucopyranosylplatycogenate a COc1cc(O)cc(O)c1C(=O)/C=C/c2c(O)cccc2O 2 SMIT07709 MOL006028 itcm_i_1595 1596 norharman 244-63-3 64961 CHEMBL275224 C1=CC=C2C(=C1)C3=C(N2)C=NC=C3 C1=CC=C2C(=C1)C3=C(N2)C=NC=C3 3 SMIT08395 TCMID_I_15743 MOL006844 itcm_i_1596 1597 (4s)-4-[(1z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene 25532-79-0 86597 CC1=CCC(CC1)C(=CCC=C(C)C)C CC1=CCC(CC1)C(=CCC=C(C)C)C 0 SMIT03466 MOL000980 itcm_i_1597 1598 euphornin g 126372-49-4 [H][C@]3(C)CCC(C)(C)C(=O)C[C@@H](OC(C)=O)/C(C)=C/[C@@]2([H])[C@@H](OC(=O)c1ccccc1)[C@@H](C)C[C@]2(O)[C@H]3OC(C)=O 1 SMIT14053 MOL013402 itcm_i_1598 1599 pcr 106-44-5 2879 CHEMBL16645 CC1=CC=C(C=C1)O CC1=CC=C(C=C1)O 1 SMIT05005 MOL002830 itcm_i_1599 1600 1β,2α,19α-trihydroxy-3-oxo-12-ursen-28-oic acid C[C@@H]5CC[C@]4([COO])CC[C@]1(C)/C(=C\CC2[C@@]1(C)CCC3[C@@](C)(C)C(=O)[C@H](O)[C@@H](O)[C@]23C)[C@@H]4[C@]5(C)O cf_6906 itcm_i_1600 1601 pipercycliamide CCCCCC(=O)[C@@]1(O)CCC(=O)N1CC(C)C 0 SMIT17244 cf_2908 TCMID_I_17431 itcm_i_1601 1602 xiongterpene C[C@@H]6CCC5(C(=O)O)CC[C@]4(C)/C(=C\C[C@H]3[C@@]2(C)CC[C@H](OC(=O)/C=C/c1cccc(O)c1)C[C@H]2CC[C@]34C)C5[C@H]6C 1 SMIT04455 MOL002158 itcm_i_1602 1603 p-toluquinaldine 877-43-0 13414 CHEMBL194502 CC1=CC2=C(C=C1)N=C(C=C2)C CC1=CC2=C(C=C1)N=C(C=C2)C 2 SMIT13780 MOL013082 itcm_i_1603 1604 p-tert-butylthiophenol 2396-68-1 75454 CHEMBL3186499 CC(C)(C)C1=CC=C(C=C1)S CC(C)(C)C1=CC=C(C=C1)S 1 SMIT13156 MOL012399 itcm_i_1604 1605 paniculatin 32361-88-9 169419 C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O 3 SMIT09531 cf_3463 TCMID_I_16594 MOL008214 itcm_i_1605 1606 gypenoside liii 94452-28-5 O=CC12CCC(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C(C)(C)C2CCC5(C)C1CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C 0 SMIT10979 TCMID_I_9157 MOL009899 itcm_i_1606 1607 24-methylenecholesterol 474-63-5 92113 CHEMBL477971 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT11642 MOL010625 itcm_i_1607 1608 8-epiloganin C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT05207 TCMID_I_6952 MOL003073 itcm_i_1608 1609 apigenin TCMID_I_1476 MOL000008 itcm_i_1609 1610 trans-feruloylcampesterol C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09452 MOL008124 itcm_i_1610 1611 batatasin i 51415-00-0 442694 COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC 3 SMIT07199 TCMID_I_2163 MOL005443 itcm_i_1611 1612 daurisoline 70553-76-3 51106 CHEMBL2216904 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC 4 SMIT13639 TCMID_I_4692 MOL012919 itcm_i_1612 1613 pachypodol 33708-72-4 5281677 CHEMBL165180 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O 3 cf_7260 TCMID_I_16487 MOL005909 itcm_i_1613 1614 3-hexenyl-beta-glucopyranoside 95632-87-4 5318046 CHEMBL2152486 CC/C=C/CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCC=CCCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT06317 MOL004389 itcm_i_1614 1615 pranferin COc2ccc1ccc(=O)oc1c2C[C@H]3OC(C)(C)OC3(C)C 2 SMIT05282 MOL003155 itcm_i_1615 1616 venoterpine 17948-42-4 56842090 C[C@@H]1[C@@H](CC2=C1C=NC=C2)O CC1C(CC2=C1C=NC=C2)O 1 SMIT03201 TCMID_I_24060 MOL000652 itcm_i_1616 1617 l-valin 72-18-4 6287 CHEMBL43068 CC(C)[C@@H](C(=O)O)N CC(C)C(C(=O)O)N 0 SMIT02746 MOL000067 itcm_i_1617 1618 rosacorenol C=C1[C@H](O)C[C@H](C(C)C)[C@@]12C/C=C(C)\CC2 0 SMIT17492 cf_4186 TCMID_I_18897 itcm_i_1618 1619 3-furfuryl 2-pyrrolecarboxylate 119767-00-9 189695 C1=CNC(=C1)C(=O)OCC2=COC=C2 C1=CNC(=C1)C(=O)OCC2=COC=C2 2 SMIT12302 MOL011383 itcm_i_1619 1620 kaempferol-3-o-Α-l-(2?4?di-e-feruloyl)-rhamnoside COc6cc(/C=C/C(=O)OC5C(C)OC(Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)[C@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)C5O)ccc6O 5 SMIT13341 MOL012598 itcm_i_1620 1621 2-propyl-1-heptanol 10042-59-8 24847 CHEMBL3186950 CCCCCC(CCC)CO CCCCCC(CCC)CO 0 SMIT06133 MOL004169 itcm_i_1621 1622 gamma-hexenol 10993 CCC=CCCO CCC=CCCO 0 SMIT12443 TCMID_I_31101 MOL011563 itcm_i_1622 1623 pentoxone 107-70-0 7884 CHEMBL3185318 CC(=O)CC(C)(C)OC CC(=O)CC(C)(C)OC 0 SMIT10798 MOL009708 itcm_i_1623 1624 compound 1 (periploca sepium) COC[C@@H](O)[C@]3(O)CC[C@]4(O)[C@@H]2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C 0 cf_5594 itcm_i_1624 1625 cis-nerolidol 3790-78-1 5320128 CHEMBL3185053 CC(=CCC/C(=C\CCC(C)(C=C)O)/C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 SMIT13351 MOL012609 itcm_i_1625 1626 1-heptatriacotanol 105794-58-9 537071 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT11220 MOL010150 itcm_i_1626 1627 3-hepten-2-one, 3-methyl- 39899-08-6 5364798 CCC/C=C(\C)/C(=O)C CCCC=C(C)C(=O)C 0 SMIT03298 MOL000770 itcm_i_1627 1628 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(isopropyl)-cyclohexane C[C@]1(C=C)[C@H](C(C)=C)C[C@H](C(C)C)CC1 0 SMIT13092 MOL012326 itcm_i_1628 1629 25-anhydroalisol a 11-acetate 5318945 C[C@H](C[C@@H]([C@H](C(=C)C)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)OC(=O)C 0 cf_6064 TCMID_I_1257 itcm_i_1629 1630 vitexin TCMID_I_22565 MOL004925 itcm_i_1630 1631 10-hydroxy oleuropein_qt 84638-44-8 6440747 COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT06993 MOL005201 itcm_i_1631 1633 4-methoxy-acetophenone 100-06-1 7476 CHEMBL401912 CC(=O)C1=CC=C(C=C1)OC CC(=O)C1=CC=C(C=C1)OC 1 SMIT16476 TCMID_I_13820 itcm_i_1633 1634 germacrene a 5835162 C/C/1=C\CC/C(=C/CC(CC1)C(=C)C)/C CC1=CCCC(=CCC(CC1)C(=C)C)C 0 SMIT07518 MOL005813 itcm_i_1634 1635 3beta-hydroxy-atractylon 71448961 CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O 1 SMIT01128 TCMID_I_31152 MOL012385 itcm_i_1635 1636 triterpene glycoside 4_qt C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11935 MOL010976 itcm_i_1636 1637 kadsulignan f 142674-81-5 44445504 CHEMBL401316 C/C=C(/C)\C(=O)O[C@H]1C2=CC(=O)C(=C([C@@]23COC4=C3C(=CC5=C4OCO5)[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OC)OC CC=C(C)C(=O)OC1C2=CC(=O)C(=C(C23COC4=C3C(=CC5=C4OCO5)C(C(C1(C)O)C)OC(=O)C)OC)OC 1 SMIT10392 TCMID_I_11998 MOL009232 itcm_i_1637 1638 andro-graphiside 44593583 CHEMBL519275 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 SMIT18731 TCMID_I_24931 itcm_i_1638 1639 (2r,3s,4s,5r,6s)-2-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl 3,4,5-trihydroxybenzoate O=C/3/C=C\C(O)(CCO[C@@H]2O[C@H](COC(=O)Cc1ccc(O)cc1)[C@@H](O)*C2O)\C=C3 1 SMIT07971 MOL006329 itcm_i_1639 1640 cnidioside a 21592256 C1=COC2=CC(=C(C=C21)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT14722 TCMID_I_3857 itcm_i_1640 1641 notoginsenoside k CC(C)(/C=C/C[C@](C)(O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3CC[C@]8(C)C3C(O)C[C@@H]7[C@@]6(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]6CC[C@]78C)OO 0 SMIT16943 cf_4833 TCMID_I_15820 itcm_i_1641 1642 transtorine itcm_i_1642 1643 cimicifoetiside b 16019986 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C 0 SMIT12861 MOL012047 itcm_i_1643 1644 sapindoside b_qt 30994-75-3 161686 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O 0 SMIT11178 MOL010107 itcm_i_1644 1645 olmelin 491-80-5 5280373 CHEMBL131921 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O 3 SMIT03096 MOL000510 itcm_i_1645 1646 2-hydroxychalcone 644-78-0 5367146 CHEMBL147067 C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2O 2 SMIT08176 TCMID_I_29140 MOL006574 itcm_i_1646 1647 manool 596-85-0 3034394 CHEMBL4162501 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C 0 SMIT08613 TCMID_I_32958 MOL007115 itcm_i_1647 1648 cavidine 32728-75-9 193148 CHEMBL453544 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC 2 SMIT04868 MOL002670 itcm_i_1648 1649 thymoquinol 2-glucoside O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO)OC1=CC(=C(C=C1C(C)C)O)C SMIT10138 MOL008935 itcm_i_1649 1650 3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-galactopyranosyl-25(s)-spirost-5(6)-en-3beta,14alpho-diol_qt C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11440 MOL010387 itcm_i_1650 1651 1,4-dihydroxy-6-methyl-9,10-anthraquinone C=C[C@]2(C)[C@H](OO)O/C=C\1C(=O)O[C@@H](OC)C[C@]12C 0 SMIT07805 MOL006144 itcm_i_1651 1652 2,3-dehydro-1,8-cineole 66113-06-2 523035 CC1(C2CCC(O1)(C=C2)C)C CC1(C2CCC(O1)(C=C2)C)C 0 SMIT13938 TCMID_I_40791 MOL013260 itcm_i_1652 1653 capillene 520-74-1 3083613 CHEMBL4470219 CC#CC#CCC1=CC=CC=C1 CC#CC#CCC1=CC=CC=C1 1 SMIT09386 TCMID_I_3121 MOL008052 itcm_i_1653 1654 [(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 94513-58-3 O=C(OC[C@H]2O[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)C[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3)c4cc(O)c(O)c(O)c4 3 SMIT08399 MOL006849 itcm_i_1654 1655 2-[(2r,8r,8as)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1h-naphthalen-2-yl]propan-2-ol 20489-45-6 9859337 C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(C)(C)O)C CC1CCC=C2C1(CC(CC2)C(C)(C)O)C 0 SMIT11549 MOL010512 itcm_i_1655 1656 sativanone 70561-31-8 COc1ccc(c(c1)OC)C2COc3cc(ccc3C2=O)O 2 SMIT05143 TCMID_I_19378 MOL002999 itcm_i_1656 1657 pipnoohine 11222182 CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)NCCCC(C)C CCCCCC=CCCCCCCC=CC=CC(=O)NCCCC(C)C 0 SMIT17255 TCMID_I_17459 itcm_i_1657 1658 herbacetin 527-95-7 5280544 CHEMBL611029 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O 3 SMIT05002 TCMID_I_9420 MOL002823 itcm_i_1658 1659 ginsenoside rb2 52286-74-5 6917976 CHEMBL449303 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT02543 TCMID_I_8423 itcm_i_1659 1660 (2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid 6754-16-1 15225964 CHEMBL517584 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT02914 MOL000280 itcm_i_1660 1661 kudzusapogenol a 96820-46-1 14335983 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]([C@H]([C@H]5O)O)(C)CO)C)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(C(C5O)O)(C)CO)C)C)C)(C)CO)O 0 SMIT05694 TCMID_I_12303 MOL003655 itcm_i_1661 1662 1-isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene 12313023 CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C 0 SMIT16070 TCMID_I_11625 itcm_i_1662 1663 hancopregnane 102351446 C[C@]12C[C@H]([C@@H](CC1=CC[C@@H]3[C@@H]2CCC4=CO[C@@]5([C@]4([C@@H](CO5)OC3=O)O)C)O)O CC12CC(C(CC1=CCC3C2CCC4=COC5(C4(C(CO5)OC3=O)O)C)O)O 0 SMIT08464 TCMID_I_29993 MOL006924 itcm_i_1663 1664 1,3-dihydroxy-2-methoxy xanthone 5316798 CHEMBL3093489 COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O 3 SMIT15120 TCMID_I_6008 itcm_i_1664 1665 4-((2z,5e)-5-methylhepta-2,5-dien-2-yl)cyclohex-1-ene COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10736 MOL009636 itcm_i_1665 1666 7-o-(4-Β-d-glucopyranosyloxy-3-methoxy-benzoyl) secologanolicacid 11039732 COC1=C(C=CC(=C1)C(=O)OCC[C@H]2[C@H]([C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 SMIT15630 TCMID_I_8700 itcm_i_1666 1667 amg 3396-99-4 76935 CHEMBL467773 CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O COC1C(C(C(C(O1)CO)O)O)O 0 SMIT06976 MOL005180 itcm_i_1667 1668 zinc01609418 246-973-7 CC1=CCC(CC1)C(C)(CCC=C(C)C)O 0 SMIT02822 MOL000166 itcm_i_1668 1669 yemuoside ym6 COc5cc([C@H]4c1cc(O)c(OC)cc1C[C@@](O)(CO[C@@H]3O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4CO)ccc5O 2 cf_5818 TCMID_I_22870 itcm_i_1669 1670 Α-turmerone 82508-15-4 160512 CHEMBL1668333 CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 SMIT03443 MOL000954 itcm_i_1670 1671 tetrahydrocannabinol delta8 22462 CCCCCC1=CC(=C2[C@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O 1 SMIT19492 TCMID_I_32019 itcm_i_1671 1672 24-methylcholesta-5,7,22-trien-ebelta-ol C1[C@H](CC2=CC=C3[C@@H]([C@@]2(C1)C)CC[C@@]1([C@@H]3CC[C@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O SMIT00938 TCMID_I_25506 MOL005436 itcm_i_1672 1673 triacontane 638-68-6 12535 CHEMBL1482375 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT09482 TCMID_I_21521 MOL008159 itcm_i_1673 1674 pinusolidicacid 25880646 CHEMBL465159 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)O 0 SMIT17237 TCMID_I_17409 itcm_i_1674 1675 sanguisorbigenin 6812-98-2 12315243 CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C 0 SMIT00349 TCMID_I_19271 MOL005867 itcm_i_1675 1676 lucyoside q 74029748 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)O)C)C 0 cf_5126 TCMID_I_13058 itcm_i_1676 1677 senkyunolide-n 140694-58-2 15138552 CCCC[C@H]1C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 0 SMIT04405 MOL002101 itcm_i_1677 1678 20(r)-ginsenoside-rh2_qt O[C@H]1[C@@H]2[C@@]([C@]3([C@H]([C@@]4([C@H](CC3)C([C@H](O)CC4)(C)C)C)C1)C)(CC[C@H]2[C@](O)(CCC=C(C)C)C)C SMIT11999 MOL011044 itcm_i_1678 1679 tamariscina ester a 71406631 COC1=C(C=CC(=C1)C(=O)O)OC(=O)CCC2=CC(=CC=C2)O 2 SMIT17844 TCMID_I_20637 itcm_i_1679 1680 104086-74-0 104086-74-0 3050416 C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@@H]3O)C=O)C=O)(C)C CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C 0 SMIT09997 MOL008772 itcm_i_1680 1681 lucidenicacid j SMIT16354 TCMID_I_13028 itcm_i_1681 1682 1-(w-feruloyllignoceryl)-glycerol O=C(/C=C/c1ccc(O)c([OMe])c1)OCCCCCCC(=O)OCC(O)CO cf_6441 itcm_i_1682 1683 glaucoside a 102406149 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC4=O)C)OC)O CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC5=COC6(C5C(CO6)OC4=O)C)OC)O 0 SMIT01933 TCMID_I_23902 itcm_i_1683 1684 albafuran a 84323-14-8 5281297 CHEMBL564896 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C CC(=CCCC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C)C 3 SMIT05854 TCMID_I_844 MOL003841 itcm_i_1684 1685 nilicacid SMIT16855 TCMID_I_15588 itcm_i_1685 1686 edulfin 100179 C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6 3 SMIT01826 TCMID_I_23608 itcm_i_1686 1687 leiocarposide 71953-77-0 156073 COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT12966 TCMID_I_12603 MOL012172 itcm_i_1687 1688 asterin a CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)c2ccc[nH]2)[C@@H](C)O)C(=O)O 2 SMIT14397 cf_6244 TCMID_I_1922 itcm_i_1688 1689 isocyclocitral 1335-66-6 16204527 CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C 0 SMIT13805 MOL013108 itcm_i_1689 1690 nootkatol 50763-67-2 182645 CHEMBL2398793 C[C@@H]1C[C@@H](C=C2[C@]1(C[C@@H](CC2)C(=C)C)C)O CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O 0 SMIT10489 TCMID_I_15695 MOL009345 itcm_i_1690 1691 yadanzioside o_qt 101560-01-4 6451089 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H](C(C([C@@H]4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1C=C(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09432 MOL008104 itcm_i_1691 1692 bomyl acetate TCMID_I_39537 itcm_i_1692 1693 methyl azelate 1732-10-1 15612 CHEMBL3188858 COC(=O)CCCCCCCC(=O)OC COC(=O)CCCCCCCC(=O)OC 0 SMIT05925 MOL003924 itcm_i_1693 1694 glibenclamide 10238-21-8 3488 TCMID_I_29791 itcm_i_1694 1695 cubebinin 96238-92-5 75048911 COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O 2 SMIT13875 MOL013188 itcm_i_1695 1696 oleanolic acid-28-o-beta-d-glucopyranoside C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT04034 TCMID_I_31751 MOL001654 itcm_i_1696 1697 phyllaemblicacid methyl ester COC(=O)[C@@H]4C[C@@H](O)[C@]3(O)C(=O)C2(C[C@@H](OOC(=O)c1ccccc1)CCO2)OC3C4 1 SMIT08363 MOL006801 itcm_i_1697 1698 bismuth subnitrate 1304-85-4 73415757 itcm_i_1698 1699 heterophylliin d 16174841 C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C8C(C(O7)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C26)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C8C(C(O7)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C26)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT10287 TCMID_I_27477 MOL009110 itcm_i_1699 1700 crenatoside 61276-16-2 44593361 CHEMBL451273 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)O 2 SMIT09192 TCMID_I_4225 MOL007830 itcm_i_1700 1701 oxotuberostemonine 20675-62-1 101593022 CC[C@H]1[C@@H]([C@@H]2[C@@H](C(=O)O[C@@]23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O CCC1C(C2C(C(=O)OC23CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)C)O 0 SMIT00294 TCMID_I_16426 MOL009407 itcm_i_1701 1702 7-hydroxy-9-hydroxymethy-3-oxo-bicyclo[4.3.0]-8-nonene OCC/C1=C/[C@@H](O)[C@H]2CCOC[C@H]12 0 SMIT15855 cf_5690 TCMID_I_10208 itcm_i_1702 1703 dmf 25174 6228 CHEMBL268291 CN(C)C=O CN(C)C=O 0 SMIT09960 MOL008725 itcm_i_1703 1704 (e)-4-[(1r,4s,6r)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 168009-97-0 O=C(\C=C\[C@H]2[C@H](C)C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CC2(C)C)C 0 SMIT06593 MOL004733 itcm_i_1704 1706 trigoneoside ib 187141-36-2 91864538 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2989 TCMID_I_21650 itcm_i_1706 1707 ac-shanz-me 57420-46-9 162823 CHEMBL463751 CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C 0 SMIT08807 MOL007357 itcm_i_1707 1708 akg 328-50-7 51 CHEMBL1686 C(CC(=O)O)C(=O)C(=O)O C(CC(=O)O)C(=O)C(=O)O 0 SMIT08938 MOL007523 itcm_i_1708 1709 amphibine d 38496-02-5 12306074 CCC(C)C1C(=O)N/C=C/C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C 2 SMIT03945 TCMID_I_1081 MOL001550 itcm_i_1709 1710 alloimperatorine 35214-83-6 5317436 CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C 3 SMIT19062 TCMID_I_30112 itcm_i_1710 1711 artemisia triene 29548-02-5 5320377 CC(=C)/C=C/C(C)(C)C=C CC(=C)C=CC(C)(C)C=C 0 SMIT04422 TCMID_I_1796 MOL002119 itcm_i_1711 1712 p-1-menthene 5502-88-5 21671 CC1=CCC(CC1)C(C)C CC1=CCC(CC1)C(C)C 0 SMIT16463 TCMID_I_13737 itcm_i_1712 1713 kudinoside f 101690809 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@H](CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT08124 TCMID_I_12300 MOL006519 itcm_i_1713 1714 2-nonadecanone 629-66-3 69423 CCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCC(=O)C 0 SMIT06230 TCMID_I_35859 MOL004284 itcm_i_1714 1715 sedoheptulose 3019-74-7 5459879 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O C(C(C(C(C(C(=O)CO)O)O)O)O)O 0 cf_5970 TCMID_I_19635 itcm_i_1715 1716 faradiol 20554-95-4 9846222 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C 0 SMIT04614 TCMID_I_7714 MOL002358 itcm_i_1716 1717 smilagenin-3-o-Β-d-glucopyranosyl (1?)-Β-d-galactopyranoside SMIT17741 TCMID_I_20010 itcm_i_1717 1718 (1s,2s,4r)-1,2,4-trimethylcyclohexane 7667-59-6 12536912 C[C@@H]1CC[C@@H]([C@H](C1)C)C CC1CCC(C(C1)C)C 0 SMIT05091 MOL002942 itcm_i_1718 1719 4,17(20)-(cis)-pregnadiene-3,16-dione 139064727 C/C=C/1\[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1=O)C.C/C=C/1\[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1=O)C CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT03473 MOL000988 itcm_i_1719 1720 cinerins SMIT19139 TCMID_I_30782 itcm_i_1720 1721 18Α-hydroxyglycyrrhetic acid 17991-67-2 C=C1C[C@]26C[C@H]1[C@H](O)C[C@H]2[C@@]35CC4(C[C@@](C)(C(=O)O3)[C@@H]45)C6C(=O)O 0 SMIT06837 MOL005013 itcm_i_1721 1722 cedreneoxide C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11789 MOL010798 itcm_i_1722 1723 1,3-furanoeudesma-diene 6723-42-2 C/C2=C/C=C\[C@@]3(C)Cc1occ(C)c1C[C@]23C 1 SMIT03640 MOL001182 itcm_i_1723 1724 n-isobutyl-4,5-epoxy-2 e-decaenamide 21580216 CCCCC[C@@H]1[C@H](O1)/C=C/C(=O)NCC(C)C 0 SMIT15994 TCMID_I_11271 itcm_i_1724 1725 h-2-indenone,2,4,5,6,7,7a-hexahydro-3-(1-methylethyl)-7a-methyl C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT09728 MOL008435 itcm_i_1725 1726 ginkgolide c 15291-76-6 24721502 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O 0 SMIT12463 TCMID_I_8405 MOL011587 itcm_i_1726 1727 butylaidehyde SMIT01923 TCMID_I_23873 itcm_i_1727 1728 stigmasterol-Β-glucoside 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT01085 TCMID_I_20356 MOL003035 itcm_i_1728 1729 ligustrin 118-34-3 5316860 CHEMBL250872 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO 1 SMIT06954 MOL005154 itcm_i_1729 1730 dichotomine,a C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09078 TCMID_I_29905 MOL007698 itcm_i_1730 1731 kuraridinol 52482-98-1 5318880 CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O 2 cf_3592 TCMID_I_12338 MOL006610 itcm_i_1731 1732 np02140176-42-k O=C(O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]4/C(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])=C\c3cc(O)c(O)cc3[C@@H]4c5ccc(O)c(O)c5 4 SMIT16954 cf_6218 TCMID_I_15845 itcm_i_1732 1733 dihydrokaranone 19598-45-9 177072 CHEMBL4279045 C[C@H]1CCCC2=CC(=O)C(=C(C)C)C[C@]12C CC1CCCC2=CC(=O)C(=C(C)C)CC12C 0 SMIT11548 TCMID_I_5659 MOL010508 itcm_i_1733 1734 triterpenoid glycoside 2_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11937 MOL010978 itcm_i_1734 1735 zingiberene 495-60-3 92776 CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C CC1=CCC(C=C1)C(C)CCC=C(C)C 0 SMIT03397 TCMID_I_22988 MOL000895 itcm_i_1735 1736 syringetin-3-o-beta-d-galactopyranoside SMIT18808 TCMID_I_25229 itcm_i_1736 1737 (e)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 202815-28-9 11099375 CHEMBL229885 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C 2 SMIT06672 MOL004822 itcm_i_1737 1738 palmitoleic acid TCMID_I_23655 itcm_i_1738 1739 2h-pyran-2-one, 6-(2-(beta-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl)-4-methoxy- 38412-46-3 162305 CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06866 MOL005048 itcm_i_1739 1740 soyasapogenol b 595-15-3 115012 CHEMBL1762007 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C 0 SMIT05680 TCMID_I_20100 MOL003641|MOL009739 itcm_i_1740 1741 descurainolide b 11327094 COC1=CC(=CC(=C1O)OC)/C=C/2\CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC COC1=CC(=CC(=C1O)OC)C=C2CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC 2 cf_5217 TCMID_I_5246 itcm_i_1741 1742 xindongnin d C=C4[C@H]3C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C3)[C@H]4O 0 cf_2096 TCMID_I_22784 itcm_i_1742 1743 9-octadecenoic acid 112-79-8 637517 CHEMBL460657 CCCCCCCC/C=C/CCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCC(=O)O 0 SMIT04365 TCMID_I_24068 MOL002052 itcm_i_1743 1744 methyl lucidenate p 647856-35-7 11203394 CHEMBL511952 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C 0 SMIT16666 TCMID_I_14556 MOL011308 itcm_i_1744 1745 glycerite 1401-55-4 16129778 CHEMBL506247 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O 10 SMIT04571 MOL002304|MOL002600|MOL004536 itcm_i_1745 1746 hyocholic acid 547-75-1 92805 TCMID_I_31290 itcm_i_1746 1747 17-beta-estradiol 50-28-2 5757 CHEMBL135 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O 1 SMIT11883 MOL010919 itcm_i_1747 1748 3-hydroxystigmast-5-en-7-one 145163-97-9 14779505 CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03068 MOL000469 itcm_i_1748 1749 ganoderiol d 114567-45-2 15602262 C[C@H](CCC(C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12161 cf_3848 TCMID_I_8183 MOL011233 itcm_i_1749 1750 quercetin-5-o-Β-d-glucoside 34199-21-8 52946987 CHEMBL1255591 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O 3 SMIT00683 TCMID_I_18354 MOL007188 itcm_i_1750 1751 methyl 3-epimaslinate 609113 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)OC)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)OC)C 0 SMIT16615 TCMID_I_14391 itcm_i_1751 1752 (4ar,8as)-7-isopropylidene-4a-methyl-1-methylenedecalin 515-17-3 10655819 CC(=C1CC[C@]2(CCCC(=C)[C@@H]2C1)C)C CC(=C1CCC2(CCCC(=C)C2C1)C)C 0 SMIT06193 MOL004238 itcm_i_1752 1753 rhodotoxin ii 4720/9/6 9548612 CHEMBL3085397 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O 0 SMIT06940 MOL005139 itcm_i_1753 1754 (e,7r,11s)-3,7,11,15-tetramethylhexadec-2-en-1-ol 150-86-7 5280435 CHEMBL1644111 C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C 0 SMIT03909 MOL001504 itcm_i_1754 1755 moracin h 5319891 CHEMBL3397395 CC1=CCC2=C3C(=C(C=C2OC1)OC)C=C(O3)C4=CC(=CC(=C4)O)O CC1=CCC2=C3C(=C(C=C2OC1)OC)C=C(O3)C4=CC(=CC(=C4)O)O 3 SMIT05872 TCMID_I_14952 MOL003862 itcm_i_1755 1756 ga121 131752274 CC12CC=CC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O CC12CC=CC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O 0 SMIT03780 TCMID_I_26393 MOL001341 itcm_i_1756 1757 cis-p-2,8-menthadien-1-ol 3886-78-0 5319363 CHEMBL504494 CC(=C)[C@H]1CC[C@@](C=C1)(C)O CC(=C)C1CCC(C=C1)(C)O 0 SMIT01097 TCMID_I_13719 MOL003595 itcm_i_1757 1758 9-aristolen-1-Α-ol SMIT14376 TCMID_I_1706 itcm_i_1758 1759 isoengeletin 30987-58-7 101937309 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 2 SMIT18628 TCMID_I_24489 itcm_i_1759 1760 triglyzerid CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11856 MOL010883 itcm_i_1760 1761 cetylic acid 21096 985 CHEMBL82293 CCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCC(=O)O 0 SMIT12088 TCMID_I_36040 MOL011154 itcm_i_1761 1762 bilobol 22910-86-7 5281852 CHEMBL461628 CCCCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O CCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O 1 SMIT12009 TCMID_I_2380 MOL011054 itcm_i_1762 1763 chloranthalactone b 66395-03-7 15767607 CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(O5)OC1=O)C CC1=C2CC3C(=C)C4CC4C3(C5C2(O5)OC1=O)C 0 SMIT19578 itcm_i_1763 1764 thalcultrimine 101219-59-4 101428567 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)O)OC 4 SMIT10024 MOL008801 itcm_i_1764 1765 vetol 118-71-8 8369 CHEMBL31422 CC1=C(C(=O)C=CO1)O CC1=C(C(=O)C=CO1)O 1 SMIT05577 MOL003518 itcm_i_1765 1766 nci60_035895 65388-16-1 6712606 CHEMBL1988221 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C=C5C(=C(C(=O)O5)CO)[C@H]3O4)(C)C CC1(CCCC2(C1CCC34C2C=C5C(=C(C(=O)O5)CO)C3O4)C)C 0 SMIT11232 MOL010162 itcm_i_1766 1767 lithospermate b 121521-90-2 6451084 CHEMBL1615434 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 cf_1862 TCMID_I_12918 itcm_i_1767 1768 3β-[(α-l-arabinopyranosyl)oxy]-19α-hydroxyolean-12-en-28-oic acid 28-β-d-glucopyranosyl ester CC7(C)CC[C@]6(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]3CC[C@]45C)[C@@H]6[C@@H]7O 0 cf_1999 itcm_i_1768 1769 lanosta-7,9(11),24-trien-3Α-acetoxy-15Α,22Β-dihydroxy-26-oicacid SMIT16240 TCMID_I_12477 itcm_i_1769 1770 9-acetoxythymol 3-o-tiglate C/C=C(C)/C(=O)Oc1cc(C)ccc1C(C)COC(C)=O 1 SMIT03147 TCMID_I_26975 MOL000589 itcm_i_1770 1771 periploside b C/C6=C/[C@@H](C)O[C@@H](O[C@H]5CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@H](C)O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)C5)C6=O 0 cf_5626 TCMID_I_16949 itcm_i_1771 1772 mukurozioside ii O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)OC[C@@H](CCC/C(=C/CC/C(=C/O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)CO)/C)/C)C)CO)O)O)O)O)C SMIT18870 TCMID_I_25467 MOL013173 itcm_i_1772 1773 492-06-8 492-06-8 6101950 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@@H]3CCCC4 C1CCN2CC3CC(C2C1)CN4C3CCCC4 0 SMIT06938 MOL005137 itcm_i_1773 1774 allocymene 673-84-7 5368821 CHEMBL2268552 C/C=C(\C)/C=C/C=C(C)C CC=C(C)C=CC=C(C)C 0 SMIT04414 MOL002110 itcm_i_1774 1775 aloveroside O=C(O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccccc2 1 SMIT06858 MOL005039 itcm_i_1775 1776 noricariside_qt 20194-37-0 O=C(O)C[C@H](/C2=C(O)/C(=C(O)\C=C/c1ccc(O)cc1)C(=O)[C@@H](O)C2=O)c3ccc(O)cc3 2 SMIT08032 MOL006409 itcm_i_1776 1777 caffeic acid twenty-four ester C1(=C(C=C(C=C1)/C=C/C(=C)CC)C)C SMIT12284 MOL011365 itcm_i_1777 1778 (2r,3r,4s)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol 73-03-0 6303 CHEMBL305686 C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO 2 SMIT10197 MOL009001 itcm_i_1778 1779 tetradecyl cyanide 18300-91-9 87568 CCCCCCCCCCCCCCC#N CCCCCCCCCCCCCCC#N 0 SMIT10916 MOL009833 itcm_i_1779 1780 (3s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 83-46-5 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT05473 MOL003395 itcm_i_1780 1781 bzq 119-61-9 3102 CHEMBL90039 C1=CC=C(C=C1)C(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)C2=CC=CC=C2 2 SMIT13761 MOL013062 itcm_i_1781 1782 polygosides b_qt C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11458 MOL010406 itcm_i_1782 1783 gypenoside xviii_qt O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@@H](CCC=C(C)C)O)C)C)CO SMIT11037 MOL009958 itcm_i_1783 1784 alpha-spinasterol-beta-d-glucoside 11968950 CC[C@H](/C=C/C(C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 cf_6636 TCMID_I_23720 itcm_i_1784 1785 swertianin 20882-75-1 5281661 CHEMBL187044 COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O 3 SMIT05269 TCMID_I_20494 MOL003138 itcm_i_1785 1786 27-o-(3-hydroxy-3-methylglutaroyl)-isonarthogenin-3-o-Α-l-rhamnopyranosyl-(1?)-o-[Β-d-glucopyranosyl-(1?)]-Β-d-glucopyranosid_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10592 MOL009467 itcm_i_1786 1787 quercetin-3-sophoroside 7215-44-3 44259144 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT10242 MOL009058 itcm_i_1787 1788 pyr 1892-67-7 CC(=O)C(O)=O 0 SMIT07779 MOL006109 itcm_i_1788 1789 davallioside a_qt O[C@H]1[C@H](OC2=C(C1)C(=CC(=C2[C@@H]1NC(=O)CC1)O)O)C1=CC(=C(O)C=C1)O SMIT10260 MOL009078 itcm_i_1789 1790 neoisopulegol 20549-46-6 6553885 C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C CC1CCC(C(C1)O)C(=C)C 0 SMIT16828 TCMID_I_15407 itcm_i_1790 1791 (1s,4r,5r)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol 546-79-2 62367 CC(C)C12CCC(C1C2)(C)O CC(C)C12CCC(C1C2)(C)O 0 SMIT04428 MOL002126 itcm_i_1791 1792 gomisin c 58546-56-8 151529 CHEMBL404875 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 3 SMIT10168 TCMID_I_8907 MOL008970 itcm_i_1792 1793 20-o-Β-d-xylopyranosyl(1?)-Β-d-gluco-pyranosyl-20(s)-protopanaxadiol 80321-63-7 11331683 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C 0 SMIT18240 TCMID_I_22814 itcm_i_1793 1794 cynanoside,l CO[C@@H]5C[C@H](O[C@H]4C/C3=C/CC2C(=O)C(c1ccoc1C)CCCC2[C@]3(C)C[C@@H]4O)O[C@H](C)[C@H]5O[C@H]9C[C@@H](O)[C@H](O[C@H]8C[C@@H](OC)[C@H](O[C@H]7OC(CO[C@H]6OC(CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](C)O8)[C@@H](C)O9 1 SMIT08438 TCMID_I_29960 MOL006898 itcm_i_1794 1795 epiberberine TCMID_I_6834 MOL006393 itcm_i_1795 1796 chelamine 11028-61-8 CN6Cc2c(ccc1OCOc12)C5[C@@H](O)[C@@H](O)c4cc3OCOc3cc4[C@H]56 2 SMIT03882 MOL001472 itcm_i_1796 1797 3,4-dimethoxyphenol 2033-89-8 16251 COC1=C(C=C(C=C1)O)OC COC1=C(C=C(C=C1)O)OC 1 SMIT07341 TCMID_I_40537 MOL005612 itcm_i_1797 1798 notoginsenoside-r2 80418-25-3 21599925 CHEMBL3357162 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C 0 cf_6969 itcm_i_1798 1799 dotriacontanol 6624-79-9 96117 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT03296 MOL000767 itcm_i_1799 1800 distearyl phosphate 3037-89-6 76433 CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC 0 SMIT07512 MOL005804 itcm_i_1800 1801 Α-ionone 1757003 CHEMBL4469540 CC(=CCC/C(=C/C=C/C(=O)C)/C)C 0 SMIT15959 TCMID_I_11119 itcm_i_1801 1802 trehalose(beta:beta) 10783457 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O 0 SMIT19509 TCMID_I_32084 itcm_i_1802 1803 2,4-dimethyl-1-heptane 19549-87-2 123385 CCCC(C)CC(=C)C CCCC(C)CC(=C)C 0 SMIT10893 MOL009810 itcm_i_1803 1804 2-[(3r)-8,8-dimethyl-3,4-dihydro-2h-pyrano[6,5-f]chromen-3-yl]-5-methoxyphenol CCCCCCCCCCCCCCCC(=O)OC[C@H]5O[C@@H](O[C@@H]4CC[C@]1(C)/C(=C\C[C@@H]2C1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]23)C4)[C@H](O)[C@@H](O)[C@@H]5O 0 SMIT06805 MOL004978 itcm_i_1804 1805 6,6-dimethylundecane 17312-76-4 28474 CCCCCC(C)(C)CCCCC CCCCCC(C)(C)CCCCC 0 SMIT11726 MOL010724 itcm_i_1805 1806 procyanidin a2 41743-41-3 124025 CHEMBL286933 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 SMIT08760 MOL007294 itcm_i_1806 1807 kushenol o 44257224 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O 3 SMIT08208 TCMID_I_12364 MOL006622 itcm_i_1807 1808 loquatifolin a 116174-69-7 131751016 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)CCC=C(C)C)C=C)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O 0 SMIT13347 MOL012604 itcm_i_1808 1809 3,6,6-trimethylundecyl-2,5,10-trione C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10791 MOL009701 itcm_i_1809 1810 Β-guaiene 88-84-6 6949 CC1CCC(=C(C)C)CC2=C1CCC2C CC1CCC(=C(C)C)CC2=C1CCC2C 0 SMIT07940 MOL006297|MOL007947 itcm_i_1810 1811 kanzonol k 131753069 CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=C(C(=C3C2=O)O)CC=C(C)C)OC)O)C CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=C(C(=C3C2=O)O)CC=C(C)C)OC)O)C 3 SMIT16177 TCMID_I_12146 itcm_i_1811 1812 bicyclo[4.4.0]dec-1-ene,2-isopropy-5-methyl-9-methylene- 150320-52-8 O=C(/C=C\c1ccc(O)cc1)\C3=C(O)\[C@](O)(O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)\C5=C(C3=O)\[C@H]4OC(CO)[C@H](O)[C@H](O)[C@@H]4[OH+]5 1 SMIT05591 MOL003533 itcm_i_1812 1813 curculigin c 143601-11-0 132568 CC1=C(C(=C(C(=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)Cl)OC)Cl CC1=C(C(=C(C(=C1Cl)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)Cl)OC)Cl 1 SMIT06090 TCMID_I_4382 MOL004120 itcm_i_1813 1814 (r)-linalool 126-91-0 443158 CHEMBL235672 CC(=CCC[C@](C)(C=C)O)C CC(=CCCC(C)(C=C)O)C 0 SMIT02846 MOL000198 itcm_i_1814 1815 withanoside Ⅲ_qt [H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)C/C=C\C(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)C/C(C)=C(CO)\C(=O)O6 0 SMIT12423 MOL011542 itcm_i_1815 1816 tuberostemonine n 5461840 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@@H]5C CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 0 SMIT10509 TCMID_I_26183 MOL009368 itcm_i_1816 1817 dimethyldiethoxysilane 78-62-6 62322 CHEMBL3561087 CCO[Si](C)(C)OCC CCO[Si](C)(C)OCC 0 SMIT07789 MOL006121 itcm_i_1817 1818 20-hydroxyecdysone TCMID_I_10060 itcm_i_1818 1819 3-methyldodecane 17312-57-1 28469 CCCCCCCCCC(C)CC CCCCCCCCCC(C)CC 0 SMIT06495 MOL004605 itcm_i_1819 1820 ardisicrenoside g 222169-04-2 70689117 CHEMBL2088616 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)C(=O)O)CO)O)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C(=O)O)CO)O)C)C)C)CO)O)O)O)O)O 0 SMIT11900 TCMID_I_26129 MOL010937 itcm_i_1820 1821 ayapin 494-56-4 3083597 CHEMBL595798 C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3 C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 SMIT07967 TCMID_I_2048 MOL006325 itcm_i_1821 1822 3'-methyl eriodictyol-7-o-beta-d-glucoside COc4cc([C@H]3CC(=O)c2c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2O3)ccc4O 2 SMIT02958 TCMID_I_31617 MOL000337 itcm_i_1822 1823 isolindleyin 87075-18-1 14345583 CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O 2 SMIT16043 TCMID_I_11493 itcm_i_1823 1824 helioscopinolide b 84799-32-6 10335933 CHEMBL451142 CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@@H](C4(C)C)O)C CC1=C2C=C3CCC4C(C(CCC4(C3CC2OC1=O)C)O)(C)C 0 SMIT14066 TCMID_I_9311 MOL013415 itcm_i_1824 1825 cleomin 3690-37-7 5315964 CC[C@]1(CNC(=S)O1)C CCC1(CNC(=S)O1)C 0 SMIT07327 TCMID_I_3828 MOL005597 itcm_i_1825 1826 gypenoside lv_qt 90058-56-3 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT10986 MOL009906 itcm_i_1826 1827 delphinidin-3-di-caffeoylrutinosido-5- glucoside SMIT01854 TCMID_I_23680 itcm_i_1827 1828 daphnodorin h 3-methyl ether CO[C@@H]6Cc5c(O)cc4OC3(c1ccc(O)cc1)Oc2cc(O)cc(O)c2C(=O)[C@]3(O)c4c5O[C@H]6c7ccc(O)cc7 4 cf_6008 TCMID_I_4654 itcm_i_1828 1829 1-(2,4-dihydroxy-6-methoxyphenyl)ethanone 3602-54-8 10965145 CC(=O)C1=C(C=C(C=C1OC)O)O CC(=O)C1=C(C=C(C=C1OC)O)O 1 SMIT07553 MOL005854 itcm_i_1829 1830 mansumbin-13(17)-en- 3,16-dione C[C@@]1(C)C(=O)CC[C@@]2(C)C1CC[C@]4(C)[C@@H]2CC/C3=C/C(=O)C[C@]34C 0 SMIT03531 MOL001052 itcm_i_1830 1831 (3r)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol 64474-51-7 10380176 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC 2 SMIT03040 MOL000438 itcm_i_1831 1832 3-(4-hydroxyphenyl)-trans-propenoicacid-2,3-dihydroxypropyl ester 5318320 CCC(=O)O/C(=C(\C(=O)O)/OC(=O)CC)/C1=CC=C(C=C1)O 1 SMIT15899 TCMID_I_10635 itcm_i_1832 1833 (2s,3r,4s,5s,6r)-2-[(1r,2r)-2-hydroxy-2-[(e,3s)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 104112-06-3 10023290 C[C@@H](/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 SMIT05753 MOL003723 itcm_i_1833 1834 (3s,5r,8r,9r,10r,13r,14r,17s)-17-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 19942-04-2 21575463 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C 0 SMIT12661 MOL011809 itcm_i_1834 1835 leucinol 7533-40-6 111307 CHEMBL1232141 CC(C)C[C@@H](CO)N CC(C)CC(CO)N 0 SMIT11693 MOL010687 itcm_i_1835 1836 wln: vh6 111-71-7 8130 CHEMBL18104 CCCCCCC=O CCCCCCC=O 0 SMIT03246 MOL000705 itcm_i_1836 1837 nerolido-3-Α-l-rhamnopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-[Α-l-rhamnopyranosyl(1?)]-Β-d-glucopyranoside [H].C=CC(C)(CC/C=C(C)/CC/C=C(C)\C)O[C@@H]2O[C@H](COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O[C@@H]4OC(C)C(O[C@@H]3OC(C)C(O)C(O)C3O)[C@H](O)[C@H]4O 0 SMIT13353 MOL012611 itcm_i_1837 1838 gossypetin-3-Β-d-(2-o-Β-d-glucopyranosidoglucopyranoside)-8-Β-d-glucopyranoside O=c5c(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c3ccc(O)c(O)c3)oc6c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c56 3 SMIT12782 MOL011952 itcm_i_1838 1839 oleuropein_qt 32619-42-4 5281544 CHEMBL1911053 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O 1 SMIT06973 MOL005177 itcm_i_1839 1840 albiflorin r1 C[C@]4(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]6CC(=O)C3(OC(=O)c2ccccc2)C[C+]57(O)[C@H]3C[C@]45[O+]67 1 SMIT04259 cf_497 TCMID_I_27333 MOL001911 itcm_i_1840 1841 subprogenin c 138822-65-8 C=C2[C@H]1CC[C@H](C1)[C@@H]2CC/C=C(C)/C 0 SMIT05706 MOL003669 itcm_i_1841 1842 cetyloxyethylene 822-28-6 69971 CCCCCCCCCCCCCCCCOC=C CCCCCCCCCCCCCCCCOC=C 0 SMIT13366 MOL012626 itcm_i_1842 1843 6' -sinapoylspinosin CO/C3=C/c2oc(c1ccc(O)cc1)cc(=O)c2CC3C4OC(CO)C(O)C(O)[C@H]4OC6O[C@H](COC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)C(O)C(O)C6O 3 SMIT13744 MOL013039 itcm_i_1843 1844 trans-4-hydroxycyclohexanc-1-carboxylic acid 151138 C1CC(CCC1C(=O)O)O 0 SMIT01054 TCMID_I_9952 MOL012324 itcm_i_1844 1845 5-phenyltridecane 4534-50-3 20633 CCCCCCCCC(CCCC)C1=CC=CC=C1 CCCCCCCCC(CCCC)C1=CC=CC=C1 1 cf_5464 TCMID_I_17123 MOL011467 itcm_i_1845 1846 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol 88095-81-2 137388 CHEMBL502202 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O 6 SMIT11632 MOL010611 itcm_i_1846 1847 curculigenin a 101618893 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O)O)C)C)O 0 SMIT06126 MOL004162 itcm_i_1847 1848 pelargonidin-3-o-glucoside 18466-51-8 443648 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT06652 MOL004800 itcm_i_1848 1849 2',4'-dihydroxy-7-methoxy-8-prenylflavan 331954-16-6 10759602 CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C 2 SMIT15117 TCMID_I_6001 itcm_i_1849 1850 methyl (e)-dodec-9-enoate 55030-26-7 5362755 CC/C=C/CCCCCCCC(=O)OC CCC=CCCCCCCCC(=O)OC 0 SMIT13588 MOL012862 itcm_i_1850 1851 Α-eudesmol 473-16-5 92762 CHEMBL3120654 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C 0 SMIT15351 TCMID_I_7512 itcm_i_1851 1852 imperialine-3Β-d-glucoside_qt [C@H]12[C@H]([C@H]3[C@@H](C2)[C@H]2[C@H](CC3)[C@]([C@H]3[N@@](C2)C[C@H](CC3)C)(C)O)CC(=O)[C@@H]2[C@@]1(CC[C@H](C2)O)C SMIT10696 MOL009584 itcm_i_1852 1853 agrimol b 55576-66-4 194000 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C(C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC 3 SMIT07839 MOL006182 itcm_i_1853 1854 caspicaosides g C=CC(C)(O)CC/C=C(C)/C(=C)OCC(OCOC(=O)[C@]18CC[C@](C)(C)C[C@H]1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)C(O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)C(O)[C@@H](O)[C@H]4O)[C@@](C)(C)C5CC[C@@]6(C)[C@]7(C)CC8O)[C@@H](O)[C@@H](C)[C@@H](C)O[C@@H]%12OC(C)[C@H](O[C@@H]%11OC[C@H]%10O[C@@H]9[C@H](O)C(O)COC9O[C@H]%10C%11O)[C@H](O)C%12O.C=CC(C)(O)CC/C=C(C)/C(=O)OCC9OC(OC(=O)[C@]16CC[C@](C)(C)C[C@H]1/C5=C/CC4[C@@]3(C)CC[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@](C)(C)C3CC[C@@]4(C)[C@]5(C)C[C@H]6O)[C@@H](O[C@@H]8OC(C)[C@H](O[C@@H]7OC[C@@H](O)[C@@H](O[C@H](OCCO)[C@H](O)CO)C7O)[C@H](O)C8O)[C@H](O)[C@@H]9O 0 cf_6431 itcm_i_1854 1855 3'-methoxyglabridin 5319439 CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C 2 SMIT06801 TCMID_I_13934 MOL004974 itcm_i_1855 1856 isolimonicacid (16?7)lactone SMIT16041 TCMID_I_11490 itcm_i_1856 1857 (r)-lavandulol 498-16-8 5464156 CC(=CC[C@@H](CO)C(=C)C)C CC(=CCC(CO)C(=C)C)C 0 SMIT07641 MOL005957 itcm_i_1857 1858 1-methyl naphthalene 90-12-0 7002 CHEMBL383808 CC1=CC=CC2=CC=CC=C12 CC1=CC=CC2=CC=CC=C12 2 SMIT19374 TCMID_I_31666 itcm_i_1858 1859 2-(1-hydroxyethyl)norbornadiene 548766 CC(C1=CC2CC1C=C2)O CC(C1=CC2CC1C=C2)O 0 SMIT13596 MOL012870 itcm_i_1859 1860 bicyclo[3. 1. 0]hex-2-ene,4-methyl-1-(1-methylethyl)- 28634-89-1 520384 CC1C=CC2(C1C2)C(C)C CC1C=CC2(C1C2)C(C)C 0 SMIT04721 MOL002499 itcm_i_1860 1861 3alpha,7alpha-dihydroxy-5-beta-cholanicacid itcm_i_1861 1862 ligupurpuroside a 147396-01-8 10440186 CHEMBL442944 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O 2 SMIT08152 TCMID_I_12811 MOL006548 itcm_i_1862 1863 (+)-methyl ganolucidate a 98665-13-5 [H][C@]1([C@H](C)CC(=O)CC(C)C(=O)OC)CC(O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC4.[H] 0 SMIT12063 MOL011127 itcm_i_1863 1864 solasonine_qt CC[C@H](O)C/C(C)=C/C[C@@H]2CCC1CCC13C[C@H](O[C@@H](C)NCC(C)C)C[C@H]23 0 SMIT08402 MOL006854|MOL008738 itcm_i_1864 1865 2-(p-tolyl)ethylamine 3261-62-9 76751 CHEMBL103299 CC1=CC=C(C=C1)CCN CC1=CC=C(C=C1)CCN 1 SMIT06393 MOL004473 itcm_i_1865 1866 (1r,2r)-2-dimethylamino-1-phenylpropan-1-ol 14222-20-9 5706040 C[C@H]([C@@H](C1=CC=CC=C1)O)N(C)C CC(C(C1=CC=CC=C1)O)N(C)C 1 SMIT10356 MOL009192 itcm_i_1866 1867 ilexside i methyl ester COC(=O)[C@]17CC[C@@H](C)[C@@](C)(O)[C@@H]1/C6=C/C[C@@H]5[C@@]4(C)CC[C@H](OC2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](C)[C@H](O)[C@H]3O)C(C)(C)[C@@H]4CC[C@@]5(C)[C@]6(C)CC7 0 cf_2643 TCMID_I_10984 itcm_i_1867 1868 (2s,3r)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one 480-20-6 122850 CHEMBL9323 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT03268 MOL000730 itcm_i_1868 1869 tmh 7785-70-8 82227 CHEMBL1236329 CC1=CC[C@@H]2C[C@H]1C2(C)C CC1=CCC2CC1C2(C)C 0 SMIT03079 MOL000485 itcm_i_1869 1870 laurifoline 7224-61-5 37834 C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C 2 SMIT06282 TCMID_I_12566 MOL004347 itcm_i_1870 1871 Α-phellandrene 2243-33-6 443160 CC1=CC[C@H](C=C1)C(C)C 0 SMIT17159 TCMID_I_17041 itcm_i_1871 1872 (2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one 41451-87-0 14376672 CHEMBL2087140 C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)O 0 SMIT09282 MOL007938 itcm_i_1872 1873 tnp00221 529-78-2 92795 CHEMBL1397610 C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 C=CCCN1CC2CC(C1)C3=CC=CC(=O)N3C2 1 SMIT08221 MOL006639 itcm_i_1873 1874 3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthrene-4-carbaldehyde 10107070 CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=O 2 SMIT09262 MOL007907 itcm_i_1874 1875 quercetin 3-o-beta-d-glucose-7-o-beta-d-gentiobioside itcm_i_1875 1876 trans-2-methyl cyclopentanol 25144-04-1 32804 C[C@@H]1CCC[C@H]1O CC1CCCC1O 0 SMIT02123 TCMID_I_24410 itcm_i_1876 1877 6-[(Α-apiofuranosyl-(1?)-o-Β-d-glucopyra-nosyl)oxyrubrofusarin] SMIT14340 TCMID_I_1514 itcm_i_1877 1878 pseudolaric acid e C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@]34/C=C(C(=O)O)\[C@@H](CC[C@@H]23)C4.CO 0 cf_5252 itcm_i_1878 1879 6Α,19Α-dihydroxyursolic acid CC5CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(O)[C@](C)(C)C1C(O)CC23C)[C@H]4C5(C)O 0 SMIT13320 MOL012576 itcm_i_1879 1880 escin ia TCMID_I_7360 itcm_i_1880 1881 filicin 4482-83-1 197044 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O 1 SMIT04833 MOL002622 itcm_i_1881 1882 phorbol-12-α-methylbutyrate-13-caprate CCCCCCCCCC(=O)O[C@@](C)(C)C4[C@H]3[C@H](OC(=O)[C@H](C)CC)[C@@H](C)[C@]2(O)[C@@H]1/C=C(C)\C(=O)[C@@]1(O)C/C(CO)=C\[C+]2C34 0 cf_271 TCMID_I_17174 itcm_i_1882 1883 methyl isopelletierine 820378 CC(=O)C[C@@H]1CCCCN1C 0 SMIT16652 TCMID_I_14526 itcm_i_1883 1884 thaloiphenine 24197663 CHEMBL1982937 C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C.[Cl-] 2 SMIT01726 TCMID_I_23380 itcm_i_1884 1885 adonitol 87-99-0 6912 CHEMBL96783 C([C@H](C([C@H](CO)O)O)O)O C(C(C(C(CO)O)O)O)O 0 SMIT06510 cf_1122 TCMID_I_645 MOL004621 itcm_i_1885 1886 2Α,3Α-dihydroxyurs-12-en-28-oic acid CC5CCC4(C(=O)O)CCC3(C)/C(=C\C[C@@H]2C1(C)CC(O)C(O)C(C)(C)[C@H]1CCC23C)C4C5C 0 SMIT13121 MOL012358 itcm_i_1886 1887 2,6-dimethylheptane 1072-05-5 14069 CC(C)CCCC(C)C CC(C)CCCC(C)C 0 SMIT11277 MOL010215 itcm_i_1887 1888 2,3-didehydro-2',7-dihydroxy-4'-methoxy-3(2',7-dihydroxy-4'-methoxyisoflavan-5'-yl)flavan C1(=CC=C2C(=C1)OC[C@@H](C2)C1=C(C=C(C(=C1)C1=C(C2=CC=C(C=C2O)OC)OC2=CC(=CC=C2C1)O)OC)O)O 4 SMIT05094 MOL002945 itcm_i_1888 1889 beta-fenchene 6427888 C[C@]12C[C@H](C=C1)C(C2)(C)C CC1(CC2(CC1C=C2)C)C 0 SMIT07183 TCMID_I_30957 MOL005422 itcm_i_1889 1890 cymbopogne 57789-30-7 102117096 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4[C@H](CC5)C(C)C)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4C(CC5)C(C)C)C)C)C)C)C 0 SMIT03299 MOL000773 itcm_i_1890 1891 asperpenoid CCO[C@H]1O[C@@H](CCC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H]12 0 SMIT03232 TCMID_I_27005 MOL000687 itcm_i_1891 1892 (2s,4s)-2,4-dimethyl-1,3-dioxane 766-20-1 13009 CC1CCOC(O1)C CC1CCOC(O1)C 0 SMIT11276 MOL010214 itcm_i_1892 1893 pingpeimine b 82851-52-3 134110 C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@H](CC4([C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@@]6([C@H]5CC4([C@@H]3CN2C1)O)C)O)O)O)O)(C)O CC1CCC2C(C3C(CC4(C5CC(C6CC(CCC6(C5CC4(C3CN2C1)O)C)O)O)O)O)(C)O 0 SMIT11253 TCMID_I_17371 MOL010188 itcm_i_1893 1894 (+)-alpha-curcumene 831446 3083834 CC1=CC=C(C=C1)[C@@H](C)CCC=C(C)C CC1=CC=C(C=C1)C(C)CCC=C(C)C 1 SMIT03393 MOL000890 itcm_i_1894 1895 phellochin 115334-04-8 14021541 C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT08033 TCMID_I_32645 MOL006413 itcm_i_1895 1896 withametelin e 101630647 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)CO CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)CO 0 SMIT12418 MOL011537 itcm_i_1896 1897 indican_qt 487-60-5 441564 CHEMBL2063300 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT12050 MOL011106 itcm_i_1897 1898 (+)-syringaresinol-o-beta-d-glucoside 7374-79-0 443024 CHEMBL1077080 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 2 SMIT10848 MOL009763 itcm_i_1898 1899 alphitotic acid 19533-92-7 12305768 CHEMBL511805 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O 0 SMIT08798 MOL007341 itcm_i_1899 1900 senbusine b C=[O+][C@@H]6[C@@H](OC)[C@H]1C[C@@H]5[C@@H](C1O)[C@]24[C@H](O)CC[C@]3(COC)C[NH+](CC)[C@H]2C(C[C@H]34)[C@@]56O 0 SMIT04652 TCMID_I_19688 MOL002403 itcm_i_1900 1901 (2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e)-16-[(1r,4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-benzofuran-6-ol 512-29-8 5281238 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O 0 SMIT11308 MOL010247 itcm_i_1901 1902 terchebulin 132854-40-1 16175789 C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O 8 SMIT17863 cf_2724 TCMID_I_20954 itcm_i_1902 1903 1,8-dimethyl-4-(1-methylenyl)-spiro(4,5)dec-7-ene 91751401 C[C@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)C 0 SMIT15170 TCMID_I_6372 itcm_i_1903 1904 mae 110-16-7 444266 CHEMBL539648 C(=C\C(=O)O)\C(=O)O C(=CC(=O)O)C(=O)O 0 SMIT04151 MOL001794 itcm_i_1904 1905 ico 771-50-6 69867 CHEMBL387527 C1=CC=C2C(=C1)C(=CN2)C(=O)O C1=CC=C2C(=C1)C(=CN2)C(=O)O 2 SMIT04106 MOL001737 itcm_i_1905 1906 mukurozioside ia_qt 103001-35-0 C/C(=C\CC/C(C)=C\COC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1O)C2OC3OC(C)C(O)C(O)C3O)CCCC(C)COC5OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C5OC6OC(C)C(O)C(O)C6O 0 SMIT11401 MOL010345 itcm_i_1906 1907 coumaroyltyramine 20375-37-5 5372945 CHEMBL64286 C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT03186 TCMID_I_40166 MOL000631 itcm_i_1907 1908 Α-terpinene 7461 CHEMBL449693 CC1=CCC(=CC1)C(C)C 0 SMIT17870 TCMID_I_20972 itcm_i_1908 1909 (e,5s,6s)-5-acetoxy-6-[(3r,5r,10s,13r,14r,17r)-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 103963-39-9 21637706 CHEMBL4129574 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C CC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C 0 SMIT12142 MOL011214 itcm_i_1909 1910 friedelan-3beta-ol 16844-71-6 119242 CHEMBL464649 C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O 0 SMIT02151 TCMID_I_24472 itcm_i_1910 1911 alisol a(b,c)monoacetate 18674-16-3 76336194 CHEMBL3121587 C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O CC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O 0 SMIT03366 MOL000851 itcm_i_1911 1912 (2s,3r,4s,5s,6r)-2-[4-[(1s,3ar,4s,6ar)-4-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 13991184 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC 2 SMIT05304 MOL003181 itcm_i_1912 1913 6-hydroxy coumarin-7-o-Β-d-glucopyranoside O=c3ccc2cc(O)c(OC1OC(CO)C(O)C(O)C1O)cc2o3 2 SMIT13419 MOL012683 itcm_i_1913 1914 casuariin 14035442 CHEMBL509562 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O 4 cf_500 TCMID_I_3302 MOL013230 itcm_i_1914 1915 pregna-5,16-dien-3β-ol-20-one 3-o-β-chacotrioside CC(=O)/C6=C/C[C@@]7(C)[C@@H]5C/C=C\4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]67C 0 cf_4217 itcm_i_1915 1916 (1r,2r,5r,6s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-(methoxymethyl)-5-methyl-4,8-dioxabicyclo[3.3.1]nonan-7-one 14428167 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)[C@H]5COC)C)CC=C6[C@@]3(C(=O)C=CC6)C 0 SMIT12383 MOL011498 itcm_i_1916 1917 wighteone 51225-30-0 5281814 CHEMBL393222 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C 3 SMIT05709 TCMID_I_22651 MOL003673 itcm_i_1917 1918 Β-amyrin palmitate 13915599 CHEMBL455449 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 SMIT14272 TCMID_I_1122 itcm_i_1918 1919 ganodericacid Ε SMIT15486 TCMID_I_8178 itcm_i_1919 1920 11-hydroxy-12-hydroisodaucenal 15109132 C[C@]12CC[C@@H]([C@@H]1CCC(=CC2)C=O)C(C)(C)O CC12CCC(C1CCC(=CC2)C=O)C(C)(C)O 0 SMIT15848 TCMID_I_10172 itcm_i_1920 1921 trans-chalcone itcm_i_1921 1922 cycloundecene(z) 13151-61-6 5362796 C1CCCC/C=C\CCCC1 C1CCCCC=CCCCC1 0 SMIT11119 MOL010046 itcm_i_1922 1923 zinc01849758 515-69-5 10586 CC1=CCC(CC1)C(C)(CCC=C(C)C)O CC1=CCC(CC1)C(C)(CCC=C(C)C)O 0 SMIT05622 MOL003572 itcm_i_1923 1924 z-leu-oh 2018-66-8 74840 CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1 CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1 1 SMIT06603 MOL004743 itcm_i_1924 1925 isoglycyrol 23013-86-7 124050 CHEMBL495063 CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C 4 SMIT06779 cf_2366 TCMID_I_11441 MOL004948 itcm_i_1925 1926 peumine SMIT02201 TCMID_I_24596 itcm_i_1926 1927 ganoderic acid p 112667-14-8 [H][C@@]34C/C=C/1C(CC[C@@]2(C)[C@@]1(C)[C@@H](OC(C)=O)C[C@]2(C=C)[C@H](C)[C@H](C/C=C(C)/C(=O)O)OC(C)=O)[C@@]3(C)CCCC4(C)C 0 SMIT12140 MOL011212 itcm_i_1927 1928 epimedoside c 44258783 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C 3 SMIT06338 TCMID_I_6963 MOL004413 itcm_i_1928 1929 24-methylenecycloartanol 1449-09-8 94204 CHEMBL376350 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 SMIT04249 MOL001901 itcm_i_1929 1930 tangshenoside 14135589 C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT18444 TCMID_I_23831 itcm_i_1930 1931 methylcimicifugoside_qt COc4cc(C[C@@H]3COC(c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(OC)c2)[C@H]3CO)ccc4O 2 SMIT07215 MOL005463 itcm_i_1931 1932 5-o-p-methoxy cinnamoyl scandoside methylester SMIT16490 TCMID_I_13888 itcm_i_1932 1934 blestrin b 14583572 COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O 4 SMIT07492 TCMID_I_2512 MOL005780 itcm_i_1934 1935 (25r)-26-o-Β-d-glucopyranosyl-22-hydroxy-furost-5(6)-ene-3Β,26-diol-3-o-Β-d-glucopyra-nosyl(1?)[Β-d-glucopyranosyl(1?)]-Β-d-glucopyranosyl(1?)-Β-d-galactopyranoside 122007880 CC(C1=CC=C(C=C1)S(=O)C)NC(=O)N2C[C@H]([C@@H](C2)C(F)(F)F)C(=O)O 1 SMIT15625 TCMID_I_8670 itcm_i_1935 1936 l-hydroxyproline itcm_i_1936 1937 (22e,24r)-ergosta-7,22-dien-3-one CC(C)C(C)/C=C/[C@@H](C)C4CCC3/C2=C/C[C@@H]1CC(=O)CC[C@]1(C)[C@H]2CC[C@@]34C 0 SMIT03318 TCMID_I_28164 MOL000797 itcm_i_1937 1938 bufogenin itcm_i_1938 1939 3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]-azukisapogenol_qt 82801-38-5 441909 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O 0 SMIT09209 MOL007850 itcm_i_1939 1940 uridine diphosphate 58-98-0 6031 CHEMBL130266 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O 1 SMIT13752 MOL013049 itcm_i_1940 1941 (3a)-3-hydroxy-urs-12-en-28-oic acid, methyl ester 915-32-2 636516 CHEMBL260673 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC 0 SMIT06996 MOL005204 itcm_i_1941 1942 belamcandin 78134-88-0 15290942 COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC)OC COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC)OC 3 SMIT00369 TCMID_I_23938 MOL003749 itcm_i_1942 1943 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-me 21627940 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 SMIT04305 MOL001974 itcm_i_1943 1944 7-hydroxycadalene 2102-75-2 608115 CHEMBL451475 CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O 2 SMIT07246 TCMID_I_9868 MOL005498 itcm_i_1944 1945 jujubasaponin iv_qt 146445-93-4 C/C(C)=C/CC6OC15CC4(CO1)[C@@H](CCC3C2(C)CCC(O)C(C)(C)C2CCC34C)[C@@H]5C6(C)O 0 SMIT13674 MOL012959 itcm_i_1945 1946 miltionone ii 5319836 C[C@H]1COC2=C1C(=O)C(=O)C3=C4CCCC(C4=C(C=C32)O)(C)C 1 cf_1866 TCMID_I_14855 itcm_i_1946 1947 1h-2,6-dioxacyclopent(cd)inden-1-one, 4-((acetyloxy)methyl)-5-(beta-d-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2as-(2aalpha,5alpha,7balpha))- 14259-45-1 84298 CHEMBL461910 CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT04032 MOL001652 itcm_i_1947 1948 feruloyl stigmasterol C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09450 MOL008122 itcm_i_1948 1949 1-hexoxyoctane 17071-54-4 519362 CCCCCCCCOCCCCCC CCCCCCCCOCCCCCC 0 SMIT12498 MOL011627 itcm_i_1949 1950 ganoderic acid df 57402147 CHEMBL1922169 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C 0 SMIT18314 TCMID_I_23177 itcm_i_1950 1951 strychninen-oxide 73393 CHEMBL138585 C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] 1 SMIT17809 TCMID_I_20395 itcm_i_1951 1952 flavone der. 5128-44-9 5281601 CHEMBL350958 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT05231 MOL003097 itcm_i_1952 1953 694-87-1 694-87-1 69667 C1CC2=CC=CC=C21 C1CC2=CC=CC=C21 1 SMIT11583 MOL010554 itcm_i_1953 1954 macranthoside b 146100-02-9 11693756 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT16395 cf_3381 TCMID_I_13296 itcm_i_1954 1955 4'-o-acetylloganicacid SMIT14152 TCMID_I_455 itcm_i_1955 1956 2-hexyloctan-1-ol 19780-79-1 545551 CCCCCCC(CCCCCC)CO CCCCCCC(CCCCCC)CO 0 SMIT12526 MOL011655 itcm_i_1956 1957 platycodin a 66779-34-8 46173910 CHEMBL1641861 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)OC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)OC(=O)C)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07750 TCMID_I_17516 MOL006072 itcm_i_1957 1958 1,2,3,4,6-penta-o-galloyl-Β-d-glucose 52238-31-0 O=C(OC[C@H]5O[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c3cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)C5OC(=O)c6cc(O)c(O)c(O)c6)c7cc(O)c(O)c(O)c75)[C@H]6OC(=O)c7cc(O)c(O)c(O)c7 SMIT08397 MOL006846|MOL006933 itcm_i_1958 1959 1-[1-oxo-7(3,4-methylenedioxyphenyl)-2 e,4 e,6 e-heptatrienyl]pyrrolidine 101637165 CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)C 0 SMIT17040 TCMID_I_16372 itcm_i_1959 1960 chrysosplenol-d 14965-20-9 5280699 CHEMBL491366 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC 3 SMIT02322 TCMID_I_24861 itcm_i_1960 1961 1-(3,4-dihydroxyphenyl)-2-hydroxyethanone 22134444 C1=CC(=C(C=C1C(=O)CO)O)O C1=CC(=C(C=C1C(=O)CO)O)O 1 SMIT08555 MOL007043 itcm_i_1961 1962 ho-glu-gly-gly-glu-gly-asp-gly SMIT02034 TCMID_I_24171 itcm_i_1962 1963 3-pentanol,2,3-dimethyl- 595-41-5 11685 CCC(C)(C(C)C)O CCC(C)(C(C)C)O 0 SMIT12532 MOL011661 itcm_i_1963 1964 physcion-8-o-beta-d-glucopyranoside 11968838 CC1=C(C2=C(C(=C1OC)O)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 SMIT04535 MOL002257 itcm_i_1964 1965 3-o-beta-d-glucopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-gluco-pyranosyl-(1-6)-beta-d-glucopyranosyl ester(vii) 16215660 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 SMIT18927 TCMID_I_25675 itcm_i_1965 1966 1-methyl-5-vinylphenanthrene-2,7-diol 137319-34-7 5316810 CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O 3 SMIT09259 MOL007903 itcm_i_1966 1967 1-(4-hydroxy-3-methoxyphenyl)-3,5-octane-diol 5318276 CCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O 1 cf_5067 TCMID_I_10447 itcm_i_1967 1968 acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(2-oxo-5h-furan-3-yl)ethyl]-1-decalinyl] ester 10022565 CHEMBL2436598 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C)OC(=O)C 0 SMIT12747 MOL011906 itcm_i_1968 1969 gypenoside lxxi_qt 109145-67-7 C=C(C)C(O)CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CCC(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C 0 SMIT11004 MOL009924 itcm_i_1969 1970 geranyl isobutyrate 2345-26-8 6086514 CC(C)C(=O)OC/C=C(\C)/CCC=C(C)C CC(C)C(=O)OCC=C(C)CCC=C(C)C 0 SMIT05958 MOL003961 itcm_i_1970 1971 7-hydroxy-8-methyl-4-vinyl-9,10-dihydrophenanthrene-1-carboxylic acid CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CC5[C@]3(C)CC[C@@H](O)[C@@](C)(CO)C3CCC456 0 SMIT07810 MOL006149 itcm_i_1971 1972 (4s,6s)-cis-carveol 7632-16-8 443177 CC1=CC[C@@H](C[C@@H]1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 SMIT04467 MOL002170 itcm_i_1972 1973 sinalbine 9601115 C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT17715 TCMID_I_19893 itcm_i_1973 1974 rhizonone 10800930 CC12CC3=C(C4C1C(=CC=C2)CO4)C(=O)C=CC3=O CC12CC3=C(C4C1C(=CC=C2)CO4)C(=O)C=CC3=O 0 SMIT17461 cf_6221 TCMID_I_18765 itcm_i_1974 1975 methyl platyconate a COC(=O)[C@@]%10(CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C[C@]9(C)[C@H]8C/C=C\7[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]6O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]5O)[C@@H](O)[C@H]6O)[C@H](O)C[C@@]7(C)[C@]8(C)CC[C@H]9%10 0 cf_3494 TCMID_I_14673 itcm_i_1975 1976 3-methoxy-10-methylenefuranogermacra-1- en-6-one C=C2/C=C\C[C@@H](OC)[C@H](C)CC(=O)c1c(C)coc1C2 1 SMIT03626 MOL001158 itcm_i_1976 1977 epi-kansenone 21629616 CHEMBL513851 C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT15258 TCMID_I_6938 itcm_i_1977 1978 chloramphenicol 56-75-7 5959 itcm_i_1978 1979 piperolein a 30505-92-1 11141599 CHEMBL1086887 C1CCN(CC1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3 1 SMIT17252 TCMID_I_17454 itcm_i_1979 1980 zinc03107553 35447-99-5 562415 C1C(C2=CC=CC=C21)O C1C(C2=CC=CC=C21)O 1 SMIT10661 MOL009543 itcm_i_1980 1981 oin 101-31-5 154417 CHEMBL1234973 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 1 SMIT03947 MOL001552 itcm_i_1981 1982 isobetanidin 2181-76-2 135612764 C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O 1 SMIT00653 cf_4016 TCMID_I_11247 MOL006657 itcm_i_1982 1983 d-3-o-methylinostiol 440079 COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O 0 SMIT04626 MOL002371 itcm_i_1983 1984 pedalitin 22384-63-0 31161 CHEMBL476314 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O 3 SMIT10929 TCMID_I_16746 MOL009847 itcm_i_1984 1985 deca-4,6-diynyl 3-methylbutanoate 29314-16-7 528753 CCCC#CC#CCCCOC(=O)CC(C)C 0 SMIT04970 MOL002785 itcm_i_1985 1986 (4s)-4-hydroxy-4-[(e,3s)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 189351-15-3 440244 CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C 0 SMIT13664 MOL012949 itcm_i_1986 1987 ginsenoside-rh4 174721-08-5 21599928 CHEMBL504029 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C 0 SMIT18938 TCMID_I_25704 MOL005347 itcm_i_1987 1988 2'-acetylangelicin 25152-84-5 5283349 CHEMBL443949 CCCCC/C=C/C=C/C=O CCCCCC=CC=CC=O 0 SMIT05641 TCMID_I_316 MOL003593 itcm_i_1988 1989 tetradec-8,10,12-triyne-6-ene-3-one 6244989 CCC(=O)CC/C=C/C#CC#CC#CC 0 SMIT17889 TCMID_I_21031 itcm_i_1989 1990 salutaridine 1936-18-1 5408233 CHEMBL404097 CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC 1 SMIT10479 MOL009334 itcm_i_1990 1991 2Α,19Α-dihydroxyursolicacid 124487412 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT15139 TCMID_I_6177 itcm_i_1991 1993 cynanogenin,b Cc1occc1/C4=C/CC3C(C/C=C\2C[C@@H](O)[C@H](O)C[C@@]23C)C(=O)O4 1 SMIT08421 TCMID_I_29298 MOL006881 itcm_i_1993 1994 23-epi-26-deoxyactein 501938-01-8 21668683 C[C@@H]1C[C@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12810 TCMID_I_27893 MOL011990 itcm_i_1994 1995 3'-o-acetyl-24-epi-7,8-didehydrocimigenol-3-o-Β-d-xyloside CC(=O)O[C@H]8[C@H](O)CO[C@H](OC7CCC16C[C@]1/5CCC4(C)[C@H]2C(C)CC3OC2(OC3[C@](C)(C)O)C(C)C4(C)C5=C\C[C@@H]6C7(C)C)C8O 0 SMIT12834 MOL012017 itcm_i_1995 1996 flavane-3,4-diol COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11305 MOL010243 itcm_i_1996 1997 propyl isopropyl disulfide 33672-51-4 118529 CCCSSC(C)C CCCSSC(C)C 0 SMIT17331 TCMID_I_17925 itcm_i_1997 1998 6-methoxy-7,8-methylenedioxy coumarin [H][C@@]4(C3/C=C\C(O)=C/2C(=O)c1c(O)cc(C(=O)O)cc1C(=O)C23)O[C@H](CO)[C@@H](C)[C@H](O)[C@H]4O 1 SMIT07439 TCMID_I_31568 MOL005718 itcm_i_1998 1999 c09092 514-62-5 442027 CHEMBL197308 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O 1 SMIT08609 MOL007107 itcm_i_1999 2000 chloromaloside_qt 132998-90-4 151155 CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC 0 SMIT05481 MOL003406 itcm_i_2000 2001 cyclolaudenol 511-61-5 101729 CHEMBL376381 C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 SMIT10258 TCMID_I_4502 MOL009076 itcm_i_2001 2002 2,2-dimethylcyclohexanol 1193-46-0 557637 CC1(CCCCC1O)C CC1(CCCCC1O)C 0 SMIT04236 MOL001888 itcm_i_2002 2003 zizyvoside i 11968326 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H](C)/C=C/C3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O 0 SMIT13679 cf_4226 TCMID_I_23003 MOL012967 itcm_i_2003 2004 7beta-(3-ethyl-cis-crotonoyloxy)-la-(2-methyl butyryloxy)-3,14-dehydro-z-notonipetralactone [C@H]1(C[C@H]([C@H]2[C@H](C1=C)[C@@H](C(=O)/C/2=C/C)OC(=C)[C@@H](CC)C)C(C)C)OC(=O)/C=C(/CC)\C SMIT11096 MOL010017 itcm_i_2004 2005 (22s)-cholest-5-ene-1β,3β,16β,22-tetraol-1-o-α-l-rhamnopyranosyl-16-o-β-d-glucopyranoside CC(C)CC[C@H](O)[C@@H](C)C6[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H]5[C@H]4C/C=C\3C[C@@H](O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]3(C)[C@@H]4CC[C@@]56C 0 cf_5642 itcm_i_2005 2006 (2r)-tridecan-2-ol 1653-31-2 15449 CCCCCCCCCCCC(C)O CCCCCCCCCCCC(C)O 0 SMIT11162 MOL010091 itcm_i_2006 2007 methyl undecenate 111-81-9 8138 CHEMBL1591973 COC(=O)CCCCCCCCC=C COC(=O)CCCCCCCCC=C 0 SMIT09474 MOL008150 itcm_i_2007 2008 chelerythrine 34316-15-9 2703 CHEMBL13045 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 4 SMIT04866 TCMID_I_3498 MOL002666 itcm_i_2008 2009 betulinic acid 64971 CHEMBL269277 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O 0 SMIT02567 cf_6429 TCMID_I_2334 itcm_i_2009 2010 arnebin 7 43043-74-9 98914 CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C 1 SMIT09098 MOL007719 itcm_i_2010 2011 phorbol-12-α-methylbutyrate-13-caprylenate C/C=C(C)/C(=O)O[C@@H]3[C@@H](C)[C@@]2(O)[C@@H](/C=C(CO)\C[C@]1(O)C(=O)/C(C)=C\[C@H]12)[C@H]4[C@]35C(C)(C)[O+2]45C(=O)CCCCCCC 0 cf_272 TCMID_I_17175 itcm_i_2011 2012 3-[3-[(2r,3s)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one 9851692 CHEMBL322782 C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O 2 SMIT09499 MOL008180 itcm_i_2012 2013 pedatisectine f 206757-32-6 12285902 CC1=CN=CC(=N1)C(C(C(CO)O)O)O CC1=CN=CC(=N1)C(C(C(CO)O)O)O 1 SMIT08486 MOL006952 itcm_i_2013 2014 11Β,13-dihydro-3-epizaluzanin c 44559655 CHEMBL518008 C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@H](C(=C)[C@@H]3[C@H]2OC1=O)O 0 SMIT15067 TCMID_I_5606 itcm_i_2014 2015 orientalin a CC(=O)O[C@@H](CO)[C@]3(C)/C=C\2CC[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]1(C)[C@@H]2CC3 0 cf_5483 TCMID_I_16177 itcm_i_2015 2016 isocorybulbine 22672-74-8 12310873 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)O CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)O 2 SMIT06174 MOL004214 itcm_i_2016 2017 isoleucyl-viline anhydride SMIT18518 TCMID_I_24082 itcm_i_2017 2018 paeonianiin e C[C@@H]6Oc9c(O)c(O)c2c%10C(=O)O[C@H]8[C@@H](OC(=O)c1cc(O)c(O)c(O)c12)[C@H]5OC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)OC[C@]5(O)OC(=O)c7cc(O)c(O)c6c7C8c9%10 5 SMIT17073 cf_509 TCMID_I_16508 itcm_i_2018 2019 (1r,3r,4r,5s,6s)-1-acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxybisabola-7(14),10-dien-2-one C=C([C@@H](C/C=C(C)/C)OC(=O)/C(C)=C\C)[C@H]2[C@H](O)[C@H]1O[C@@]1(C)C(=O)[C@@H]2OC(C)=O 0 cf_3710 TCMID_I_122 itcm_i_2019 2020 salvilenone 57517-08-5 389885 CHEMBL1997332 CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C 2 SMIT08593 TCMID_I_19202 MOL007085 itcm_i_2020 2021 acetoxyl oxokadsurane 49770118 C[C@H]1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@H]1C)OC(=O)C)OC)OC CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C)OC)OC 1 SMIT11596 MOL010567 itcm_i_2021 2022 phellodenol-c 612086-89-2 10879399 C/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/CO CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)CO 2 SMIT08036 MOL006416 itcm_i_2022 2023 cucurbitoside d 11156927 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O 2 SMIT14814 TCMID_I_4332 itcm_i_2023 2024 nardofuran 170651 CC1CCC=C2C1(C3C(C(C2=O)OC3(C)C)O)C 0 SMIT16807 TCMID_I_15261 itcm_i_2024 2025 5,9-tetradecadiyne 51255-61-9 142832 CCCCC#CCCC#CCCCC CCCCC#CCCC#CCCCC 0 SMIT05038 MOL002869 itcm_i_2025 2026 wln: vh2r 104-53-0 7707 CHEMBL440161 C1=CC=C(C=C1)CCC=O C1=CC=C(C=C1)CCC=O 1 SMIT04760 MOL002541 itcm_i_2026 2027 16-acetylkirenol 5315935 CC(=O)OCC([C@]1(CCC2C(=C1)CCC3C2(C[C@@H](C[C@@]3(C)CO)O)C)C)O 0 cf_5471 TCMID_I_445 itcm_i_2027 2028 2-bromododecane 13187-99-0 98299 CCCCCCCCCCC(C)Br CCCCCCCCCCC(C)Br 0 SMIT05220 MOL003086 itcm_i_2028 2029 23-o-acetylshengmanol 3-o-Α-l-arabinopyrano-side 10865257 C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O 0 SMIT14165 TCMID_I_512 itcm_i_2029 2030 tussilagone 104012-37-5 13919185 CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C 0 cf_3726 TCMID_I_22128 itcm_i_2030 2031 (2r)-1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutane-2,3-diol 673465 CHEMBL1395597 CC(C)([C@@H](COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O 3 SMIT09503 MOL008184 itcm_i_2031 2032 3,4-dimethylbenzaldehyde 5973-71-7 22278 CHEMBL3187739 CC1=C(C=C(C=C1)C=O)C CC1=C(C=C(C=C1)C=O)C 1 SMIT07319 MOL005589 itcm_i_2032 2033 cimicifoetiside a_qt C[C@](C)(O)C1OC27OC1CC[C@@H]2C6(C)CCC35CC34CC[C@H](OC(=O)O)C(C)(C)[C@@H]4CCC5C6(C)C7O 0 SMIT12860 MOL012046 itcm_i_2033 2034 methyl 2,4-dihydroxyphenylacetate 67828-42-6 105727 COC(=O)CC1=C(C=C(C=C1)O)O COC(=O)CC1=C(C=C(C=C1)O)O 1 SMIT12274 MOL011355 itcm_i_2034 2035 kushenol i 20832634 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT08180 TCMID_I_12358 MOL006585 itcm_i_2035 2036 1.3-dimethyl-4.8-dioxatricyclo[5.1.0.0(3.5)]octane-2,6-diol CC13OC1C(O)C2OC2(C)[C@H]3O 0 SMIT13593 MOL012867 itcm_i_2036 2037 corynoline TCMID_I_4116 MOL008636 itcm_i_2037 2038 kanzonols w CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT06670 MOL004820 itcm_i_2038 2039 astrasieversianin ix CC(=O)O[C@H]8[C@H](O)CO[C@@H](O[C@H]7CC[C@]16C[C@]14CC[C@]3(C)[C@@H]([C@@H]2CC[C@@H](C(C)(C)O)OC2)[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6C7(C)C)[C@@H]8O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O 0 cf_3144 TCMID_I_1947 itcm_i_2039 2040 20(s)-ginsenosiderh2 SMIT15579 TCMID_I_8436 itcm_i_2040 2041 goshuynic acid 5312409 CCCCC/C=C\C/C=C\CCCC(=O)O 0 SMIT02296 TCMID_I_24804 itcm_i_2041 2042 4-iodoindoline 939759-03-2 16244444 C1CNC2=C1C(=CC=C2)I C1CNC2=C1C(=CC=C2)I 1 SMIT04475 MOL002179 itcm_i_2042 2043 scopoletol 92-61-5 5280460 CHEMBL71851 COC1=C(C=C2C(=C1)C=CC(=O)O2)O COC1=C(C=C2C(=C1)C=CC(=O)O2)O 2 SMIT02726 TCMID_I_36360 MOL000040 itcm_i_2043 2044 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 301-19-9 5281693 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O 3 SMIT07315 MOL005576 itcm_i_2044 2045 neoglucobrassicin 5187-84-8 9576416 CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT04152 TCMID_I_15392 MOL001795|MOL011112 itcm_i_2045 2046 zn itcm_i_2046 2047 1Β-hydroxy-8Β-acetoxyisocosticacid methylester SMIT15798 TCMID_I_9755 itcm_i_2047 2048 anemarsaponin b_qt 139051-27-7 53462233 CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 SMIT06443 MOL004532|MOL004538 itcm_i_2048 2049 clemastanin b_qt 112747-98-5 10009802 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O 2 SMIT04198 MOL001845 itcm_i_2049 2050 5-methylol-3h-furan-2-one CC6(C)CC[C@]5(C(=O)O)CC[C@@]14C[C@]13CC[C@@H]2[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)C3C/C=C4/C5C6 0 SMIT12240 MOL011318 itcm_i_2050 2051 (1s,6r)-6-isopropyl-3-methyl-1-cyclohex-3-enol 55708-42-4 CC1=CCC(C(C1)O)C(C)C 0 SMIT05030 MOL002859 itcm_i_2051 2052 heptan 142-82-5 8900 CHEMBL134658 CCCCCCC CCCCCCC 0 SMIT04491 MOL002198 itcm_i_2052 2053 deapio-platycodin-d3 67884-05-3 70698190 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT07706 MOL006025 itcm_i_2053 2054 20-(r)-ginsenoside-rg2_qt 80952-72-3 75412551 CHEMBL3357159 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT12347 MOL011450 itcm_i_2054 2055 yadanzioside b 95258-18-7 72952 CC1=C(C(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09405 cf_5756 TCMID_I_22845 MOL008077 itcm_i_2055 2056 3r-claussequinone 332771 CHEMBL446542 COC1=CC(=O)C(=CC1=O)[C@H]2CC3=C(C=C(C=C3)O)OC2 COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2 1 SMIT05125 MOL002979 itcm_i_2056 2057 cornoside_qt 40661-45-8 11809239 C1=CC(C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(C=CC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT05386 MOL003289 itcm_i_2057 2058 isobrucine n-oxide 101532797 COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H](/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)[O-])OC COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)[O-])OC 1 SMIT05485 cf_4041 TCMID_I_31330 MOL003412 itcm_i_2058 2059 celogentin,b C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT08252 TCMID_I_28619 MOL006679 itcm_i_2059 2060 z-3',8',3'α,7'α-tetrahydro-6,3',7,7'α-diligustilide-8'-one CCCC=c1oc(=O)cc1CCOC(=O)[C@H]2/C=C\CC[C@@H]2[C@@H](C)C(=O)CCC 0 cf_1930 TCMID_I_21052 itcm_i_2060 2061 (2e,6e)-8-hydroxy-2,6-dimethylocta-2,6-dienal 11412603 C/C(=C\CO)/CC/C=C(\C)/C=O CC(=CCO)CCC=C(C)C=O 0 SMIT02761 MOL000083 itcm_i_2061 2062 licorice-saponin c2 118525-49-8 452864 C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C=CC6=C7CC(CCC7(CCC63C)C)(C)C(=O)O)C)C 0 SMIT06731 MOL004886 itcm_i_2062 2063 2-methyl-6-ethyl decane 62108-21-8 43923 CCCCC(CC)CCCC(C)C CCCCC(CC)CCCC(C)C 0 SMIT06761 MOL004922 itcm_i_2063 2064 12-methyl tetradecanoicacid methyl ester 23618376 CC[C@H](C)CCCCCCCCCCC(=O)OC 0 SMIT16717 TCMID_I_14736 itcm_i_2064 2066 poricoic acid d 151200-90-7 44424827 CHEMBL227056 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C1(C)CCC(=O)O 0 SMIT02924 TCMID_I_35833 MOL000293 itcm_i_2066 2067 oxydihydromorusin 62949-93-3 5481968 CHEMBL1719948 CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C 3 SMIT13456 TCMID_I_16434 MOL012722 itcm_i_2067 2068 (4r)-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11894 MOL010931 itcm_i_2068 2069 platygalacic acid SMIT02441 TCMID_I_25153 itcm_i_2069 2070 helminthosporin 518-80-9 97560 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O 2 SMIT06873 TCMID_I_9332 MOL005055 itcm_i_2070 2071 chlorogenic acid 327-97-9 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT05880 TCMID_I_23122 MOL003871 itcm_i_2071 2072 isorosmaricine SMIT16079 TCMID_I_11681 itcm_i_2072 2073 4-[(2s,3s,4r,5r)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 13870579 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 2 SMIT10413 MOL009253 itcm_i_2073 2074 xysmalogenin 508-92-9 12302371 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O CC12CCC(CC1=CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O 0 SMIT07417 TCMID_I_22840 MOL005693 itcm_i_2074 2075 maysin_qt 70255-49-1 194340 CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O 3 SMIT14026 MOL013370 itcm_i_2075 2076 sessilifoline b 72707199 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3)[C@@H]4[C@H]1OC(=O)[C@@H]4C CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C 0 SMIT10553 MOL009422 itcm_i_2076 2077 yuanhuanin 83133-14-6 179680 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O 3 SMIT01769 TCMID_I_23485 itcm_i_2077 2078 23-hydroxy-3Β-[(o-Α-l-rhamnopyranosyl-(1?)-o-[Β-d-glucopyranosyl-(1?)]-Α-l-arabinopyranosyl)oxy]lup-20(29)-en-28-oicacid 28-o-Α-l-rhamnopyranosyl-(1?)-o-281Β-d-glucopyranosyl-(1?)-Β-d-glucopyra-nosyl ester 10909416 CHEMBL509384 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT15910 TCMID_I_10673 itcm_i_2078 2079 dla 10326-41-7 61503 CHEMBL358850 C[C@H](C(=O)O)O CC(C(=O)O)O 0 SMIT04569 MOL002301 itcm_i_2079 2080 2-iodo-2-methylbutane 594-38-7 11665 CCC(C)(C)I CCC(C)(C)I 0 SMIT13376 MOL012637 itcm_i_2080 2081 ethacrolein 922-63-4 70203 CHEMBL4085512 CCC(=C)C=O CCC(=C)C=O 0 SMIT07639 MOL005954 itcm_i_2081 2082 (z,z)-alpha-farnesene 28973-99-1 5317320 CC(=CCC/C(=C\C/C=C(/C)\C=C)/C)C CC(=CCCC(=CCC=C(C)C=C)C)C 0 SMIT07161 MOL005391 itcm_i_2082 2083 mudanpioside-h 231280-71-0 71457654 CHEMBL2205290 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O 2 SMIT08829 TCMID_I_28728 MOL007381 itcm_i_2083 2084 isoamyl benzoate 94-46-2 7193 CHEMBL2260711 CC(C)CCOC(=O)C1=CC=CC=C1 CC(C)CCOC(=O)C1=CC=CC=C1 1 SMIT11317 MOL010257 itcm_i_2084 2085 curmadione 42608153 CCC(=O)CC1=CCC(=C(C)C)C(=O)CC1C CCC(=O)CC1=CCC(=C(C)C)C(=O)CC1C 0 SMIT06206 MOL004256 itcm_i_2085 2086 11-oxomogroside ?126105-11-1 71307404 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC(=O)[C@]6([C@H]5CC=C7[C@@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(=O)C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C 0 SMIT11137 MOL010066 itcm_i_2086 2087 n-allomatrine 641-39-4 7000681 CHEMBL383443 C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1 C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1 0 SMIT08182 MOL006587 itcm_i_2087 2088 (2r,3r,4s,5s,6r)-2-[[(3s,8s,9r,10r,11r,13r,14s,17r)-11-hydroxy-17-[(2r,5r)-6-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl 130567-83-8 24720988 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C 0 SMIT11209 MOL010139 itcm_i_2088 2089 rikacid sa 108-30-5 7922 CHEMBL1370164 C1CC(=O)OC1=O C1CC(=O)OC1=O 0 SMIT08933 MOL007518 itcm_i_2089 2090 butyl butyryllactate 7492-70-8 24114 CCCCOC(=O)C(C)OC(=O)CCC CCCCOC(=O)C(C)OC(=O)CCC 0 SMIT06990 MOL005197 itcm_i_2090 2091 andrographidine b_qt 13963776 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O)O)OC 3 SMIT09539 MOL008222 itcm_i_2091 2092 meteloidine 5281864 C/C=C(\C)/C(=O)OC1CC2[C@@H]([C@@H](C(C1)N2C)O)O CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O 0 SMIT12406 TCMID_I_13812 MOL011523 itcm_i_2092 2093 isostemonidine 181709 CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC 0 SMIT02132 TCMID_I_24430 itcm_i_2093 2094 rubia akane ra-viii COc5ccc(C[C@H]3[C@@H](C)NC(=O)C(=O)N(C)[C@H]4Cc1ccc(cc1)Oc2cc(ccc2OC)C[C@@H](C(=O)N[C@H](C)C(=O)NC([C@H](C)O)C(=O)N3C)N(C)C4=O)cc5 3 cf_4527 itcm_i_2094 2095 3,5-o-dicaffeoylquinic acid [C@@H]1([C@@H]([C@@H](C[C@@](C1)(C(=O)O)O)OC(=O)/C=C\C1=CC=C(C(=C1)O)O)O)OC(=O)/C=C/C1=CC=C(C(=C1)O)O SMIT11108 MOL010033 itcm_i_2095 2096 beta-caryophyllene alcoholsigma-cadinene SMIT18455 TCMID_I_23882 itcm_i_2096 2097 3'(s)-acetoxy-4'(r)-hydroxy-3',4'-dihydroxanthyletin 5320881 CC(=O)O[C@H]1[C@@H](C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)O 2 SMIT18839 TCMID_I_25359 MOL013086 itcm_i_2097 2098 (-)-epigallocatechin-3-gallate 989-51-5 65064 CHEMBL297453 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT08383 TCMID_I_23283 MOL006821 itcm_i_2098 2099 cynapanoside c 176142 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O 0 SMIT07354 MOL005628 itcm_i_2099 2100 (e)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one C/C3=C\C[C@@]1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT06743 MOL004898 itcm_i_2100 2101 przewaquinone c 96839-29-1 126071 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O 2 SMIT08579 TCMID_I_26430 MOL007069 itcm_i_2101 2102 rhein diglucoside O=C(O)c5cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c4c(=O)c3c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cccc3c(=O)c4c5 2 SMIT04544 TCMID_I_18745 MOL002267 itcm_i_2102 2103 histidine TCMID_I_24413 itcm_i_2103 2104 1553-41-9 1553-41-9 5282847 CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O 0 SMIT11636 MOL010617 itcm_i_2104 2105 yadanzioside k 101559-98-2 134715121 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09423 cf_5765 TCMID_I_22854 MOL008095 itcm_i_2105 2106 1,5-dimethyl-6-methylethenylspiro[2.4]heptane C=CC1(C)C[C@]12CC(C)C(C)C2 0 SMIT13167 MOL012413 itcm_i_2106 2107 saccharic acid 87-73-0 33037 CHEMBL1794737 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O 0 SMIT12467 MOL011591 itcm_i_2107 2108 agroclavin 548-42-5 73484 CHEMBL449081 CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C 2 SMIT07050 MOL005266 itcm_i_2108 2109 campesterol-3-o-Β-d-(6-o-oleyl)glucopyranoside CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]5O[C@@H](O[C@@H]4CC[C@]1(C)/C(=C\C[C@@H]2C1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]23)C4)[C@H](O)[C@@H](O)[C@@H]5O 0 SMIT03764 MOL001324 itcm_i_2109 2110 3β-[(o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid o-β-d-glucopyranosyl ester C[C@@H]%10O[C@@H](O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]7CC[C@]6(C)[C@H]5C/C=C\4[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@@]4(C)[C@]5(C)CC[C@H]6C7(C)C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@@H]9O)[C@H]%10O 0 cf_5295 itcm_i_2110 2111 macrocyclic spermine SMIT01997 TCMID_I_24072 itcm_i_2111 2112 nsc405997 22513-81-1 347359 CHEMBL470773 C(CCCCCCCCCCCO)CCCCCCCCCCO C(CCCCCCCCCCCO)CCCCCCCCCCO 0 SMIT08512 MOL006988 itcm_i_2112 2113 inumakilactone e 37886-71-8 5318451 CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O 1 SMIT06072 TCMID_I_11115 MOL004097 itcm_i_2113 2114 ferulic acid-Β-d-glucoside COc2ccc(/C=C\C(=O)O[C@@H]1OC(CO)C(O)C(O)C1O)cc2O 1 SMIT12841 MOL012027 itcm_i_2114 2115 1-carvone TCMID_I_35851 itcm_i_2115 2116 thiole 110-02-1 8030 CHEMBL278958 C1=CSC=C1 C1=CSC=C1 1 SMIT09022 MOL007624 itcm_i_2116 2117 vitamin a 68-26-8 445354 TCMID_I_23236 MOL005567 itcm_i_2117 2118 2,3-dicresol 526-75-0 10687 CHEMBL1490403 CC1=C(C(=CC=C1)O)C 1 SMIT15045 TCMID_I_5441 itcm_i_2118 2119 pseudo-ginsenoside f11_qt 69884-00-0 21633072 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13583 MOL012857 itcm_i_2119 2120 daucosterol palmitate COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11373 MOL010314|MOL010418 itcm_i_2120 2121 8- (o-methyl-p-coumaroyl) -harpagide SMIT02066 TCMID_I_24270 itcm_i_2121 2122 isoschaftoside 52012-29-0 3084995 CHEMBL2437365 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 SMIT06789 cf_2435 TCMID_I_11694 MOL004958 itcm_i_2122 2123 indican glucoside 92769 C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 SMIT15939 TCMID_I_11012 itcm_i_2123 2124 3,4-dimethylbiphenyl 925473 20492 CC1=C(C=C(C=C1)C2=CC=CC=C2)C CC1=C(C=C(C=C1)C2=CC=CC=C2)C 2 SMIT07437 MOL005715 itcm_i_2124 2126 pterosetrone SMIT18619 TCMID_I_24454 itcm_i_2126 2127 胡萝卜素 7235-40-7 5280489 CHEMBL1293 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C 0 SMIT18514 TCMID_I_24067 itcm_i_2127 2128 scabioside a SMIT19565 TCMID_I_25328 itcm_i_2128 2129 deucosterol 83-48-7 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT02059 TCMID_I_24249 itcm_i_2129 2130 saikosaponin q2 11968913 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7C[C@](CCC7([C@@H](C[C@]65C)O)CO)(C)CCO)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 cf_1153 TCMID_I_19143 itcm_i_2130 2131 ginsenosiderg2 52286-74-5 21599924 CHEMBL505747 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT15573 TCMID_I_8430 itcm_i_2131 2132 terpinen-4-ol 562-74-3 11230 CHEMBL507795 CC1=CCC(CC1)(C(C)C)O CC1=CCC(CC1)(C(C)C)O 0 SMIT02624 TCMID_I_30325 itcm_i_2132 2133 4h-dibenzo(de,g)quinoline-1,11-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (s)- 517-56-6 160500 CHEMBL227965 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC 2 SMIT06163 MOL004201 itcm_i_2133 2134 concanavalin a 11028-71-0 SMIT01976 TCMID_I_24008 itcm_i_2134 2135 14-heptacosanol 32116-10-2 3084559 CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O 0 SMIT15717 TCMID_I_9368 itcm_i_2135 2136 lysimachigenoside d_qt CC5(C)C[C@@H]4/C3=C/CC2C1(C)CCC(O)C(C)(C)C1CCC2(C)C3(C)CC(O)C4(CO)C(O)C5O 0 SMIT12733 MOL011891 itcm_i_2136 2137 butyrone 123-19-3 31246 CCCC(=O)CCC CCCC(=O)CCC 0 SMIT13901 MOL013216 itcm_i_2137 2138 artepillin c 72944-19-5 5472440 CHEMBL456309 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C 1 SMIT08184 TCMID_I_1808 MOL006589 itcm_i_2138 2139 proliferin 152469-17-5 6442254 C/C/1=C/CC/C(=C\C[C@]2([C@H](C/C=C(\[C@H](CC1)O)/C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)COC(=O)C)C)C 0 SMIT13738 TCMID_I_17890 MOL013032 itcm_i_2139 2140 periplocoside f 119902-17-9 148048 CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O 0 SMIT07400 cf_5614 TCMID_I_16936 MOL005676 itcm_i_2140 2141 1-(1,6,8-trihydroxy-3-methyl-2-naphthyl)ethanone 23566-96-3 100753 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT04636 MOL002382 itcm_i_2141 2142 dehydrobruceine b 53730-90-8 101967133 CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC 0 SMIT02216 TCMID_I_24626 itcm_i_2142 2143 5,4'-dihydroxyflavone-6-c-Β-d-glycosyl-rhamnoside-7-o-glycoside 5316779 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 SMIT15107 TCMID_I_5895 itcm_i_2143 2144 berbarmine 478-61-5 10170 CHEMBL1198334 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC 4 SMIT02044 TCMID_I_24200 itcm_i_2144 2145 eriojaposides a C/C1=C/C(=O)CC(C)(C)C1/C=C/[C@@H](C)O[C@@H]3OC(CO[C@H]2OCC(O)C(O)C2O)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT13329 MOL012585 itcm_i_2145 2146 Β-santalol 11031-45-1 12315259 C/C(=C\CC[C@]1([C@H]2CC[C@H](C2)C1=C)C)/CO 0 SMIT17580 TCMID_I_19292 itcm_i_2146 2147 tercatain 103744-87-2 14411426 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 4 SMIT08379 TCMID_I_20953 MOL006817 itcm_i_2147 2148 norkurarinol 52483-01-9 12146484 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O 2 cf_3625 TCMID_I_15760 itcm_i_2148 2149 zinc02090576 COc4cc([C@@H]1OCC2C1COC2c3cc(OC)c(O)c(OC)c3)cc(O)c4O 2 SMIT07600 MOL005907 itcm_i_2149 2150 selinane 30824-81-8 35524 CC1CCCC2(C1CC(CC2)C(C)C)C CC1CCCC2(C1CC(CC2)C(C)C)C 0 SMIT17658 cf_1339 TCMID_I_19670 itcm_i_2150 2151 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropylbenzoate COc2cc(CC(=O)COC(=O)c1ccccc1)ccc2O 2 SMIT12984 MOL012191 itcm_i_2151 2152 polyporusterone,a 141360-88-5 10814524 C[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O 0 SMIT03328 TCMID_I_30290 MOL000809 itcm_i_2152 2153 saponarin_qt 20310-89-8 441381 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT12052 MOL011115 itcm_i_2153 2154 3beta-hydroxy-24-methylene-8-lanostene-21-oic acid 73402 CHEMBL179188 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O 0 SMIT02920 MOL000287 itcm_i_2154 2155 korsevinine 27336-00-1 101306751 CC1CC2C(=NC1O2)C(C)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C CC1CC2C(=NC1O2)C(C)C3CCC4C3(CCC5C4CC(=O)C6C5(CCC(C6)O)C)C 0 SMIT10701 cf_1411 TCMID_I_12274 MOL009590 itcm_i_2155 2156 reseratrol SMIT02136 TCMID_I_24437 itcm_i_2156 2157 oxychelerythrine 28342-33-8 147279 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC 4 SMIT06909 TCMID_I_16432 MOL005105 itcm_i_2157 2158 kaempferol,3-o-b-d-glucuronide C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT08776 TCMID_I_29838 MOL007314 itcm_i_2158 2159 koelreuteria saponin a C/C(C)=C\CC[C@H](C)C1C[C@H](O)/C=C\[C@H]1O 0 SMIT06043 TCMID_I_31404 MOL004062 itcm_i_2159 2160 oleanolicacid-3-o-Β-d-glucopyranosyl(1?)-Β-d-glucopyranosyl(1?)-Β-d-xylopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-Α-l-arabi-nopyranoside 100928192 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O 0 SMIT16979 TCMID_I_16046 itcm_i_2160 2161 15-epileopersin c 15548655 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C)O CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)O 0 SMIT15263 TCMID_I_6946 itcm_i_2161 2162 harpagide acetate CC(=O)OC2(C)CC(O)C3(O)/C=C\OC(O[C@H]1OC(CO)C(O)C(O)C1O)C23 0 SMIT13089 MOL012320 itcm_i_2162 2163 5,5'-bivanillin 2092-49-1 95086 CHEMBL41304 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O 2 SMIT12983 MOL012190 itcm_i_2163 2164 methyl trisulfide 3658-80-8 19310 CSSSC CSSSC 0 SMIT09026 MOL007628 itcm_i_2164 2165 serratagenic acid 6488-64-8 21594175 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C(=O)O)C)C)C 0 SMIT11791 MOL010800 itcm_i_2165 2166 (+)-octahydro-4,8,8,9-tetramethyl-1,4-methanoazulen-7(1h)-one O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@H]2O 1 SMIT05507 MOL003442 itcm_i_2166 2167 1,2,6-tri-o-galloyl-beta-d-glucopyranoside 10077822 CHEMBL450636 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT02659 TCMID_I_24041 itcm_i_2167 2168 (+)-syringaresinol-di-o-Β-d-glucosid 39432-56-9 71312557 CHEMBL2442731 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT11644 MOL010627 itcm_i_2168 2169 pisol 112-53-8 8193 CHEMBL24722 CCCCCCCCCCCCO CCCCCCCCCCCCO 0 SMIT03668 MOL001218 itcm_i_2169 2170 hydroginkgol 501-24-6 68146 CHEMBL34689 CCCCCCCCCCCCCCCC1=CC(=CC=C1)O CCCCCCCCCCCCCCCC1=CC(=CC=C1)O 1 SMIT09625 MOL008317 itcm_i_2170 2171 3-[[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 79-83-4 5748353 CHEMBL1741144 CC(C)(CO)[C@@H](C(=O)NCCC(=O)O)O CC(C)(CO)C(C(=O)NCCC(=O)O)O 0 SMIT07160 MOL005390 itcm_i_2171 2172 kutkoside 35988-27-3 182265 COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O 1 cf_2859 TCMID_I_12372 itcm_i_2172 2173 cnidimol e 144074-90-8 O=c4c(O)c(c1ccc(O)cc1)oc5cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)c(O[C@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT05649 TCMID_I_26685 MOL003603 itcm_i_2173 2174 mangiferolicacid 101259472 CC(=O)CCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC[Si](C)(C)C)COCC8=CC=CC=C8)COCC9=CC=CC=C9)NC(=O)C)O)O 6 SMIT16427 TCMID_I_13475 itcm_i_2174 2175 4,5-epoxy-12-hydroxy-1(10),7(11)-germacradien-8-one [H][C@@]23CC/C1=C/C(=O)CC[C@]1(C)[C@@]2([H])[C@H](O)C[C@]4(C)/C(=C\C)C(=O)C[C@@]34[H] 0 SMIT06264 MOL004325 itcm_i_2175 2176 atracty lentrid SMIT19100 TCMID_I_30637 itcm_i_2176 2177 bis-2-ethyl-hexyl-phthalate 7057919 CHEMBL402794 CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC 1 SMIT19107 TCMID_I_30667 itcm_i_2177 2178 2,4,6-trihydroxyacetophenone-2,4-di-o-Β-d-glucopyranoside SMIT18003 TCMID_I_21666 itcm_i_2178 2179 2'beta-deacetylaustrospicatine SMIT19012 TCMID_I_26035 itcm_i_2179 2180 isotanshinone ii 98249-39-9 44425166 CHEMBL227131 CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O 3 SMIT08611 TCMID_I_11727 MOL007111 itcm_i_2180 2181 24-methylcholesta-7,22-dien-3belta-ol 15481153 C[C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT00959 TCMID_I_25510 MOL009614 itcm_i_2181 2182 6-hydroxy-7-methylesculetin 23704348 CC1=CC(=O)OC2=CC(=C(C=C12)O)OCC(=O)[O-].[Na+] 2 SMIT01702 TCMID_I_23315 itcm_i_2182 2183 1-carboxy-2-(3,4-dihydroxyphenyl)ethyl-(e)-3-{3-hydroxy-4-[(e)-1-methoxycarbonyl-2-(3,4-dihydroxyphenyl)-ethenoxy]}propenoate COC(=O)/C(=C/c1ccc(O)c(O)c1)Oc3ccc(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)cc3O 3 SMIT12682 MOL011834 itcm_i_2183 2184 sapindoside e 32619-52-6 CC%14OC(OCC%13OC(OC%11COC(OC%10C(O)C(C)OC(OC1C(O)C(O)COC1OC(=O)C29CCC(C)(C)CC2C8CCC7C6(C)CCC(OC3OCC(O)C(O)C3OC5OC(C)C(O)C(OC4OCC(O)C(O)C4O)C5O)C(C)(CO)C6CCC7(C)C8(C)CC9)C%10O)C(O)C%11O)C(OC%12OC(CO)C(O)C(O)C%12O)C(O)C%13O)C(O)C(O)C%14O 0 SMIT11419 TCMID_I_19305 MOL010363 itcm_i_2184 2185 6-oxooctanoic acid 4233-57-2 77914 CCC(=O)CCCCC(=O)O CCC(=O)CCCCC(=O)O 0 SMIT11884 MOL010920 itcm_i_2185 2186 (1s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 108529-23-3 C[C@]1([C@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C)O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)C)C)C)(CC1)C(=O)O)O)C 0 SMIT09332 MOL007993 itcm_i_2186 2187 sapogenol c 595-14-2 3083637 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C 0 SMIT10826 MOL009740 itcm_i_2187 2188 gamma-calacorene 24048-45-1 14038842 C[C@H]1CC=C(C2=C1C=CC(=C2)C)C(C)C CC1CC=C(C2=C1C=CC(=C2)C)C(C)C 1 SMIT06034 TCMID_I_30718 MOL004050 itcm_i_2188 2189 taxaxerone SMIT18496 TCMID_I_24014 itcm_i_2189 2190 oxalicacid 16213469 [13C](=O)([13C](=O)O)O.O.O 0 SMIT17023 TCMID_I_16274 itcm_i_2190 2191 caryophyllenyl alcohol 4586-22-5 91704770 CC1CCC(/C(=C\CC2C1CC2(C)C)/C)O CC1CCC(C(=CCC2C1CC2(C)C)C)O 0 SMIT11911 MOL010948 itcm_i_2191 2192 anhydrocinnzeylanine 131752069 CC1CCC2(C3(CC(=O)OC2(C1OC(=O)C)C4(C3(CC(=C4C)C(C)C)O)O)C)O CC1CCC2(C3(CC(=O)OC2(C1OC(=O)C)C4(C3(CC(=C4C)C(C)C)O)O)C)O 0 SMIT14312 cf_2686 TCMID_I_1263 itcm_i_2192 2193 pehllopterin 2543-94-4 98608 CHEMBL452751 CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C 3 SMIT01720 TCMID_I_23368 itcm_i_2193 2194 1,2,3,6-tetra-o-galloyl-Β-d-glucose 79886-50-3 73178 CHEMBL449947 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT07220 MOL005468 itcm_i_2194 2195 5-ene-methyl-7,12-didehydroxy-cholate-3-o-β-d-glucopyranoside COC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]3C/C=C\2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)[C@H]3CC[C@]45C 0 cf_4807 TCMID_I_6797 itcm_i_2195 2196 pentagalloylglucose 14937-32-7 65238 CHEMBL382408 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 5 SMIT10273 MOL009092 itcm_i_2196 2197 ginsenoside rg1 22427-39-0 441923 CHEMBL501637 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT02544 cf_6984 TCMID_I_8429 itcm_i_2197 2198 lucidenicacid d1 87918569 CC(C)C(C(C(=O)NCCCNC(C(C1C(C([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCN(C(=N)N)O 1 SMIT16346 TCMID_I_13020 itcm_i_2198 2199 nk 32912 6998 CHEMBL108925 C1=CC=C(C(=C1)C=O)O C1=CC=C(C(=C1)C=O)O 1 SMIT11593 MOL010564 itcm_i_2199 2200 coniferylfcrulate 63644-62-2 6441913 CHEMBL3823769 COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT04486 MOL002192 itcm_i_2200 2201 dianoside g 96333-09-4 125937 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C 0 SMIT05573 TCMID_I_5363 MOL003514 itcm_i_2201 2202 beta-globulin SMIT02589 TCMID_I_24218 itcm_i_2202 2203 turgeniifolin c C/C(C)=C\C(=O)O[C@@H]3[C@@H](O)c1c(ccc2ccc(=O)oc12)OC3(C)C 2 SMIT18113 cf_4494 TCMID_I_22105 itcm_i_2203 2204 tpbo 1896-62-4 637759 CHEMBL73639 CC(=O)/C=C/C1=CC=CC=C1 CC(=O)C=CC1=CC=CC=C1 1 SMIT04524 MOL002242 itcm_i_2204 2205 baohuoside ? CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 0 SMIT06324 MOL004397 itcm_i_2205 2206 tetranap 119-64-2 8404 CHEMBL1575635 C1CCC2=CC=CC=C2C1 C1CCC2=CC=CC=C2C1 1 SMIT12506 MOL011635 itcm_i_2206 2207 3-[(3as,4r,5r,8ar)-4-hydroxy-5,7-dimethyl-3-methylene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetate 33627-41-7 75528891 CHEMBL3596684 CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C 0 SMIT06066 MOL004090 itcm_i_2207 2208 wilforlide b 84104-70-1 174362 CHEMBL484854 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C 0 SMIT05312 TCMID_I_22667 MOL003190 itcm_i_2208 2209 sessilistemonamine b CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10555 MOL009424 itcm_i_2209 2210 amantadine hydrochloride 665-66-7 64150 itcm_i_2210 2211 asperulosidic acid 25368-11-0 11968867 CHEMBL460030 CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT11613 TCMID_I_30635 MOL010592 itcm_i_2211 2212 (1s,3e,7e,11s)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 19888-34-7 10704181 CHEMBL3120651 C/C/1=C\CC(/C=C/C[C@@]2([C@H](O2)CC1)C)(C)C CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C 0 SMIT03431 MOL000939 itcm_i_2212 2213 gomisin r 11516888 CHEMBL465720 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]([C@H]1C)O)OCO5)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)O)OCO5)OC)OC)OCO3 2 SMIT10176 TCMID_I_8923 MOL008978 itcm_i_2213 2214 cis-beta-ocimene 3338-55-4 5320250 CC(=CC/C=C(/C)\C=C)C CC(=CCC=C(C)C=C)C 0 SMIT03581 MOL001110 itcm_i_2214 2215 22-hydroxy-25(r,s)-furost-5-en-12-on-3Β,22,26-triol 26-o-Β-d-glucopyranoside SMIT15842 TCMID_I_10133 itcm_i_2215 2216 polygalacic acid 22338-71-2 161388 C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C 0 SMIT07745 TCMID_I_25027 MOL006066|MOL013290 itcm_i_2216 2217 quinine TCMID_I_18410 itcm_i_2217 2218 irisolidone 2345-17-7 5281781 CHEMBL265945 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O 3 SMIT07608 TCMID_I_11168 MOL005916 itcm_i_2218 2219 1,2,6-tri-o-galloyl-glucose 440308 CHEMBL447974 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 SMIT19512 TCMID_I_32108 itcm_i_2219 2220 10,13-octadecadienoic acid ethyl ester CCCC/C=C/C/C=C/CCCCCCCCC(=O)OCC 0 cf_1571 itcm_i_2220 2221 12-oxoarundoin 4555-59-3 101280159 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C 0 SMIT10503 TCMID_I_16283 MOL009360 itcm_i_2221 2222 sophoraflavanone g 118975916 CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)/C)C 2 SMIT17753 TCMID_I_20070 itcm_i_2222 2223 ardisianoside j 932018-36-5 16109783 CHEMBL374984 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]89[C@@H]1C[C@@](CC[C@@]1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)C(=O)O9)(C)C=O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)C(=O)O9)O)C)C)C)CO)O)O)O)O)O 0 SMIT11993 TCMID_I_26132 MOL011036 itcm_i_2223 2224 coriandrin 116408-80-1 119586 CC1=CC2=CC3=C(C=CO3)C(=C2C(=O)O1)OC CC1=CC2=CC3=C(C=CO3)C(=C2C(=O)O1)OC 3 SMIT12950 MOL012152 itcm_i_2224 2225 2,6-dimethyl-1,3,5,7-octatetraene, e,e- 460-01-5 5368451 CC(=C)/C=C/C=C(\C)/C=C CC(=C)C=CC=C(C)C=C 0 SMIT05935 MOL003935 itcm_i_2225 2226 [2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 99-17-2 92735 C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O 2 SMIT03807 MOL001370 itcm_i_2226 2227 11-oxomogroside Ⅳa_qt [H][C@@]26C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])Cc5c4CN3C[C@H](C)CC[C@@]3([H])[C@H](C)c4ccc56 1 SMIT11147 MOL010076 itcm_i_2227 2228 schisanlactone d 102004762 CC1=CCC(OC1=O)C(C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C 0 cf_5445 TCMID_I_19467 itcm_i_2228 2229 exozoline 70561-79-4 101324894 CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(C)C)C)NC5=CC=CC=C52 CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(C)C)C)NC5=CC=CC=C52 3 cf_3436 TCMID_I_7696 itcm_i_2229 2230 dehydrocrebanine 77784-22-6 149600 CN1CCC2=CC3=C(C4=C5C=CC(=C(C5=CC1=C24)OC)OC)OCO3 CN1CCC2=CC3=C(C4=C5C=CC(=C(C5=CC1=C24)OC)OC)OCO3 3 SMIT07958 TCMID_I_35113 MOL006315 itcm_i_2230 2231 7,2',6'-trihydroxy-5-methoxychalcone 5321869 COC1=CC(=CC(=C1C(=O)/C=C/C2=C(C=CC=C2O)O)O)O 2 cf_3176 TCMID_I_21753 itcm_i_2231 2232 3,3-dimethylallyl-4-methoxy-2-quinolone C=CCCC2(CCC=C)C(=O)Nc1ccccc1[C@@H]2OC 1 SMIT15154 cf_5340 TCMID_I_6307 itcm_i_2232 2233 daphnodorin h 3''-methyl ether CO[C@]27C(=O)c1c(O)cc(O)cc1O[C@]2(c3ccc(O)cc3)Oc6cc(O)c5C[C@@H](O)[C@H](c4ccc(O)cc4)Oc5c67 4 cf_6009 TCMID_I_4655 itcm_i_2233 2234 bruceoside a_qt 63306-30-9 441789 CHEMBL504960 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09399 MOL008068 itcm_i_2234 2235 rel-(2r,4r,6s)-n-methyl-4-hydroxyl-2-(2-butanone)-6-(2-hydroxybutyl)-piperidine CCC(=O)CC1CC(O)C[C@H](C[C@@H](C)O)N1C 0 SMIT13007 MOL012218 itcm_i_2235 2236 3-ethyl-7hydroxyphthalide COc3ccc(/C=C/C(=O)O[C@@H]2CC1/C(C(=O)O)=C\O[C@H](O)[C@H]1[C@@H]2C)cc3 1 SMIT05405 MOL003310 itcm_i_2236 2237 ecdysterone-3-o-Β-d-glucopyranoside SMIT15216 TCMID_I_6680 itcm_i_2237 2238 cynanoside,g CO[C@@H]8C[C@@H](O[C@H]7[C@@H](C)O[C@@H](O[C@@H]6[C@H](C)O[C@@H](O[C@H]3C/C2=C/C[C@@H]1C(=O)O[C@@H]4CO[C@]5(C)O/C=C(CCC1[C@]2(C)C[C@H]3O)\[C@]45O)C[C@H]6OC)C[C@H]7O)O[C@H](C)[C@@H]8O 0 SMIT08431 TCMID_I_29577 MOL006891 itcm_i_2238 2239 carnosifloside i_qt C/C(=C/CC[C@@H](C)C3CC[C@@]4(C)[C@@H]2CC[C@@H]1C(CC[C@@H](O)C1C(C)C)[C@]2(C)C(=O)C[C@]34C)CO 0 SMIT04670 MOL002434 itcm_i_2239 2240 linalool (d) 126-90-9 67179 CHEMBL4452537 CC(=CCC[C@@](C)(C=C)O)C CC(=CCCC(C)(C=C)O)C 0 SMIT03417 MOL000920 itcm_i_2240 2241 1,2,3,6-tetragalloylglucose 79886-50-3 73178 CHEMBL449947 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT10274 TCMID_I_40641 MOL009093 itcm_i_2241 2242 phyllanemblinin c 11094243 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H](C(C(=O)O3)CC(=O)O)[C@](O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 4 SMIT08370 TCMID_I_17196 MOL006808 itcm_i_2242 2243 lucidenic acid b 95311-95-8 102410351 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C 0 SMIT12194 MOL011271 itcm_i_2243 2244 lignocerol 506-51-4 10472 CCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT07504 MOL005796 itcm_i_2244 2245 yibeinoside a_qt 98985-24-1 127203 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT11427 MOL010374 itcm_i_2245 2246 piperonal 120-57-0 8438 CHEMBL271663 C1OC2=C(O1)C=C(C=C2)C=O C1OC2=C(O1)C=C(C=C2)C=O 1 SMIT03972 TCMID_I_17456 MOL001580 itcm_i_2246 2247 3Β-[(Α-l-arabinopyranosyl)oxy]-urs-12,19-dien-28-oicacid 11671516 CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C 0 SMIT14356 TCMID_I_1588 itcm_i_2247 2248 lucidenic acid lm1 364622-33-3 21592283 CHEMBL465487 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 cf_3885 itcm_i_2248 2249 (2r)-2-methylbutan-1-ol 616-16-0 637572 CC[C@@H](C)CO CCC(C)CO 0 SMIT10896 MOL009813 itcm_i_2249 2250 notoginsenoside r2_qt 80418-25-3 21599925 CHEMBL3357162 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C 0 SMIT07146 MOL005373 itcm_i_2250 2251 9e,12z-octadecadienoic acid 2420-55-5 5282798 CCCCC/C=C\C/C=C/CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O 0 SMIT04354 MOL002038 itcm_i_2251 2252 dekan 63335-87-5 15600 CHEMBL134537 CCCCCCCCCC CCCCCCCCCC 0 SMIT03373 MOL000863 itcm_i_2252 2253 6,7-methylene octadecanoate C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT10303 TCMID_I_27489 MOL009129 itcm_i_2253 2254 actinex 27686-84-6 71398 CHEMBL313972 C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O 2 SMIT09965 MOL008730 itcm_i_2254 2255 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 19993-32-9 11294177 CHEMBL486391 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT12458 MOL011580 itcm_i_2255 2256 dichotomoside,d_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09088 MOL007708 itcm_i_2256 2257 propyl isothiocyanate 628-30-8 69403 CHEMBL2251726 CCCN=C=S CCCN=C=S 0 SMIT11930 MOL010969 itcm_i_2257 2258 stephaflavone b 5324248 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O 6 cf_2241 TCMID_I_20299 itcm_i_2258 2259 6-(4-hydroxyphenyl)-4-hydroxyhexan-2-one 86069320 CC(=O)CC(CCC1=CC=C(C=C1)O)O CC(=O)CC(CCC1=CC=C(C=C1)O)O 1 SMIT02758 TCMID_I_26939 MOL000080 itcm_i_2259 2260 anagyrine 486-89-5 442938 CHEMBL2373362 C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O 1 SMIT05719 TCMID_I_1134 MOL003687 itcm_i_2260 2261 heracleifolinoside a_qt CC(CC(=O)[C@H](O)C(C)(C)O)[C@H]4C(=O)C(O)C5(C)/C2=C/C[C@@H]1C(C)(C)C(O)CCC13CC23CCC45C 0 SMIT12843 MOL012029 itcm_i_2261 2262 5-hydroxy-2-[2-(4-hydroxyphenyl)acetyl]-3-methoxy-benzoic acid 14167-59-0 26519 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT09713 MOL008420 itcm_i_2262 2263 patchoulane 19078-35-4 29408 CC1CCC23C1CC(C2(C)C)CCC3C CC1CCC23C1CC(C2(C)C)CCC3C 0 SMIT05805 TCMID_I_16693 MOL003786|MOL010794 itcm_i_2263 2264 ginsenoside-ra1 83459-41-0 100941542 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(CO9)O)O)O)O)O)O)O)O)C 0 SMIT18954 TCMID_I_25720 MOL005328 itcm_i_2264 2265 dehydroshikimic acid O=C(O)/C1=C/[C@H](O)[C@H](O)C(=O)C1 0 cf_2720 TCMID_I_25942 itcm_i_2265 2266 dihydro-beta-ionone 17283-81-7 519382 CHEMBL3188345 CC1=C(C(CCC1)(C)C)CCC(=O)C CC1=C(C(CCC1)(C)C)CCC(=O)C 0 SMIT04136 TCMID_I_24357 MOL001772 itcm_i_2266 2267 (7s,8s)-5-methoxycupressoside a COc4cc([C@H]3Oc2cc(CCCOC1OC(C)C(O)C(O)C1O)ccc2O[C@@H]3CO)cc(OC)c4O 2 cf_6913 itcm_i_2267 2268 paryriogenin j C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09359 MOL008021 itcm_i_2268 2269 4-hydroxy-3h-2-benzofuran-1-one 13161-32-5 12662077 C1C2=C(C=CC=C2O)C(=O)O1 C1C2=C(C=CC=C2O)C(=O)O1 1 SMIT11603 MOL010576 itcm_i_2269 2270 4-phenylundecane 4536-86-1 20654 CCCCCCCC(CCC)C1=CC=CC=C1 CCCCCCCC(CCC)C1=CC=CC=C1 1 cf_5465 TCMID_I_17124 MOL011465 itcm_i_2270 2271 chrysophanol-8-o-Β-d-glucopyranoside 13241-28-6 442731 CHEMBL443804 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT14663 TCMID_I_3619 itcm_i_2271 2272 celosin g_qt C[C@H]6C5/C3=C/CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@]24C[C@@]34CCC5(C(=O)O)CCC6(C)C 0 SMIT08294 MOL006725 itcm_i_2272 2273 iom 57-00-1 586 CHEMBL283800 CN(CC(=O)O)C(=N)N CN(CC(=O)O)C(=N)N 0 SMIT07933 MOL006290 itcm_i_2273 2274 7-methoxy-aromadendrin 5319509 CHEMBL452130 COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O 2 SMIT07359 TCMID_I_31527 MOL005633 itcm_i_2274 2275 3-o-Β-d-glucuronopyranoside-6-o-methyl ester COC(=O)C6OC(O[C@H]5CCC1(C)[C@H](CCC4(C)C1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)C(O)C(O)C6O 0 SMIT13218 MOL012469 itcm_i_2275 2276 hosenkosides a COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09866 MOL008604 itcm_i_2276 2277 (4r,4as,6s,8r)-8-hydroxy-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 226546-99-2 C=C(C)[C@@H]2C[C@@H](O)/C1=C/C(=O)CC[C@]1(C)C2 0 SMIT10495 MOL009352 itcm_i_2277 2278 wilfortrine 73321 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14C([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT01182 cf_7110 TCMID_I_22679 MOL003277 itcm_i_2278 2279 1',2',3',4'-tetrahydrothonninginec COc4ccc(c2c(O)c1c(OC)c3c(cc1oc2=O)O[C@H](C(C)C)[C@H]3OC)cc4OC 3 cf_3222 itcm_i_2279 2280 (4as,6r,8as)-4a-hydroxy-6-isopropenyl-4,8a-dimethyl-5,6,7,8-tetrahydro-1h-naphthalen-2-one CC(C)[C@@H]2CC(=O)[C@H](C)CC[C@H]1O[C@@]1(C)CC2=O 0 SMIT06017 MOL004032 itcm_i_2280 2281 6-o-e-p-coumaroyl scandoside methyl ester 101396047 COC(=O)C1=COC(C2C1C(C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 SMIT14785 TCMID_I_4185 itcm_i_2281 2282 aureusidin-6-glucoside 633-15-8 5321164 CHEMBL2417912 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT10245 TCMID_I_2012 MOL009062 itcm_i_2282 2283 chrysosplenetin 603-56-5 5281608 CHEMBL33256 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O 3 SMIT12305 TCMID_I_3622 MOL011388 itcm_i_2283 2284 thalbaicalidine 10384584 CHEMBL518061 CN1CCC2=C3[C@H]1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC 2 SMIT10023 TCMID_I_32326 MOL008800 itcm_i_2284 2285 beta- eudesmol 473-15-4 91457 CHEMBL88244 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O CC12CCCC(=C)C1CC(CC2)C(C)(C)O 0 SMIT02832 TCMID_I_26926 MOL000183 itcm_i_2285 2286 dur 951-78-0 13712 CHEMBL353955 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O C1C(C(OC1N2C=CC(=O)NC2=O)CO)O 1 SMIT08475 MOL006938 itcm_i_2286 2287 olibanumol,i CC(=O)C4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT03735 TCMID_I_28576 MOL001290 itcm_i_2287 2288 7-chloro-2,4-quinolinedicarboxylic acid 5322029 CC#CC#CC#C/C=C/C=C/C=C 0 SMIT04922 MOL002732 itcm_i_2288 2289 abrisapogenol b 14335972 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O 0 SMIT13982 TCMID_I_15 MOL013316 itcm_i_2289 2290 kushenolg 44259516 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O 3 SMIT08204 MOL006618 itcm_i_2290 2291 15alpha-hydroxy-ent-kaur-16-en-19-oic acid 22338-69-8 159930 CHEMBL591464 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O 0 SMIT06141 MOL004177 itcm_i_2291 2292 (3s)-3-[(1r)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene 20307-83-9 519764 CC(CCC=C(C)C)C1CCC(=C)C=C1 CC(CCC=C(C)C)C1CCC(=C)C=C1 0 SMIT02719 MOL000031 itcm_i_2292 2293 nuzhenidic acid 161068-48-0 COc5cc(/C=C\C(=O)OC[C@H]4O[C@@H](Oc1cc2c(cc1O)CC(C(=O)O)N2/C=C/C3=C/C(C(=O)O)=N\C(C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]4O)ccc5O 2 SMIT06961 MOL005162 itcm_i_2293 2294 pinol 2437-97-0 101153 CC1=CCC2CC1OC2(C)C CC1=CCC2CC1OC2(C)C 0 SMIT12023 MOL011071 itcm_i_2294 2295 dauricumidine 4485347 COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl 0 SMIT13627 MOL012903 itcm_i_2295 2296 hai 108-91-8 7965 CHEMBL1794762 C1CCC(CC1)N C1CCC(CC1)N 0 SMIT13615 MOL012890 itcm_i_2296 2297 rheinoside c 13888128 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)C(=O)O 2 cf_1629 TCMID_I_18749 itcm_i_2297 2298 quercetin glucoside C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC(OC)OC 0 SMIT07769 TCMID_I_26407 MOL006094 itcm_i_2298 2299 4-chlorobutyric acid 627-00-9 12300 C(CC(=O)O)CCl C(CC(=O)O)CCl 0 SMIT04270 MOL001931 itcm_i_2299 2300 gleditsiosides a C=CC(C)(O)CC/C=C(C)/C(=O)OCC(CO)O[C@@H](OC(=O)[C@]17CC[C@](C)(C)CC1/C6=C/CC5[C@@]4(C)CC[C@H](O[C@@H]3OC(CO[C@H](OCCO)C(O[C@@H]2OCC(O)[C@H](O)C2O)C(C)O)[C@@H](O)[C@@H](O)C3O)[C@](C)(C)C4CC[C@@]5(C)[C@]6(C)CC7)[C@H](O[C@H](OC(C)CO[C@@H]9OC[C@@H](C)[C@@H](O[C@@H]8OC[C@@H](O)[C@@H](O)C8O)C9O)[C@@H](O)[C@H](C)O)[C@@H](C)O 0 cf_6440 itcm_i_2300 2301 (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-[2-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 102841-42-9 6443484 CHEMBL455619 C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT13466 MOL012733 itcm_i_2301 2302 3α-acetoxy-25-hydroxyolean-12-en-28-oic acid COC(=O)[C@@H]5CC[C@]4(CO)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@H]4C5(C)C 0 cf_3953 itcm_i_2302 2303 1-methylphenanthrene 832-69-9 13257 CHEMBL3561957 CC1=C2C=CC3=CC=CC=C3C2=CC=C1 CC1=C2C=CC3=CC=CC=C3C2=CC=C1 3 SMIT12891 MOL012085 itcm_i_2303 2304 acetaminophen 103-90-2 1983 itcm_i_2304 2305 ethyl hexoate 123-66-0 31265 CCCCCC(=O)OCC CCCCCC(=O)OCC 0 SMIT09950 MOL008713 itcm_i_2305 2306 diisooctyl succinate 28880-24-2 120074 CC(C)CCCCCOC(=O)CCC(=O)OCCCCCC(C)C CC(C)CCCCCOC(=O)CCC(=O)OCCCCCC(C)C 0 SMIT11886 MOL010922 itcm_i_2306 2307 cadambine 54422-49-0 21723831 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O 2 cf_2606 TCMID_I_2844 itcm_i_2307 2308 isorhamnetin,3-o-rutinoside_qt COc3cc(c2[o+]c1/C=C(O)\CC(O)=c1c(=O)c2O)ccc3O 1 SMIT03851 MOL001425 itcm_i_2308 2309 3β,5α,7β,8α,9α,15β-hexaacetoxy-2α-benzoyloxyjatropha-6(17),11e-dien-14-one 10865555 CHEMBL504131 C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C 1 cf_1667 itcm_i_2309 2310 1-homoisoacevaltrate 11103050 CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C CCC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)C)C(=CO1)COC(=O)C(C(C)C)OC(=O)C 0 cf_6174 TCMID_I_9610 itcm_i_2310 2311 everninicacid methyl ester 2-o-Β-xylopyra-nosyl-(1?)-Β-glucopyranoside SMIT15367 TCMID_I_7661 itcm_i_2311 2312 ganoderic acid delta 15427809 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT12119 TCMID_I_27717 MOL011188 itcm_i_2312 2313 periplocymarin 32476-67-8 12305974 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O 0 SMIT07413 TCMID_I_16945 MOL005689 itcm_i_2313 2314 ligustroflavone itcm_i_2314 2315 syringetin-3-rutinoside 53430-50-5 44259493 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O 3 SMIT12481 cf_399 TCMID_I_20549 MOL011605 itcm_i_2315 2316 sebacicacid 111-20-6 5192 CHEMBL1232164 C(CCCCC(=O)O)CCCC(=O)O C(CCCCC(=O)O)CCCC(=O)O 0 SMIT17636 TCMID_I_19581 itcm_i_2316 2317 bisabolenol a SMIT01777 TCMID_I_23501 itcm_i_2317 2318 valeramide 626-97-1 12298 CCCCC(=O)N CCCCC(=O)N 0 SMIT11855 MOL010881 itcm_i_2318 2319 ep solvent 83855-85-0 CCCOCCO 0 SMIT07637 MOL005952 itcm_i_2319 2320 n-[(1s)-1-(benzyl)-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide 58115-31-4 185904 CHEMBL475827 C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 SMIT11605 MOL010578 itcm_i_2320 2321 protohypericin 548-03-8 164660 CHEMBL1078768 CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O 5 SMIT05433 TCMID_I_17962 MOL003350 itcm_i_2321 2322 pulegone 89-82-7 442495 CHEMBL2924219 C[C@@H]1CCC(=C(C)C)C(=O)C1 CC1CCC(=C(C)C)C(=O)C1 0 SMIT04303 TCMID_I_18176 MOL001972 itcm_i_2322 2323 sym-m-xylenol 108-68-9 7948 CHEMBL191740 CC1=CC(=CC(=C1)O)C CC1=CC(=CC(=C1)O)C 1 SMIT12439 MOL011559 itcm_i_2323 2324 epibueropyridinium a C[C@@]3(O)C[C@H](O)c2cc[n+]([C@@H](Cc1ccc(O)cc1)C(=O)[O-])cc23 2 SMIT15249 cf_5685 TCMID_I_6840 itcm_i_2324 2325 (+)-pinoresinolo-Β-d-glucopyranoside 11168362 CHEMBL573336 COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 SMIT17234 TCMID_I_17401 itcm_i_2325 2326 cyclo-(leu-thr) 57403608 CHEMBL1957406 C[C@H]([C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C)O 0 SMIT14857 TCMID_I_4507 itcm_i_2326 2327 methylbutyl-1,2-benzenedicarboxylate COc3c(c1ccc(C)c(C)c1)oc2cc(C)ccc2c3=O 3 SMIT07726 MOL006047 itcm_i_2327 2328 punicafolin 88847-11-4 5320800 CHEMBL507308 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 SMIT08376 TCMID_I_18189 MOL006814 itcm_i_2328 2329 zymostrol 128-33-6 92746 CHEMBL4171014 C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C 0 SMIT09843 MOL008577 itcm_i_2329 2330 9-ethoxyaristolactone 122739-10-0 3082999 CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)O2)OCO5 CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)O2)OCO5 3 SMIT07361 MOL005635 itcm_i_2330 2331 semilicoisoflavone b 129280-33-7 5481948 CHEMBL1864439 CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C 3 SMIT06676 TCMID_I_19680 MOL004827 itcm_i_2331 2332 nchembio875-comp6 80286-58-4 10922465 CHEMBL457385 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)O CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)O 0 SMIT08866 MOL007428 itcm_i_2332 2333 n-(2-methulaminobenzoyl)tryfamine 5319506 CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32 3 SMIT18893 TCMID_I_25524 itcm_i_2333 2334 (e)-2-ethylnonacos-2-enal O=c3c(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(/C2=C/C=C(O)\CC2)oc4cccc(O)c34 2 SMIT05629 MOL003580 itcm_i_2334 2335 phlegmariurine 21125414 C[C@@H]1C[C@H]2CC(=O)C3=C2CCCN(CCC3)C(=O)C1 CC1CC2CC(=O)C3=C2CCCN(CCC3)C(=O)C1 0 SMIT02273 TCMID_I_24741 itcm_i_2335 2336 isovalericacid 10430 CHEMBL568737 CC(C)CC(=O)O 0 SMIT16097 TCMID_I_11751 itcm_i_2336 2337 2-hydroxy-4-methyl-acetophenone SMIT18517 TCMID_I_24080 itcm_i_2337 2338 3,4-di-o-caffeoylquinic,acid 14534-61-3 6474309 CHEMBL177126 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 2 SMIT00888 TCMID_I_5413 MOL007304 itcm_i_2338 2339 papyrioside l-Ⅱb_qt 72933-67-6 COC7/C=C\5C1CC(C)(C)C(=O)CC1(C(=O)OC4OC(COC3OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C(O)C4O)CCC5(C)C8(C)CCC6C(C)(C)C(O)CCC6(C)C78 0 SMIT09347 MOL008009 itcm_i_2339 2340 osmanthuside b6 132625-04-8 10054173 CHEMBL449440 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC=C(C=C3)O)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O 2 SMIT08156 TCMID_I_16242 MOL006552 itcm_i_2340 2341 araboglycyrrhizin 121687-83-0 195342 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06821 TCMID_I_1597 MOL004997 itcm_i_2341 2342 2Β,3Β,20Α,22Α,25-pentahydroxy cholesta-8,14-dien-6-one CC(C)(O)CCC(O)C(C)(O)[C@H]2C/C=C\1/C4=C(CCC12C)/C3(C)CC(O)C(O)CC3C(=O)C4 0 SMIT13212 MOL012463 itcm_i_2342 2343 bryonolic acid 24480-45-3 159970 C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 SMIT08325 TCMID_I_26238 MOL006757 itcm_i_2343 2344 25-o-acetyl-7,8-didehydrocimigenol SMIT02451 TCMID_I_23589 itcm_i_2344 2345 polyacetylene pq-2 CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT12335 MOL011434 itcm_i_2345 2346 chebi:20656 641-85-0 6857463 CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C 0 SMIT11629 MOL010608 itcm_i_2346 2347 2,4-dihydroxypyrimidine itcm_i_2347 2348 delta-terpinene 586-62-9 11463 CHEMBL454697 CC1=CCC(=C(C)C)CC1 CC1=CCC(=C(C)C)CC1 0 SMIT13921 TCMID_I_28598 MOL013242 itcm_i_2348 2349 sanggenone e 81381-69-3 71448959 CC1=C[C@@H](C[C@@](C1)(C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O CC1=CC(CC(C1)(C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O 4 SMIT13483 MOL012752 itcm_i_2349 2350 ganoderic acid v 86377-50-6 131751369 CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)OC(=O)C CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)OC(=O)C 0 SMIT12149 MOL011221 itcm_i_2350 2351 methyl palmitelaidate 10030-74-7 638303 CCCCCC/C=C/CCCCCCCC(=O)OC CCCCCCC=CCCCCCCCC(=O)OC 0 SMIT04172 MOL001818 itcm_i_2351 2352 regaloside d O=C(/C=C/c1ccc(O)cc1)OC[C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1 SMIT17420 cf_712 TCMID_I_18558 MOL009483 itcm_i_2352 2353 segetoside d COC(=O)[C@H]%11O[C@@H](O[C@H]9CC[C@]8(C)[C@H]7C/C=C\6[C@H]1CC(C)(C)CCC1(C(=O)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](COI(C)=O)[C@H](O)[C@H]2O)[C@H]3O[C@@H]5O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@]6(C)[C@]7(C)CC[C@H]8[C@]9(C)C=O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H]%11O 0 SMIT17645 cf_5274 TCMID_I_19646 itcm_i_2353 2354 d-nerolidol 142-50-7 5356544 CHEMBL561014 CC(=CCC/C(=C\CC[C@@](C)(C=C)O)/C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 SMIT07651 TCMID_I_33270 MOL005968 itcm_i_2354 2355 capsaicin (e) 2548 CHEMBL3187928 CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT19125 TCMID_I_30733 itcm_i_2355 2356 procyanidin b4 29106-51-2 147299 CHEMBL447373 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT08751 TCMID_I_17872 MOL007284 itcm_i_2356 2357 luteolin-4?glucoside 26235513 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT12473 MOL011597 itcm_i_2357 2358 dacursin SMIT18686 TCMID_I_24753 itcm_i_2358 2359 ajugoside_qt 52916-96-8 CC(=O)OC1(C)CC[C@@H]2C=COC(O[C@H]3O[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)C12 0 SMIT05724 MOL003692|MOL009021 itcm_i_2359 2360 3Α,21Β,22Α,28-tetrahydroxyolean-12-ene-28-o-Β-d-xylopyranoside C[C@@H]6[C@]/48CC2(O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C[C@@]3(C2)[C@H](O)[C@H](O)C(C)(C)CC3C4=C\CCC7[C@]5(C)CC[C@H](O)C(C)(C)C5CCC678 0 SMIT12576 MOL011707 itcm_i_2360 2361 3'-o-polygalacin d C/C=C/C#CC#CCCCOC(=O)CC(C)C 0 SMIT07697 MOL006016 itcm_i_2361 2362 tert-butylurea 1118-12-3 14233 CHEMBL3184658 CC(C)(C)NC(=O)N CC(C)(C)NC(=O)N 0 SMIT10456 MOL009306 itcm_i_2362 2363 methyl 8-[(1r,2s)-2-octylcyclopropyl]octanoate 10152-62-2 543406 CCCCCCCCC1CC1CCCCCCCC(=O)OC CCCCCCCCC1CC1CCCCCCCC(=O)OC 0 SMIT10292 MOL009117 itcm_i_2363 2364 galangin 548-83-4 5281616 CHEMBL309490 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT04781 TCMID_I_8080 MOL002563 itcm_i_2364 2365 sobatum 83-46-5 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03894 MOL001488 itcm_i_2365 2366 methyl (e)-octadec-8-enoate 2345-29-1 5364422 CCCCCCCCC/C=C/CCCCCCC(=O)OC CCCCCCCCCC=CCCCCCCC(=O)OC 0 SMIT04115 MOL001748 itcm_i_2366 2367 ciwujianoside d1 114912-35-5 163951 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O 0 cf_1560 TCMID_I_3782 itcm_i_2367 2368 (s)-(6-methoxy-4-quinolyl)-[(2s,4s,5s)-5-vinylquinuclidin-2-yl]methanol 130-95-0 3034034 CHEMBL170 COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O 2 SMIT08499 MOL006968 itcm_i_2368 2369 ginsenoside-f3 62025-50-7 46887678 CHEMBL1095004 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C 0 SMIT13402 MOL012663 itcm_i_2369 2370 3β-methoxy-9β,19-cyclolanost-23(e)-en-25,26-diol 5319421 CC(C/C=C/[C@@](C)(CO)O)C1CCC2(C1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)OC)C)C CC(CC=CC(C)(CO)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C 0 cf_173 TCMID_I_13893 itcm_i_2370 2371 gracillin 19083-00-2 159861 CHEMBL500045 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 0 SMIT05893 TCMID_I_8967 MOL003887 itcm_i_2371 2372 daucosterol 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02655 cf_6904 TCMID_I_25179 MOL012237 itcm_i_2372 2373 syringaresnol diglucoside_qt 96038-87-8 73636 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT09271 MOL007922 itcm_i_2373 2374 7z,10z,13z-hexadecatrienoic acid 7561-64-0 5312428 CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O CCC=CCC=CCC=CCCCCCC(=O)O 0 SMIT12621 MOL011768 itcm_i_2374 2375 bergaten SMIT18450 TCMID_I_23845 itcm_i_2375 2376 lithocholic acid TCMID_I_31456 itcm_i_2376 2377 3,5,7,3?5?pentahydroxy flavonol O1[C@@H](C[C@@H](C2=C(O)C=C(O)C=C12)O)C1=CC(=CC(=C1)O)O SMIT09237 MOL007880 itcm_i_2377 2378 licoricesaponin c2 118525-49-8 452864 C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C=CC6=C7CC(CCC7(CCC63C)C)(C)C(=O)O)C)C 0 cf_2383 TCMID_I_12779 itcm_i_2378 2379 Α-bergamotene 13474-59-4 6429303 CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C 0 SMIT14457 TCMID_I_2306 itcm_i_2379 2380 methyldisulfanylethane 20333-39-5 123388 CCSSC CCSSC 0 SMIT09021 MOL007622 itcm_i_2380 2381 ephedine 299-42-3 9294 CHEMBL211456 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC 1 SMIT18614 TCMID_I_24443 itcm_i_2381 2382 (3r)-3-methylpentanal 12477208 CC[C@@H](C)CC=O CCC(C)CC=O 0 SMIT13919 MOL013240 itcm_i_2382 2383 physalin b 431000 CHEMBL4296868 CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C 0 SMIT08713 TCMID_I_17226 MOL007238 itcm_i_2383 2384 zoba 3ga 95-55-6 5801 CHEMBL28319 C1=CC=C(C(=C1)N)O C1=CC=C(C(=C1)N)O 1 SMIT04665 MOL002427 itcm_i_2384 2385 7-stigmastenone-3 CC[C@H](CC[C@@H](C)[C@H]4CC[C@H]3/C2=C/C[C@H]1CC(=O)CC[C@]1(C)[C@@H]2CC[C@@]34C)C(C)C 0 SMIT17800 cf_1971 TCMID_I_20352 itcm_i_2385 2386 Α-cyperene C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT08924 MOL007508 itcm_i_2386 2387 morindon 478-29-5 442756 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O 2 SMIT05874 TCMID_I_31705 MOL003864 itcm_i_2387 2388 alpha-amorphene 23515-88-0 12306052 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT07931 TCMID_I_26920 MOL006286 itcm_i_2388 2389 orbiculin h 70678833 C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C CC1CCC(C2(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C 2 SMIT05555 TCMID_I_16156 MOL003495 itcm_i_2389 2390 (-)-beta-fenchol 470-08-6 61123 C[C@]12CC[C@H](C1)C([C@@H]2O)(C)C CC1(C2CCC(C2)(C1O)C)C 0 SMIT08963 MOL007553 itcm_i_2390 2391 limocitrin-3-glucoside 44259988 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT04381 MOL002071 itcm_i_2391 2392 morindacin 249916-07-2 11492213 C1[C@H]2[C@H]([C@H](C=C2CO)O)[C@@H](C(=O)O1)CO C1C2C(C(C=C2CO)O)C(C(=O)O1)CO 0 SMIT10672 TCMID_I_14964 MOL009555 itcm_i_2392 2393 acetyl Β-eudesmol C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@@]12C 0 SMIT03576 MOL001104 itcm_i_2393 2394 angelicin TCMID_I_1191 MOL003590 itcm_i_2394 2395 ranachrome 4 529-69-1 135398700 CHEMBL464251 C1=NC2=C(NC1=O)N=C(NC2=O)N C1=NC2=C(NC1=O)N=C(NC2=O)N 2 SMIT12556 MOL011685 itcm_i_2395 2396 ningposide c 10498169 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)OC(=O)C)O CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC=C(C=C2)O)OC(=O)C)O 1 SMIT16866 cf_5698 TCMID_I_15611 itcm_i_2396 2397 forsythoside,b 81525-13-5 23928102 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT08255 TCMID_I_30271 MOL006683 itcm_i_2397 2398 2-octanone 111-13-7 8093 CHEMBL18549 CCCCCCC(=O)C CCCCCCC(=O)C 0 SMIT06561 TCMID_I_23250 MOL004687 itcm_i_2398 2399 (threo)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09603 MOL008295 itcm_i_2399 2400 2,4-decadienal TCMID_I_23260 itcm_i_2400 2401 (e)-icos-9-ene 42448-90-8 5365037 CCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCC=CCCCCCCCC 0 SMIT11727 MOL010725 itcm_i_2401 2402 wilfornine d 44584750 CHEMBL503577 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CO6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)OC(=O)C6=CC=CO6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT05363 MOL003258 itcm_i_2402 2403 cimilactone b_qt CC(=O)OC(C)C2(C)[C@@H]1C(C)CC(=O)OC1CC2(C)/C4=C/C[C@@H]3C(C)(C)C(O)CCC35C[C@@H]45 0 SMIT12877 MOL012066 itcm_i_2403 2404 3-ethyl-2,6-dimethylpyrazine 13925-07-0 26334 CHEMBL328856 CCC1=NC=C(N=C1C)C CCC1=NC=C(N=C1C)C 1 SMIT10894 MOL009811 itcm_i_2404 2405 20,23-dihydroxy-3Β-[(o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranosyl)oxy]lupan-28-oicacid 28-o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranosylester 11829266 CHEMBL448809 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(C)(C)O)O)O)O)CO)O)O)O 0 SMIT15129 TCMID_I_6105 itcm_i_2405 2406 esculentoside o 139198-58-6 197402 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05844 MOL003828 itcm_i_2406 2407 schinifoline 80554-58-1 133504 CHEMBL2230198 CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT13951 TCMID_I_19453 MOL013275 itcm_i_2407 2408 1-phenylbutene-2 1560-06-1 5356732 C/C=C/CC1=CC=CC=C1 CC=CCC1=CC=CC=C1 1 SMIT13827 MOL013135 itcm_i_2408 2409 (+)-cyclo-olivil 5316262 CHEMBL516536 COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT19018 TCMID_I_26061 itcm_i_2409 2410 zedoalactone c 73354955 CHEMBL2386517 CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@@](C[C@@H]2OC1=O)(C)O CC1=C2CC3C(CCC3(C)O)C(CC2OC1=O)(C)O 0 SMIT06249 MOL004307 itcm_i_2410 2411 (22s)-sipirost-5-ene-1beta,3beta,16beta,22-tetrol-1-o-alpha-l-rhamnopyranosyl-16-o-beta-d-glucopyranoside_qt C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11454 MOL010401 itcm_i_2411 2412 (+)-methyl ganolucidate b 98683-74-0 [H][C@]1([C@H](C)CC(=O)CC(C)C(=O)OC)CC(O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC4.[H] 0 SMIT12064 MOL011128 itcm_i_2412 2413 hexadec-3-enoic acid 2457-70-7 97748 CCCCCCCCCCCCC=CCC(=O)O CCCCCCCCCCCCC=CCC(=O)O 0 SMIT06261 MOL004322 itcm_i_2413 2414 gypenoside Ⅸ_qt 80321-63-7 46887681 CHEMBL1095009 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C 0 SMIT08307 MOL006739 itcm_i_2414 2415 2,4-dimethoxybenzyl alcohol 7314-44-5 81750 COC1=CC(=C(C=C1)CO)OC COC1=CC(=C(C=C1)CO)OC 1 SMIT13536 MOL012806 itcm_i_2415 2416 mogroside Ⅱe_qt CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11207 MOL010137 itcm_i_2416 2417 d-n-methyl-pseudoephedrine 102023 C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C 1 SMIT16702 TCMID_I_14693 itcm_i_2417 2418 8,10-dihydroxy-9(2)-methylbutyryloxythymol CCCC(=O)CC[C@](O)(CO)c1ccc(C)cc1O 1 SMIT12582 MOL011713 itcm_i_2418 2419 procyanidin 4852-22-6 107876 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O 4 SMIT05435 TCMID_I_24845 MOL003352 itcm_i_2419 2420 atractyloside i 10929902 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=C(C(=O)CC2(C1CC(CC2)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT14425 TCMID_I_1981 itcm_i_2420 2421 isorhyncophylline 1811243 3037048 CHEMBL480521 CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT09758 TCMID_I_11677 MOL008471 itcm_i_2421 2422 3-o-[a-l-rhamnopyranosyl(1?)-Β-d-glucopyra-nosyl(l?)-Β-d-glucuronopyranosyl]-soyasapogenol b 82793-05-3 [H][C@@]8(O[C@H]7[C@]([H])(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@]1([H])O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C/2[C@@](C)(CC[C@@]3(C)[C@H](O)CC(C)(C)C[C@@]23C)[C@]4(C)CC[C@@]5([H])[C@@]6(C)CO)O[C@H](CO)[C@@H](O)[C@]7(O)S)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O 0 SMIT09202 MOL007843 itcm_i_2422 2423 esculentoside f 95263-31-3 3035561 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05832 cf_4959 TCMID_I_7372 MOL003816 itcm_i_2423 2424 (2-fluoro-2-methoxycyclopropyl)benzene COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10728 MOL009628 itcm_i_2424 2425 benzyl acetate 140-11-4 8785 CHEMBL1233714 CC(=O)OCC1=CC=CC=C1 CC(=O)OCC1=CC=CC=C1 1 SMIT05804 TCMID_I_2273 MOL003785 itcm_i_2425 2426 Α-pinenepinene 2437-95-8 440968 CHEMBL3109297 CC1=CC[C@H]2C[C@@H]1C2(C)C CC1=CCC2CC1C2(C)C 0 SMIT08409 MOL006867 itcm_i_2426 2427 maruzen m 29471-88-3 31242 CHEMBL108475 CCC1=CC=C(C=C1)O CCC1=CC=C(C=C1)O 1 SMIT06394 MOL004474 itcm_i_2427 2428 dbq 719-22-2 12867 CHEMBL3185121 CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C 0 SMIT06134 MOL004170 itcm_i_2428 2429 pinostrobin itcm_i_2429 2430 aromadedrin 480-20-6 122850 CHEMBL9323 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT06463 MOL004569 itcm_i_2430 2431 quercetin-3-o-[2-o-(6-o-e-sinapoyl)-Β-d-glu-copyranosyl]-Β-d-glucopyranoside SMIT17403 TCMID_I_18381 itcm_i_2431 2432 thy 65-71-4 1135 CHEMBL993 CC1=CNC(=O)NC1=O CC1=CNC(=O)NC1=O 1 SMIT08487 MOL006953 itcm_i_2432 2433 odoricarpin 101153-42-8 COc4ccc2c(OC3c1ccc(OC)c(OC)c1OC[C@@H]23)c4O 2 SMIT05140 MOL002996 itcm_i_2433 2434 homalomenol 145400-03-9 91884956 CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C)C CC(=CC1CCC2(C1C(CCC2O)(C)O)C)C 0 SMIT03234 TCMID_I_27003 MOL000689 itcm_i_2434 2435 3,4-dihydroverbenalin_qt [C@@H]12[C@H](OC[C@@H]([C@@H]1C(=O)C[C@@H]2C)CC(=O)O)O SMIT09987 MOL008759 itcm_i_2435 2436 indican, plant 1328-73-0 2733789 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.O.O.O C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O.O.O.O 2 SMIT04180 MOL001826 itcm_i_2436 2437 (4s,5s)-4-hydroxy-5-pentyloxolan-2-one 10464767 CCCCC[C@H]1[C@H](CC(=O)O1)O 0 SMIT10235 MOL009049 itcm_i_2437 2438 hypolaetin-8-glucoside 27686-36-8 5318255 CHEMBL4097078 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT09184 MOL007818 itcm_i_2438 2439 dan-shexinkum a Cc1cccc3c1ccc2c(=O)c([C@H](C)CO)c(O)c(=O)c23 2 SMIT08596 MOL007090 itcm_i_2439 2440 6-hydroxy-2-[2-(2-hydroxyphenyl)ethyl]chromone 11076893 C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O)O 3 SMIT15856 TCMID_I_10210 itcm_i_2440 2441 1,2-benzenediol TCMID_I_40318 itcm_i_2441 2442 11z-hexadecenoic acid 2271-34-3 5312414 CCCC/C=C\CCCCCCCCCC(=O)O CCCCC=CCCCCCCCCCC(=O)O 0 SMIT10762 MOL009667 itcm_i_2442 2443 lucidenicacid a 14109375 CHEMBL460969 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT16343 TCMID_I_13017 itcm_i_2443 2444 (s)-3-hydroxypalmitic acid 2398-34-7 10989404 CCCCCCCCCCCCC[C@@H](CC(=O)O)O CCCCCCCCCCCCCC(CC(=O)O)O 0 SMIT13854 MOL013162 itcm_i_2444 2445 (?-olivil-4',4''-di-o-Β-d-glucopyranoside 21633108 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT16995 TCMID_I_16079 itcm_i_2445 2446 3Β,6Β-dihydroxy-11-oxo-olean-12-en-28-oic acid CC4CC3(C)C(C(=O)/C=C\2[C@H]1CC(C)(C)CCC1(C(=O)O)CCC23C)C5(C)CC[C@@H](O)C(C)(C)[C@@H]45 0 SMIT12995 MOL012203 itcm_i_2446 2447 palmidin a 17062-55-4 5320384 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O 4 SMIT03292 cf_1612 TCMID_I_16545 MOL000762 itcm_i_2447 2448 daidzein 4',7-diglucoside 131751509 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT14887 TCMID_I_4604 itcm_i_2448 2449 sanguisorbin b 71587107 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT02551 TCMID_I_19272 itcm_i_2449 2450 monoglucuronide f 5104673 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT13265 MOL012519 itcm_i_2450 2451 viscumneosideiv 119725-29-0 5492426 CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O 3 SMIT02982 MOL000368 itcm_i_2451 2452 automatically name C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09854 MOL008592 itcm_i_2452 2453 4-methoxydibenzyl 14310-21-5 139728 COC1=CC=C(C=C1)CCC2=CC=CC=C2 COC1=CC=C(C=C1)CCC2=CC=CC=C2 2 SMIT13940 MOL013262 itcm_i_2453 2454 isosalvianolic acid c 142115-17-1 44566967 CHEMBL464633 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O 3 SMIT08610 TCMID_I_26443 MOL007109 itcm_i_2454 2455 korseveriline 21851-05-8 16406745 C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C CC1CCC2C(C3CCC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)C 0 SMIT10699 TCMID_I_12272 MOL009588 itcm_i_2455 2456 (6s,7ar)-6-hydroxy-7,7a-dihydro-6h-benzofuran-2-one 67765-59-7 155054 CHEMBL454480 C1[C@@H](C=CC2=CC(=O)O[C@@H]21)O C1C(C=CC2=CC(=O)OC21)O 0 SMIT12262 MOL011343 itcm_i_2456 2457 hex-3-enyl acetate 1708-82-3 15574 CCC=CCCOC(=O)C CCC=CCCOC(=O)C 0 SMIT10614 MOL009490 itcm_i_2457 2458 caproic acid 142-62-1 8892 CHEMBL14184 CCCCCC(=O)O CCCCCC(=O)O 0 SMIT02634 TCMID_I_3139 itcm_i_2458 2459 kaempferol-3-o-6'-trans-coumaroyl-Β-d-glucoside 12775852 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O 4 SMIT13529 MOL012798 itcm_i_2459 2460 sexangularetin 571-74-4 5281698 COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O 3 SMIT04734 TCMID_I_19776 MOL002514 itcm_i_2460 2461 eseramine 6091-57-2 442077 C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC 1 SMIT07010 TCMID_I_7378 MOL005220 itcm_i_2461 2462 20-gluc-ginsenoside rf C/C(C)=C/CCC(C)(O[C@@H]1OC(CO)C(O)C(O)C1O)C2CCCC3C2C(O)CC6C3(C)CC(O[C@@H]4OC(CO)C(O)C(O)C4O[C@@H]5OC(CO)C(O)C(O)C5O)C7C(C)(C)C(O)CCC67C 0 SMIT13373 MOL012634 itcm_i_2462 2463 7-hydroxy-2-(2-hydroxy)propyl-5-methyl-benzopyran-Γ-one 45272307 CHEMBL571008 CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@H](C)O)O 2 SMIT15858 TCMID_I_10216 itcm_i_2463 2464 laurentiquinone 15895792 COC1CC(=O)C(C(C1=O)OC)C2CC3=C(C(=C(C=C3)O)OC)OC2 COC1CC(=O)C(C(C1=O)OC)C2CC3=C(C(=C(C=C3)O)OC)OC2 1 cf_3216 TCMID_I_12563 itcm_i_2464 2465 anhweiaconitine a. b SMIT18663 TCMID_I_24610 itcm_i_2465 2466 1,3- dihydroxy-3-methylanthraquinone COC(=O)/C1=C/O[C@@H](O)[C@H]2[C@@H](C)[C@H](O)C[C@@H]12 0 SMIT07804 MOL006143 itcm_i_2466 2467 boryonolic acid SMIT18526 TCMID_I_24113 itcm_i_2467 2468 (-)-comphene 1422353 440966 CHEMBL506889 CC1([C@H]2CC[C@H](C2)C1=C)C CC1(C2CCC(C2)C1=C)C 0 SMIT04683 MOL002453 itcm_i_2468 2469 2-ethylidene-1,1-dimethyl-cyclopentane 56324-66-4 5370115 C/C=C/1\CCCC1(C)C CC=C1CCCC1(C)C 0 SMIT11756 MOL010760 itcm_i_2469 2470 s-10 5451-51-4 21594 C(COC(=O)CI)OC(=O)CI C(COC(=O)CI)OC(=O)CI 0 cf_5634 TCMID_I_19079 itcm_i_2470 2471 o-acetylpachymicacid-25-ol SMIT14157 TCMID_I_478 itcm_i_2471 2472 julibroside j6 C=C[C@](C)(O)CC/C=C(CO)/C(=O)OC%13[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)OC%12C[C@]%11(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)C(O)C[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](COC5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)[C@H](O)[C@H]%13O 0 cf_2736 TCMID_I_11918 itcm_i_2472 2473 artemisinin 63968-64-9 68827 CHEMBL269671 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C 0 SMIT08863 TCMID_I_23257 MOL007424 itcm_i_2473 2474 7-epi-loganin 10548420 CHEMBL1081586 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT05233 TCMID_I_28116 MOL003099 itcm_i_2474 2475 lismol C=C1CC/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O 0 SMIT03356 TCMID_I_28716 MOL000837 itcm_i_2475 2476 (2e,4e,6e,8e)-octadeca-2,4,6,8-tetraenoic acid 25448-06-0 11778225 CCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O CCCCCCCCCC=CC=CC=CC=CC(=O)O 0 SMIT09874 MOL008612 itcm_i_2476 2477 sugebiol C/C(C)=C\CC[C@@H](C)C1/C=C\[C@](C)(O)[C@H](O)C1 0 SMIT06055 TCMID_I_29801 MOL004075 itcm_i_2477 2478 dihydralazine sulfate 7327-87-9 81764 itcm_i_2478 2479 palmitone 502-73-8 94741 CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC 0 SMIT07370 TCMID_I_16551 MOL005644 itcm_i_2479 2480 4-ethoxycarbonyl-2-quinolinone 5466-27-3 160782 CHEMBL1561047 CCOC(=O)C1=CC(=O)NC2=CC=CC=C21 2 SMIT15322 TCMID_I_7397 itcm_i_2480 2481 4-hydroxy-3,5-dimethoxycinnamic acid itcm_i_2481 2482 sylvestroside iii 71431-24-8 101967018 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CC=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)O)OC(=O)C3=COC(C(C3CC=O)C=C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT10467 TCMID_I_24891 MOL009322 itcm_i_2482 2483 thunbergol 25269-17-4 5363523 C/C/1=C\CCC(/C=C/C(CC/C(=C/CC1)/C)C(C)C)(C)O CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O 0 SMIT03683 MOL001234 itcm_i_2483 2484 promethazine hydrochloride 58-33-3 6014 itcm_i_2484 2485 bve 111-34-2 8108 CHEMBL3561125 CCCCOC=C CCCCOC=C 0 SMIT08488 MOL006954 itcm_i_2485 2486 wogonin 5-Β-d-glucoside 51136398 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT18227 TCMID_I_22703 itcm_i_2486 2487 oxotuberostemonine ? C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10540 MOL009408 itcm_i_2487 2488 4-methyl-2,3-dihydrofuran 34314-83-5 36744 CC1=COCC1 CC1=COCC1 0 SMIT12427 MOL011546 itcm_i_2488 2489 sec-hydroxyaegineticacid 15693862 C/C(=C\C(=O)O)/C=C/[C@@]1([C@](CC[C@@H](C1(C)C)O)(C)O)O 0 SMIT15802 TCMID_I_9766 itcm_i_2489 2490 glyceryl-1-monobehenate 473-06-3 442463 CC1=CCC2C(=O)C1C2(C)C CC1=CCC2C(=O)C1C2(C)C 0 SMIT10132 MOL008927 itcm_i_2490 2491 ercycibes a SMIT02198 TCMID_I_24591 itcm_i_2491 2492 methyl 3,4,6-tri-o-galloyl-Β-d-glucopyranoside SMIT16729 TCMID_I_14765 itcm_i_2492 2493 o-acetyl-columbianetin 161409 CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT01699 TCMID_I_23310 itcm_i_2493 2494 lactiflorin 14605198 C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O 1 SMIT04264 cf_1378 TCMID_I_12434 MOL001921 itcm_i_2494 2496 (s)-1-boc-3-methylpiperazine 147081-29-6 7023035 C[C@H]1CN(CCN1)C(=O)OC(C)(C)C CC1CN(CCN1)C(=O)OC(C)(C)C 0 SMIT11767 MOL010771 itcm_i_2496 2497 pentene 109-67-1 8004 CHEMBL295337 CCCC=C CCCC=C 0 SMIT09969 MOL008734 itcm_i_2497 2498 entadamide-a-(c)micro-d-glucopyranoside itcm_i_2498 2499 5,7-dimethoxy-8-((3-methylbut-2-en-1-yl)oxy)-2h-chromen-2-one CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)C1C(=O)[C@H](O)[C@@H](C)[C@]2(O)CCc3ccoc3 1 SMIT06891 MOL005081 itcm_i_2499 2501 saligenol 32880 5146 CHEMBL280802 C1=CC=C(C(=C1)CO)O C1=CC=C(C(=C1)CO)O 1 SMIT13008 MOL012220 itcm_i_2501 2502 (s)-(+)-alpha-phellandrene 2243-33-6 443160 CC1=CC[C@H](C=C1)C(C)C CC1=CCC(C=C1)C(C)C 0 SMIT02848 MOL000200 itcm_i_2502 2503 tamarixinol 119708-39-3 171649 CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O 1 SMIT04654 TCMID_I_20645 MOL002405 itcm_i_2503 2504 alpha-pinene TCMID_I_23880 itcm_i_2504 2505 3Β-[(Α-l-arabinopyranosyl)oxy]-19Α-hy-droxyurs-12-en-28-oicacid 28-Β-d-glucopyra-nosyl ester SMIT14354 TCMID_I_1586 itcm_i_2505 2506 dichotomoside d 10439386 CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)OCCCC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)OCCCC)OC)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT15040 TCMID_I_5429 itcm_i_2506 2507 soladulcidin 511-98-8 255997 CHEMBL1976775 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1 0 SMIT08403 MOL006858 itcm_i_2507 2508 (s)-hygrine 65941-22-2 443144 CC(=O)C[C@@H]1CCCN1C CC(=O)CC1CCCN1C 0 SMIT04375 MOL002064 itcm_i_2508 2509 beta-d-arabinopyranose 6748-95-4 444173 C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O C1C(C(C(C(O1)O)O)O)O 0 SMIT08658 MOL007173 itcm_i_2509 2510 3-o-benzoyl-20-deoxyingenol 102170523 C[C@@H]1CC2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)C CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)O)C 1 SMIT04796 TCMID_I_28523 MOL002583 itcm_i_2510 2511 guaiaeol-o-Β-d-diglucopyranoside CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CCC5[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12403 MOL011518 itcm_i_2511 2512 phorbol-12-butyrate-13-laurate 71586739 CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)CCC)C)O)C=C(C4=O)C)O)CO 0 SMIT00472 TCMID_I_17170 MOL001636 itcm_i_2512 2513 kaempferol-3-o-Α-l-rhamnosyl(1?)-Β-d-glucoside 32602-81-6 5318761 CHEMBL442988 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O 3 SMIT06972 MOL005175|MOL006114 itcm_i_2513 2514 p-nitrobenzoic acid octadecyl ester 11200948 CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-] 1 SMIT10774 MOL009683 itcm_i_2514 2515 kvannin 1760-27-6 74477 CHEMBL1708543 CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3 3 SMIT05666 TCMID_I_12390 MOL003625 itcm_i_2515 2516 2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C=C(C)/CC/C=C(C)/CC[C@H]1OC1(C)C 0 SMIT03891 MOL001485 itcm_i_2516 2517 daturameteloside i C1[C@H](CC2=CC[C@@H]3[C@@H]([C@@]2([C@H]1O)C)C[C@H]([C@]1([C@@H]3CC[C@@H]1[C@H]([C@H]1OC(=O)C(=C(C1)C)CO)C)C)O)O[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO SMIT12398 MOL011513 itcm_i_2517 2518 2-tetradecanone 2345-27-9 75364 CCCCCCCCCCCCC(=O)C CCCCCCCCCCCCC(=O)C 0 SMIT06777 MOL004946 itcm_i_2518 2519 stevein 36286-69-8 5321501 COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O 3 SMIT05144 TCMID_I_31942 MOL003000 itcm_i_2519 2520 l-uridine 26287-69-4 466466 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O 1 SMIT02918 MOL000284 itcm_i_2520 2521 myristyl acetate 638-59-5 12531 CHEMBL2228462 CCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCOC(=O)C 0 SMIT11219 MOL010149 itcm_i_2521 2522 9(10)z,Α-trans-bergamotenol 71095386 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)/CO 0 SMIT14458 TCMID_I_2307 itcm_i_2522 2523 eurostoside_qt 85802-33-1 OC[C@]1(O)O[C@H](OC2OC=C[C@H]3CC=C(COC(=O)\C=C\c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT12758 MOL011918 itcm_i_2523 2524 forsythide_qt O=C(O)/C1=C/O[C@@H](O)C2C(C(=O)O)CCC12 0 SMIT05396 MOL003300 itcm_i_2524 2525 plantagoguanidinic,acid C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09196 TCMID_I_30551 MOL007837 itcm_i_2525 2526 polygosides a CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11456 MOL010404 itcm_i_2526 2527 plantaginin 26046-94-6 5320623 CHEMBL2312739 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT09153 TCMID_I_17491 MOL007778 itcm_i_2527 2528 4-hydroxy-2-methoxybenzoic acid 90111-34-5 12695575 COC1=C(C=CC(=C1)O)C(=O)O COC1=C(C=CC(=C1)O)C(=O)O 1 SMIT08654 MOL007169 itcm_i_2528 2529 2-methylpentan-3-one 565-69-5 11265 CCC(=O)C(C)C CCC(=O)C(C)C 0 SMIT08987 MOL007578 itcm_i_2529 2530 2,3-dihydroirigenin COc3cc([C@@H]2COc1cc(O)c(OC)c(O)c1C2=O)cc(O)c3OC 2 SMIT15075 cf_4978 TCMID_I_5646 itcm_i_2530 2531 melampyroside 55785-60-9 OC[C@]1(O)O[C@H](OC2OC=C[C@H]3CC=C(COC(=O)c4ccccc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT09158 TCMID_I_13649 MOL007783 itcm_i_2531 2532 gypenoside xxxvi 90058-55-2 C(=O)[C@@]12[C@@]3([C@](C)([C@@]4(C)[C@](CC3)([C@@H](C(O[C@@H]5O[C@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@@H](O)[C@H](O)[C@H]5O)(CCC=C(C)C)C)CC4)[H])CC[C@]1(C(C)(C)[C@@H](O[C@H]7[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@@H](O)CO7)CC2)[H])[H] 0 SMIT11062 TCMID_I_9144 MOL009983 itcm_i_2532 2533 (1r,2r,4s)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane 515-13-9 6918391 CHEMBL448502 CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C 0 SMIT03747 MOL001303 itcm_i_2533 2534 vaccarin 53452-16-7 71307582 C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO)O)O)O)O)O C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O 3 cf_5282 TCMID_I_22286 MOL008910 itcm_i_2534 2535 fe itcm_i_2535 2536 andrographidine e 113963-41-0 13963769 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)OC COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)OC 3 SMIT09543 TCMID_I_1155 MOL008227 itcm_i_2536 2537 pentahydroxybufostane CC(CC[C@](C)(O)C(C)(C)O)[C@H]3CCC4[C@@H]2C(O)C[C@@H]1CC(O)CCC1(C)C2CC(O)C34C 0 SMIT14033 TCMID_I_16828 MOL013380 itcm_i_2537 2538 1-(4-hydroxy-3-methoxyphenyl)propan-1,2-diol 53320292 CHEMBL1682391 C[C@@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)O 1 SMIT15883 TCMID_I_10451 itcm_i_2538 2539 sitogenin C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09799 MOL008523 itcm_i_2539 2540 sanguiinh11 452242 C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 SMIT17566 TCMID_I_19268 itcm_i_2540 2541 ganodericacid c1 471004 CHEMBL1922180 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT15476 TCMID_I_8167 itcm_i_2541 2542 (4ar,7r,8r)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3h-naphthalen-2-one 363610-34-8 10262534 CHEMBL71537 C[C@]12CC[C@H]([C@](C1=CC(=O)CC2)(C)O)O CC12CCC(C(C1=CC(=O)CC2)(C)O)O 0 SMIT10492 MOL009349 itcm_i_2542 2543 4-amino-1-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 65-46-3 6175 CHEMBL95606 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O 1 SMIT10689 MOL009574 itcm_i_2543 2544 macrostemonoside e 151140-39-5 3083447 CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(C5)[C@@]6([C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)C6(C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O 0 cf_5649 TCMID_I_13323 MOL007639 itcm_i_2544 2545 curculigosaponin g_qt CC(C)C(C)/C=C/[C@@H](C)C4CC[C@H]3/C2=C/C[C@@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C 0 SMIT06093 MOL004123 itcm_i_2545 2546 6-methoxy-aristololactam CCCC=c1oc(=O)c2c1CCC(C(=O)CCC)[C@H]2O 0 SMIT07358 TCMID_I_13837 MOL005632 itcm_i_2546 2547 ent-2-oxo-15,16-dihydroxypimar-8(14)-en-16-o-β-glucopyranoside CC3(C)CC(=O)C[C@@]4(C)[C@@H]2CC[C@](C)([C@H](O)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C=C2/CC[C@H]34 0 cf_5486 TCMID_I_16309 itcm_i_2547 2548 2-methyl-5-carboxymethyl-7-hydroxychromanone 5319543 C[C@H]1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O 1 SMIT01034 TCMID_I_14212 MOL002234 itcm_i_2548 2549 (2r,3r)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol 73149-51-6 332806 CHEMBL469916 COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO 2 SMIT13878 MOL013191 itcm_i_2549 2550 28-β-d-glucoside-2α,3β,19α-trihydroxy-12-ursen-28-oic acid C[C@@H]7CC[C@]6(C(=O)OC1OC(CO)C(O)C(O)C1O)CC[C@@]25C[C@]24CC[C@H]3[C@@](C)(C)[C@@H](O)[C@H](O)C[C@]3(C)[C@H]4C/C=C5/[C@@H]6[C@]7(C)O 0 cf_6909 itcm_i_2550 2551 vomifoliol 23526-45-6 5280462 CHEMBL463088 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C 0 SMIT04912 TCMID_I_22599 MOL002722 itcm_i_2551 2552 crotonaldehyde 123-73-9 447466 CHEMBL1086445 C/C=C/C=O CC=CC=O 0 SMIT07680 TCMID_I_23071 MOL005999 itcm_i_2552 2553 (+)-selina-4,11-dien-14-al 6431309 CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C=O)C 0 SMIT17654 TCMID_I_19663 itcm_i_2553 2554 anis alcohol 105-13-5 7738 CHEMBL294431 COC1=CC=C(C=C1)CO COC1=CC=C(C=C1)CO 1 SMIT06919 MOL005117 itcm_i_2554 2555 1-deoxy-d-lyxitol 53802272 C[C@H]([C@H]([C@@H](CO)O)O)O 0 SMIT15001 TCMID_I_5191 itcm_i_2555 2556 isograbrol C/C(C)=C/Cc3cc2C(=O)C[C@H](c1ccc(O)cc1)Oc2c(C/C=C(C)\C)c3O 2 SMIT06785 cf_2434 TCMID_I_11443 MOL004954 itcm_i_2556 2557 2-methoxy-5-[(z)-prop-1-enyl]phenol 1781945 C/C=C\C1=CC(=C(C=C1)OC)O 1 SMIT08524 MOL007001 itcm_i_2557 2558 ethyl but-2-enoate 10544-63-5 12191 CCOC(=O)C=CC CCOC(=O)C=CC 0 SMIT07507 MOL005799 itcm_i_2558 2559 Γ-terpinene 7461 CHEMBL449693 CC1=CCC(=CC1)C(C)C 0 SMIT17871 TCMID_I_20974 itcm_i_2559 2560 mukurozisaponin y2 87781-65-5 [H][C@@]%10(O[C@@H]9[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]8CC[C@]7(C)[C@@]6([H])CCC5[C@]2([H])CC(C)(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@@H](O)C[C@H]4O)CC[C@@]5(C)[C@]6(C)CC[C@@]7(C)[C@]8(C)CO)[C@@H]9O)OC[C@H](O)[C@H](O)[C@H]%10O 0 SMIT11412 TCMID_I_15029 MOL010356 itcm_i_2560 2561 rhamnetin-3-o-rhamnosyl(1?)-rhamnopyranoside SMIT17443 TCMID_I_18666 itcm_i_2561 2562 nsc692928 81203-57-8 5469789 CHEMBL368712 CCCCCCC/C=C\CC#CC#C[C@H](C=C)O CCCCCCCC=CCC#CC#CC(C=C)O 0 SMIT08919 MOL007502 itcm_i_2562 2563 artemisinin b 145941-07-7 126891 C[C@@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O CC1CCC(C2(C1CC=C(C2O)C)O)C(=C)C(=O)O 0 SMIT08854 MOL007410 itcm_i_2563 2564 florilenalin isopentoic C=C2CC1OC(=O)C(=C)[C@@H]1CC3C2CCC3(C)O.COC(=O)CC(C)(C)C 0 SMIT12594 MOL011725 itcm_i_2564 2565 [(3r)-3,7-dimethylocta-1,6-dien-3-yl] acetate 115-95-7 8294 CHEMBL502773 CC(=CCCC(C)(C=C)OC(=O)C)C CC(=CCCC(C)(C=C)OC(=O)C)C 0 SMIT03575 MOL001103 itcm_i_2565 2566 l-aspartic acid 56-84-8 5960 CHEMBL274323 C([C@@H](C(=O)O)N)C(=O)O C(C(C(=O)O)N)C(=O)O 0 SMIT02537 TCMID_I_1886 itcm_i_2566 2567 alpha-hydroxytetrasocsanoic acid SMIT02062 TCMID_I_24259 itcm_i_2567 2568 3-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester_qt C[C@H]9O[C@H](OC(=O)[C@]15CCC(C)(C)CC1/C4=C/C[C@H]2[C@@](C)(CCC3[C@](C)(C(=O)O)[C@@H](O)CCC23C(=O)O)[C@]4(C)CC5)[C@H](O[C@H]8O[C@@H](C)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]9O 0 SMIT12352 MOL011459 itcm_i_2568 2569 (?-machilusin 188429 C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 2 SMIT16389 TCMID_I_13288 itcm_i_2569 2570 methyl butenone 814-78-8 13143 CC(=C)C(=O)C CC(=C)C(=O)C 0 SMIT07580 MOL005886 itcm_i_2570 2571 (1r,4s,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol 546-79-2 62367 CC(C)C12CCC(C1C2)(C)O CC(C)C12CCC(C1C2)(C)O 0 SMIT10412 MOL009252 itcm_i_2571 2572 salvianolic acid b TCMID_I_23168 MOL007074 itcm_i_2572 2573 quercetin-3-alpha-l-rhamnohuranoside SMIT19459 TCMID_I_31885 itcm_i_2573 2574 nsc707002 595-17-5 397934 CHEMBL1977415 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C)C 0 SMIT12675 MOL011825 itcm_i_2574 2575 narcissoside 604-80-8 5481663 CHEMBL258394 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 SMIT05718 MOL003686 itcm_i_2575 2576 sextone b 108-87-2 7962 CC1CCCCC1 CC1CCCCC1 0 SMIT06758 MOL004919 itcm_i_2576 2577 bbv-029618 55896-93-0 12225100 CCOC(=O)CS(=O)(=O)Cl CCOC(=O)CS(=O)(=O)Cl 0 SMIT07647 MOL005963 itcm_i_2577 2578 isolind-eroxide SMIT18775 TCMID_I_25102 itcm_i_2578 2579 [(9r)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (z)-2-methylbut-2-enoate 19427-82-8 668079 C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 SMIT13795 MOL013098 itcm_i_2579 2580 neoarctin b 46173975 COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC 4 SMIT11843 TCMID_I_15332 MOL010869 itcm_i_2580 2581 5alpha,6alpha-expoxymogroside i e1_qt COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11169 MOL010098 itcm_i_2581 2582 5 -methoxy-bilobetin 77053-35-1 COc1cc(cc(c1OC)c2c(cc(c3c2oc(cc3=O)c4ccc(cc4)O)O)O)c5cc(=O)c6c(cc(cc6o5)O)O 6 SMIT12449 MOL011569 itcm_i_2582 2583 3,4-dimethoxy benzoic acid 34152 7121 CHEMBL118903 COC1=C(C=C(C=C1)C(=O)O)OC COC1=C(C=C(C=C1)C(=O)O)OC 1 SMIT18698 TCMID_I_24789 itcm_i_2583 2584 oxalic ether 95-92-1 7268 CHEMBL3183226 CCOC(=O)C(=O)OCC CCOC(=O)C(=O)OCC 0 SMIT07661 MOL005978 itcm_i_2584 2585 cimilactone a 468733-06-4 10908062 C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C CC1CC(=O)OC2C1C3(C(CC45CC46CCC(C(C6CCC5C3(C2)C)(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C 0 SMIT12874 MOL012063 itcm_i_2585 2586 ponticaepoxide 3562-36-5 102368592 CC#CC#CC#C/C=C/[C@@H]1[C@H](O1)C=C CC#CC#CC#CC=CC1C(O1)C=C 0 SMIT08848 TCMID_I_17705 MOL007402 itcm_i_2586 2587 neocynapanogenin c3-o-Β-d-oleandropyranoside SMIT16823 TCMID_I_15380 itcm_i_2587 2588 punicalagin 65995-63-3 44584733 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O 8 cf_2723 TCMID_I_18190 MOL009146 itcm_i_2588 2589 anisketone 122-84-9 31231 CHEMBL473366 CC(=O)CC1=CC=C(C=C1)OC CC(=O)CC1=CC=C(C=C1)OC 1 SMIT13889 MOL013203 itcm_i_2589 2590 putranjivain a O1[C@]23[C@]4(O)[C@@H]5[C@]6(C3)[C@@H]1[C@@]1(O[C@@]2(O)[C@]4(OC2=C5C(=CC(=C2O)O)C(=O)O[C@@H]2[C@@H]3OC(=O)C4=CC(=C(O)C(=C4C4=C(O)C(=C(O)C=C4C(=O)OC[C@@H](O[C@H]2OC(=O)C2=CC(=C(O)C(=C2)O)O)[C@H]3OC6=O)O)O)O)O)OC[C@@H](O)[C@@H]1O SMIT08378 TCMID_I_18214 MOL006816 itcm_i_2590 2591 ginsenoside-f1_qt 53963-43-2 9809542 CHEMBL584011 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C 0 SMIT13401 MOL012662 itcm_i_2591 2592 3-cyclohexen-1-methanol 1679-51-2 15512 CHEMBL3188995 C1CC(CC=C1)CO C1CC(CC=C1)CO 0 SMIT13122 MOL012359 itcm_i_2592 2593 dauricine TCMID_I_4684 itcm_i_2593 2594 9-methoxy-nb-methylgeissoschizol 101159091 C/C=C/1\C[N@@+]2(CCC3=C([C@@H]2C[C@@H]1CCO)NC4=C3C(=CC=C4)OC)C CC=C1C[N+]2(CCC3=C(C2CC1CCO)NC4=C3C(=CC=C4)OC)C 2 cf_4064 TCMID_I_14017 itcm_i_2594 2595 neostenine 477953-07-4 11536426 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C 0 SMIT00760 cf_669 TCMID_I_15451 MOL009403 itcm_i_2595 2596 periplocoside h1 CO[C@H]8C[C@H](O[C@H]7CC[C@@]1(C)/C(=C\C[C@@H]5[C@@H]1CC[C@]6(C)[C@H]([C@H](C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]56)C7)O[C@H](C)[C@H]8O[C@@H]9O[C@H](C)[C@H](O)[C@@H]%10OCC(=O)O[C@@H]9%10 0 cf_5615 TCMID_I_16937 itcm_i_2596 2597 sbu 106-97-8 7843 CHEMBL134702 CCCC CCCC 0 SMIT10092 MOL008879 itcm_i_2597 2598 capillartemisin 85819-52-9 6439717 CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(\C)/CO)O)C 1 SMIT02223 TCMID_I_24639 itcm_i_2598 2599 [(3ar,4r,7ar)-5-[(1s)-4-acetoxy-1-methyl-butyl]-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-4-yl] acetate C/C(C=O)=C/CC[C@]3(C)[C@@H]1C[C@H]2[C@@H](C1)[C@]23C 0 SMIT06068 MOL004092 itcm_i_2599 2600 6-hydroxykaempferol-3-o-beta-d-glucoside O=c3c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc4cc(O)c(O)c(O)c34 3 SMIT04940 MOL002751 itcm_i_2600 2601 bisdehydrostemoninine a CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10520 TCMID_I_26182 MOL009381 itcm_i_2601 2602 progallin a 831-61-8 13250 CHEMBL453196 CCOC(=O)C1=CC(=C(C(=C1)O)O)O CCOC(=O)C1=CC(=C(C(=C1)O)O)O 1 SMIT04255 TCMID_I_35665 MOL001907 itcm_i_2602 2603 echinacoside TCMID_I_23179 MOL008875 itcm_i_2603 2604 notoginseoside fe 88105-29-7 90657714 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)C 0 SMIT13412 MOL012674 itcm_i_2604 2605 methyl 6-o-p-trans-coumaroyl-Β-d-glucopyra-noside SMIT16571 TCMID_I_14251 itcm_i_2605 2606 n-isobutyl-4,5-dihydroxy-2 e-decaenamide 73804405 CCCCCC(C(C=CC(=O)NCC(C)C)O)O 0 SMIT15991 TCMID_I_11267 itcm_i_2606 2607 saponin_qt 8047-15-2 CC[Si](CC)(CC)O[C@H]1CC[C@]2([C@H]([C@]1(C)C=O)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COCc7ccccc7)N)OCc8ccccc8)O[C@H]9[C@H]1[C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)OC(O1)(C)C)O[Si](CC)(CC)CC)C)C)C 5 SMIT11243 MOL010174 itcm_i_2607 2608 azukisaponin vi 13035678 CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 cf_1391 TCMID_I_2070 itcm_i_2608 2609 damasione 23726-91-2 5374527 CHEMBL4565078 C/C=C/C(=O)C1=C(CCCC1(C)C)C CC=CC(=O)C1=C(CCCC1(C)C)C 0 SMIT11186 MOL010115 itcm_i_2609 2610 neolignan C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08730 TCMID_I_30527 MOL007261 itcm_i_2610 2611 glut-5-en-3Β-yl acetate CC(=O)O[C@H]2CCC3/C(C(=O)O)=C\O[C@@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C23 0 SMIT07975 MOL006333 itcm_i_2611 2612 (4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 11367121 CC1=CC(=O)CC([C@@H]1O)(C)C CC1=CC(=O)CC(C1O)(C)C 0 SMIT03815 MOL001379 itcm_i_2612 2613 oleanic acid-28-o-β-d-glucopyranoside C[C@]6(C)CCC5(C(=O)OC1OC(CO)C(O)C(O)C1O)CC[C@]4(C)/C(=C\CC3C2(C)CCC(O)[C@@](C)(C)C2CCC34C)C5C6 0 cf_6979 itcm_i_2613 2614 (2s,3r,4s,5s,6r)-2-[4-(2-hydroxyethyl)-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 10959332 CHEMBL2332680 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CCO 1 SMIT08342 MOL006776 itcm_i_2614 2615 (5s)-5-[(1r)-1,5-dimethylhex-4-enyl]-2-methylcyclohexa-1,3-diene 207-804-2 CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C 0 SMIT03423 MOL000929 itcm_i_2615 2616 ethyl tetracosanate 24634-95-5 141135 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT03904 MOL001499 itcm_i_2616 2617 acetol 116-09-6 8299 CC(=O)CO CC(=O)CO 0 SMIT06400 MOL004482 itcm_i_2617 2618 rutin(rutinum) itcm_i_2618 2619 a-formy1-a-terthieny1 SMIT02269 TCMID_I_24733 itcm_i_2619 2620 ussurienine 494802 CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)OC CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)OC 1 SMIT11260 MOL010195 itcm_i_2620 2621 ()-camphorquinone 10334-26-6 641916 C[C@@]12CC[C@@H](C1(C)C)C(=O)C2=O CC1(C2CCC1(C(=O)C2=O)C)C 0 SMIT09995 MOL008770 itcm_i_2621 2622 myricitrin TCMID_I_23102 MOL002007 itcm_i_2622 2623 (2r,3r)-4-methoxyl-distylin 60761-00-4 109010 C[C@]12CC[C@H](C[C@@H]1O)C(O2)(C)C 0 SMIT08516 MOL006992 itcm_i_2623 2624 1,2-dioctadecanoyl-sn-glycerol 10567-21-2 9543705 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC 0 SMIT12236 MOL011314 itcm_i_2624 2625 n-methylphoebine 101731569 C[N+]1(CCC2=C3[C@@H]1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C C[N+]1(CCC2=C3C1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C 2 SMIT08031 TCMID_I_14666 MOL006406 itcm_i_2625 2626 erlangerin d 101201269 CC(=O)O[C@]12[C@@H](C3=CC4=COC=C4C=C3C[C@@]1(COC2=O)O)C5=CC(=C(C(=C5)OC)OC)OC CC(=O)OC12C(C3=CC4=COC=C4C=C3CC1(COC2=O)O)C5=CC(=C(C(=C5)OC)OC)OC 3 SMIT03596 MOL001127 itcm_i_2626 2627 chrysophanol-1-o-Β-d-glucoside 13241-28-6 442731 CHEMBL443804 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT14664 TCMID_I_3620 itcm_i_2627 2628 kadsurin a 99340-07-5 442885 CHEMBL37432 C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 1 SMIT02947 TCMID_I_12010 MOL000323 itcm_i_2628 2629 3-[(2s)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril 27495-36-9 161570 CC(C)([C@@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O 2 SMIT05467 MOL003387 itcm_i_2629 2630 Ψ-taraxasteryl acetate 13970053 CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)C 0 SMIT17854 TCMID_I_20690 itcm_i_2630 2631 kcl itcm_i_2631 2632 alpha-gurjunene 489-40-7 15560276 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@H]13)C CC1CCC2C(C2(C)C)C3=C(CCC13)C 0 SMIT02358 TCMID_I_24953 itcm_i_2632 2633 5-methyl-2-phenylindole 13228-36-9 83247 CC1=CC2=C(C=C1)NC(=C2)C3=CC=CC=C3 CC1=CC2=C(C=C1)NC(=C2)C3=CC=CC=C3 3 SMIT13607 MOL012881 itcm_i_2633 2634 glaocogenin cmono-d-thevetoside 44584779 CHEMBL507772 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@H]4CC=C3C2)C)C)O)OC)O 0 SMIT15597 TCMID_I_8506 itcm_i_2634 2635 4-ethenyl-2,2,4-trimethyl-3-(1-methylethenyl)-cyclohexane-methanol 5317224 CC(=C)C1C(C(CCC1(C)C=C)CO)(C)C 0 cf_5051 TCMID_I_7392 itcm_i_2635 2636 2,6-dimethyl-3,5,7-octatriene-2-ol, ,e,e- 5363695 C/C(=C\C=C\C(C)(C)O)/C=C CC(=CC=CC(C)(C)O)C=C 0 SMIT09631 MOL008324 itcm_i_2636 2637 ginsenoside-rg4 126223-28-7 102004835 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5/C(=C\CC=C(C)C)/C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=CCC=C(C)C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13404 MOL012665 itcm_i_2637 2638 (+)-selina-3,11-dien-9-ol 22212097 CC1=CCC[C@]2([C@H]1C[C@@H](CC2O)C(=C)C)C CC1=CCCC2(C1CC(CC2O)C(=C)C)C 0 SMIT17656 TCMID_I_19667 itcm_i_2638 2639 picrocrocin TCMID_I_17316 itcm_i_2639 2640 l-pipecilic acid SMIT02012 TCMID_I_24118 itcm_i_2640 2641 13,14-epoxide 9,11,12-trihydroxytriptolide SMIT15274 TCMID_I_7044 itcm_i_2641 2642 1,1,5,5-tetramethyl-4-methano-2,3,4,6,7,10-hexahydronaphthalene 5321892 CC1(CCC=C2C1C(=C)CCC2(C)C)C 0 cf_4847 TCMID_I_21181 itcm_i_2642 2643 pseudolarolide h C[C@@H]7C[C@]6(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)[C@@H]2CC[C@H]1C(C)(C)OC(=O)/C=C\[C@@]15C[C@]2(CC[C@]34C)OO5)O6)OC7=O 0 cf_5262 TCMID_I_18034 itcm_i_2643 2644 2,3-dihydro-4-hydroxy-2-indole-3-acetonitrile 5316720 C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O 1 cf_731 TCMID_I_5636 MOL005588 itcm_i_2644 2645 eurostoside 85802-33-1 OC[C@]1(O)O[C@H](OC2OC=C[C@H]3CC=C(COC(=O)\C=C\c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT12757 TCMID_I_28661 MOL011917 itcm_i_2645 2646 zinc2038914 98168-21-9 6560259 CC[C@@H](C(=C)C)O CCC(C(=C)C)O 0 SMIT09338 MOL007999 itcm_i_2646 2647 periplocoside m 116782-73-1 134715182 C[C@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC 0 SMIT07389 cf_5620 TCMID_I_16942 MOL005665 itcm_i_2647 2648 neodiosbulbin 66756-57-8 146159456 C[C@]12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5 CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5 1 SMIT10886 MOL009803 itcm_i_2648 2649 (1r,3s)-1-isopropyl-4-methylcyclohex-4-ene-1,3-diol 11789644 CC1=CC[C@@](C[C@@H]1O)(C(C)C)O 0 SMIT03737 MOL001292 itcm_i_2649 2650 3-o-Α-l-arabinofuranosyl kaempferol 7-o-Α-l-rhamnopyranoside C=C1CC[C@H](C(C)C)/C2=C/C(C)(C)CC[C@@H]12 0 SMIT07999 MOL006360 itcm_i_2650 2651 akebin a SMIT02094 TCMID_I_24330 itcm_i_2651 2652 neoastilbin 54081-47-9 442437 CHEMBL1314522 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT13813 MOL013118 itcm_i_2652 2653 diterbutyl phthalate 30448-43-2 121712 CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)(C)C 1 SMIT18973 TCMID_I_25814 itcm_i_2653 2654 14-acetyl-12-senecioyl-2e,8z,10e-atractylentriol 113269-36-6 C/C(C)=C\C(=O)O[C@@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O 0 SMIT02711 MOL000022 itcm_i_2654 2655 glycoside e_qt O=C(O)C5(O)C[C@@H](CC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c3cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)C5 4 SMIT07388 MOL005664 itcm_i_2655 2656 4-heptadecyl-3-henicosenol OCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC 0 SMIT12534 MOL011663 itcm_i_2656 2657 (+)-pinoresinol-3-hydroxy-4-methyl-4-pentenyl ether 5320616 CC(=C)C(CCOC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC)O 2 cf_3072 itcm_i_2657 2658 platycoside c 101937509 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)OC9C(C(C(CO9)O)O)O 0 SMIT07739 TCMID_I_26264 MOL006060 itcm_i_2658 2659 (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymet 55304-02-4 21607811 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT05682 MOL003643 itcm_i_2659 2660 acetyl astragaloside i CC(=O)O[C@@H]8CO[C@@H](O[C@H]7CC[C@]16CC14CC[C@]3(C)[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6C7(C)C)[C@H](OC(C)=O)[C@H]8OC(C)=O 0 SMIT14134 cf_3127 TCMID_I_326 itcm_i_2660 2661 (s)-stylopine 84-39-9 440583 CHEMBL1922602 C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 2 SMIT03885 MOL001476 itcm_i_2661 2662 oleanane 471-67-0 9548717 C[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C 0 SMIT07168 TCMID_I_33769 MOL005403 itcm_i_2662 2663 gingerglycolipid a 145937-22-0 10349562 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT04690 MOL002461 itcm_i_2663 2664 (3r)-2-hydroxymethylbutane-1,2,3,4-tetrol 10820745 C([C@H](C(CO)(CO)O)O)O 0 SMIT15885 TCMID_I_10470 itcm_i_2664 2665 3Α,15Α,22Α-trihydroxylanosta-7,9(11),24-trien-26-oic acid [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)[C@@H](O)C/C=C(\C)/C(=O)O)O)C)C)C)O SMIT12073 MOL011138 itcm_i_2665 2666 3,7-dimethylocta-2,6-dien-1-yl formate 105-86-2 5282109 CHEMBL3182514 CC(=CCC/C(=C/COC=O)/C)C CC(=CCCC(=CCOC=O)C)C 0 SMIT08556 MOL007044 itcm_i_2666 2667 (4ar,5s,8r,8ar)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one 53402-16-7 101652097 CHEMBL4062985 CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1=O)(C)O)C(C)C CC1=CC2C(CCC(C2CC1=O)(C)O)C(C)C 0 SMIT03697 MOL001249 itcm_i_2667 2668 (s)-dencichine 440259 C([C@@H](C(=O)O)N)NC(=O)C(=O)O 0 SMIT14985 TCMID_I_5104 itcm_i_2668 2669 nishindaside_qt 88204-92-6 COC3C[C@H]2C(O)/C=C(COC(=O)c1ccc(O)cc1)\[C@H]2C(O)O3 1 SMIT12761 MOL011921 itcm_i_2669 2670 allo-l-isoleucine 1509-34-8 99288 CHEMBL56053 CC[C@@H](C)[C@@H](C(=O)O)N CCC(C)C(C(=O)O)N 0 SMIT12471 MOL011595 itcm_i_2670 2671 sophoraflavanone,g 97938-30-2 72936 CHEMBL243148 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 SMIT08222 TCMID_I_29812 MOL006641 itcm_i_2671 2672 mik 108-10-1 7909 CHEMBL285323 CC(C)CC(=O)C CC(C)CC(=O)C 0 SMIT08991 MOL007582 itcm_i_2672 2673 d 3 (ester) 4376-18-5 20392 CHEMBL243609 COC(=O)C1=CC=CC=C1C(=O)O COC(=O)C1=CC=CC=C1C(=O)O 1 SMIT11327 MOL010268 itcm_i_2673 2674 clematichinenoside ar2_qt C[C@@H]8O[C@H](O[C@@H]1[C@@H](O)C(=O)CO[C@@H]1O[C@H]6CC[C@@]2(C)[C@H](CC[C@@]5(C)[C@H]2C/C=C\4[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]45C)C6(C)C)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)[C@H]8O 0 SMIT03284 MOL000754 itcm_i_2674 2675 13-methylmyristate 2485-71-4 151014 CHEMBL495851 CC(C)CCCCCCCCCCCC(=O)O CC(C)CCCCCCCCCCCC(=O)O 0 SMIT05970 MOL003977 itcm_i_2675 2676 saikogenin g 18175-79-6 21594258 CHEMBL3792450 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C 0 SMIT17532 TCMID_I_19120 MOL004634 itcm_i_2676 2677 (+)-medioresinol di-o-beta-d-glucopyranoside_qt COc4cc([C@@H]1OC[C@H]2[C@@H]1COC2c3cc(OC)c(O)c(OC)c3)ccc4O 2 SMIT05305 MOL003182 itcm_i_2677 2678 6-hydroxycoumarin-7-o-Β-d-apiofuranosyl-(1?)-o-Β-d-glucopyranoside O=c4ccc3c(O)cc(OC2OC(CO[C@@H]1OCC(O)(CO)C1O)C(O)C(O)C2O)cc3o4 2 SMIT13421 MOL012685 itcm_i_2678 2679 2-(2-hydroxy-4-methoxyphenyl)-6-benzofuranol 67685-33-0 641806 CHEMBL3358806 COC1=CC(=C(C=C1)C2=CC3=C(O2)C=C(C=C3)O)O COC1=CC(=C(C=C1)C2=CC3=C(O2)C=C(C=C3)O)O 3 SMIT05102 MOL002953 itcm_i_2679 2680 wln: zr dvh 556-18-3 11158 CHEMBL1885510 C1=CC(=CC=C1C=O)N C1=CC(=CC=C1C=O)N 1 SMIT03187 MOL000632 itcm_i_2680 2681 ga119 CC1C[C@]25C[C@@H]1CC[C@H]2[C@]34OC(=O)[C@](C)(CC[C@@H]3[OH2+])[C@H]4[C@@H]5C(=O)O 0 SMIT03778 TCMID_I_26396 MOL001339 itcm_i_2681 2682 methyl-3-o-Β-d-glucopyranosyl polygalacate 11968757 CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C(=O)OC)C 0 SMIT16631 TCMID_I_14460 itcm_i_2682 2683 mahuannin g C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10348 MOL009184 itcm_i_2683 2684 6-hydroxycoumarin 6093-68-1 99477 CHEMBL243263 C1=CC2=C(C=CC(=O)O2)C=C1O C1=CC2=C(C=CC(=O)O2)C=C1O 2 SMIT05887 TCMID_I_9944 MOL003881 itcm_i_2684 2685 1,3-bis-[2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C4=C/c2ccc(O)c(O)c2[C@@H](C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)OC)[C@H]4c5ccc(O)c(O)c5 4 cf_810 itcm_i_2685 2686 2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol C1=CC(=CC=C1CC1=C(C=C(C(=C1CCC1=CC=CC(=C1)O)CC1=CC=C(C=C1)O)OC)O)O SMIT07477 MOL005765 itcm_i_2686 2687 rubiprasin b 125263-66-3 21594133 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C)C)O)C)C 0 SMIT07830 TCMID_I_19023 MOL006171 itcm_i_2687 2688 plantaginin_qt 26046-94-6 5320623 CHEMBL2312739 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT09195 MOL007836 itcm_i_2688 2689 7-o-methyl-ganoderic acid o 112667-15-9 [H][C@@]34C[C@@H](OC)C1C(CC[C@]2(C)[C@@](N)([C@H](C)[C@H](C/C=C(C)/C(=O)O)OC(C)=O)C[C@H](OC(C)=O)[C@@]12C)[C@@]3(C)CC[C@@H](OC(C)=O)C4(C)C 0 SMIT12078 MOL011143 itcm_i_2689 2690 (e)-3,4-dimethylhex-3-en-2-one 1635-02-5 30227 CCC(=C(C)C(=O)C)C CCC(=C(C)C(=O)C)C 0 SMIT11952 MOL010993 itcm_i_2690 2691 arnicolide c 34532-67-7 14656910 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(C)C CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(C)C 0 SMIT18655 TCMID_I_24586 MOL011722 itcm_i_2691 2692 nona-2,6-dienal 557-48-2 643731 CC/C=C\CC/C=C/C=O CCC=CCCC=CC=O 0 SMIT09478 MOL008154 itcm_i_2692 2693 l-cysteine itcm_i_2693 2695 lup-20(29)-ene-3α-acetoxy-24-oic acid C=C(C)[C@@H]4CC[C@]5(C)CC[C@]1(C)[C@H](CC[C@H]2[C@@]1(C)CC[C@]3(C)[C@]2(C)CC[C@@H](OC(C)=O)[C@]3(C)C(=O)O)[C@@]45C 0 cf_4781 itcm_i_2695 2696 2-hydroxyphenylethanol 7768-28-7 82200 CHEMBL4075005 C1=CC=C(C(=C1)CCO)O C1=CC=C(C(=C1)CCO)O 1 SMIT07758 MOL006082 itcm_i_2696 2697 clavorubin 2960-94-3 5315956 CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O 2 SMIT07176 TCMID_I_3814 MOL005415 itcm_i_2697 2698 lanosta-7,9(11),24-trien-15Α-acetoxy-3Α-hydroxy-23-oxo-26-oic acid [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)CC(=O)/C=C(\C)/C(=O)O)OC(=O)C)C)C)C)O SMIT00878 TCMID_I_12479 MOL011262 itcm_i_2698 2699 curculigosaponin k 101630655 C[C@H](CC[C@@H](C(C)C)O)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O CC(C)C(CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)O)O 0 SMIT06121 MOL004157 itcm_i_2699 2700 viscumneoside ii COc4cc(O)c3c(=O)c(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(OC)c2)oc3c4 3 SMIT18185 cf_3014 TCMID_I_22521 itcm_i_2700 2701 gledinin SMIT18479 TCMID_I_23956 itcm_i_2701 2702 4-[(1r,3ar,4r,6ar)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol 11796268 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT13711 MOL013004 itcm_i_2702 2703 (e)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one 11630663 CHEMBL2347637 COC1=C(C=CC(=C1)CC/C=C/C(=O)N2CCCCC2)O 1 SMIT03979 MOL001587 itcm_i_2703 2704 Β1-solamargine CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10593 MOL009468 itcm_i_2704 2705 ethyl valerate 539-82-2 10882 CHEMBL47483 CCCCC(=O)OCC CCCCC(=O)OCC 0 SMIT09946 MOL008709 itcm_i_2705 2706 1,7- dihydroxy-3,5-dimethoxy xanthone 138195-73-0 14860621 COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3OC)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3OC)O)O 3 SMIT09303 MOL007962 itcm_i_2706 2707 ningposide d 11428560 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)C)O CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC=C(C=C2)OC)OC(=O)C)O 1 SMIT16867 TCMID_I_15612 itcm_i_2707 2708 3alpha,17-dihydroxy-5beta-androstane TCMID_I_25916 itcm_i_2708 2709 3-hydroxyglabrol 74148-41-7 480854 CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C 2 SMIT06655 TCMID_I_10148 MOL004803 itcm_i_2709 2710 (2s)-2-amino-3-[(2r)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid 56-89-3 67678 CHEMBL590540 C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N C(C(C(=O)O)N)SSCC(C(=O)O)N 0 SMIT06399 MOL004481 itcm_i_2710 2711 3,5-diformyl-2,4-dihydroxy-6-methylbenzoic acid 85864742 CC1=C(C(=C(C(=C1C(=O)O)O)C=O)O)C=O CC1=C(C(=C(C(=C1C(=O)O)O)C=O)O)C=O 1 SMIT12685 MOL011837 itcm_i_2711 2712 isolinderxide SMIT01884 TCMID_I_23765 itcm_i_2712 2713 farnesene 502-61-4 5281516 CHEMBL3182226 CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C CC(=CCCC(=CCC=C(C)C=C)C)C 0 SMIT03075 TCMID_I_33198 MOL000479 itcm_i_2713 2714 methylacetophenone 22699-70-3 7148 CHEMBL193446 CCC(=O)C1=CC=CC=C1 CCC(=O)C1=CC=CC=C1 1 SMIT01832 TCMID_I_23620 itcm_i_2714 2715 2,2,3,3-tetramethylhexane 13475-81-5 26057 CCCC(C)(C)C(C)(C)C CCCC(C)(C)C(C)(C)C 0 SMIT13297 MOL012553 itcm_i_2715 2716 beta-methoxystyrene 4747-15-3 5368493 CO/C=C/C1=CC=CC=C1 COC=CC1=CC=CC=C1 1 SMIT11578 MOL010548 itcm_i_2716 2717 senkyunolide a 63038-10-8 3085257 CCCC[C@H]1C2=C(C=CCC2)C(=O)O1 CCCCC1C2=C(C=CCC2)C(=O)O1 0 SMIT04500 TCMID_I_23211 MOL002208 itcm_i_2717 2718 hexenal 1335-39-3 10460 CCCC=CC=O CCCC=CC=O 0 SMIT04873 MOL002675 itcm_i_2718 2719 (3r,4as,5r,6r)-6-hydroxy-3-methoxy-5-vinyl-4,4a,5,6-tetrahydro-3h-pyrano[5,4-c]pyran-1-one 10823100 CO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O)C=C 0 SMIT05170 MOL003026 itcm_i_2719 2720 luteolin-3,7-diglucoside 52187-80-1 5490298 CHEMBL1744031 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT07869 MOL006215 itcm_i_2720 2721 1-terpineol 586-82-3 11468 CC(C)C1=CCC(CC1)(C)O CC(C)C1=CCC(CC1)(C)O 0 SMIT04457 MOL002160 itcm_i_2721 2722 methyl palmitate TCMID_I_23038 MOL000879 itcm_i_2722 2723 soyasapogenol a 508-01-0 12442849 CHEMBL1762006 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C 0 SMIT05702 TCMID_I_20099 MOL003665 itcm_i_2723 2724 lanosta-7,9(11),24-trien-3α-acetoxy-15α-hydroxy-23-oxo-26-oic acid [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)CC(=O)/C=C(\C)/C(=O)O)O)C)C)C)OC(=O)C 0 cf_3864 MOL011264 itcm_i_2724 2725 4-amino-5-ethoxyimidazole CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10947 MOL009865 itcm_i_2725 2726 protocatechuate itcm_i_2726 2727 yadanzioside p 79439-84-2 6474271 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09433 TCMID_I_22859 MOL008105 itcm_i_2727 2728 11-oxomogroside Ⅱa1 399493 CHEMBL465204 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C 0 SMIT11141 MOL010070 itcm_i_2728 2729 bletilol a 147235-16-3 102121477 CC(=O)O[C@@H]1[C@@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C(=C5)OC)O)OC CC(=O)OC1C(COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C(=C5)OC)O)OC 3 cf_422 TCMID_I_2515 itcm_i_2729 2730 kakoul 18607-90-4 596894 CCC(=O)C1=CC2=C(C=C1O)OCO2 CCC(=O)C1=CC2=C(C=C1O)OCO2 1 SMIT12933 TCMID_I_37113 MOL012133 itcm_i_2730 2731 nubigenol 52482-97-0 12110863 C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2O)O)O)O)O C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2O)O)O)O)O 2 SMIT11880 MOL010916 itcm_i_2731 2732 desglucolanatigonin ii 44584313 CHEMBL505764 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT15009 TCMID_I_5249 MOL004494 itcm_i_2732 2733 bicyclomahanimbine 31077-94-8 5315364 CC1=CC2=C(C3=C1OC4(CCC5C4C3C5(C)C)C)NC6=CC=CC=C62 CC1=CC2=C(C3=C1OC4(CCC5C4C3C5(C)C)C)NC6=CC=CC=C62 3 cf_3427 TCMID_I_2355 itcm_i_2733 2734 (2s)-5-methoxy flavan-7-ol 39828-25-6 342294 COC1=CC(=CC2=C1CCC(O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1CCC(O2)C3=CC=CC=C3)O 2 SMIT16498 TCMID_I_13921 itcm_i_2734 2735 ursolic acid deriv. 7372-30-7 619164 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O 0 SMIT06989 MOL005196 itcm_i_2735 2736 meso-chelidimerine 101609070 CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)C[C@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 6 SMIT14631 TCMID_I_3500 itcm_i_2736 2737 1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4as-(4aalpha,5beta,6alpha))- 14215-86-2 161036 CHEMBL456137 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O 0 SMIT03199 MOL000650 itcm_i_2737 2738 punicalin 65995-64-4 5388496 CHEMBL416615 C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O 6 SMIT10431 cf_5104 TCMID_I_18191 MOL009272 itcm_i_2738 2739 scabioside a~g SMIT18589 TCMID_I_24333 itcm_i_2739 2740 Α-selinene 473-13-2 10856614 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CCCC2(C1CC(CC2)C(=C)C)C 0 SMIT06018 MOL004033 itcm_i_2740 2741 melampyroside_qt 55785-60-9 OC[C@]1(O)O[C@H](OC2OC=C[C@H]3CC=C(COC(=O)c4ccccc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT09159 MOL007784 itcm_i_2741 2742 gypenoside xxvii_qt 81474-82-0 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1CCC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11050 MOL009971 itcm_i_2742 2743 curculigosaponin b 101618895 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O)O)C)C)OC6C(C(C(CO6)O)O)O 0 SMIT06111 MOL004145 itcm_i_2743 2744 5-o-feruloylquinic,acid C1(=C(C=C(C=C1)/C=C/C(=O)O[C@@H]1[C@H]([C@@H](C[C@@](C1)(C(=O)O)O)O)O)OC)O 1 SMIT08012 TCMID_I_28466 MOL006375 itcm_i_2744 2745 14-deoxyandrographolide-19-Β-d-glucoside 82209-72-1 44575270 CHEMBL482237 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O 0 SMIT09542 MOL008225 itcm_i_2745 2746 wilfordic acid C[C@H](CC(=O)O)Cc1ncccc1C(=O)O 1 SMIT05368 cf_7101 TCMID_I_32228 MOL003263 itcm_i_2746 2747 clematoside c C[C@@H]%15O[C@@H](OC[C@H]%14O[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@H](O[C@@H]%12CO[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]%11[C@H](C)O[C@@H](O[C@H]%10CC[C@]9(C)[C@H]8C/C=C\7[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@@H]6O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]7(C)[C@]8(C)CC[C@H]9C%10(C)C)[C@H](O)[C@@H]%11O)[C@H](O)[C@H]%12O)O[C@@H]%13CO)[C@H](O)[C@@H](O)[C@@H]%14O)[C@H](O)[C@H](O)[C@H]%15O 0 cf_5291 TCMID_I_3827 itcm_i_2747 2748 neosesamin O[C@@H]5O[C@H](c2ccc1OCOc1c2)[C@H]6CO[C@H](c4ccc3OCOc3c4)[C@@H]56 2 cf_5265 TCMID_I_15450 itcm_i_2748 2749 quinquenoside ii 101945295 CCCCC/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)CO)O)O)O)O)O CCCCCC=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)CO)O)O)O)O)O 0 SMIT17412 cf_4842 TCMID_I_18432 itcm_i_2749 2750 (-)-9alpha-hydroxysophoramine O=C1/C=C\CC2[C@H]3C[C@H](O)CN4CCC[C@@H](CN12)[C@@H]34 0 SMIT08173 TCMID_I_28858 MOL006570 itcm_i_2750 2751 1,6-dihydroxy-3,7-dimethoxyxanthone 69618-09-3 5316766 COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O 3 SMIT13861 TCMID_I_5841 MOL013171 itcm_i_2751 2752 2-tridecyl-1-methyl-4(1h)-quinolone 15266-35-0 5322031 CHEMBL1643843 CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT17996 TCMID_I_21608 itcm_i_2752 2753 Α-amyrone 612828 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C 0 SMIT18457 TCMID_I_23891 itcm_i_2753 2754 methyl 9-cyclopropylnonanoate 10152-60-0 543433 COC(=O)CCCCCCCCC1CC1 COC(=O)CCCCCCCCC1CC1 0 SMIT10277 MOL009096 itcm_i_2754 2755 c09367 298-45-3 12441 CHEMBL157912 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3 2 SMIT03315 MOL000793 itcm_i_2755 2756 methyl 6-o-digalloyl-beta-d-glucopyranoside 5319584 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O 2 SMIT19353 TCMID_I_31586 itcm_i_2756 2757 4-[(z,1r)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenol 79004-25-4 23626544 CHEMBL1078282 COC1=CC=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O COC1=CC=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O 2 SMIT10737 MOL009637 itcm_i_2757 2758 gamma-elemene 30824-67-0 6432312 CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C 0 SMIT01108 TCMID_I_25006 MOL010052 itcm_i_2758 2759 patrinoside a1~m SMIT18558 TCMID_I_24233 itcm_i_2759 2760 pheophytin b 3147-18-0 135410870 CCC\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C\O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C 0 SMIT06605 TCMID_I_17127 MOL004745 itcm_i_2760 2761 (z)-4,5-dihydro-6,7-cis-dihydroxy-3-butylidenephthalide 5321251 CCC/C=C\1/C2=C([C@H]([C@H](CC2)O)O)C(=O)O1 0 SMIT15063 TCMID_I_5589 itcm_i_2761 2762 linderenonelinderol SMIT01710 TCMID_I_23341 itcm_i_2762 2763 26-o-Β-d-glucopyranosyl-3Β,26-dihydroxy-cholestan-16,22-dioxo-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10595 MOL009470 itcm_i_2763 2764 arsenic TCMID_I_33274 itcm_i_2764 2765 periplocae oligosaccharide c1 CO[C@H]1CC(=O)O[C@@H](C)[C@@H]1O[C@H]5C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H]3OCC(=O)O[C@@H]23)[C@@H](C)O4)[C@@H](C)O5 0 cf_5603 TCMID_I_16925 itcm_i_2765 2766 7-methoxyanofinicacid 5319400 CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C 1 SMIT16481 TCMID_I_13833 itcm_i_2766 2767 Γ-decanolactone 183870 CCCCCC[C@@H]1CCC(=O)O1 0 SMIT14926 TCMID_I_4834 itcm_i_2767 2768 piperonylic acid 94-53-1 7196 CHEMBL573781 C1OC2=C(O1)C=C(C=C2)C(=O)O C1OC2=C(O1)C=C(C=C2)C(=O)O 1 SMIT03998 TCMID_I_33556 MOL001612 itcm_i_2768 2769 licoriisoflavan a 129314-37-0 196831 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C 2 SMIT06839 MOL005015 itcm_i_2769 2770 bzf 271-89-6 9223 CHEMBL363614 C1=CC=C2C(=C1)C=CO2 C1=CC=C2C(=C1)C=CO2 2 SMIT05117 MOL002970 itcm_i_2770 2771 pingpeimine a 82841-67-6 158259 C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)O)(C)O 0 SMIT11252 cf_4440 TCMID_I_17370 MOL010187 itcm_i_2771 2772 methyl 2Α-hydroxyursa-28-oate SMIT16644 TCMID_I_14504 itcm_i_2772 2773 tricosanol 450350 18431 CCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT12647 MOL011795 itcm_i_2773 2774 (+)-isolariciresinol 9-o-Β-d-glucopyranoside 1119686-79-1 C=C1CCC(C(=C)O)CC1 0 SMIT07996 MOL006355 itcm_i_2774 2775 methyl indole-3-carboxylate 942-24-5 589098 CHEMBL2270066 COC(=O)C1=CNC2=CC=CC=C21 COC(=O)C1=CNC2=CC=CC=C21 2 SMIT04125 TCMID_I_14518 MOL001759 itcm_i_2775 2776 Β-sitosterol-Β-d-glucoside 101352692 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT17727 TCMID_I_19971 itcm_i_2776 2777 3,4,5-trimethoxybenzaldehyde 86-81-7 6858 CHEMBL3577781 COC1=CC(=CC(=C1OC)OC)C=O COC1=CC(=CC(=C1OC)OC)C=O 1 SMIT11951 MOL010992 itcm_i_2777 2778 7α,22s-dihydroxysitosterol CC[C@H](C[C@H](O)[C@@H](C)[C@H]3CC[C@H]4[C@@H]2[C@H](O)/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C)C(C)C 0 cf_4006 TCMID_I_6122 itcm_i_2778 2779 hentriacontanol-6 96850-32-7 5318007?? CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCC 0 SMIT06344 cf_4443 TCMID_I_9363 MOL004420 itcm_i_2779 2780 euponin 70469-59-9 5281465 C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO CC=C(C)C(=O)OC1CC(=C2CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)CO 0 SMIT04802 TCMID_I_7620 MOL002589 itcm_i_2780 2781 lappaol d 64855-01-2 46174000 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)O)C(CO)C(C4=CC(=C(C=C4)O)OC)O)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)O)C(CO)C(C4=CC(=C(C=C4)O)OC)O)OC 3 SMIT11849 cf_4354 TCMID_I_12511 MOL010875 itcm_i_2781 2782 9-hydroxythymol 61955-76-8 14432748 CC1=CC(=C(C=C1)C(C)CO)O CC1=CC(=C(C=C1)C(C)CO)O 1 SMIT12586 MOL011717 itcm_i_2782 2783 kadsulactone a 132296-71-0 153922 CHEMBL455083 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CC(C6C4(C5)C=CC(=O)OC6(C)C)O)C)C 0 SMIT10373 TCMID_I_11990 MOL009209 itcm_i_2783 2784 markogenin3-o-Β-d-glucopyranosyl-(1?)-Β-d-galactopyranoside SMIT16437 TCMID_I_13563 itcm_i_2784 2785 sipeimine-3Β-d-glucoside [C@@H]12[C@H]([C@H]3[C@H](C2)[C@@H]2[C@H](CC3)[C@@]([C@H]3[N@@](C2)C[C@@H](CC3)C)(C)O)CC(=O)[C@H]2[C@]1(CC[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O1)CO)C SMIT11256 MOL010191 itcm_i_2785 2786 (9s,10s)-9,10-dihydroxyoctadecanoic acid 179456 12235230 CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O CCCCCCCCC(C(CCCCCCCC(=O)O)O)O 0 SMIT05997 MOL004009 itcm_i_2786 2787 leucosceptoside a_qt 83529-62-8 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/c3ccc(c(c3)O)OC)CO)OCCc4ccc(c(c4)O)O)O)O)O)O 2 SMIT09169 MOL007798 itcm_i_2787 2788 cornuside_qt 131189-57-6 11228694 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT07291 MOL005547 itcm_i_2788 2789 ()-borneol 95-92-1 7268 CHEMBL3183226 CCOC(=O)C(=O)OCC CCOC(=O)C(=O)OCC 0 SMIT02887 MOL000244 itcm_i_2789 2790 trigofoenoside f 131752407 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O 0 cf_2979 TCMID_I_21639 itcm_i_2790 2791 [[2-(4-hydroxyphenyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate 20196-67-2 656568 C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O 1 SMIT03179 MOL000624 itcm_i_2791 2792 aristolactam a 148657 CHEMBL390368 COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O 3 SMIT18510 TCMID_I_24056 itcm_i_2792 2793 acbglu 105815-90-5 6439941 CHEMBL3597472 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O 4 SMIT13523 MOL012792 itcm_i_2793 2794 pulsatilloside b 10843030 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O 0 SMIT17375 TCMID_I_18179 itcm_i_2794 2795 gypenoside lii_qt 94987-08-3 16007240 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O 0 SMIT10966 MOL009886 itcm_i_2795 2796 (3s,8s,9r,10r,13r,14s,17r)-3-hydroxy-17-[(2r,5r)-6-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 11093434 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C 0 SMIT11139 MOL010068 itcm_i_2796 2797 ocotillol 5986-39-0 102058355 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CCC(O5)C(C)(C)O)C CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C 0 SMIT07938 MOL006295 itcm_i_2797 2798 3-beta-hydroxy-5alpha-androstan-17-one itcm_i_2798 2799 isoyatein 10787153 COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4 2 SMIT13881 MOL013194 itcm_i_2799 2800 parkeol 514-45-4 12313974 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT08237 MOL006660 itcm_i_2800 2801 dictamnoside i 9980366 C[C@]12CC[C@H]([C@H](C1[C@](CC[C@@H]2O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O CC12CCC(C(C1C(CCC2O)(C)O)OC3C(C(C(C(O3)CO)O)O)O)C(C)(C)O 0 cf_592 TCMID_I_5449 itcm_i_2801 2802 dodecatetraenamide, n-(2-methylpropyl)- 68125-02-0 6440406 CCC/C=C/C=C/C=C/C=C/C(=O)NCC(C)C CCCC=CC=CC=CC=CC(=O)NCC(C)C 0 SMIT12914 MOL012114 itcm_i_2802 2803 isochlorogenicacid a 6474310 CHEMBL249447 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O 2 SMIT16008 TCMID_I_11325 itcm_i_2803 2804 onjisaponin b 35906-36-6 21669942 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O 1 cf_6024 TCMID_I_16094 itcm_i_2804 2805 oxypinnatanine 14779021 C1C=C(C(O1)NC(=O)C(CC(C(=O)O)N)O)CO C1C=C(C(O1)NC(=O)C(CC(C(=O)O)N)O)CO 0 SMIT17066 TCMID_I_16458 itcm_i_2805 2806 cistachlorine SMIT18694 TCMID_I_24779 itcm_i_2806 2807 organic acids SMIT18638 TCMID_I_24514 itcm_i_2807 2808 epieuphoscopin f 126372-47-2 CC(=O)O[C@]23C[C@@H](C)[C@@H](OC(=O)c1ccccc1)[C@@H]2/C=C(C)/[C@H](OC(C)O)CC(=O)C(C)(C)/C=C/[C@@H](C)C3=O 1 SMIT14041 MOL013390 itcm_i_2808 2809 glucoraphanin 21414-41-5 9548634 CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O 0 cf_3746 TCMID_I_8751 itcm_i_2809 2810 cyclamin 23643-76-7 441916 CHEMBL373379 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C 0 SMIT11912 TCMID_I_4456 MOL010949 itcm_i_2810 2811 amyl cyclopentenone 25564-22-1 117549 CHEMBL3183509 CCCCCC1=CCCC1=O CCCCCC1=CCCC1=O 0 SMIT13171 MOL012418 itcm_i_2811 2812 cimicilen SMIT18695 TCMID_I_24780 itcm_i_2812 2813 1-hydroxycumene 617-94-7 12053 CHEMBL3185495 CC(C)(C1=CC=CC=C1)O CC(C)(C1=CC=CC=C1)O 1 SMIT07543 MOL005843 itcm_i_2813 2814 (3ar,6s,7ar)-6-hydroxy-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-2,5-dione 98751-78-1 10375422 C[C@@]1(C[C@@H]2[C@H](CC1=O)C(=C)C(=O)O2)O CC1(CC2C(CC1=O)C(=C)C(=O)O2)O 0 SMIT04272 MOL001935 itcm_i_2814 2815 beta-sitosterol-d-glucopyranoside SMIT18784 TCMID_I_25142 itcm_i_2815 2816 egmea 110-49-6 8054 CC(=O)OCCOC CC(=O)OCCOC 0 SMIT07638 MOL005953 itcm_i_2816 2817 3,8-menthadiene C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11758 MOL010762 itcm_i_2817 2818 (-)-14beta-hydroxymatrine O=C1[C@@H](O)CCC2[C@H]3CCC[N@]4CCC[C@@H](CN12)[C@@H]34 0 SMIT08172 TCMID_I_28923 MOL006569 itcm_i_2818 2819 cornoside 40661-45-8 11809239 C1=CC(C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(C=CC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT05385 MOL003288 itcm_i_2819 2820 glucose TCMID_I_23487 itcm_i_2820 2821 bruceine f 76315043 CHEMBL2227687 CC[C@]12[C@H]([C@@H]([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)C)O)O CCC12C(C(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(C4O)O)C)C)O)O 0 SMIT09442 TCMID_I_2670 MOL008114 itcm_i_2821 2822 methyl 3-o-β-laminaribiosyl polygalacate COC89C[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)C[C@@H]3O[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]3[C@@](C)(CO)[C@@H]4CC[C@]56C)[C@@H]7CC(C)(C)CC[C@]7(C8=O)[C@@H]9O 0 cf_3492 TCMID_I_14541 MOL006042 itcm_i_2822 2823 caohuoside d 44259082 CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)OC 3 SMIT06330 MOL004404 itcm_i_2823 2824 3,5-octadien-2-ol 69668-82-2 5364580 CC/C=C/C=C/C(C)O CCC=CC=CC(C)O 0 SMIT09637 MOL008330 itcm_i_2824 2825 roburic acid 6812-81-3 12315005 CHEMBL3289101 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C 0 SMIT03193 TCMID_I_27068 MOL000642 itcm_i_2825 2826 1-o-galloyl-glycerol 5317465 C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O 1 SMIT04558 cf_1642 TCMID_I_8109 MOL002285 itcm_i_2826 2827 vitamin b12 68-19-9 5311498 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] 2 cf_1934 TCMID_I_22540 itcm_i_2827 2828 kingiside_qt CC(=O)O/C1=C/O[C@@H](O)[C@@H]2[C@H](C)OC(=O)C[C@H]12 0 SMIT04140 MOL001777 itcm_i_2828 2829 3Α-hydroxytanshinoneⅡa 14626764 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3[C@@H](CCC4(C)C)O 2 SMIT08557 MOL007045 itcm_i_2829 2830 (1s,4s,5s)-1-isopropyl-4,8-dimethyl-7-spiro[4.5]dec-8-enone 12480741 CHEMBL1814555 C[C@H]1CC[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C 0 SMIT09999 MOL008775 itcm_i_2830 2831 scabrans g5 C=CC2/C/1=C/COC(=O)C1=C\O[C@H]2O[C@@H]7OC(CO[C@@H]6OC(CO[C@@H]5OC(CO[C@@H]4OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT05286 MOL003160 itcm_i_2831 2832 periplocoside d_qt COc4c(C)c(O)c3c(=O)c2c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cccc2c(=O)c3c4O 2 SMIT07397 MOL005673 itcm_i_2832 2833 2-n-pentacosyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 SMIT00861 cf_3628 TCMID_I_16813 MOL006578 itcm_i_2833 2834 n-methylvalerolactam 931-20-4 13603 CHEMBL12011 CN1CCCCC1=O CN1CCCCC1=O 0 SMIT06389 MOL004469 itcm_i_2834 2835 forsythoside a, c, d SMIT18443 TCMID_I_23815 itcm_i_2835 2836 leopersin b 101685533 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)C CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)C 0 SMIT16274 TCMID_I_12643 itcm_i_2836 2837 broceaketolicacid SMIT14501 TCMID_I_2616 itcm_i_2837 2838 [(1r,2r)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbutanoate C=C2Cc1occ(C)c1C(=O)C[C@H](C)C[C@@H]3O[C@@H]23 1 SMIT06638 MOL004782 itcm_i_2838 2839 scabioside a, c 11556805 CHEMBL466974 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 0 SMIT18787 TCMID_I_25158 itcm_i_2839 2840 eucommiosidei 82225-01-2 6325166 C1[C@H]([C@@H](C(=C1CO)CO)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 SMIT15348 TCMID_I_7488 itcm_i_2840 2841 eriodictiol-7-glucoside 31712-49-9 147394 CHEMBL4460302 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT12719 MOL011875 itcm_i_2841 2842 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromone C/C(C)=C\CCC(C(=O)O)C1CC[C@]2(C)/C4=C(CC[C@@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 0 SMIT06700 MOL004852 itcm_i_2842 2843 biflorin 89701-85-9 441959 CHEMBL463312 CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O 2 SMIT13988 TCMID_I_2369 MOL013322 itcm_i_2843 2844 1,4-dideoxy-1,4-imino-arabinitol 259140-24-4 451991 CHEMBL80254 C1[C@H]([C@@H]([C@H](N1)CO)O)O C1C(C(C(N1)CO)O)O 0 SMIT15049 TCMID_I_5474 itcm_i_2844 2845 mingjinianuronide a O=C(O)C4O[C@@H](Oc3cc(O)c2c(=O)c(O)c(c1ccc(O)cc1)oc2c3O)[C@H](O)[C@@H](O)[C@@H]4O 3 SMIT05001 TCMID_I_14864 MOL002822 itcm_i_2845 2846 sinpemine a 143120-47-2 [H][C@]16C[C@@H](O)CC[C@]1(C)[C@@]5([H])C[C@]4([H])[C@@]([H])(CC[C@]3([H])[C@@H](C)[C@]2([H])CC[C@@H](C)CN2C[C@]34[H])[C@]5([H])CC6=O 0 SMIT10706 MOL009596 itcm_i_2846 2847 yakuchinone a 78954-23-1 133145 CHEMBL4545194 COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O 2 SMIT10500 TCMID_I_22860 MOL009357 itcm_i_2847 2848 phosphatidylcholine 8002-43-5 5287971 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC 0 SMIT00340 TCMID_I_23677 MOL008149 itcm_i_2848 2849 juniper camphor 53840-55-4 521214 CC(=C1CCC2(CCCC(C2C1)(C)O)C)C CC(=C1CCC2(CCCC(C2C1)(C)O)C)C 0 SMIT00387 TCMID_I_11963 MOL000047 itcm_i_2849 2850 methyl (12r,13s)2Α,3Α,24-trihydroxy-12,13-cyclo-taraxer-14-en-28-oate SMIT16733 TCMID_I_14776 itcm_i_2850 2851 sulfoorientalol a CC(C)/C2=C/[C@H]1[C@@H](CCC1(C)S(=O)(=O)O)[C@@](C)(O)CC2 0 SMIT03360 TCMID_I_20456 MOL000844 itcm_i_2851 2852 procyanidin b-23,3'-di-o-gallate_qt 12967793 CHEMBL4441298 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT09734 MOL008442 itcm_i_2852 2853 stigmast-4-ene-3Β,6Β-diol CCC(CCC(C)[C@H]3CCC4C2CC(O)/C1=C/C(O)CCC1(C)C2CCC34C)C(C)C 0 SMIT12804 MOL011984 itcm_i_2853 2854 (24s)-25-methoxycycloartane-3beta,24-diol 5270669 CHEMBL225979 C[C@H](CC[C@@H](C(C)(C)OC)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CCC(C(C)(C)OC)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 SMIT12656 TCMID_I_28333 MOL011804 itcm_i_2854 2855 saulatine 91897-61-9 185141 COC1=C(C2=C(C=C1)C3C(=O)C4=CC(=C(C=C4CCN3C(=O)C2)OC)OC)OC COC1=C(C2=C(C=C1)C3C(=O)C4=CC(=C(C=C4CCN3C(=O)C2)OC)OC)OC 2 SMIT06186 MOL004228 itcm_i_2855 2856 (-)-epicedrol 19903-73-2 6713078 C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O CC1CCC2C13CCC(C(C3)C2(C)C)(C)O 0 SMIT07184 MOL005423 itcm_i_2856 2857 dimethyl malonate 108-59-8 7943 CHEMBL1986332 COC(=O)CC(=O)OC COC(=O)CC(=O)OC 0 SMIT11652 MOL010637 itcm_i_2857 2858 (24s)-saringosterol C=CC.CCCC(C)[C@H]3CCC4[C@@H]2C/C=C\1CC(O)CCC1(C)C2CCC34C.CC(C)O 0 SMIT12660 TCMID_I_29364 MOL011808 itcm_i_2858 2859 21-o-methyl-5,14-pregndiene-3Β,14Β,17Β,21-tetrol-20-one CCCC[C@H]1OC(=O)/C2=C1/CC[C@H](O)[C@H]2O 0 SMIT07371 MOL005645 itcm_i_2859 2860 homonataloin 477-66-7 23786315 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC(=C3OC)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=CC(=C3OC)O 2 SMIT06863 TCMID_I_9614 MOL005044 itcm_i_2860 2861 isodemethylwedelo lactone 5318547 C1=C(C=C(C2=C1C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O)O 4 SMIT19282 TCMID_I_31344 itcm_i_2861 2862 (10e,13e)-octadeca-10,13-dienoic acid C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11475 MOL010424 itcm_i_2862 2863 beta-spinastero1 SMIT02180 TCMID_I_24552 itcm_i_2863 2864 desace 17598-65-1 28620 CHEMBL1614 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O 0 SMIT09815 MOL008543 itcm_i_2864 2865 stearin TCMID_I_20265 itcm_i_2865 2866 ensaculin 155773-59-4 208923 CHEMBL1940735 CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C 3 SMIT07968 MOL006326 itcm_i_2866 2867 poricoic acid dm 44424830 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)OC CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C1(C)CCC(=O)OC 0 SMIT02925 cf_2278 TCMID_I_33121 MOL000294 itcm_i_2867 2868 isomultiflorenyl acetate 131752289 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CCC3=C2CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT00718 TCMID_I_11545 MOL007890 itcm_i_2868 2869 [(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-methylpropanoate 479500 CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT09119 MOL007740 itcm_i_2869 2870 tartaric itcm_i_2870 2871 (3s)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4-one 56973-42-3 10019512 COC1=C(C(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)OC 2 SMIT05109 MOL002962 itcm_i_2871 2872 9beta-hydroxyfraxinellone 202343-57-5 478833 CHEMBL257169 CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3 CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3 1 SMIT07920 TCMID_I_28200 MOL006274 itcm_i_2872 2873 evodinone 33237-37-5 441805 CHEMBL402437 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C 1 SMIT01414 TCMID_I_7667 itcm_i_2873 2874 hexandraside d 137218-02-1 44259067 CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@@H]([C@@H](OC([C@@H]2O)C)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O 3 SMIT06345 TCMID_I_27449 MOL004421 itcm_i_2874 2875 (1r,2s,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 21626432 CHEMBL4090998 C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT08146 MOL006542 itcm_i_2875 2876 deltoside_qt COc4cc([C@H]3OC[C@H](Cc2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(OC)c2)[C@@H]3CO)ccc4O 2 SMIT07210 MOL005457 itcm_i_2876 2877 cryptomerin b 22012-98-2 5316145 CHEMBL4522982 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 SMIT07667 TCMID_I_4285 MOL005986 itcm_i_2877 2878 24-methylcholest-5-enyl-3belta-o-glucopyranoside 46189140 C[C@@H](CCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT01126 TCMID_I_25499 MOL005434 itcm_i_2878 2879 kaempferid 491-54-3 5281666 CHEMBL40919 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT06461 MOL004564 itcm_i_2879 2880 99694-86-7 99694-86-7 3086461 C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O CC12CCC3=C(C1CC4C5(C26C(O6)C7C(C5O)(O7)C(C)(C)O)O4)COC3=O 0 SMIT05377 MOL003279 itcm_i_2880 2881 o-methyl-corypalline 27694 CHEMBL555787 CN1CCC2=CC(=C(C=C2C1)OC)OC 1 SMIT16569 TCMID_I_14246 itcm_i_2881 2882 forsythoside c 5281798 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT15412 TCMID_I_7925 MOL003332 itcm_i_2882 2883 2-acetylpyrrole 1072-83-9 14079 CHEMBL1414126 CC(=O)C1=CC=CN1 CC(=O)C1=CC=CN1 1 SMIT03748 TCMID_I_34698 MOL001304 itcm_i_2883 2884 limonin diosphenol 22318-10-1 185481 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C 1 SMIT07885 MOL006236 itcm_i_2884 2885 valivine 85403-65-2 CC(C1CCCCCN1C)C5(O)CC(O)C4C3C/C=C\2CC(O)CCC2(C)C3CCC45C 0 SMIT11425 TCMID_I_22310 MOL010372 itcm_i_2885 2886 2-heptodecanone 2922-51-2 18027 CHEMBL3273575 CCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCC(=O)C 0 SMIT11714 MOL010709 itcm_i_2886 2887 (5r,6s,8r)-5-ethenyl-8-methoxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,8-tetrahydro-3h-pyrano[3,4-c]pyran-1-one 11361225 CO[C@H]1C2=C(CCOC2=O)[C@H]([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 SMIT05289 MOL003163 itcm_i_2887 2888 5-hydroxy-8-[5-(5-hydroxy-4-keto-7-methoxy-chromen-2-yl)-2-methoxy-phenyl]-7-methoxy-2-(4-methoxyphenyl)chromone 22783-08-0 5490003 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC 6 SMIT08977 MOL007567 itcm_i_2888 2889 qt_safflow-yellow-a O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT04915 MOL002725 itcm_i_2889 2890 jujuboside 55466-05-2 24721031 CHEMBL3109480 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT13700 MOL012991 itcm_i_2890 2891 helioscopinolide a 10245246 CHEMBL469645 CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@H](C4(C)C)O)C CC1=C2C=C3CCC4C(C(CCC4(C3CC2OC1=O)C)O)(C)C 0 SMIT14065 TCMID_I_9310 MOL013414 itcm_i_2891 2892 pikuroside_qt COc4cc(C(=O)O[C@H]1[C@H](O)C2(O)CO[C@H]3C[C@H]1C2[C@@H](O)O3)ccc4O 1 SMIT04977 MOL002792 itcm_i_2892 2893 6-o-syringyl-8-o-acetyl shanzhiside methyl ester COC(=O)/C2=C/O[C@H](O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C4C2[C@@H](OC(=O)c3cc(OC)c(O)c(OC)c3)C[C@]4(C)OC(C)=O 1 SMIT08563 MOL007051 itcm_i_2893 2894 decussine 75375-52-9 156336 CHEMBL454319 C[C@@H]1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14 CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14 3 SMIT13779 TCMID_I_4863 MOL013081 itcm_i_2894 2895 1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone 77305-81-8 21728333 CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C 2 SMIT09265 MOL007912 itcm_i_2895 2896 p-hydroxybenzyl alcohol TCMID_I_9832 itcm_i_2896 2897 triptonoterpene 99694-87-8 101691231 CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)C([C@@H]3CC2)(C)C)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O 1 SMIT05355 TCMID_I_22000 MOL003248 itcm_i_2897 2898 izosafrol 120-58-1 637796 CHEMBL487603 C/C=C/C1=CC2=C(C=C1)OCO2 CC=CC1=CC2=C(C=C1)OCO2 1 SMIT02851 MOL000203 itcm_i_2898 2899 ethyl octanoate 106-32-1 7799 CCCCCCCC(=O)OCC CCCCCCCC(=O)OCC 0 SMIT19573 TCMID_I_24388 itcm_i_2899 2900 (24s, 25s)-1β,3β-diolspirost-24-o-β-d-glucopyranoside CC1CO[C@]7(CC1OC2OC(CO)C(O)C(O)C2O)OC6CC5C4CCC3C[C@@H](O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6C7C 0 cf_6950 itcm_i_2900 2901 1,2,3,4-tetrahydro-1-oxo-Β-carboline 87371 CHEMBL444810 C1CNC(=O)C2=C1C3=CC=CC=C3N2 2 SMIT17900 TCMID_I_21060 itcm_i_2901 2902 (1s,4s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone 471-15-8 91456 CHEMBL3277898 C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C CC1C2CC2(CC1=O)C(C)C 0 SMIT04055 MOL001679 itcm_i_2902 2903 tuberostemoenone 5322168 [HH].[HH].[HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCC.CO.N.O.O.O 0 SMIT10323 cf_676 TCMID_I_22068 MOL009154 itcm_i_2903 2904 ganoderic acid tq C1C(=O)C([C@]2([C@](C1)(C1=CC[C@]3([C@](C1=CC2)([C@H](C[C@@H]3[C@H](C)CC/C=C(\C)/C(=O)O)OC(=O)C)C)C)C)C)(C)C SMIT12146 MOL011218 itcm_i_2904 2905 gardenolic acid b 108864-53-5 45273405 CHEMBL558118 C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C 0 cf_6496 TCMID_I_40209 itcm_i_2905 2906 ethylnotopterol 5317258 CCOC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C=C(C)C 3 cf_4554 TCMID_I_7465 itcm_i_2906 2907 ardisianoside d_qt 932018-30-9 [H][C@@]8(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]7CO[C@@]([H])(O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC[C@]5(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O)[C@H]7O)OCC[C@H](O)[C@H]8O 0 SMIT11983 MOL011026 itcm_i_2907 2908 chlorogenic acid methyl ester 123483-19-2 6476139 CHEMBL416955 COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O 1 SMIT10232 TCMID_I_35444 MOL009046 itcm_i_2908 2909 benzyl 2,6-methoxybenzoate 34328-54-6 370912 CHEMBL491794 COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2 COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2 2 SMIT12963 MOL012169 itcm_i_2909 2910 3,5-dimethyl-p-anisic acid 21553-46-8 88944 CC1=CC(=CC(=C1OC)C)C(=O)O CC1=CC(=CC(=C1OC)C)C(=O)O 1 SMIT07072 MOL005290 itcm_i_2910 2911 2α-hydroxy-3,13-clerodadien-15-oic acid methyl ester COC(=O)/C=C(C)/CC[C@@]2(C)[C@H](C)CC[C@@]1(C)/C(C)=C\[C@H](O)C[C@@H]12 0 cf_5843 itcm_i_2911 2912 (25s)-samogenin 3-o-Β-d-glucopyranosyl(1?)-Β-d-galactopyranoside SMIT17553 TCMID_I_19217 itcm_i_2912 2913 wyerone 20079-30-5 643733 CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)OC 1 SMIT10191 TCMID_I_22725 MOL008993 itcm_i_2913 2914 16-methyl-heptadecanoic acid itcm_i_2914 2915 rubioncolin b 14777446 CC1([C@]23[C@@H](C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)O[C@H]2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C CC1(C23C(C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)OC2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C 4 SMIT07827 TCMID_I_19021 MOL006168 itcm_i_2915 2916 neryl butyrate 999-40-6 5352162 CCCC(=O)OC/C=C(/C)\CCC=C(C)C CCCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT07455 MOL005739 itcm_i_2916 2917 n-isobutyl-2 e,4 e,12z-tetradecatrien-8,10-di-ynamide SMIT16001 TCMID_I_11286 itcm_i_2917 2918 (2s)-2-hydroxylignoceric acid 544-57-0 102430 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O 0 SMIT03337 MOL000818 itcm_i_2918 2919 7-epi-vogeloside 102183193 COC1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C 0 SMIT05235 TCMID_I_29824 MOL003101 itcm_i_2919 2920 2,5,6-trimethyldecane 62108-23-0 112466 CCCCC(C)C(C)CCC(C)C CCCCC(C)C(C)CCC(C)C 0 cf_4906 TCMID_I_21937 itcm_i_2920 2921 3,4-dihydroxybenzoic acid TCMID_I_33557 itcm_i_2921 2922 ephedroxane 16251-46-0 161171 C[C@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2 CC1C(OC(=O)N1C)C2=CC=CC=C2 1 SMIT11776 TCMID_I_23907 MOL010780 itcm_i_2922 2923 ganoderic acid e 23247894 CHEMBL465514 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12121 cf_3834 TCMID_I_27716 MOL011190 itcm_i_2923 2924 lupenone chrysophamol SMIT01809 TCMID_I_23573 itcm_i_2924 2925 capsaicin TCMID_I_3141 MOL002579 itcm_i_2925 2926 licoricesaponin e2 119417-96-8 86278258 CHEMBL3314502 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C)C)C)C)C 0 SMIT16289 cf_2385 TCMID_I_12781 itcm_i_2926 2927 leonticine 12314123 CN(C)CCC1=C(C(=C(C=C1)OC)O)/C=C/C2=CC=C(C=C2)OC CN(C)CCC1=C(C(=C(C=C1)OC)O)C=CC2=CC=C(C=C2)OC 2 SMIT00557 TCMID_I_12636 MOL004215 itcm_i_2927 2928 2-octenyl acetate 12807117 CCCCC/C=C\COC(=O)C CCCCCC=CCOC(=O)C 0 SMIT12709 MOL011864 itcm_i_2928 2929 9-methyl-3-undecene 74630-50-5 550666 CCC=CCCCCC(C)CC CCC=CCCCCC(C)CC 0 SMIT11682 MOL010674 itcm_i_2929 2930 2e,4e-tetradecadienoic acid 29826-00-4 5312404 CCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCC=CC=CC(=O)O 0 SMIT07621 MOL005933 itcm_i_2930 2931 nortrachelogenin-8'-o-β-d-glucopyranoside COc4cc(C[C@H]1COC(=O)[C@@]1(Cc2ccc(O)c(OC)c2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc4O 2 cf_3973 TCMID_I_15799 itcm_i_2931 2932 gypenoside xi 80321-64-8 C/C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C2CCC7(C)C2C(O)CC6C5(C)CCC(OC4OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C4O)C(C)(C)C5CCC67C 0 SMIT11017 TCMID_I_9130 MOL009937 itcm_i_2932 2933 [(2r)-2,3-dihydroxypropyl] acetate 26446-35-5 33510 CC(=O)OCC(CO)O CC(=O)OCC(CO)O 0 SMIT05630 MOL003581 itcm_i_2933 2934 8-hydroxypinoresinal COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09313 MOL007972 itcm_i_2934 2935 tomentosin? 14109627 C[C@@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2 0 SMIT17955 TCMID_I_21428 itcm_i_2935 2936 (6s,7as)-3,6-dimethyl-5,6,7,7a-tetrahydro-4h-benzofuran-2-one 10986613 C[C@H]1CCC2=C(C(=O)O[C@H]2C1)C 0 SMIT12721 MOL011877 itcm_i_2936 2937 beta-cholestane 481-20-9 5283630 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C 0 SMIT11291 MOL010229 itcm_i_2937 2938 oleanolic aldehyde acetate CC(=O)O[C@H]5CC[C@@]1(C)[C@@H](CC[C@]4(C)[C@@H]1C/C=C\3[C@H]2CC(C)(C)CC[C@]2(C=O)CC[C@]34C)C5(C)C 0 cf_4516 itcm_i_2938 2939 dihydroroburic acid CC(C)[C@@H]4CC[C@]3(C)[C@H](C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]23C)[C@@]4(C)CCC(=O)O 0 SMIT03699 MOL001251 itcm_i_2939 2940 siraiticacid a 5321332 C[C@H]1[C@H](CCC2[C@]13CC[C@@H]4C2(CO3)C(=O)C[C@]5(C4(CCC5C(C)CC/C=C(\C)/C(=O)O)C)C)O 0 SMIT17721 TCMID_I_19955 itcm_i_2940 2941 24-methylenecycloartanyl acetate 1259-94-5 146156798 CC(C)C(=C)CCC(C)C1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)OC(=O)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 0 SMIT16605 TCMID_I_14348 itcm_i_2941 2942 parvifolol d 10601899 COC1=CC(=CC2=C1O[C@@H]([C@H]2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O COC1=CC(=CC2=C1OC(C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)C=CC5=CC(=CC(=C5)O)O 4 SMIT17113 TCMID_I_16679 itcm_i_2942 2943 tritetracontane 7098-21-7 522398 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT09483 TCMID_I_33158 MOL008160 itcm_i_2943 2944 nonanol 143-08-8 8914 CHEMBL24563 CCCCCCCCCO CCCCCCCCCO 0 SMIT05568 TCMID_I_24729 MOL003509 itcm_i_2944 2945 calcium fluoride itcm_i_2945 2946 (25r)-5α-spirost-2α,3β,5α-triol-3-o-β-d-glucopyranoside CC1CC[C@@]7(OC1)OC6CC5C4CC[C@@]3(O)C[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@H](O)C[C@]3(C)C4CC[C@]5(C)C6C7C 0 cf_6951 TCMID_I_36965 itcm_i_2946 2947 2(r)-26-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy}-2,3-dihydroxypropyl ester CCC(C)(CC)CCCOC(=O)/C=C/c1ccc(O)c([OMe])c1.CCCCCC(=O)OCC(O)CO cf_6452 itcm_i_2947 2948 rubrofusarin-6-Β-gentiobioside 503733 CHEMBL3634699 CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 SMIT17504 TCMID_I_19027 itcm_i_2948 2949 benzyl butyrate 103-37-7 7650 CHEMBL3183179 CCCC(=O)OCC1=CC=CC=C1 CCCC(=O)OCC1=CC=CC=C1 1 SMIT11704 MOL010698 itcm_i_2949 2950 (3z,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 94596-27-7 13965088 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 0 SMIT04502 MOL002210 itcm_i_2950 2951 senkyunolide-j 94530-86-6 CCCC[C@H]1OC(=O)/C2=C1/CC[C@H](O)[C@H]2O 0 SMIT04448 MOL002147 itcm_i_2951 2952 cyclohexyl-methoxy-dimethylsilane 54731-56-5 13124049 CO[Si](C)(C)C1CCCCC1 CO[Si](C)(C)C1CCCCC1 0 SMIT13349 MOL012607 itcm_i_2952 2953 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one 102421-42-1 C/C(C=O)=C\3CC1O[C@]1(C)CC[C@H]2O[C@@]2(C)CC3=O 0 SMIT06190 MOL004234 itcm_i_2953 2954 isotuberostemonine CC[C@@H]2[C@@H]4CCCCN5[C@H]([C@H]1C[C@H](C)C(=O)O1)C[C@H]([C@H]3[C@@H](C)C(=O)O[C@H]23)[C@H]45 0 SMIT00293 cf_667 TCMID_I_11746 MOL009396 itcm_i_2954 2955 1-(4-hydroxy-3-methoxyphenyl)-3,5-diacetoxy-octane 124356387 CCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C 1 SMIT15879 TCMID_I_10435 itcm_i_2955 2956 9,10,12,13-dimethylene octadecanoate CCCCC[C@H]1[C@@H](C1)C[C@H]1[C@@H](C1)CCCCCCCC(=O)OC SMIT10275 TCMID_I_27486 MOL009094 itcm_i_2956 2957 houpulin g C=CCc3ccc(O)c(c2cc(CC=C)cc(C1C[C@@](C)(O)CC[C@@H]1C(C)C)c2O)c3 2 cf_7170 itcm_i_2957 2958 4Β-methylstigmasta-7,24(28)-diene-3Β-ol C=CC1C(CC(OCCCCC)OCCCCC)/C(C(=O)OC)=C\O[C@H]1O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O 0 SMIT07766 MOL006090 itcm_i_2958 2959 3,5-dicaffeoyl-4-malonylquinic,acid C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT08768 TCMID_I_28759 MOL007306 itcm_i_2959 2960 (2r,3r,4s)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)chroman-3,5,7-triol 14009028 CHEMBL1223837 C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O 3 SMIT13327 MOL012583 itcm_i_2960 2961 (5Β,25s)-spirostan-3Β,15Α,23Α-triol-3-o-d-glu-copyranosyl-(1?)-Β-d-galactopyranoside 101005526 C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)OC1)O 0 SMIT17779 TCMID_I_20201 itcm_i_2961 2962 4,7-dimethylundecane 17301-32-5 519389 CCCCC(C)CCC(C)CCC CCCCC(C)CCC(C)CCC 0 SMIT10903 MOL009820 itcm_i_2962 2963 2-isopropyl-3-methyl-1-cyclohex-2-enone CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11958 MOL010999 itcm_i_2963 2964 ilexsideii 88255-95-2 [H][C@@]7(O[C@H]6CC[C@@]5(C)[C@@]([H])(CC[C@@]4(C)[C@]/3(C)CC[C@@]2(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=C\C[C@@]45[H])C6(C)C)OC[C@H](O)[C@H](O)[C@H]7O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT08726 MOL007257 itcm_i_2964 2965 safflomin a 78281-02-4 6443665 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O 1 cf_2837 TCMID_I_19095 itcm_i_2965 2966 ferna-7-9(11)-diene 108100-87-4 [H][C@@]45C/C=C/1C(CC[C@@]3(C)[C@@]1(C)CC[C@@]2(C)[C@H](C(C)C)CC[C@@]23[H])[C@@]4(C)CCCC5(C)C 0 SMIT10264 MOL009083 itcm_i_2966 2967 icariside ii 113558-15-9 5488822 CHEMBL560116 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O 3 SMIT06355 TCMID_I_27446 MOL004431 itcm_i_2967 2968 deoxypodophyllotoxin 19186-35-7 345501 CHEMBL63970 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O 2 SMIT04071 TCMID_I_23247 MOL001700 itcm_i_2968 2969 9, 10-dimethoxypterocarpane-3-o-beta-d-glucoside SMIT18491 TCMID_I_23992 itcm_i_2969 2970 violanthin 40581-17-7 442665 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O CC1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 SMIT06765 cf_2450 TCMID_I_22503 MOL004928|MOL008161|MOL010860 itcm_i_2970 2971 evgin SMIT02302 TCMID_I_24819 itcm_i_2971 2972 iupeol SMIT01852 TCMID_I_23675 itcm_i_2972 2973 caffeylcyanin CC[C@@H]2/C/1=C/COC(=O)C1=C\O[C@]2(C)C9OC(CO[C@@H]6O[C@H](CC3CC34O[C@H](CO)[C@@H](O)C(O)[C@H]4O)C5(CC5)CC67CC7)C8(CC8)[C@H](O)[C@H]9O 0 SMIT07863 MOL006207 itcm_i_2973 2974 1-terpinen-5-ol 68124095 CC1=CCC(C(C1)O)C(C)C 0 SMIT17872 cf_2920 TCMID_I_20975 itcm_i_2974 2975 cniforin b 103654-58-6 Cc3nc2C=c1[nH]c(=O)[nH]c(=O)c1=CCc2nc3C 2 SMIT05653 MOL003607 itcm_i_2975 2976 caeruloside c C=C[C@@H]2[C@H](C[C@@H]1OC[C@@H](O)C([C@H](O)[C@H](O)C=O)O1)/C(C(=O)OC)=C\O[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT05242 MOL003108 itcm_i_2976 2977 1,2-dihydroxy-3-methyl-9,10-anthraquinone 602-63-1 429241 CHEMBL190512 CC1=CC2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O CC1=CC2=C(C(=C1O)O)C(=O)C3=CC=CC=C3C2=O 2 SMIT10616 MOL009492 itcm_i_2977 2978 isopropylidenecyclohexane 5749-72-4 138578 CC(=C1CCCCC1)C CC(=C1CCCCC1)C 0 SMIT03685 MOL001236 itcm_i_2978 2979 gancaonin i 126716-36-7 480777 CHEMBL3808735 CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C 3 SMIT06828 TCMID_I_8139 MOL005004 itcm_i_2979 2980 (1s,4r,6r,7r)-4-(1-hydroxy-1-methylethyl)-1-methyl-7-(3-oxobutyl)-3-norcaranone 213746-17-9 154168 CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC(=O)[C@H](C2)C(C)(C)O)C CC(=O)CCC1C2C1(CC(=O)C(C2)C(C)(C)O)C 0 SMIT06195 MOL004240 itcm_i_2980 2981 3'-o-methyl loniflavone 21574502 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O 6 SMIT16660 TCMID_I_14549 itcm_i_2981 2982 delta22-stigmasterol 123468606 CCC(C=C[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)O)C)C)C(C)C 0 SMIT01236 TCMID_I_25249 MOL008414 itcm_i_2982 2983 heptanoic acid TCMID_I_23191 MOL004664 itcm_i_2983 2984 majantol 103694-68-4 175948 CC1=CC(=CC=C1)CC(C)(C)CO CC1=CC(=CC=C1)CC(C)(C)CO 1 SMIT10660 MOL009542 itcm_i_2984 2985 alpha-amyrin sterate SMIT19084 TCMID_I_30590 itcm_i_2985 2986 dihydropiperlonguminine 23512-53-0 12682184 CHEMBL270619 CC(C)CNC(=O)/C=C/CCC1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2 1 SMIT03997 TCMID_I_23041 MOL001611 itcm_i_2986 2987 keto-l-fructose 7776-48-9 5460024 C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O C(C(C(C(C(=O)CO)O)O)O)O 0 SMIT06032 MOL004048 itcm_i_2987 2988 polystachoside 22255-13-6 5481224 CHEMBL464507 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT09321 TCMID_I_31826 MOL007982 itcm_i_2988 2989 (5s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-dione 13992092 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 SMIT08949 MOL007535 itcm_i_2989 2990 biheptadienecarboxylic acid 17175-86-9 28369 CCC=CC=CC(=O)O CCC=CC=CC(=O)O 0 SMIT13336 MOL012592 itcm_i_2990 2991 karanjin 521-88-0 100633 CHEMBL208484 COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4 COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4 4 SMIT04648 TCMID_I_12159 MOL002398 itcm_i_2991 2992 kaempferol-3-o-Α-l-rhamnoside_qt O=C3c1c(O)cc(O)cc1OC(c2cccc(O)c2)C3O 2 SMIT13509 MOL012778 itcm_i_2992 2993 epimedin c_qt 110623-73-9 5748393 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O 3 SMIT06334 MOL004408 itcm_i_2993 2994 tau 107-35-7 1123 CHEMBL239243 C(CS(=O)(=O)O)N C(CS(=O)(=O)O)N 0 SMIT04512 TCMID_I_33528 MOL002223 itcm_i_2994 2995 cyclo-(ala-pro) 5325711 CHEMBL2229106 C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1 0 SMIT14841 TCMID_I_4462 itcm_i_2995 2996 beo 1304-56-9 14775 [Be]=O [Be]=O 0 SMIT04014 MOL001629 itcm_i_2996 2997 senecic acid 541-47-9 10931 CHEMBL115725 CC(=CC(=O)O)C CC(=CC(=O)O)C 0 SMIT09103 MOL007724 itcm_i_2997 2998 (1s,4ar,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 31298-06-3 21325844 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C 0 SMIT09739 MOL008447 itcm_i_2998 2999 cistanin 91431-89-9 44205314 C1CO[C@H]2[C@H]3[C@@H]1C[C@H]([C@]3(CO2)O)O C1COC2C3C1CC(C3(CO2)O)O 0 SMIT10072 TCMID_I_3750 MOL008855 itcm_i_2999 3000 ginsenosiderh7 SMIT15584 TCMID_I_8441 itcm_i_3000 3001 6'-o-p-coumaroylaloesin 102242710 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O 3 SMIT14777 TCMID_I_4146 MOL005035 itcm_i_3001 3002 Α-fenchene 12309838 CC1([C@@H]2CC[C@H]1C(=C)C2)C 0 SMIT12955 MOL012157 itcm_i_3002 3003 torifoline 5320832 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O 3 SMIT01954 TCMID_I_23946 itcm_i_3003 3004 asernestioside a_qt 123914-38-5 C[C@@H]8O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]7CC[C@]26C[C@]25CC[C@]4(C)[C@@H]([C@@]3(C)CCC([C@](C)(C)O)O3)C(O)C[C@@]4(C)[C@H]5C[C@@H](O)C6[C@@]7(C)C)[C@H](O)[C@H](O)[C@H]8O 0 SMIT03032 MOL000426 itcm_i_3004 3005 d-pinoresinol CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11611 MOL010588 itcm_i_3005 3006 procyanidin b-5 4852-22-6 107876 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O 4 SMIT10270 MOL009089 itcm_i_3006 3007 2'-hydroxymollugin 46187192 CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C 2 SMIT07814 MOL006153 itcm_i_3007 3008 kaempferol 3-o-α-l-rhamnopyranosyl(1->6)-β-d-glucopyranosyl(1->2)-β-d-glucopyranoside-7-o-α-l-rhamnopyranoside C[C@@H]7O[C@@H](OC[C@H]6O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]4C(=O)c3c(O)cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc3O[C@@H]4c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H](O)[C@H]7O 2 cf_3090 itcm_i_3008 3009 ginsenoside-rh4_qt 174721-08-5 21599928 CHEMBL504029 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C 0 SMIT07122 MOL005348 itcm_i_3009 3010 prosapogenin cp8 C[C@@H]9O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@@]2(C)[C@@H](CC[C@]5(C)[C@@H]2C/C=C\4[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]45C)[C@]6(C)CO)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@H]9O 0 SMIT17336 cf_5307 TCMID_I_17933 itcm_i_3010 3011 cynatroside,c CO[C@@H]7C[C@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@H]4C/C3=C/CC2C(=O)C(O)(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)C[C@H]5OC)C[C@H]6O)O[C@H](C)[C@H]7O 1 SMIT08446 TCMID_I_30288 MOL006906 itcm_i_3011 3012 chikusetsusaponin iva methyl ester 58546-61-5 637855 CHEMBL1773984 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT13258 MOL012509 itcm_i_3012 3013 acteroside 90474101 C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@H](C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT14176 TCMID_I_580 itcm_i_3013 3014 cynarin(e) 30964-13-7 5281769 CHEMBL487258 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 SMIT08785 MOL007326 itcm_i_3014 3015 [(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9z,12z)-octadeca-9,12-dienoate 88168-90-5 10009754 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT04692 MOL002463 itcm_i_3015 3016 nardoguaianone k 5320012 C[C@@H]1CC(=O)C2=C1C=C(CC[C@]2(C)O)C(C)C CC1CC(=O)C2=C1C=C(CCC2(C)O)C(C)C 0 SMIT16809 TCMID_I_15263 itcm_i_3016 3017 dichotomide ii 53322155 CHEMBL1651331 CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C\C(=O)OC)C3=CC=CC=C3N2 CC(=O)C1=C2C(=CC(=N1)C(=O)NC=CC(=O)OC)C3=CC=CC=C3N2 3 SMIT15031 TCMID_I_5420 itcm_i_3017 3018 (2s,3s)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran-5-carbaldehyde 150133-00-9 208856 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC CC1C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC 2 SMIT02945 MOL000321 itcm_i_3018 3019 (22e,24r)-ergosta-6-en-3beta,5alpha,6beta-triol 14236575 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C 0 SMIT03317 TCMID_I_30380 MOL000796 itcm_i_3019 3020 kulolactone 22611-40-1 101289844 CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)OC1=O)C CC(=CCCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C 0 SMIT11648 TCMID_I_12326 MOL010633 itcm_i_3020 3021 stigmasterol-3-o-Β-d-glucoside_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09046 MOL007654 itcm_i_3021 3022 105013-74-9 105013-74-9 128736 C[C@@]12CCC=C([C@@]13C[C@@H](CC2)C(O3)(C)C)CO CC1(C2CCC3(CCC=C(C3(C2)O1)CO)C)C 0 SMIT09258 MOL007902 itcm_i_3022 3023 s-atenolol 93379-54-5 175540 CHEMBL343633 CC(C)NC[C@@H](COC1=CC=C(C=C1)CC(=O)N)O CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O 1 SMIT10422 MOL009262 itcm_i_3023 3024 (2r)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one 578-86-9 114829 CHEMBL252642 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O 2 SMIT06773 MOL004941 itcm_i_3024 3025 anisic acid TCMID_I_30609 itcm_i_3025 3026 tridecanal 10486-19-8 25311 CHEMBL2228568 CCCCCCCCCCCCC=O CCCCCCCCCCCCC=O 0 SMIT07505 TCMID_I_23818 MOL005797 itcm_i_3026 3027 (2s,3s)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran 41744-39-2 6441048 CHEMBL571195 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC 2 SMIT12915 MOL012115 itcm_i_3027 3028 ply 629-80-1 984 CHEMBL1235338 CCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCC=O 0 SMIT06922 MOL005120 itcm_i_3028 3029 ursane 464-93-7 9548870 C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C 0 SMIT13494 TCMID_I_33771 MOL012763 itcm_i_3029 3030 tetramethyl-pyrazine SMIT19593 TCMID_I_23489 itcm_i_3030 3031 triterpenoid glycoside 1 C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11915 TCMID_I_26123 MOL010952 itcm_i_3031 3032 glyzaglabrin 5317777 C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O 3 SMIT06749 TCMID_I_8861 MOL004907 itcm_i_3032 3033 quercetin-3-o- (2-o-galloyl) -alpha-l-rhamnoside SMIT18643 TCMID_I_24528 itcm_i_3033 3034 ardisinol i 72629-62-0 6440454 CCCC/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O CCCCC=CCCCCCCCC1=CC(=C(C(=C1)O)C)O 1 SMIT11903 TCMID_I_1643 MOL010940 itcm_i_3034 3035 cir 372-75-8 9750 CHEMBL444814 C(C[C@@H](C(=O)O)N)CNC(=O)N C(CC(C(=O)O)N)CNC(=O)N 0 SMIT05819 MOL003800 itcm_i_3035 3036 3,5,7-trihydroxy chromone 31721-95-6 46886154 CHEMBL1093494 C1=C(C=C2C(=C1O)C(=O)C(=CO2)O)O C1=C(C=C2C(=C1O)C(=O)C(=CO2)O)O 2 SMIT13504 MOL012773 itcm_i_3036 3037 8-octadecenoic acid 2197-55-9 5282758 CCCCCCCCC/C=C/CCCCCCC(=O)O CCCCCCCCCC=CCCCCCCC(=O)O 0 SMIT08481 TCMID_I_34238 MOL006944 itcm_i_3037 3038 4Α-methyl-cholest-8-en-3Β-ol SMIT16562 TCMID_I_14229 itcm_i_3038 3039 dihydrophelloside_qt 20194-52-9 CC8(C)CCC7(C(=O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C[C@]6(C)/C(=C\CC5C4CC[C@@H](O[C@@H]3OC(CO)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)C(C)(C)C4CC[C@]56C)[C@H]7C8 0 SMIT08015 MOL006380 itcm_i_3039 3040 4-prenylresveratrol 61517-87-1 5281725 CHEMBL2230263 CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=C(C=C2)O)O)C CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=C(C=C2)O)O)C 2 SMIT05885 TCMID_I_17828 MOL003879 itcm_i_3040 3041 α-santalol C/C(=C\CC[C@@]3(C)C1C[C@H]2[C@@H](C1)C23C)CO 0 cf_4696 TCMID_I_19291 MOL008319 itcm_i_3041 3042 myristicin 607-91-0 4276 CHEMBL481044 COC1=CC(=CC2=C1OCO2)CC=C COC1=CC(=CC2=C1OCO2)CC=C 1 SMIT02901 TCMID_I_43160 MOL000261 itcm_i_3042 3043 (5e,9e)-3,6,10-trimethyl-8,11-dihydro-7h-cyclodeca[b]furan-4-one 24268-41-5 6506548 C/C/1=C\C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C 1 SMIT03621 MOL001153 itcm_i_3043 3044 salipurposide 3483754 C1C(OC2=C(C1=O)C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O C1C(OC2=C(C1=O)C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O 2 SMIT17545 TCMID_I_19176 MOL003426 itcm_i_3044 3045 kaemp-7-neohesperidoside 17353-03-6 5483905 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT13343 MOL012600 itcm_i_3045 3046 gypenosideⅧ_qt 52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT08317 MOL006749 itcm_i_3046 3047 petroselinicacid 593-39-5 5281125 CHEMBL3139878 CCCCCCCCCCC/C=C\CCCCC(=O)O 0 SMIT17150 TCMID_I_17008 itcm_i_3047 3048 sipeimine-3Β-d-glucoside_qt [C@@H]12[C@H]([C@H]3[C@@H](C2)[C@@H]2[C@H](CC3)[C@@]([C@H]3[N@@](C2)C[C@H](CC3)C)(C)O)CC(=O)[C@H]2[C@@]1(CC[C@H](C2)O)C SMIT11257 MOL010192 itcm_i_3048 3049 3-methylpent-2-ene 922-61-2 12014 CCC(=CC)C CCC(=CC)C 0 SMIT09973 MOL008741 itcm_i_3049 3050 gama-fagarine SMIT18373 TCMID_I_23472 itcm_i_3050 3051 3-ethoxy-4-methoxyphenol 65383-57-5 580771 CCOC1=C(C=CC(=C1)O)OC CCOC1=C(C=CC(=C1)O)OC 1 SMIT10792 MOL009702 itcm_i_3051 3052 1,2,3-tri-o-galloyl-d-glucose 13270010 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](OC([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O 3 SMIT02685 TCMID_I_21625 itcm_i_3052 3053 6,7-defydroartemisinic acid 11424773 C[C@@H]1CCC(=C2[C@H]1CCC(=C2)C)C(=C)C(=O)O 0 SMIT19010 TCMID_I_25954 itcm_i_3053 3054 ocimenol 5986-38-9 5368785 C/C(=C\CCC(C)(C)O)/C=C CC(=CCCC(C)(C)O)C=C 0 SMIT06915 TCMID_I_33293 MOL005112 itcm_i_3054 3055 homoeriodictyol-7-o-(6'-o-acetyl)glucopyranoside 118985-26-5 3082946 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT02984 MOL000370 itcm_i_3055 3056 antiarol 642-71-7 69505 CHEMBL1319047 COC1=CC(=CC(=C1OC)OC)O COC1=CC(=CC(=C1OC)OC)O 1 SMIT13416 MOL012680 itcm_i_3056 3057 2-cyclohexyl-octane 359163 17901 CCCCCCC(C)C1CCCCC1 CCCCCCC(C)C1CCCCC1 0 SMIT13375 MOL012636 itcm_i_3057 3058 ganodermenonol 104700-97-2 6439006 C[C@H](CC/C=C(\C)/CO)[C@@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12171 MOL011244 itcm_i_3058 3059 kanshone c 102104528 C[C@@H]1CCC2[C@@]3([C@]1([C@H]4[C@H](C4(C)C)C(=O)C3=O)C)O2 CC1CCC2C3(C1(C4C(C4(C)C)C(=O)C3=O)C)O2 0 SMIT16164 cf_2469 TCMID_I_12130 itcm_i_3059 3060 trihydroxypropylpterishin SMIT19520 TCMID_I_32132 itcm_i_3060 3061 methyl 12-oxooctadec-9-enoate 3047-65-2 30587 CCCCCCC(=O)CC=CCCCCCCCC(=O)OC CCCCCCC(=O)CC=CCCCCCCCC(=O)OC 0 SMIT10820 MOL009733 itcm_i_3061 3062 phb 99-96-7 135 CHEMBL441343 C1=CC(=CC=C1C(=O)O)O C1=CC(=CC=C1C(=O)O)O 1 SMIT02774 MOL000103 itcm_i_3062 3063 557951_aldrich 628-99-9 12367 CHEMBL454517 CCCCCCCC(C)O CCCCCCCC(C)O 0 SMIT11161 MOL010090 itcm_i_3063 3064 euphorbetin 35897-99-5 5317297 C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O 4 SMIT04800 TCMID_I_7614 MOL002587 itcm_i_3064 3065 ecinnamic acid O=C(/C=C/c1ccc(O)cc1)c2ccc(O)cc2O.[COO]/C=C/c1ccccc1 cf_6434 itcm_i_3065 3066 terpilene 99-86-5 7462 CHEMBL2251642 CC1=CC=C(CC1)C(C)C CC1=CC=C(CC1)C(C)C 0 SMIT03410 MOL000911 itcm_i_3066 3067 vittadinoside 55555-38-9 O[C@H](CCc1ccccc1)C[C@@H](O)CCc2ccccc2 2 SMIT05790 TCMID_I_38211 MOL003768|MOL011329 itcm_i_3067 3068 apigenin-4'-o-Β-d-xylofuranosyl(1?)-o-Β-d-glucopyranoside SMIT14336 TCMID_I_1500 itcm_i_3068 3069 trigoneoside ia 187141-35-1 91864537 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2988 TCMID_I_21649 itcm_i_3069 3071 icosa-8,11,14-trienoic acid methyl ester C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11681 MOL010672 itcm_i_3071 3072 angroside c 115909-22-3 102309024 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O 2 SMIT09047 MOL007655 itcm_i_3072 3073 davallioside b_qt 131831-19-1 O=C5CCC(c4c(O)cc(O)c3CC(OC1OC(CO)C(O)C(O)C1O)C(c2ccc(O)c(O)c2)Oc34)N5 2 SMIT10262 MOL009080 itcm_i_3073 3074 protogracillin 54848-30-5 441892 CHEMBL2071193 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O 0 SMIT13913 TCMID_I_17961 MOL013234 itcm_i_3074 3075 [6]-gingerdione (keto form) SMIT15544 TCMID_I_8386 itcm_i_3075 3076 quosp 18609-17-1 5282166 CHEMBL3979974 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT06965 MOL005166 itcm_i_3076 3077 3-furanmethanol-Β-d-glucopyranoside 86425-28-7 3086224 C1=COC=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=COC=C1COC2C(C(C(C(O2)CO)O)O)O 1 SMIT09214 MOL007855 itcm_i_3077 3078 d-menthone 3391-87-5 443159 CHEMBL2268548 C[C@H]1CC[C@@H](C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT02343 TCMID_I_24913 itcm_i_3078 3079 3Α,16Α,21Β,22Α,28-pentahydroxyolean-12-ene-28-o-Β-d-xylopyranoside CC6(C)CC4/C3=C/CC1[C@](C)(CCC2C(C)(C)[C@H](O)CC[C@]12C)C3C[C@@H](O)[C@@]4(CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H]6O 0 SMIT12574 MOL011705 itcm_i_3079 3080 zinc00896812 1569-60-4 20745 CC(CCC=C(C)C)O CC(CCC=C(C)C)O 0 SMIT05575 MOL003516 itcm_i_3080 3081 5Α,6Β,7Β,8Α-tetrahydroxy-2-[2-(2'-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromone 21768736 C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O)O 2 SMIT17907 TCMID_I_21104 itcm_i_3081 3082 1,1-dimethylbutylbenzene 1985-57-5 16136 CCCC(C)(C)C1=CC=CC=C1 CCCC(C)(C)C1=CC=CC=C1 1 SMIT03389 MOL000882 itcm_i_3082 3083 3-o-(Β-d-glucuronic acid)-oleanolic acid-28-o-(Β-d-glucose) CC7(C)CC[C@]6(OC1OC(CO)C(O)C(O)C1O)CCC5(C)/C(=C\C[C@@H]4C3(C)CCC(O[C@@H]2OC(C(=O)O)C(O)C(O)C2O)C(C)(C)C3CCC45C)C6C7 0 SMIT13215 MOL012466 itcm_i_3083 3084 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one 38412-46-3 162305 CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06867 MOL005049 itcm_i_3084 3085 (2s,3s,3ar)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one 38276-59-4 100199 CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4 CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4 1 SMIT07194 MOL005437 itcm_i_3085 3086 paeonin,b C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT08544 TCMID_I_28130 MOL007028 itcm_i_3086 3087 plantenolic acid O1[C@]2(O)C([C@H]3[C@@]([C@@H]4[C@]([C@]5(C(=CC4)[C@H]4[C@@](CC5)(CCC(C4)(C)C)C(=O)O)C)(CC3)C)(CC2)C1)(C)C SMIT00274 TCMID_I_25086 MOL007820 itcm_i_3087 3088 [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 11797786 C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O 1 SMIT05392 MOL003296 itcm_i_3088 3089 litsoeine 128-76-7 267400 CHEMBL4090368 COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC 2 SMIT13882 MOL013195 itcm_i_3089 3090 cuscutoside b 164176-39-0 101678918 C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8 C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)OCO4)C(O1)C7=CC8=C(C=C7)OCO8 2 SMIT10453 TCMID_I_37693 MOL009303 itcm_i_3090 3091 2,3-butanediol, meso- 5341-95-7 220010 C[C@H]([C@H](C)O)O CC(C(C)O)O 0 SMIT12037 MOL011087 itcm_i_3091 3092 sanguiinh3 101840058 C/C(=C/CO)/[C@@H](C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)O 0 SMIT17558 TCMID_I_19260 itcm_i_3092 3093 phellamurin_qt 52589-11-4 193876 CHEMBL516116 CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C 2 SMIT03600 MOL001131 itcm_i_3093 3094 luteolin 3',4'-dimethylether-7-o-Β-d-glucoside COc4ccc(c3cc(=O)c2c(O)cc(OC1OC(CO)C(O)C(O)C1O)cc2o3)cc4OC.[H] 3 SMIT13001 MOL012212 itcm_i_3094 3095 leoheteronin c 11438980 CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=CC(=O)OC3O CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=CC(=O)OC3O 0 SMIT16266 cf_5867 TCMID_I_12624 itcm_i_3095 3096 beta-rhodinol 7540-51-4 7793 CHEMBL1907995 C[C@@H](CCC=C(C)C)CCO CC(CCC=C(C)C)CCO 0 SMIT04741 MOL002522 itcm_i_3096 3097 (1r,3ar,4r,6as)-1,4-bis(4-hydroxy-3-methoxyphenyl)-3,3a,4,6-tetrahydro-1h-furo[3,4-c]furan-6a-ol 21632947 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O 2 SMIT05440 MOL003357 itcm_i_3097 3098 ()-terpinen-4-ol 2438-10-0 2724161 CC1=CC[C@@](CC1)(C(C)C)O CC1=CCC(CC1)(C(C)C)O 0 SMIT03165 MOL000608 itcm_i_3098 3099 octacosanal 22725-64-0 3084376 CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O 0 SMIT13815 MOL013120 itcm_i_3099 3100 16Β-hydroxyalisol b monoacetate 115346-25-3 CC(=O)O[C@@H](C[C@@H](C)/C4=C/3C[C@H](O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)C5O[C@]5(C)C 0 SMIT03367 MOL000852 itcm_i_3100 3101 (3r)-2,2-dimethyl-3-propyloxirane 17612-35-0 28639 CCCC1C(O1)(C)C CCCC1C(O1)(C)C 0 SMIT13599 MOL012873 itcm_i_3101 3102 (5s,6s)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one 20493-56-5 3081930 CC1=COC2=C1C(=O)[C@@H]([C@@](C2)(C)C=C)C(=C)C CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C 1 SMIT03620 MOL001152 itcm_i_3102 3103 docosanal 57402-36-5 3017068 CCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCC=O 0 SMIT11300 MOL010238 itcm_i_3103 3104 trans-p-coumaricacid 4-o-Β-d-glucopyranoside 9840292 CHEMBL3978496 C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT14776 TCMID_I_4138 itcm_i_3104 3105 olein 122-32-7 5497163 CHEMBL4297656 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC 0 SMIT02896 MOL000256 itcm_i_3105 3106 shionoside c 18369-96-5 192569 CC1(C2CCC(C2)C1COC3C(C(C(C(O3)COC4C(C5(CO4)COC(O5)(C)C)O)O)O)O)C CC1(C2CCC(C2)C1COC3C(C(C(C(O3)COC4C(C5(CO4)COC(O5)(C)C)O)O)O)O)C 0 SMIT11525 cf_6257 TCMID_I_19818 MOL010478 itcm_i_3106 3107 gcs 14257-69-3 441477 CHEMBL234432 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O C(C1C(C(C(C(O1)O)N)O)O)O 0 SMIT12187 MOL011260 itcm_i_3107 3108 myrianthic acid 89786-84-5 182497 CHEMBL2385208 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT13532 MOL012802 itcm_i_3108 3109 methyl myristate 124-10-7 31284 CHEMBL207549 CCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCC(=O)OC 0 SMIT03827 TCMID_I_14602 MOL001392 itcm_i_3109 3110 cyclo-(gly-leu-pro-trp-leu-ile-ala-ala) 11136586 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C 2 SMIT14851 TCMID_I_4493 itcm_i_3110 3111 eth 74-84-0 6324 CHEMBL135626 CC CC 0 SMIT09939 MOL008702 itcm_i_3111 3112 glabranin 41983-91-9 124049 CHEMBL253998 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C 2 SMIT06751 TCMID_I_8486 MOL004910 itcm_i_3112 3113 cnideol b 102826-90-4 71332883 COC1=C(C=C2C1=C(OC=C2)CCC(=O)O)O COC1=C(C=C2C1=C(OC=C2)CCC(=O)O)O 0 SMIT05643 MOL003596 itcm_i_3113 3114 trideca-2Β-d-glucopyranosyl-1,13-dihydroxy-11(e)-en-3,5,7,9-tetrayne SMIT17983 TCMID_I_21593 itcm_i_3114 3115 3,6-di(4-hydroxy)benzyl-2,5-dioxopiperazine TCMID_I_27519 itcm_i_3115 3116 (3s,3as,8ar)-3-hydroxy-5-isopropylidene-3-methyl-8-methylene-2,3a,4,8a-tetrahydro-1h-azulen-6-one 102130-90-5 14543198 CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1=O)C CC(=C1CC2C(CCC2(C)O)C(=C)CC1=O)C 0 SMIT03438 MOL000949 itcm_i_3116 3117 longispinogenin 12305725 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C 0 SMIT06514 TCMID_I_12974 MOL004626|MOL006100 itcm_i_3117 3118 alpha-phenylcinnamic acid nitrile 274352 C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 2 SMIT19422 TCMID_I_31783 itcm_i_3118 3119 dfa 122-39-4 11487 CHEMBL38688 C1=CC=C(C=C1)NC2=CC=CC=C2 C1=CC=C(C=C1)NC2=CC=CC=C2 2 SMIT08679 MOL007197 itcm_i_3119 3120 tubeimoside iv 116139-51-6 [H][C@@]7(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]6CC[C@@]4(C)[C@@]([H])(C[C@H](O)[C@@]25C(O)[C@]23CC[C@](C)([C@@](C)(O)CC/C=C(C)\CO)[C@@]3([H])CC[C@]45[H])C6(C)C)OC[C@H](O)[C@H](O)[C@H]7O 0 SMIT11390 MOL010334 itcm_i_3120 3121 10-hydroxy-8,9-dioxyisopropylidene-thymol CC1(C)OC[C@](C2=C(O)C=C(C)C=C2)(CO)O1 1 SMIT12563 MOL011693 itcm_i_3121 3122 purpurin TCMID_I_18208 itcm_i_3122 3123 glaucoside h_qt 87741-80-8 3086256 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3CC4=CC[C@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CC4=CCC5C(C4(CC3O)C)CCC6=COC7(C6C(CO7)OC5=O)C)C)O)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC 0 SMIT13650 MOL012932 itcm_i_3123 3124 heptadecanoic acid TCMID_I_24959 itcm_i_3124 3125 methyl 18Α-hydroxyglycyrrhetate SMIT16642 TCMID_I_14499 itcm_i_3125 3126 paederosidic acid methyl ester_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11627 MOL010606 itcm_i_3126 3127 Α-terpineol 7785-53-7 442501 CC1=CC[C@@H](CC1)C(C)(C)O 0 SMIT17875 TCMID_I_20979 itcm_i_3127 3128 asernestioside a 123914-38-5 C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]9CC[C@]28CC27CC[C@]6(C)[C@@H]([C@@]5(C)CCC([C@]3(C)OC34O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O5)[C@H](O)C[C@@]6(C)[C@H]7C[C@@H](O)C8[C@@]9(C)C)[C@H](O)[C@H](O)[C@H]%10O 0 SMIT03031 TCMID_I_1851 MOL000425 itcm_i_3128 3129 liquiritigenin TCMID_I_12902 itcm_i_3129 3130 cyclohexene,3-butyl- 760983 138093 CCCCC1CCCC=C1 CCCCC1CCCC=C1 0 SMIT05953 MOL003954 itcm_i_3130 3131 beta-ionone 79-77-6 638014 CHEMBL559945 CC1=C(C(CCC1)(C)C)/C=C/C(=O)C CC1=C(C(CCC1)(C)C)C=CC(=O)C 0 SMIT04619 TCMID_I_23950 MOL002363 itcm_i_3131 3132 changnanic acid 136040-44-3 137347563 C[C@H](CC/C=C(/C)\C(=O)O)[C@@H]1[C@@]2(C13CC[C@]4(C=C[C@H]([C@]4(C3CCC2)CCC(=O)O)C(=C)C)C)C CC(CCC=C(C)C(=O)O)C1C2(C13CCC4(C=CC(C4(C3CCC2)CCC(=O)O)C(=C)C)C)C 0 SMIT10364 TCMID_I_34206 MOL009200 itcm_i_3132 3133 (e)-1,7-bis-(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione C/C(C)=C\CC[C@H](C)C1C[C@H](O)/C=C\[C@H]1O 0 SMIT06197 MOL004242 itcm_i_3133 3134 heptacosane 593-49-7 11636 CCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT04517 TCMID_I_25033 MOL002229 itcm_i_3134 3135 (+)-anwulignan 107534-93-0 10404245 CHEMBL254071 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC 2 SMIT10362 MOL009198 itcm_i_3135 3136 ies 87-51-4 802 CHEMBL82411 C1=CC=C2C(=C1)C(=CN2)CC(=O)O C1=CC=C2C(=C1)C(=CN2)CC(=O)O 2 SMIT04194 MOL001841 itcm_i_3136 3137 21-o-methyl-5-pregnene-3beta,17beta,20,21-tetrol C[C@@H]6CCC5(C(=O)O)CC[C@]4(C)/C(=C\C[C@H]3[C@@]2(C)CC[C@H](OC(=O)/C=C/c1cccc(O)c1)C[C@H]2CC[C@]34C)C5[C@H]6C 1 SMIT07373 TCMID_I_25478 MOL005647 itcm_i_3137 3138 glycoside h1 CO[C@H]8C[C@H](O[C@H]7CC[C@@]1(C)/C(=C\C[C@@H]5[C@@H]1CC[C@]6(C)[C@@H]([C@H](C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]56)C7)O[C@H](C)[C@H]8O[C@@H]9O[C@H](C)[C@H](OC(C)=O)[C@H](OC)[C@H]9O 0 SMIT07377 cf_5598 TCMID_I_24250 MOL005651 itcm_i_3138 3139 pimic acid SMIT01866 TCMID_I_23711 itcm_i_3139 3140 schisantherin l 44567624 CHEMBL465719 C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H]([C@@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C 2 SMIT10387 TCMID_I_19478 MOL009227 itcm_i_3140 3141 leucosceptoside a 10394343 CHEMBL450121 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT02810 cf_1235 TCMID_I_12719 MOL000145|MOL007797 itcm_i_3141 3142 2-methoxycinnamic acid 1533716 734154 CHEMBL95203 COC1=CC=CC=C1/C=C/C(=O)O COC1=CC=CC=C1C=CC(=O)O 1 SMIT11575 TCMID_I_26871 MOL010545 itcm_i_3142 3143 [4]-gingerol 77398-90-4 5317596 CHEMBL3883439 CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT15549 TCMID_I_8393 itcm_i_3143 3144 ethyl oleate 111-62-6 5363269 CHEMBL2106289 CCCCCCCC/C=C\CCCCCCCC(=O)OCC CCCCCCCCC=CCCCCCCCC(=O)OCC 0 SMIT09861 TCMID_I_33279 MOL008599 itcm_i_3144 3145 vitricine 131900 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O 0 SMIT18665 TCMID_I_24615 itcm_i_3145 3146 p-menth-1-ene-5,6-diol 24901214 CC1=CCC(C(C1O)O)C(C)C CC1=CCC(C(C1O)O)C(C)C 0 SMIT02775 TCMID_I_26933 MOL000104 itcm_i_3146 3147 3-bromoisonicotinic acid 13959-02-9 817972 C1=CN=CC(=C1C(=O)O)Br C1=CN=CC(=C1C(=O)O)Br 1 SMIT08792 MOL007334 itcm_i_3147 3148 baogongteng c 107259-50-7 14447042 C1CC(C2CC(C1N2)O)O C1CC(C2CC(C1N2)O)O 0 SMIT02865 MOL000218 itcm_i_3148 3149 dichotomoside,c C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09086 TCMID_I_28395 MOL007706 itcm_i_3149 3150 vanilic acid 121-34-6 8468 CHEMBL120568 COC1=C(C=CC(=C1)C(=O)O)O COC1=C(C=CC(=C1)C(=O)O)O 1 cf_7183 TCMID_I_40409 itcm_i_3150 3151 2-methyl-2pentenal 5319754 CHEMBL2270062 CC/C=C(\C)/C=O 0 SMIT18875 TCMID_I_25485 itcm_i_3151 3152 10Α-cucurbita-5,24-diene-3Β-ol COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08650 MOL007165 itcm_i_3152 3153 mee 74-93-1 878 CS CS 0 SMIT11686 MOL010678 itcm_i_3153 3154 3-hydroxy-2-oxo-3-friedelen-20Α-carboxylicacid 14241140 CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O 0 SMIT15895 TCMID_I_10565 itcm_i_3154 3155 tricin-7-o-beta-d-glucopyranoside 5322022 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT19044 TCMID_I_27388 itcm_i_3155 3156 phenethyl alcohol-o-Β-d-glucopyranosyl-(2?)-o-Β-d-glucopyranoside C[C@H]9O[C@H](OC(=O)[C@]15CCC(C)(C)CC1/C4=C/C[C@H]2[C@@](C)(CCC3[C@](C)(C(=O)O)[C@@H](O)CCC23C(=O)O)[C@]4(C)CC5)[C@H](O[C@H]8O[C@@H](C)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]9O 0 SMIT12409 MOL011526 itcm_i_3156 3157 3β-hydroxy-olean-12-en-28-al CC5(C)CC[C@]4(C=O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC[C@]23C)[C@@H]4C5 0 cf_5508 TCMID_I_10333 itcm_i_3157 3158 2-propylfuran 4229-91-8 77907 CCCC1=CC=CO1 CCCC1=CC=CO1 1 SMIT09504 MOL008185 itcm_i_3158 3159 denudanolide d 10573162 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC 1 SMIT12926 MOL012126 itcm_i_3159 3160 cycasin_qt 14901-08-7 5459896 C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-] C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-] 0 SMIT13063 MOL012290 itcm_i_3160 3161 31098-60-9 31098-60-9 161692 COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC 2 SMIT06177 MOL004218 itcm_i_3161 3162 dihydrodioscorine 15931602 CC1CC(=O)OC2(C1)CC3CCC2CN3C CC1CC(=O)OC2(C1)CC3CCC2CN3C 0 SMIT10865 MOL009781 itcm_i_3162 3163 epicurcumenol 11128245 CHEMBL2386509 C[C@@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O 0 SMIT02312 TCMID_I_24840 itcm_i_3163 3164 niga-ichigoside f1 95262-48-9 16118969 CHEMBL449365 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT16853 TCMID_I_15530 itcm_i_3164 3165 3-o-angeloyl-hamaudol SMIT18500 TCMID_I_24030 itcm_i_3165 3166 1-alpha-terpinyl acetate 58206-95-4 93317 CC1=CC[C@H](CC1)C(C)(C)OC(=O)C CC1=CCC(CC1)C(C)(C)OC(=O)C 0 SMIT06643 MOL004788 itcm_i_3166 3167 cuneataside e 11706085 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C 0 SMIT14824 TCMID_I_4365 itcm_i_3167 3168 pg 504-63-2 10442 CHEMBL379652 C(CO)CO C(CO)CO 0 SMIT11829 MOL010851 itcm_i_3168 3169 methyl pentadecanoic acid 25354-92-1 91424 CCCCCCCCCCCCCC(C)C(=O)O CCCCCCCCCCCCCC(C)C(=O)O 0 SMIT11468 MOL010416 itcm_i_3169 3170 penta-1,3-diynylbenzene 20637238 [CH2-]C#CC#CC1=CC=CC=C1 [CH2-]C#CC#CC1=CC=CC=C1 1 SMIT09387 MOL008053 itcm_i_3170 3171 7-epi-vogeloside_qt C=C[C@]2(C)[C@H](OO)O/C=C\1C(=O)O[C@@H](OC)C[C@]12C 0 SMIT05236 MOL003102 itcm_i_3171 3172 1-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 58-96-8 6029 CHEMBL100259 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O 1 SMIT06534 MOL004649 itcm_i_3172 3173 5,7-dihydroxy-2-methyl-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10090524 CHEMBL463311 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc2cc(=O)c1c(O)cc(O)cc1o2 2 SMIT13989 MOL013323 itcm_i_3173 3174 6'-dauricinoline COc1cc2c(cc1O)CCN(C)[C@@H]2Cc6ccc(O)c(Oc5ccc(C[C@H]4c3cc(OC)c(OC)cc3CCN4C)cc5)c6 4 SMIT13626 MOL012902 itcm_i_3174 3175 harpagide TCMID_I_9236 MOL007671 itcm_i_3175 3176 n-butyl-o-Β-d-fruct opyranoside CCCOC1(CO)OCC(O)C(O)C1O 0 SMIT13003 MOL012214 itcm_i_3176 3177 3-[(1-methylethyl)thio]-1-propene SMIT16620 TCMID_I_14429 itcm_i_3177 3178 16beta,17-dihydroxy-(-)-kauran-19-ate-beta-d-glucose ester_qt CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11479 MOL010428 itcm_i_3178 3179 luteolin-3?glucoside O=c3cc(c2ccc(O)c(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c2)oc4cc(O)cc(O)c34.CCO 3 SMIT12472 MOL011596 itcm_i_3179 3180 butylcyclohexane 1678-93-9 15506 CHEMBL192820 CCCCC1CCCCC1 CCCCC1CCCCC1 0 SMIT09694 MOL008394 itcm_i_3180 3181 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-chromone 489-33-8 5489485 CHEMBL452488 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O 3 SMIT04382 MOL002072 itcm_i_3181 3182 (1s,4r)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ene 2437-75-4 11062489 C[C@@]12CC[C@@H](C1(C)C)C=C2 CC1(C2CCC1(C=C2)C)C 0 SMIT04342 MOL002024 itcm_i_3182 3183 p-acetoxycinnamic acid 15486-19-8 5373941 CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)O CC(=O)OC1=CC=C(C=C1)C=CC(=O)O 1 SMIT13039 MOL012263 itcm_i_3183 3184 eld 301-02-0 5283387 CHEMBL15927 CCCCCCCC/C=C\CCCCCCCC(=O)N CCCCCCCCC=CCCCCCCCC(=O)N 0 SMIT04113 MOL001746 itcm_i_3184 3185 2'-(o,m-dihydroxybenzyl)sweroside 101687152 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O 1 SMIT18999 TCMID_I_25912 itcm_i_3185 3186 aph 114-83-0 8247 CHEMBL30131 CC(=O)NNC1=CC=CC=C1 CC(=O)NNC1=CC=CC=C1 1 SMIT04440 MOL002139 itcm_i_3186 3187 eremophilene 10219-75-7 12309744 C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C CC1CCC=C2C1(CC(CC2)C(=C)C)C 0 SMIT15292 TCMID_I_7228 MOL011899 itcm_i_3187 3188 clemontanoside a [H][C@@]36C[C@@]2([H])/C(C)=C\[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@]2(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@@]5(C(=O)OC)OC[C@@]34[C@@]5(C)[C@@H](OC(C)=O)C(=O)O6 0 SMIT09149 MOL007774 itcm_i_3188 3189 anthraglycoside b 23313-21-5 99649 CHEMBL464360 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT04525 TCMID_I_1363 MOL002243 itcm_i_3189 3190 6Α-hydroxyergosta-4,7,22-trien-3-one 114020-59-6 [H][C@]/24CC[C@@]1(C)[C@@]([H])(CC[C@]1([H])[C@H](C)/C=C/[C@H](C)C(C)C)C2=C\[C@H](O)\C3=C\C(=O)CC[C@@]34C 0 SMIT12076 MOL011141 itcm_i_3190 3191 zinc04026398 77-53-2 65575 CHEMBL1974890 C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O CC1CCC2C13CCC(C(C3)C2(C)C)(C)O 0 SMIT11604 MOL010577 itcm_i_3191 3192 propyl trisulfide 6028-61-1 22383 CHEMBL3222023 CCCSSSCCC CCCSSSCCC 0 SMIT09028 MOL007630 itcm_i_3192 3193 5-hydroxy-6,7-dimethoxycoumarin 28449-62-9 14059525 COC1=C(C(=C2C=CC(=O)OC2=C1)O)OC COC1=C(C(=C2C=CC(=O)OC2=C1)O)OC 2 SMIT13019 MOL012232 itcm_i_3193 3194 troxerutin 7085-55-4 5486699 CHEMBL3182320 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O 3 SMIT06533 MOL004648 itcm_i_3194 3195 plantainoside c_qt 18642-44-9 C[C@]12[C@]3([C@]4([C@]5(C4)[C@@](CC3)(C(C)(C)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)CO6)CC5)[H])C[C@@H](OC(C)=O)[C@]1(C)[C@@]7([C@](C2)(O[C@@]8(C[C@H]7C)[C@]9([C@](C)(O9)[C@@H](O)O8)[H])[H])[H])[H] 0 SMIT09176 MOL007808 itcm_i_3195 3196 yadanziolide c 95258-12-1 10409280 CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O 0 SMIT09435 TCMID_I_22843 MOL008107 itcm_i_3196 3197 sessilistemonine SMIT01870 TCMID_I_23727 itcm_i_3197 3198 dianthin e 21589729 CHEMBL1957467 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC3=CC=CC=C3)C(C)C CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CC3=CC=CC=C3)C(C)C 1 SMIT15020 TCMID_I_5368 itcm_i_3198 3199 3-o-(3-methyl-2-butenoyl)-8-methoxy-9-hydroxythymol CO[C@@](C)(CO)c1ccc(C)cc1OC(=O)/C=C(C)/C 1 cf_4410 itcm_i_3199 3200 herbacetin-3-Β-d-(2-o-Β-d-glucopyranosyl-glucopyranoside)-8-Β-d-glucopyranoside SMIT15732 TCMID_I_9421 itcm_i_3200 3201 plantarenaloside_qt 72396-01-1 [H][C@@]3(O[C@@H]1O/C=C(C=O)\[C@@]2(O)CC[C@@H](C)[C@@]12[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT09156 MOL007781 itcm_i_3201 3202 tussilagolactone 147764-95-2 101641867 CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)[C@H](C(=O)O1)[C@@H](C)OC(=O)C CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)C=C(C)CC)C(C)C)C(C(=O)O1)C(C)OC(=O)C 0 SMIT11104 MOL010027 itcm_i_3202 3203 4,5-epoxy-12-acetoxy-7a,11a-dihydrogermacradien-8-one C/C=C/3C(=O)C[C@H]4[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2[C@H](C)C[C@]34C 0 SMIT06263 MOL004324 itcm_i_3203 3204 cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08878 MOL007440 itcm_i_3204 3205 compound 2 (periploca sepium) COC[C@@H](O)[C@]4(O)C/C=C\3[C@@H]2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C.[H] 0 cf_5596 itcm_i_3205 3206 ginsenoside iii 131751552 CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT15566 cf_4630 TCMID_I_8416 itcm_i_3206 3207 isorhamnetin-3-alpha-l-rhamnofuranoside 5318648 CC([C@H]1[C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O 3 SMIT19287 TCMID_I_31375 itcm_i_3207 3208 andrographidine b CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09538 TCMID_I_1152 MOL008221 itcm_i_3208 3209 7-oxobaicaline 105418-66-4 COc3cc2c(=O)c5nccc4c1OCOc1c(OC)c(c2cc3OC)c45 3 SMIT10028 MOL008805 itcm_i_3209 3210 (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid 95311-96-9 20056103 CHEMBL465369 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C 0 SMIT12195 MOL011272 itcm_i_3210 3211 dibutyl acetal 871-22-7 79117 CCCCOC(C)OCCCC CCCCOC(C)OCCCC 0 SMIT11700 MOL010694 itcm_i_3211 3212 methyl tetracos-15-enoate 56554-33-7 102325 CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC 0 SMIT11688 MOL010682 itcm_i_3212 3213 1-nonadecanol 1454-84-8 80281 CCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCO 0 SMIT12550 MOL011679 itcm_i_3213 3214 b-sitostero-b-d-glycoside SMIT02177 TCMID_I_24543 itcm_i_3214 3215 1-[(2r,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 3083-77-0 18323 CHEMBL1092065 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O 1 SMIT04111 MOL001743 itcm_i_3215 3216 4-o-galloylalbiflorin 1201580-97-3 135397096 CC12C[C@H]([C@@H]3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 2 SMIT08527 TCMID_I_28270 MOL007009 itcm_i_3216 3217 3,4-dihydroxyphenylethanol TCMID_I_40662 itcm_i_3217 3218 sanguisorbin b _qt C/C(C)=C\CCC(C)[C@]2(C)CC[C@]1(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC4 0 SMIT07568 MOL005874 itcm_i_3218 3219 rehmaionoside c 104112-05-2 11740990 CC(=O)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC(=O)C=CC1(C(CCCC1(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O 0 SMIT05755 TCMID_I_18580 MOL003725 itcm_i_3219 3220 2-methyl octane 3221-61-2 18591 CCCCCCC(C)C CCCCCCC(C)C 0 SMIT16687 TCMID_I_14623 itcm_i_3220 3221 tridecanedial 63521-76-6 544162 C(CCCCCC=O)CCCCCC=O C(CCCCCC=O)CCCCCC=O 0 SMIT07660 MOL005977 itcm_i_3221 3222 ginsenoside-ro itcm_i_3222 3223 ferulagol a 12970192 CC(=C/C=C/C(C)(CCOC1=CC2=C(C=C1)C=CC(=O)O2)O)C CC(=CC=CC(C)(CCOC1=CC2=C(C=C1)C=CC(=O)O2)O)C 2 cf_27 TCMID_I_7764 itcm_i_3223 3224 hosenkosides e_qt C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09869 MOL008607 itcm_i_3224 3225 picralinal 20045-06-1 46229103 CHEMBL590273 C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OC CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC 1 SMIT13961 TCMID_I_17282 MOL013288 itcm_i_3225 3226 4-methylenemiltirone 14609851 CC(C)C1=CC2=C(C3=C(C=C2)C(=C)CCC3)C(=O)C1=O CC(C)C1=CC2=C(C3=C(C=C2)C(=C)CCC3)C(=O)C1=O 1 SMIT08561 TCMID_I_26453 MOL007049 itcm_i_3226 3227 13-oxyingenol 59053144 C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO)O CC1CC2(C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO)O 0 SMIT17060 cf_2526 TCMID_I_16437 itcm_i_3227 3228 makisterone a 20137-14-8 12312690 CHEMBL255034 C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O 0 SMIT08059 TCMID_I_13403 MOL006445 itcm_i_3228 3229 isodecanoic acid 5963-14-4 111470 CC(C)CCCCCCC(=O)O CC(C)CCCCCCC(=O)O 0 SMIT03817 MOL001381 itcm_i_3229 3230 gancaonin r 134958-53-5 480815 CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)CCC2=CC(=C(C=C2)O)O)C CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)CCC2=CC(=C(C=C2)O)O)C 2 SMIT06716 MOL004869 itcm_i_3230 3231 aurantio-obtusin 67979-25-3 155011 CHEMBL461288 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O 2 SMIT08082 TCMID_I_30192 MOL006472 itcm_i_3231 3232 (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 105558-26-7 73717426 CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C 0 SMIT07119 MOL005345 itcm_i_3232 3233 (9as,9br)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4h-azuleno[5,4-d]furan-2-one 11117870 CC1=C2CC=C([C@@H]2[C@@H]3C(=C(C(=O)O3)C)CC1)C 0 SMIT13783 MOL013085 itcm_i_3233 3234 olivieroside C=C[C@@H]2/C/1=C/COC(=O)C1=C\O[C@H]2O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]4O 0 SMIT16993 cf_3917 TCMID_I_16077 itcm_i_3234 3235 stigmast-7-enol-glucoside 61376-86-1 124879 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT00363 TCMID_I_23904 MOL007690 itcm_i_3235 3236 diosbulbin a 20086-05-9 177106 C[C@@]12C[C@@H](OC13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5 CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3=O)C5=COC=C5 1 SMIT10872 TCMID_I_6433 MOL009788 itcm_i_3236 3237 oxysanguinarine 548-30-1 443716 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6 4 SMIT03267 TCMID_I_16462 MOL000729 itcm_i_3237 3238 ganodericacid Θ 294674-15-0 15427811 CHEMBL2205005 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 SMIT15488 TCMID_I_8180 itcm_i_3238 3239 2-[(2r,6s)-6-[(2r)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone 688025 CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@H](C3=CC=CC=C3)O CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O 2 SMIT12999 MOL012209 itcm_i_3239 3240 chebi:7 498-15-7 443156 CC1=CC[C@@H]2[C@H](C1)C2(C)C CC1=CCC2C(C1)C2(C)C 0 SMIT02909 MOL000270 itcm_i_3240 3241 taiwanschirin d 70697809 CCCCCC(=O)OC1C(C(C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C CCCCCC(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C 1 SMIT10390 cf_4329 TCMID_I_20630 MOL009230 itcm_i_3241 3242 deacetyl asperulosidicacid methyl ester 27530-67-2 442433 CHEMBL516850 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT14908 TCMID_I_4716 itcm_i_3242 3243 luteolin-7-o-beta-d-galactopyranoside 68321-11-9 5488493 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT12618 TCMID_I_28291 MOL011763 itcm_i_3243 3244 gypenoside xxi 87700-11-6 C/C(=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC6(C)C3C(O)CC5C4(C)CCC(O)C(C)(C)C4CCC56C)CO 0 SMIT11039 TCMID_I_9137 MOL009960 itcm_i_3244 3245 epimedin-a itcm_i_3245 3246 kansuiphorin d 100931239 C[C@@H]1CC2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C 1 SMIT16176 TCMID_I_12144 itcm_i_3246 3247 n,n-dimethyl glycine methyl ester 1916948 81569 CN(C)CC(=O)OC CN(C)CC(=O)OC 0 SMIT15166 TCMID_I_6352 itcm_i_3247 3248 daturameteline f C[C@H]9O[C@H](OC(=O)[C@]15CCC(C)(C)CC1/C4=C/C[C@H]2[C@@](C)(CCC3[C@](C)(C(=O)O)[C@@H](O)CCC23C(=O)O)[C@]4(C)CC5)[C@H](O[C@H]8O[C@@H](C)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]9O 0 SMIT12386 MOL011501 itcm_i_3248 3249 calliterpenone monoacetate 10546612 CC(=O)OC[C@@]1(C[C@@]23CCC4[C@]([C@@H]2CC[C@H]1C3)(CCC(=O)C4(C)C)C)O 0 cf_1767 TCMID_I_2980 itcm_i_3249 3250 4-o-galloylalbiflorin_qt C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08528 MOL007010 itcm_i_3250 3251 21-o-acetyl toosendantriol CC(=O)O[C@H]2O[C@@H]([C@H]1OC1(C)C)C[C@H]2[C@@H]3C/C=C/5[C@@]3(C)CC[C@@H]6[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]56C 0 SMIT14166 cf_1418 TCMID_I_527 itcm_i_3251 3252 gypenoside xxxix_qt 90129-58-1 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11060 MOL009981 itcm_i_3252 3253 astragalosidei_qt 84680-75-1 51346122 CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O CC(=O)OC1C(COC(C1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O 0 SMIT03011 MOL000402 itcm_i_3253 3254 23-o-acetylshengmanol-3-o-alpha-l-arabinopyranoside_qt CC(=O)O[C@H](CC(C)C4C(=O)C(O)C5(C)C2CCC1C(C)(C)[C@@H](O)CC[C@@]13CC23CCC45C)C6O[C@]6(C)C 0 SMIT12814 MOL011995 itcm_i_3254 3256 taurodeoxycholic acid TCMID_I_25212 itcm_i_3256 3257 nerol 106-25-2 643820 CHEMBL452683 CC(=CCC/C(=C\CO)/C)C CC(=CCCC(=CCO)C)C 0 SMIT03244 TCMID_I_15489 MOL000700 itcm_i_3257 3258 tyrosol 501-94-0 10393 CHEMBL53566 C1=CC(=CC=C1CCO)O C1=CC(=CC=C1CCO)O 1 SMIT05084 TCMID_I_22154 MOL002930 itcm_i_3258 3259 3,6,6-trimethylnorpinan-2-one 85945 CC1CC2CC(C1=O)C2(C)C 0 SMIT18045 TCMID_I_21954 itcm_i_3259 3260 1,7-diphenyl-6(e)-hepten-3one [H][C@]24CC[C@]1(C)/C(=C/C)C(=O)C[C@@]1([H])[C@]2([H])[C@@H](O)CC/C3=C/C(=O)CC[C@@]34C 0 SMIT06257 MOL004317 itcm_i_3260 3261 zingiberoside a3 441884 CHEMBL2207416 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 SMIT18282 TCMID_I_22989 MOL002517 itcm_i_3261 3262 vinaginsenosides r4 C/C(C)=C/CC[C@](C)(O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O)C2CC[C@]5(C)C2[C@H](O)CC4[C@@]3(C)CCC(O[C@H](OC(CO)CO)[C@@H](C)OCOC(CO)[C@@H](O)[C@@H](O)[C@@H](C)O)[C@@](C)(C)C3[C@@H](O)C[C@]45C.CCC 0 cf_7002 itcm_i_3262 3263 beta-santalene e SMIT02368 TCMID_I_24972 itcm_i_3263 3264 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol 77171-97-2 1742129 CC1=C(C2=C(CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 1 SMIT11337 MOL010278 itcm_i_3264 3265 arctinal 102054-37-5 13779265 CHEMBL3957584 CC#CC1=CC=C(S1)C2=CC=C(S2)C=O CC#CC1=CC=C(S1)C2=CC=C(S2)C=O 2 SMIT05298 MOL003175 itcm_i_3265 3266 adiantone 1253-69-6 15558363 CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C 0 SMIT04842 TCMID_I_632 MOL002632 itcm_i_3266 3267 caeruloside c_qt C=CC1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC2OC[C@@H](O)[C@H]([C@H](O)[C@H](O)C=O)O2 0 SMIT05243 MOL003109 itcm_i_3267 3268 3-hydroxy-tirucallic,acid 40469707 C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT03709 TCMID_I_28807 MOL001262 itcm_i_3268 3269 3-epi-Β-amyrin 6811-63-8 6455741 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C 0 SMIT08276 MOL006707 itcm_i_3269 3270 cynanversicoside g_qt 2 CO[C@@H]7C[C@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@H]4C/C3=C/C[C@@H]2C(=O)C(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)C[C@H]5OC)C[C@H]6O)O[C@H](C)[C@H]7O 1 SMIT08455 MOL006915 itcm_i_3270 3271 8Β,9Α-dihydroganodericacid j 11734028 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT15072 TCMID_I_5618 itcm_i_3271 3272 militarine TCMID_I_29559 itcm_i_3272 3273 1-methyl-5,6-divinyl-1-cyclohexene 61141-78-4 556490 CC1=CCCC(C1C=C)C=C CC1=CCCC(C1C=C)C=C 0 SMIT09519 MOL008200 itcm_i_3273 3274 hydroxymyoscorpine 12308839 C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O 0 SMIT15893 TCMID_I_10534 itcm_i_3274 3275 c. natsudaidai 3084605 CHEMBL225702 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)OC 3 SMIT18406 TCMID_I_23652 itcm_i_3275 3276 p-methylcinnamic acid 1866-39-3 731767 CHEMBL450836 CC1=CC=C(C=C1)/C=C/C(=O)O CC1=CC=C(C=C1)C=CC(=O)O 1 SMIT14004 MOL013344 itcm_i_3276 3277 sesquiterpene 124-87-8 6473767 CHEMBL506977 CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O 0 SMIT04918 MOL002728 itcm_i_3277 3278 berberine hydrochloride 633-65-8 12456 TCMID_I_40507 itcm_i_3278 3279 smilagenin-3-o-[Β-d-glucopyranosyl-(1?)]-Β-d-mannopyranoside 21603426 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 0 SMIT17742 TCMID_I_20011 itcm_i_3279 3280 isocorynantheic acid CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09773 MOL008490 itcm_i_3280 3281 cistanoside e_qt 97400-08-3 21632979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)O)O)O 1 SMIT10076 MOL008860 itcm_i_3281 3282 (24r)-methyl cholestanol 119394 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT16560 TCMID_I_14225 itcm_i_3282 3283 (2r)-2-methylcyclopentan-1-one 39947-50-7 642552 C[C@@H]1CCCC1=O CC1CCCC1=O 0 SMIT06478 MOL004588 itcm_i_3283 3284 moracin a 67259-17-0 441839 CHEMBL3397309 COC1=CC2=C(C=C(O2)C3=CC(=CC(=C3)O)O)C(=C1)OC COC1=CC2=C(C=C(O2)C3=CC(=CC(=C3)O)O)C(=C1)OC 3 SMIT13448 MOL012714 itcm_i_3284 3285 alpha-d-arabinofuranosyladenine 5536-17-4 21704 CHEMBL1090 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N 2 SMIT12080 MOL011145 itcm_i_3285 3286 (1r,4ar,4br,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 514-10-3 10569 CHEMBL71893 CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C 0 SMIT10070 MOL008852 itcm_i_3286 3287 gleditsiosides f C=CC(C)(O)CC/C=C(C)/C(=O)O[C@H]%14[C@@H](O)C(C)O[C@@H](OCC%13O[C@@H](OC(=O)[C@]18CC[C@](C)(C)CC1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)[C@@H](O)[C@@H](O)C4O)[C@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)C(O[C@@H]%12OC%11OC9[C@@H](OC[C@@H](O)[C@H]9O[C@@H]%10OCC(O)[C@H](O)C%10O)O[C@@H]%11[C@H](O)C%12O)[C@H](O)[C@@H]%13O)C%14OC(=O)/C(C)=C/CCC(C)(O)C=C 0 cf_6443 itcm_i_3287 3288 3-methyl-3-ethylhexane 3074-76-8 18313 CCCC(C)(CC)CC CCCC(C)(CC)CC 0 SMIT16619 TCMID_I_14428 itcm_i_3288 3289 (s)-2-aminobutanoate 1492-24-6 80283 CHEMBL1230782 CC[C@@H](C(=O)O)N CCC(C(=O)O)N 0 SMIT08890 MOL007458 itcm_i_3289 3290 1Α-acetoxy-9,19-cyclolanost-24-en-3Β-ol C=C(C)O[C@H]3C[C@H](O)[C@](C)(C)C4CC[C@H]2[C@]1(C)CC[C@H]([C@@H](C)CC/C=C(C)\C)[C@@]1(C)CC[C@]25C[C@]345 0 SMIT03564 MOL001088 itcm_i_3290 3291 phenylacetaldehyde TCMID_I_17076 itcm_i_3291 3292 lucenin-2 29428-58-8 442615 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O 3 SMIT10252 MOL009069 itcm_i_3292 3293 feruloylhistamine 10401784 COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CN=CN2)O COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CN=CN2)O 2 SMIT02162 TCMID_I_24493 itcm_i_3293 3294 tansehnoside SMIT18416 TCMID_I_23703 itcm_i_3294 3295 indigo 482-89-3 10215 CHEMBL599552 C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O 3 SMIT04143 TCMID_I_23662 MOL001781 itcm_i_3295 3296 beta-sitosterol-alpha-glucoside 12309073 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT01014 TCMID_I_25282 MOL001770 itcm_i_3296 3297 5,6,7,8-tetramethoxycoumarin 56317-15-8 151319 COC1=C(C(=C(C2=C1C=CC(=O)O2)OC)OC)OC COC1=C(C(=C(C2=C1C=CC(=O)O2)OC)OC)OC 2 SMIT07948 MOL006305 itcm_i_3297 3298 2-hexyl-1-decanol 2425-77-6 95337 CHEMBL3560208 CCCCCCCCC(CCCCCC)CO CCCCCCCCC(CCCCCC)CO 0 SMIT04265 TCMID_I_33764 MOL001922 itcm_i_3298 3299 julibroside j22 OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O.C=C[C@](C)(CC/C=C(CO)/C(=O)O[C@H]%11C[C@]%10(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O)[C@H](O)C[C@]9(C)/C(=C\C[C@@H]8[C@@]7(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)C(C)(C)[C@@H]7CC[C@]89C)[C@@H]%10CC%11(C)C)O[C@@H]%12O[C@H](C)[C@@H](O)[C@H](O)[C@H]%12O 0 cf_2750 TCMID_I_11933 itcm_i_3299 3300 aureusidin 38216-54-5 5281220 CHEMBL593229 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT04308 TCMID_I_2011 MOL001978 itcm_i_3300 3301 poriferast-7-en-3beta-ol 18525-35-4 5283639 CHEMBL238597 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT08327 MOL006759 itcm_i_3301 3302 aster saponin e 14588326 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O 0 SMIT11496 MOL010445 itcm_i_3302 3303 seychellene 20085-93-2 519743 CC1CCC2(C(=C)C3CCC2(C1C3)C)C CC1CCC2(C(=C)C3CCC2(C1C3)C)C 0 SMIT07581 cf_7258 TCMID_I_19778 MOL005887 itcm_i_3303 3304 cordarine 15460049 C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@H]([C@H]([C@H](O5)C)OC)O)O CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)O)O 0 SMIT18777 TCMID_I_25108 itcm_i_3304 3305 calycosin-7-glucoside itcm_i_3305 3306 9-acetoxy-8,10-dehydrothymol 3-o-tiglate 10869933 CHEMBL1795991 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C 1 SMIT14119 TCMID_I_153 itcm_i_3306 3307 orientin-7-rhamnoside 29432-29-9 74977589 CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O 3 SMIT07433 MOL005709 itcm_i_3307 3308 datuarmeteline e CC[C@]12CCC([C@](C)(O)CCCC(C)(C)O)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12366 MOL011481 itcm_i_3308 3309 clematichinenoside ar 761425-93-8 11434888 CHEMBL457170 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H](C7(C)C)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O 0 SMIT03282 TCMID_I_30497 MOL000752 itcm_i_3309 3310 (6s,9r)-vomifoliol-9-o-Β-apiofuranosyl-(1''?')-o-Β-glucopyranoside 15747356 CHEMBL4538166 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)(C)C 0 SMIT18201 TCMID_I_22600 itcm_i_3310 3311 ioniceracetalides b C[C@@H]1O[C@H](C)[C@@H](C)O1 0 SMIT05249 MOL003116 itcm_i_3311 3312 fructose TCMID_I_7970 itcm_i_3312 3313 calceorioside b itcm_i_3313 3314 lokundjoside_qt 6869-51-8 441865 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O 0 SMIT05491 MOL003418 itcm_i_3314 3315 diosbulbin g 67567-15-1 329252 CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5 CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5 1 SMIT10877 MOL009793 itcm_i_3315 3316 arnebinol 87064-17-3 5281558 C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O CC1=CCC2=C(C=CC(=C2)OCC(=CCC1)C)O 1 SMIT09110 TCMID_I_1746 MOL007731 itcm_i_3316 3317 evodiaxinine CN5c1ccccc1Cc4ccn3c(=O)c2ccccc2nc3c45 4 SMIT15371 cf_5347 TCMID_I_7666 itcm_i_3317 3318 2-phenylpropenal 4432-63-7 10312 C=C(C=O)C1=CC=CC=C1 C=C(C=O)C1=CC=CC=C1 1 SMIT11577 MOL010547 itcm_i_3318 3319 mussaenosidicacid 21633105 CHEMBL3426657 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT16790 TCMID_I_15126 itcm_i_3319 3320 methyl stearolate 1120-32-7 534587 CCCCCCCCC#CCCCCCCCC(=O)OC CCCCCCCCC#CCCCCCCCC(=O)OC 0 SMIT10686 MOL009570 itcm_i_3320 3321 22318-10-1 22318-10-1 185481 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C 1 SMIT07912 MOL006263 itcm_i_3321 3322 2,3,5,8-tetramethyldecane 192823-15-7 545611 CCC(C)CCC(C)CC(C)C(C)C CCC(C)CCC(C)CC(C)C(C)C 0 SMIT13298 MOL012554 itcm_i_3322 3323 cis-.alpha.-farnesene 26560-14-5 5362889 CC(=CCC/C(=C/C/C=C(/C)\C=C)/C)C CC(=CCCC(=CCC=C(C)C=C)C)C 0 SMIT03424 MOL000930 itcm_i_3323 3324 methoxychelidonine 101601460 COC1=C2C(=CC3=CC(=C4C5=C(CNC4=C31)C6=C(C=C5)OCO6)O)OCO2 COC1=C2C(=CC3=CC(=C4C5=C(CNC4=C31)C6=C(C=C5)OCO6)O)OCO2 3 cf_478 TCMID_I_13873 MOL001469 itcm_i_3324 3325 pteryxin 13161-75-6 5281425 CHEMBL1884860 C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 SMIT13790 TCMID_I_18151 MOL013092 itcm_i_3325 3326 actein 18642-44-9 10032468 CHEMBL3391990 C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12857 TCMID_I_579 MOL012043 itcm_i_3326 3327 phytane 638-36-8 12523 CCC(C)CCCC(C)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT07268 TCMID_I_34781 MOL005521 itcm_i_3327 3328 oxa 15646-46-5 1712093 CCO/C=C/1\C(=O)OC(=N1)C2=CC=CC=C2 CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2 1 SMIT03302 MOL000776 itcm_i_3328 3329 Β-trans-ocimene 5281553 CHEMBL2228374 CC(=CC/C=C(\C)/C=C)C 0 SMIT16961 TCMID_I_15917 itcm_i_3329 3330 hispanolone 18676-07-8 5458747 CHEMBL2000054 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C 1 SMIT03852 TCMID_I_9558 MOL001426 itcm_i_3330 3331 beta-d-glucopyranoside, 2-((benzoyloxy)methyl)-4-hydroxyphenyl 16955-55-8 117440 CHEMBL464611 C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT03809 MOL001372 itcm_i_3331 3332 pseudolarifuroic acid 130825-79-5 14682641 C[C@H](CC1=CC(=CO1)C(=O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C CC(CC1=CC(=CO1)C(=O)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C 1 cf_5256 itcm_i_3332 3333 guiaflavine 10348774 CHEMBL505579 CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]6[C@H]3OCC=C7[C@@H]6C[C@H]8[C@@]5(CC[N+]8(C7)C)C9=CC=CC=C94)C1=C(CC2)C2=C(N1)C=CC=C2OC CCC1=C[N+]2=C(C=C1C3=CN4C5C6C3OCC=C7C6CC8C5(CC[N+]8(C7)C)C9=CC=CC=C94)C1=C(CC2)C2=C(N1)C=CC=C2OC 4 cf_4062 TCMID_I_9077 itcm_i_3333 3334 dehydronantenine 55898-15-2 151328 CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC 3 SMIT06168 MOL004207 itcm_i_3334 3335 cellobiase SMIT18730 TCMID_I_24928 itcm_i_3335 3336 py 152758-95-7 c1ccncc1 1 SMIT12478 MOL011602 itcm_i_3336 3337 crocetin TCMID_I_23021 MOL001406 itcm_i_3337 3338 Β-pinene 440967 CHEMBL3184774 CC1([C@H]2CCC(=C)[C@@H]1C2)C 0 SMIT17220 TCMID_I_17363 itcm_i_3338 3339 quinone 106-51-4 4650 CHEMBL8320 C1=CC(=O)C=CC1=O C1=CC(=O)C=CC1=O 0 SMIT05766 TCMID_I_18411 MOL003738 itcm_i_3339 3340 myristelaidic acid 50286-30-1 5312402 CCCC/C=C/CCCCCCCC(=O)O CCCCC=CCCCCCCCC(=O)O 0 SMIT12942 MOL012144 itcm_i_3340 3341 lepenine 111524-32-4 194909 CCN1CC2(CC[C@@H](C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)O)C CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)O)C 0 SMIT06617 cf_1095 TCMID_I_12662 MOL004758 itcm_i_3341 3342 9alpha-hydroxyfraxinellone-9-o-beta-d-glucoside_qt CC(=O)O[C@]67C([C@H]2CC5(CCOC(=O)Cc1cccc(c1)/C([O-])=[O+]/[O+]2C(=O)c3ccccc3)[C@@H](OC(=O)/C=C\c4ccccc4)CC[C@](C)(O)C56O)C7(C)C 3 SMIT07919 MOL006273 itcm_i_3342 3343 ketologanin_qt 152-91-0 11968402 CC1C2C(CC1=O)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT06959 MOL005160 itcm_i_3343 3344 korepimedoside a 106441-31-0 10327790 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)OC(=O)C 3 SMIT06362 TCMID_I_12268 MOL004438 itcm_i_3344 3345 hexyl isovalerate 10032-13-0 61455 CCCCCCOC(=O)CC(C)C CCCCCCOC(=O)CC(C)C 0 SMIT13190 MOL012438 itcm_i_3345 3346 daphnetin-8-methyl ether 485-90-5 5316302 CHEMBL2331585 COC1=C(C=CC2=C1OC(=O)C=C2)O 2 SMIT14898 TCMID_I_4647 itcm_i_3346 3347 calebin a 336784-82-8 637429 CHEMBL86075 COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)COC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT14552 TCMID_I_2960 itcm_i_3347 3348 3-o-beta-d-glucopyranosyl betulinic acid-28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside_qt O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@]1(C(=O)O)[C@@H]2[C@H](C(=C)C)CC1)C)C)C SMIT10582 MOL009455 itcm_i_3348 3349 Α-amyrin 638-95-9 73170 CHEMBL455357 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C 0 SMIT02716 MOL000028 itcm_i_3349 3350 20(r)-ginsenosiderh1 21599923 CHEMBL3594353 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C 0 SMIT15576 TCMID_I_8433 itcm_i_3350 3351 mimengoside,c C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT08259 TCMID_I_29438 MOL006687 itcm_i_3351 3352 indole-beta-carboxylic acid itcm_i_3352 3353 gypenoside xxx C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@H](CCC=C(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)CO)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO SMIT11053 TCMID_I_9141 MOL009974 itcm_i_3353 3354 6-tridecylsalicylic acid 20261-38-5 161306 CHEMBL476921 CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT12016 MOL011062 itcm_i_3354 3355 kuwanon b 62949-78-4 44258295 CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C 3 SMIT13426 TCMID_I_12377 MOL012691 itcm_i_3355 3356 methyl 3beta-hydroxyurs-12-en-28-oate 32208-45-0 470635 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC 0 SMIT09881 MOL008625 itcm_i_3356 3357 8-heptadecene 16369-12-3 5364555 CCCCCCCC/C=C/CCCCCCC CCCCCCCCC=CCCCCCCC 0 SMIT03964 TCMID_I_33283 MOL001572 itcm_i_3357 3358 (e)-pent-2-en-1-ol 1576-96-1 5364920 CC/C=C/CO CCC=CCO 0 SMIT09487 MOL008166 itcm_i_3358 3359 hydroquinone TCMID_I_9739 MOL000579 itcm_i_3359 3360 tuberostemospironine 142905-26-8 101449918 C[C@H]1[C@@H]([C@@]2(CCCCN3[C@H]2CCC3=O)OC1=O)O CC1C(C2(CCCCN3C2CCC3=O)OC1=O)O 0 SMIT00758 TCMID_I_22074 MOL009371 itcm_i_3360 3361 lindenenone 26379-19-1 46173904 CC1=COC2=C1C(=O)C3=C([C@H]4C[C@H]4[C@@]3(C2)C)C CC1=COC2=C1C(=O)C3=C(C4CC4C3(C2)C)C 1 cf_5323 TCMID_I_12861 itcm_i_3361 3362 eugenyl-Β-d-glucopyranoside(cirtrusinc) CC2C1(CC1)COCC23CC3 0 SMIT07865 MOL006210 itcm_i_3362 3363 2Α,3Β-dihydroxy-lup-20(29)-en-28-oic acid methyl ester 14059617 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)OC 0 SMIT13306 MOL012562 itcm_i_3363 3364 wanepimedoside_qt CO/C(C)=C\3C(=O)C[C@@H]4[C@@H]2CC/C1=C/C(=O)/C=C\[C@]1(C)[C@H]2CC[C@]34C 0 SMIT06305 MOL004377 itcm_i_3364 3365 n-acetylanonaire 6441254 C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C 0 SMIT18581 TCMID_I_24303 itcm_i_3365 3366 anacaridic acid d C1(=C(C(=CC=C1)CCCCCCC/C=C\C/C=C/CC=C)C(=O)O)O SMIT19088 TCMID_I_30595 MOL011053 itcm_i_3366 3367 picraquassioside c 169312-06-5 10077272 COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO 2 SMIT14005 TCMID_I_39566 MOL013345 itcm_i_3367 3368 guggulsterol-vi 61391-01-3 69232409 CC[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O 0 SMIT03491 MOL001009 itcm_i_3368 3369 malonic acid TCMID_I_31481 itcm_i_3369 3370 (2s)-naringenin 8-c-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside_qt 278614-43-0 O=C2c3c(O[C@H](c1ccc(O)cc1)C2)c(c(O)cc3O)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CO 2 SMIT13290 MOL012546 itcm_i_3370 3371 gypenoside lxxiii_qt 110261-96-6 [H][C@@]7(O[C@H]6[C@H](O)C[C@@]1(C)[C@@]([H])(CC[C@]5(C)[C@]1([H])CC[C@]4([H])[C@](C)(C(C)(CC/C=C(C)\C)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]45C)C6(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT11007 MOL009927 itcm_i_3371 3372 undec-5-en-2-one 40657-56-5 6365436 CCCCC/C=C/CCC(=O)C CCCCCC=CCCC(=O)C 0 SMIT13114 MOL012351 itcm_i_3372 3373 gitogenin 511-96-6 441887 CHEMBL1770687 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1 0 SMIT06405 TCMID_I_8456 MOL004487 itcm_i_3373 3374 achyranthoside d trimethyl ester_qt COC(=O)CO[C@@H](OC6C(O)C(O[C@H]5CCC1(C)[C@@H](CCC4(C)C1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)OC(C(=O)OC)C6O)C(O)C(=O)OC 0 SMIT13207 MOL012458 itcm_i_3374 3375 (3r,5s)-3,5-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane 21577371 CHEMBL2426108 COC1=CC(=CC(=C1O)OC)CC[C@H](C[C@H](CCC2=CC(=C(C=C2)O)OC)O)O 2 SMIT15109 TCMID_I_5905 itcm_i_3375 3376 3-o-caffeoylquinic acidethyl ester) C=CC(C)(O)CC/C=C(C)/C(=O)OCC(CO)O[C@@H](OC(=O)[C@]18CC[C@](C)(C)C[C@H]1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OCC(O)[C@H](O)C3O)C(O)[C@@H](O)C4O)[C@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)[C@H](O[C@@H]%12OC(C)[C@H](O[C@@H]%11OC[C@H]%10O[C@H]9[C@H](O)[C@H](O)COC9OC%10[C@H]%11O)[C@H](O)C%12O)[C@@H](C)O.CCOC(=O)C2(O)CC(O)C(O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2 1 cf_6421 itcm_i_3376 3377 n-tetra-triacontanoic acid 38232-04-1 94485 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT09234 TCMID_I_39199 MOL007877 itcm_i_3377 3378 (1r,4s)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ene 18383-34-1 20055133 C[C@]12CC[C@H](C1(C)C)C=C2 CC1(C2CCC1(C=C2)C)C 0 SMIT02902 MOL000262 itcm_i_3378 3379 4-hydroxy-3-methoxyphenolβ-d-glucopyranoside SMIT15878 TCMID_I_10431 itcm_i_3379 3380 [(3s)-3,7-dimethyloct-6-enyl] acetate 150-84-5 9017 CHEMBL1453648 CC(CCC=C(C)C)CCOC(=O)C CC(CCC=C(C)C)CCOC(=O)C 0 SMIT04685 MOL002455 itcm_i_3380 3381 gondoic acid 5561-99-9 5282768 CCCCCCCC/C=C\CCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT06851 MOL005030 itcm_i_3381 3382 Β-eudesmol 473-15-4 91457 CHEMBL88244 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O CC12CCCC(=C)C1CC(CC2)C(C)(C)O 0 SMIT00449 TCMID_I_7513 MOL001186 itcm_i_3382 3383 junipediol a 29-o-Β-d-glucopyranoside SMIT16134 TCMID_I_11960 itcm_i_3383 3384 (e)-3-(3',5'-dimethoxy-4'-hydroxybenzylidene)-2-indolinone 2437104 COC1=CC(=CC(=C1O)OC)/C=C/2\C3=CC=CC=C3NC2=O COC1=CC(=CC(=C1O)OC)C=C2C3=CC=CC=C3NC2=O 2 SMIT15148 TCMID_I_6234 itcm_i_3384 3385 guvacine 498-96-4 3532 CHEMBL76768 C1CNCC(=C1)C(=O)O C1CNCC(=C1)C(=O)O 0 SMIT07538 TCMID_I_9091 MOL005835 itcm_i_3385 3386 12,15-octadecadienoic acid, methyl ester 18287-25-7 5365571 CC/C=C/C/C=C/CCCCCCCCCCC(=O)OC CCC=CCC=CCCCCCCCCCCC(=O)OC 0 SMIT13823 MOL013131 itcm_i_3386 3387 insaconitine SMIT19268 TCMID_I_31307 itcm_i_3387 3388 chrysanthetriol 143086-40-2 46173955 CC(C)([C@@H]1CCC(=C)[C@H](CCC(=C)[C@H](C1)O)O)O CC(C)(C1CCC(=C)C(CCC(=C)C(C1)O)O)O 0 cf_5805 TCMID_I_3597 MOL008922 itcm_i_3388 3389 (3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r,5s)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 64997-52-0 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT02721 MOL000033 itcm_i_3389 3390 (3s,4as,4bs,8r,8as,10ar)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione C=Cc1c(CC)c(C=C)c(CC)c(C=C)c1CC 1 SMIT07216 MOL005464 itcm_i_3390 3391 n-acetyldopamine 217294 100526 CHEMBL137743 CC(=O)NCCC1=CC(=C(C=C1)O)O CC(=O)NCCC1=CC(=C(C=C1)O)O 1 SMIT12554 MOL011683 itcm_i_3391 3392 2,4,6-trichloro-3-methoxy-5-methylphenol 110605-31-7 617690 CHEMBL445293 CC1=C(C(=C(C(=C1Cl)OC)Cl)O)Cl CC1=C(C(=C(C(=C1Cl)OC)Cl)O)Cl 1 SMIT06091 MOL004121 itcm_i_3392 3393 serotonin 50-67-9 5202 CHEMBL39 C1=CC2=C(C=C1O)C(=CN2)CCN C1=CC2=C(C=C1O)C(=CN2)CCN 2 SMIT04553 TCMID_I_19745 MOL002279 itcm_i_3393 3394 1-oxo-4Β-acetoxyeudesma-2,1(13)-dien-12,8Β-olide 101642422 CC(=O)O[C@]1(C=CC(=O)[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C)C 0 SMIT17026 TCMID_I_16278 itcm_i_3394 3395 taurine (tau) itcm_i_3395 3396 adonifoline itcm_i_3396 3397 trans-pinocamphone (pinocamphone) 547-60-4 6430551 C[C@H]1[C@H]2C[C@H](C2(C)C)CC1=O CC1C2CC(C2(C)C)CC1=O 0 SMIT03689 MOL001240 itcm_i_3397 3398 lucyoside n 78407206 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C 0 cf_5125 TCMID_I_13057 itcm_i_3398 3399 7-methylcapillarisin 6601-62-3 188323 CHEMBL348436 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC 3 SMIT09378 TCMID_I_14206 MOL008044 itcm_i_3399 3400 3Α- hydroxy-t-cadinol 44566715 CHEMBL462895 CC1=C[C@H]2[C@@H](CC[C@]([C@H]2C[C@H]1O)(C)O)C(C)C 0 SMIT03555 MOL001077 itcm_i_3400 3401 dehydro-p-cymene 1195-32-0 62385 CC1=CC=C(C=C1)C(=C)C CC1=CC=C(C=C1)C(=C)C 1 SMIT03164 MOL000607 itcm_i_3401 3402 aristoloside_qt 17413-38-6 161218 CHEMBL604748 COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O 3 SMIT03293 MOL000763 itcm_i_3402 3403 macranthoin f O([C@@H]1[C@H](OC(=O)/C=C\C2=CC=C(O)C(=C2)O)[C@@H](O)C[C@@](O)(C1)C(=O)OC)C(=O)/C=C\C1=CC=C(O)C(=C1)O 2 SMIT09461 TCMID_I_13293 MOL008133 itcm_i_3403 3404 rhamnocitrin 20243-59-8 5318214 CHEMBL183745 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 SMIT02893 TCMID_I_18667 MOL000251 itcm_i_3404 3405 3-epitaraxerol COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09314 MOL007974 itcm_i_3405 3406 (z,e)-2,4-heptadienal 5910-85-0 6428554 CC/C=C/C=C\C=O CCC=CC=CC=O 0 SMIT11313 MOL010253 itcm_i_3406 3407 kihadalactone a 374817 CC(=O)OC1CC2[C@@](C3[C@@]1(C4=CCC(C4(CC3)C)C5=COC=C5)C)(C(CC(=O)OC2(C)C)OC(=O)C)C CC(=O)OC1CC2C(OC(=O)CC(C2(C3C1(C4=CCC(C4(CC3)C)C5=COC=C5)C)C)OC(=O)C)(C)C 1 SMIT04845 MOL002636 itcm_i_3407 3408 (10r)-hydroxyhexadeca-7z,11e,13z-trienoicacid SMIT15846 TCMID_I_10160 itcm_i_3408 3409 3',6'-o,o-diacetylsaikosaponin b2_qt COc5cc(c2[o+]c1cc(O)cc(O)c1cc2O[C@H]4O[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c5O 3 SMIT06486 MOL004596 itcm_i_3409 3410 1,2,3-tri-o-galloyl-Β-d-glucose 84415-91-8 5322038 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O 3 SMIT07221 MOL005469|MOL010708 itcm_i_3410 3411 zinc00394787 105-46-4 7758 CCC(C)OC(=O)C CCC(C)OC(=O)C 0 SMIT11194 MOL010123 itcm_i_3411 3412 kaikasaponini_qt O=C(O)C[C@H](/C2=C(O)/C(=C(O)\C=C/c1ccc(O)cc1)C(=O)[C@@H](O)C2=O)c3ccc(O)cc3 2 SMIT07626 MOL005938 itcm_i_3412 3413 5'-o-methyladenosine 20649-45-0 6480505 CHEMBL2113536 COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O 2 SMIT08694 TCMID_I_26002 MOL007215 itcm_i_3413 3414 scopoletin Β-d-xylopyranosyl-(1?)-Β-d-glucopyranoside SMIT17632 TCMID_I_19529 itcm_i_3414 3415 vulgarole 101416067 CC(=O)OC1C(C2CCC1(C2(C)C)C)O CC(=O)OC1C(C2CCC1(C2(C)C)C)O 0 SMIT07453 TCMID_I_22604 MOL005737 itcm_i_3415 3416 2-(acetoxymethyl)-3-(methoxycarbonyl)biphenylene 610255 CC(=O)OCC1=CC2=C(C=C1C(=O)OC)C3=CC=CC=C32 CC(=O)OCC1=CC2=C(C=C1C(=O)OC)C3=CC=CC=C32 2 SMIT04752 MOL002533 itcm_i_3416 3417 canavalmine 70862-15-6 125776 C(CCNCCCNCCCCN)CN C(CCNCCCNCCCCN)CN 0 SMIT11560 MOL010525 itcm_i_3417 3418 euphornin k 126372-50-7 CC(=O)OC3CC(=O)C(C)(C)/C=C\C(C)C(OC(C)=O)C2(OC(C)=O)CC(C)C(OC(=O)c1ccccc1)C2/C=C3/C 1 SMIT14054 MOL013403 itcm_i_3418 3419 dianoside e_qt C=C/C=C/C=C/C#CC#CC#CC 0 SMIT05572 MOL003513 itcm_i_3419 3420 5-[(1s,3as,4r,6as)-1-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]-2-methoxyphenol C[N@@]6C(=O)c2c(ccc1OCOc12)C5[C@@H](O)Cc4cc3OCOc3cc4C56 2 SMIT06904 MOL005097 itcm_i_3420 3421 2',4'-o-diacetyl-24-epi-7,8didehydrocimigenol-3-xyloside SMIT02455 TCMID_I_24285 itcm_i_3421 3422 3-butylidene-7-hydroxyphthalide 93236-67-0 5281559 CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT04402 TCMID_I_30694 MOL002098 itcm_i_3422 3423 gypenoside xlvii 94987-07-2 C/C(=C\CCC(C)(OC2OC(COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C)CO 0 SMIT11027 TCMID_I_31046 MOL009947 itcm_i_3423 3424 5-p-trans-coumaroylquinicacid 6441280 CHEMBL284243 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O 1 SMIT14784 TCMID_I_4183 itcm_i_3424 3425 kuwanon k 88524-66-7 5491771 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)CC=C(C)C)O 5 SMIT13433 TCMID_I_12384 MOL012699 itcm_i_3425 3426 cucurbitacin e 18444-66-1 5281319 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O 0 SMIT04678 TCMID_I_4319 MOL002444 itcm_i_3426 3427 1,2-propanediol,2-acetate 6214/1/3 110806 CC(CO)OC(=O)C CC(CO)OC(=O)C 0 SMIT05638 MOL003589 itcm_i_3427 3428 gensenoside- rd 52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT08315 MOL006747 itcm_i_3428 3429 ethyllaurate 106-33-2 7800 CHEMBL3187842 CCCCCCCCCCCC(=O)OCC CCCCCCCCCCCC(=O)OCC 0 SMIT15332 TCMID_I_7454 MOL000477 itcm_i_3429 3430 trans-limonene oxide 6909-30-4 449290 CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C CC(=C)C1CCC2(C(C1)O2)C 0 SMIT08961 TCMID_I_33092 MOL007550 itcm_i_3430 3431 65669-84-3 89786-84-5 182497 CHEMBL2385208 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT09368 MOL008031 itcm_i_3431 3432 (-)-gomisin l2 82425-44-3 5317807 C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@H]1C)OCO4)OC)OC)OC)O CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1C)OCO4)OC)OC)OC)O 2 SMIT10137 TCMID_I_25642 MOL008934 itcm_i_3432 3433 fuziline 80665-72-1 14163819 CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC 0 SMIT19191 TCMID_I_30991 itcm_i_3433 3434 wuweizisu c 61301-33-5 443027 CHEMBL437412 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3 2 SMIT10190 TCMID_I_32234 MOL008992 itcm_i_3434 3435 pipernonaline 9974595 CHEMBL450332 C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3 1 SMIT03954 TCMID_I_26859 MOL001560 itcm_i_3435 3436 9(r)-hode 10075-11-3 16061059 CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)O)O CCCCCC=CC=CC(CCCCCCCC(=O)O)O 0 SMIT04510 MOL002220 itcm_i_3436 3437 20-glucosylginsenosiderf 24721561 CHEMBL525935 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 SMIT15637 TCMID_I_8754 itcm_i_3437 3438 hirsutasidec C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09769 MOL008485 itcm_i_3438 3439 (5β,25s)-spirostan-3β,15α,23α-triol-3-o-d-glucopyranosyl-(1->2)-β-d-galactopyranoside C[C@H]8CO[C@@]7(O[C@H]6[C@H](O)[C@H]5[C@@H]4CC[C@@H]3C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]6[C@@H]7C)[C@@H](O)C8 0 cf_6134 itcm_i_3439 3440 benzaldoxime 932-90-1 5324611 CHEMBL135583 C1=CC=C(C=C1)/C=N/O C1=CC=C(C=C1)C=NO 1 SMIT09662 MOL008356 itcm_i_3440 3442 nonenone 26630 CCCCCC=CC(=O)C CCCCCC=CC(=O)C 0 SMIT06560 MOL004686 itcm_i_3442 3443 rubescensin d C=C1C(=O)[C@]24[C@H](O)[C@H]1CC[C@H]2[C@]35[C@@H](O)CCC(C)(C)[C@H]3C(=O)[C@]4(O)[C@@H]5O 0 cf_2087 TCMID_I_18961 itcm_i_3443 3444 (20s,22r)-spirost-25(27)-en-1β, 3β, 4β, 5β-tetraol-5-o-β-d-glucopyranoside C=C1CC[C@@]6(OC1)OC5CC4C3CC[C@@]27OC(C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C)OC(CO)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]7O 0 cf_6937 itcm_i_3444 3445 raddeanin c 128887-82-1 C=C5[C@@H]4CCC3[C@@]12CCC[C@](C)(C)C1[C@H](OC(C)=O)[C@](O)(OC2)C3([C@@H]4O)[C@@H]5OC(C)=O 0 SMIT03118 TCMID_I_18502 MOL000548 itcm_i_3445 3446 (2s,12br)-methyl 2-((e)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09767 MOL008482 itcm_i_3446 3447 isosafrole 120-58-1 637796 CHEMBL487603 C/C=C/C1=CC2=C(C=C1)OCO2 CC=CC1=CC2=C(C=C1)OCO2 1 SMIT08408 TCMID_I_11687 MOL006866 itcm_i_3447 3448 ginsenoyne c 139163-35-2 5317634 C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O 0 SMIT07127 cf_4657 TCMID_I_8449 MOL005353 itcm_i_3448 3449 16Β-methoxyalisol b monoacetate 115333-90-9 CO[C@H]1C[C@@]5(C)/C(=C1/[C@H](C)C[C@H](OC(C)=O)C2O[C@@]2(C)C)C[C@H](O)[C@H]4[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]45C 0 SMIT03365 MOL000849 itcm_i_3449 3450 malicacid 6915-15-7 525 CHEMBL1455497 C(C(C(=O)O)O)C(=O)O C(C(C(=O)O)O)C(=O)O 0 SMIT16414 TCMID_I_13412 itcm_i_3450 3451 villosolside 99933-30-9 127454 CC1C2CC(C(C2COC1=O)(C)OC3C(C(C(C(O3)CO)O)O)O)O CC1C2CC(C(C2COC1=O)(C)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT04050 TCMID_I_22465 MOL001674 itcm_i_3451 3452 2,6,8-trimethyl-decane 62108-26-3 545608 CCC(C)CC(C)CCCC(C)C CCC(C)CC(C)CCCC(C)C 0 SMIT05522 MOL003459 itcm_i_3452 3453 2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one O=C3[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)Oc2ccccc2N3O 1 SMIT04093 MOL001724 itcm_i_3453 3454 gibberellin a9 427-77-0 5281984 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O 0 SMIT07034 TCMID_I_8374 MOL005249 itcm_i_3454 3455 (4as,8as)-3,5,8a-trimethyl-4a,9-dihydro-4h-benzo[f]benzofuran 87605-93-4 643237 CC1=CC=C[C@]2([C@H]1CC3=C(C2)OC=C3C)C CC1=CC=CC2(C1CC3=C(C2)OC=C3C)C 1 SMIT03591 MOL001122 itcm_i_3455 3456 2-[(2r,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol 23811-08-7 10878761 CHEMBL505813 C[C@H]1CCC=C([C@]12CC[C@H](C2)C(C)(C)O)C CC1CCC=C(C12CCC(C2)C(C)(C)O)C 0 SMIT02739 MOL000058 itcm_i_3456 3457 beta-bazzanene 24493-43-4 12444487 CC1=CC[C@@](CC1)(C)[C@@]2(CCCC2=C)C CC1=CCC(CC1)(C)C2(CCCC2=C)C 0 SMIT12083 MOL011149 itcm_i_3457 3458 yadanzioside b_qt 95258-18-7 72952 CC1=C(C(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09406 MOL008078 itcm_i_3458 3459 calenduladiol 10070-48-1 461835 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C 0 SMIT12665 TCMID_I_28085 MOL011814 itcm_i_3459 3460 ethyl 3-(methylthio)propionate 13327-56-5 61592 CCOC(=O)CCSC CCOC(=O)CCSC 0 SMIT06918 MOL005116 itcm_i_3460 3461 methylprotogracillin 54522-53-1 171348 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 SMIT06459 MOL004562 itcm_i_3461 3462 ga77 131752128 CC12CCCC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O CC12CCCC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O 0 SMIT03798 TCMID_I_26377 MOL001360 itcm_i_3462 3463 (2s)-2,7,8-trimethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]chroman-6-ol 7616-22-0 14986 CHEMBL420898 CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT12771 MOL011941 itcm_i_3463 3464 canthin-6-one 479-43-6 97176 CHEMBL156897 C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3 C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3 4 SMIT07957 TCMID_I_3096 MOL006314 itcm_i_3464 3465 stephadione Cn4c(=O)c(=O)c5cc1OCOc1c6c3cc2OCOc2cc3cc4c56 3 SMIT17785 cf_2239 TCMID_I_20297 itcm_i_3465 3466 (?-secoisolariciresinol4-o-Β-d-glucopyranoside 45359589 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)O 2 SMIT17640 TCMID_I_19604 itcm_i_3466 3467 tbt 98-51-1 7390 CHEMBL1489547 CC1=CC=C(C=C1)C(C)(C)C CC1=CC=C(C=C1)C(C)(C)C 1 SMIT03589 MOL001119 itcm_i_3467 3468 cyclododecene 1501-82-2 637538 C1CCCCC/C=C\CCCC1 C1CCCCCC=CCCCC1 0 SMIT04431 TCMID_I_33402 MOL002129 itcm_i_3468 3469 c-profluorocurine 102369793 C/C=C/1\C[N+]2(CCC3C4=CC=CC=C4N5[C@@]3([C@@]2(C[C@@H]1C5CO)O)O)C CC=C1C[N+]2(CCC3C4=CC=CC=C4N5C3(C2(CC1C5CO)O)O)C 1 cf_4057 TCMID_I_4209 itcm_i_3469 3470 rubia akane ra-iv COc5ccc(C[C@H]4C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc1ccc(OC)c(c1)Oc2ccc(cc2)[C@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N4C)cc5 3 cf_4523 itcm_i_3470 3471 sophoranol n-oxide O=C1CCC[C@@H]2[C@H]3CCC[N@@+]4(O)CCC[C@@](O)(CN12)[C@@H]34 0 SMIT17760 cf_3639 TCMID_I_20081 MOL006648 itcm_i_3471 3472 ganoderic acid c2 103773-62-2 57396771 CHEMBL1922174 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O 0 SMIT12116 TCMID_I_27719 MOL011185 itcm_i_3472 3473 licarin a 23518-30-1 5281836 CHEMBL463526 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC 2 SMIT10408 TCMID_I_12743 MOL009248 itcm_i_3473 3474 (1s,2s,5s)-2-isopropyl-5-methyl-1-cyclohexanol 89-78-1 1254 CHEMBL256087 CC1CCC(C(C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT09457 MOL008129 itcm_i_3474 3475 2,4,5-trimethoxybenzaldehyde TCMID_I_33772 itcm_i_3475 3476 viridiflorine 551-57-5 6453144 C[C@@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O 0 SMIT08951 TCMID_I_22511 MOL007537 itcm_i_3476 3477 beta-d-ribofuranoside, xanthine-9 146-80-5 64959 CHEMBL402439 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O 2 SMIT08498 MOL006967 itcm_i_3477 3478 zinc00407077 24168-70-5 520098 CHEMBL94514 CCC(C)C1=NC=CN=C1OC CCC(C)C1=NC=CN=C1OC 1 SMIT10956 MOL009875 itcm_i_3478 3479 2-methylheptadecane 1560-89-0 15265 CCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCC(C)C 0 SMIT07264 MOL005517 itcm_i_3479 3480 28-o-b-d-glucopyranosylpomolic acide ester 76322845 CHEMBL2253394 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18636 TCMID_I_24508 itcm_i_3480 3481 vitamin e-alpha COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11338 MOL010279 itcm_i_3481 3482 kaempferol-3-arabofuranoside 5041-67-8 5318717 CHEMBL469440 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O 3 SMIT01057 TCMID_I_25574 MOL002377 itcm_i_3482 3483 polyporusterone g 141360-94-3 44449940 CHEMBL409505 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CC(=C)C(C)C)O CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O 0 SMIT17280 TCMID_I_17657 MOL000822 itcm_i_3483 3484 spiradine a 19741-46-9 441756 C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O CC12CCCC34C1C5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O 0 SMIT13656 TCMID_I_20159 MOL012940 itcm_i_3484 3485 phellavin 32507-67-8 5320517 CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 cf_3112 TCMID_I_17044 MOL002640 itcm_i_3485 3486 isovanillic acid 645-08-9 12575 CHEMBL88700 COC1=C(C=C(C=C1)C(=O)O)O COC1=C(C=C(C=C1)C(=O)O)O 1 SMIT04363 TCMID_I_32600 MOL002050 itcm_i_3486 3487 10-hydroxychelidonine CN6Cc2c1OCOc1cc(O)c2[C@@H]5[C@H](O)Cc4cc3OCOc3cc4[C@H]56 2 SMIT15818 cf_477 TCMID_I_9902 itcm_i_3487 3488 5,7-dihydrox-4'-methoxyisoflavone itcm_i_3488 3489 dipropyl phthalate 131-16-8 8559 CHEMBL1483029 CCCOC(=O)C1=CC=CC=C1C(=O)OCCC CCCOC(=O)C1=CC=CC=C1C(=O)OCCC 1 SMIT04240 MOL001892 itcm_i_3489 3490 4,5-di-o-caffeoylquinic acid methyl ester COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 SMIT05211 MOL003077 itcm_i_3490 3491 campesteryl ferulate 20972-07-0 15056832 CHEMBL3800431 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C 1 SMIT01220 cf_6639 TCMID_I_3041 MOL002669 itcm_i_3491 3492 alisol,f CC(=O)CC([C@H](C)C[C@@H](C)/C4=C/3C[C@H](O)[C@@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)[C@@](C)(C)O 0 SMIT03352 TCMID_I_28902 MOL000833 itcm_i_3492 3493 dehydroeffusal 137319-35-8 Cc1c(O)ccc3c1ccc2cc(O)cc(C=O)c23 3 SMIT09260 TCMID_I_26657 MOL007904 itcm_i_3493 3494 (?-tetrahydroberberine 522-97-4 443422 CHEMBL476501 COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC 2 SMIT17892 TCMID_I_21040 itcm_i_3494 3495 friedoolean-14-en-3-yl acetate 2189-80-2 94225 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT07965 MOL006322 itcm_i_3495 3496 (24s)-3Β,11Α,16Β,24-tetrahydroxycycloartane-3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucopyra-nosyl(1?)-Β-d-glucopyranosyl]-24-o-Β-d-glucopyranoside SMIT17901 TCMID_I_21071 itcm_i_3496 3497 jionoside a CC(C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@H]2O[C@@H]12 0 SMIT05744 MOL003714 itcm_i_3497 3498 quinquenoside v 85166488 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)C 0 SMIT17416 cf_4845 TCMID_I_18436 itcm_i_3498 3499 punicic acid 544-72-9 5281126 CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O CCCCC=CC=CC=CCCCCCCCC(=O)O 0 SMIT08666 TCMID_I_26234 MOL007181 itcm_i_3499 3500 notoginsenoside fc 88122-52-5 75412556 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C 0 SMIT08297 TCMID_I_15814 MOL006729 itcm_i_3500 3501 l-2-amino-3-(5-hydroxyindolyl)propionic acid 895096 439280 CHEMBL350221 C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N 2 SMIT04935 MOL002746 itcm_i_3501 3502 wln: e6e 629-03-8 12368 CHEMBL3559826 C(CCCBr)CCBr C(CCCBr)CCBr 0 SMIT10717 MOL009608 itcm_i_3502 3503 eupalitin 29536-41-2 5748611 COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC 3 SMIT09375 TCMID_I_7576 MOL008040 itcm_i_3503 3504 chebulagic acid 23094-71-5 442674 CHEMBL525240 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 4 SMIT02538 TCMID_I_3490 MOL013231 itcm_i_3504 3505 3,4-di-o-caffeoyl-5-o-(3-hydroxy-3-methyl)glutaroyl quinicacid 102404034 CC(CC(=O)O)(CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 2 SMIT15026 TCMID_I_5410 itcm_i_3505 3506 clerodendronin a SMIT02035 TCMID_I_24174 itcm_i_3506 3507 yemuoside ym7 CC%10CCC9(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]8(C)/C(=C\C[C@@H]7[C@@]6(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4C)[C@H]5O)C(C)(C)[C@@H]6CCC78C)[C@@H]9C%10 0 cf_5819 TCMID_I_22871 itcm_i_3507 3508 4,8,12-trimethyltridecanoic acid methyl ester 10339-74-9 560155 CC(C)CCCC(C)CCCC(C)CCC(=O)OC CC(C)CCCC(C)CCCC(C)CCC(=O)OC 0 SMIT12788 MOL011961 itcm_i_3508 3509 peroxysimulenoline 101936038 CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)OO CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)CC=CC(C)(C)OO 2 cf_3069 TCMID_I_16965 itcm_i_3509 3510 catechu-red SMIT01753 TCMID_I_23446 itcm_i_3510 3511 rehmapicrogenin 135447-39-1 15693864 CC1=C(C(CCC1O)(C)C)C(=O)O CC1=C(C(CCC1O)(C)C)C(=O)O 0 SMIT17429 TCMID_I_18585 itcm_i_3511 3512 qinghaosu v 82003-84-7 158023 C[C@@H]1CC[C@@H]2C3[C@H]1CC[C@@]([C@@H]3OC(=O)C2=C)(C)O CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O 0 SMIT08867 TCMID_I_31874 MOL007429 itcm_i_3512 3513 beta-selinene 17066-67-0 442393 CHEMBL2287242 CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C CC(=C)C1CCC2(CCCC(=C)C2C1)C 0 SMIT02723 TCMID_I_23559 MOL000035 itcm_i_3513 3514 isooctane 31921-36-5 10907 CHEMBL1797261 CC(C)CC(C)(C)C CC(C)CC(C)(C)C 0 SMIT03163 MOL000606 itcm_i_3514 3515 [(1r,4r,4ar,5s,7r,8s,8ar)-5-acetoxy-4a-(acetoxymethyl)-8-[(2s)-2-acetoxy-2-(5-oxo-2h-furan-3-yl)ethyl]-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] (e)-2-methylbut-2-enoate 122587-82-0 6442443 C/C=C(\C)/C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C)COC(=O)C 0 SMIT09130 MOL007753 itcm_i_3515 3516 lipodeoxyaconitine SMIT18642 TCMID_I_24525 itcm_i_3516 3517 3-cinnamoyl sumaresinolic acid CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@H](OC(=O)/C=C\c1ccccc1)C(C)(C)C2C(O)CC34C)[C@H]5C6 1 SMIT12994 MOL012202 itcm_i_3517 3518 (2r,3s,4s,5r,6s)-2-methylol-6-(2-phenylethoxy)tetrahydropyran-3,4,5-triol 11076951 C1=CC=C(C=C1)CCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT08240 MOL006664 itcm_i_3518 3519 p-menth-4-en-1,2-diol CC(C)/C1=C/C[C@](C)(O)[C@H](O)C1 0 SMIT03738 TCMID_I_29478 MOL001293 itcm_i_3519 3520 2-ethyl-5-methylfuran 1703-52-2 74346 CCC1=CC=C(O1)C CCC1=CC=C(O1)C 1 SMIT04049 MOL001673 itcm_i_3520 3521 geraniol formate 105-86-2 5282109 CHEMBL3182514 CC(=CCC/C(=C/COC=O)/C)C CC(=CCCC(=CCOC=O)C)C 0 SMIT10586 MOL009461 itcm_i_3521 3522 ethyl margarate 14010-23-2 26397 CCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT03898 MOL001493 itcm_i_3522 3523 glucodichotomine b 11154764 C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(CO)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O 3 SMIT15607 TCMID_I_8593 itcm_i_3523 3524 platycoside g1 849758-42-5 70698289 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT07741 TCMID_I_26261 MOL006062 itcm_i_3524 3525 buergerinin e 102153621 CO[C@H]1[C@@H]2CCO[C@H]3[C@@H]2[C@@]([C@@H]1O)(CO3)O COC1C2CCOC3C2C(C1O)(CO3)O 0 SMIT14514 TCMID_I_2706 itcm_i_3525 3526 3-tridecyne 60186-78-9 143685 CCCCCCCCCC#CCC CCCCCCCCCC#CCC 0 SMIT11723 MOL010721 itcm_i_3526 3527 phenyethyl 3-methylcaffeate 5284444 CHEMBL442022 COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O 2 SMIT12799 MOL011978 itcm_i_3527 3528 2,5,7-trihydroxy-6,8-dimethyl-3-(3',4'-methylenedioxybenzyl)-chroman-4-one 129716134 CC1=C(C(=C2C(=C1O)C(=O)C(C(O2)O)CC3=C4C=C(C=C3)OCO4)C)O 2 cf_4108 itcm_i_3528 3529 ellagic acid C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O 4 SMIT02635 TCMID_I_6756 MOL001002 itcm_i_3529 3530 .beta.-d-glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-4-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]- 94492-22-5 5315929 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT10074 MOL008858 itcm_i_3530 3531 hentriacontan 630-04-6 12410 CHEMBL257490 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT05399 MOL003304 itcm_i_3531 3532 sanguiin h10 131752591 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C5=C4C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C8C6OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C5=C4C(=O)OC6C(COC(=O)C7=CC(=C(C(=C75)O)O)O)OC(C8C6OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 8 cf_2035 itcm_i_3532 3533 3-o-(cis-p-coumaroyl)-alphitolic acid 5316118 CC(=C)C1CCC2(C1C3(CCC4[C@]5(CC(C(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C(=O)O 1 cf_1784 itcm_i_3533 3534 erythrocentaurin 50276-98-7 191120 CHEMBL3397161 C1COC(=O)C2=CC=CC(=C21)C=O C1COC(=O)C2=CC=CC(=C21)C=O 1 SMIT09299 TCMID_I_7335 MOL007958 itcm_i_3534 3535 trichilin a 77182-69-5 5462417 CC[C@@H](C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C 1 SMIT11659 TCMID_I_21537 MOL010646 itcm_i_3535 3536 phenethyl acetate 103-45-7 7654 CHEMBL3184025 CC(=O)OCCC1=CC=CC=C1 CC(=O)OCCC1=CC=CC=C1 1 SMIT12330 MOL011428 itcm_i_3536 3537 (+)-1,5-epoxy-nor-ketoguaia-11-ene 5317152 CC1CCC23C1(O2)CC(CCC3=O)C(=C)C 0 cf_1298 TCMID_I_7178 MOL002450 itcm_i_3537 3538 zinc03996196 16499-02-8 6992053 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 SMIT03950 MOL001555 itcm_i_3538 3539 3-o-β-d-galactopyranosyl(1->2)-[β-d-xylopyranosyl(1->3)]-β-d-6-o-methylglucoronopyranosyl-quillaic acid COC(=O)[C@H]8O[C@@H](O[C@H]5CC[C@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C(=O)O)[C@H](O)C[C@@]2(C)[C@]3(C)CC[C@H]4[C@]5(C)C=O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H]8O 0 cf_3353 itcm_i_3539 3540 3,6-dimethylphenanthrene 1576-67-6 15304 CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C 3 SMIT09068 MOL007686 itcm_i_3540 3541 rehmaglutin b 14413769 C1[C@@H]2[C@@H]3[C@@H](OC[C@@]3([C@@H]([C@H]2O)Cl)O)O[C@@H]1O C1C2C3C(OCC3(C(C2O)Cl)O)OC1O 0 SMIT05751 TCMID_I_18575 MOL003721 itcm_i_3541 3542 isopentenyaldenosine 40532341 CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C 2 SMIT04839 MOL002628 itcm_i_3542 3543 coumurrayin 17245-25-9 176911 CHEMBL3235998 CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C 2 SMIT13794 TCMID_I_4193 MOL013097 itcm_i_3543 3544 n-demethylthalistyline 28872-28-8 5282817 CCCCC/C=C\C=C\C=C/CCCCCCC(=O)O CCCCCC=CC=CC=CCCCCCCC(=O)O 0 SMIT10047 TCMID_I_5099 MOL008825 itcm_i_3544 3545 wilfornine 112899-84-0 188698 CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=N6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=N6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT05371 cf_7108 TCMID_I_22669 MOL003268 itcm_i_3545 3546 tangshenoside iv 129277-40-3 102056192 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CC3=C(C(=C(C=C3/C=C/COC(=O)C[C@H](CC(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCC3=C(C(=C(C=C3C=CCOC(=O)CC(CC(=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 2 SMIT09686 TCMID_I_20659 MOL008383 itcm_i_3546 3547 4-epi-curcumenol 350602-21-0 11128245 CHEMBL2386509 C[C@@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O 0 SMIT06265 TCMID_I_26324 MOL004326 itcm_i_3547 3548 flavenol glycoside SMIT02001 TCMID_I_24078 itcm_i_3548 3549 ent-(16s)-atisan-13,17-oxide 6325926 C[C@@]12CCCC(C1CC[C@@]34[C@@H]2C[C@H]5[C@@H](C3)COC5C4)(C)C 0 cf_6083 TCMID_I_1963 MOL009579 itcm_i_3549 3550 dauricine (8ci) 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT04296 MOL001965 itcm_i_3550 3551 licoricesaponin f3 73795903 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O 0 SMIT16290 TCMID_I_12782 itcm_i_3551 3553 7,8-didehydro-27-deoxyactein 214146-75-5 72941763 C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT01066 cf_5029 TCMID_I_5465 MOL012020 itcm_i_3553 3554 diosmetin7-neohesperidoside 28543-47-7 COc4cc(c3cc(=O)c2c(O)cc(O[C@@H]1O[C@H](CO)CC[C@H]1O)cc2o3)ccc4O 3 SMIT09985 MOL008755 itcm_i_3554 3555 (5s)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one 126617-61-6 6442485 C1[C@@H](/C(=C\C(=O)OC2=C1C=CC(=C2)O)/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C(C(=CC(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT04981 MOL002798 itcm_i_3555 3556 22bata-hydroxy-3-oxo-olean-12-en-29-oic acid CCC[C@@]45CCC3(C)/C(=C\CC2[C@@]1(C)CCC(=O)C(C)(CC)C1CC[C@]23C)C4C[C@](C)(C(=O)O)C[C@H]5O 0 cf_7020 TCMID_I_27120 itcm_i_3556 3557 3β-[(o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C[C@@H]%11O[C@@H](O[C@H]%10[C@H](O)[C@H](O)[C@H](OC[C@@H]9O[C@@H](OC(=O)[C@]18CCC(C)(C)C[C@H]1/C7=C/C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]4O)C(C)(C)[C@@H]5CC[C@@]6(C)[C@]7(C)CC8)[C@@H](O)[C@@H](O)[C@@H]9O)O[C@H]%10CO)[C@H](O)[C@@H](O)[C@H]%11O 0 cf_5315 itcm_i_3557 3558 n-(2-hydroxyethyl)octanamide 1903684 559169 CCCCCCCC(=O)NCCO CCCCCCCC(=O)NCCO 0 SMIT09648 MOL008341 itcm_i_3558 3559 liriodendrin_qt 96038-87-8 73636 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT09276 MOL007928|MOL009057 itcm_i_3559 3560 inermine 2035-15-6 91510 CHEMBL334918 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 2 SMIT03890 MOL001484 itcm_i_3560 3561 8-methoxy-9-hydroxythymol CO[C@@](C)(CO)c1ccc(C)cc1O 1 SMIT00416 cf_4406 TCMID_I_13962 MOL000586 itcm_i_3561 3562 11-oxomogroside Ⅱe_qt CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11144 MOL010073 itcm_i_3562 3563 (e)-hordenine-[6-o-(4-hydroxycinnamoyl)-Β-d-glucopyranosyl]-(1?)-Α-l-rhamnopyranoside 130748-25-3 CC4OC(Oc1ccc(CCN(C)C)cc1)C(O)C(OC3OC(COC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C3O)C4O 2 SMIT08974 MOL007564 itcm_i_3563 3564 asernestioside b_qt 123914-39-6 CC(=O)O[C@H]7[C@H](O)CO[C@@H](O[C@@H]6CC[C@]15C[C@]14CC[C@]3(C)[C@@H]([C@@]2(C)CCC([C@@](C)(C)O)O2)[C@H](O)C[C@@]3(C)[C@H]4C[C@@H](O)C5[C@@]6(C)C)[C@@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O 0 SMIT03034 MOL000428 itcm_i_3564 3565 3-feruoyl-5-caffeoyl-quinic,acid CC(C)C1[C@@H](C)[C@@H]1C[C@@H](C)C4CCC5C3C/C=C\2C(=O)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@@]45C 0 SMIT08010 TCMID_I_30069 MOL006372 itcm_i_3565 3566 24-methylenecyloartanone 118987248 CC(C)C(=C)CCC(C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C 0 SMIT01101 TCMID_I_14347 MOL005720 itcm_i_3566 3567 jerva acid 99-32-1 7431 C1=C(OC(=CC1=O)C(=O)O)C(=O)O C1=C(OC(=CC1=O)C(=O)O)C(=O)O 1 SMIT03888 MOL001480 itcm_i_3567 3568 threo-dihydroxydehydrodiconiferyl alcohol 5317204 COC1=CC(=CC2=C1OC([C@H]2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O 2 cf_2169 TCMID_I_5802 MOL009032 itcm_i_3568 3569 dihydroisotanshinone?20958-18-3 89406 CC1COC2=C1C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C CC1COC2=C1C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C 2 SMIT08602 MOL007099 itcm_i_3569 3570 periplocin 13137-64-9 14463159 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT07411 TCMID_I_16930 MOL005687 itcm_i_3570 3571 cordycedipeptide a 102212195 CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1)CC(=O)N 0 SMIT14751 TCMID_I_4046 itcm_i_3571 3572 methyl icosanoate 1120-28-1 14259 CCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT05921 MOL003920 itcm_i_3572 3573 anacardicacid d SMIT14276 TCMID_I_1130 itcm_i_3573 3574 (5r,6s)-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-3h-pyran 11388341 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O 0 SMIT05284 MOL003158 itcm_i_3574 3575 santalin 2009112 246331 CHEMBL1995638 COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)CCCC3)O COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)CCCC3)O 1 SMIT08999 MOL007594 itcm_i_3575 3576 threitol 2418-52-2 169019 C([C@H]([C@@H](CO)O)O)O C(C(C(CO)O)O)O 0 SMIT05390 MOL003294 itcm_i_3576 3577 7一o一α-l一ramnopyranosyl一kaempferol C[C@H]6C5/C3=C/CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@]24C[C@@]34CCC5(C(=O)O)CCC6(C)C 0 SMIT12359 MOL011473 itcm_i_3577 3578 cornusiin b 16131156 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C6=C7C(=C5)C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C6=C7C(=C5)C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O 8 SMIT07253 cf_4938 TCMID_I_4064 MOL005505 itcm_i_3578 3579 benethamine 3647-71-0 65055 CHEMBL1618762 C1=CC=C(C=C1)CCNCC2=CC=CC=C2 C1=CC=C(C=C1)CCNCC2=CC=CC=C2 2 SMIT12505 MOL011634 itcm_i_3579 3580 3-o-Β-d-glucopyranosyl-Α-spinalsterol CC[C@@H](/C=C/[C@@H](C)C5CCC4/C3=C/CC2C[C@@H](OC1OC(CO)C(O)C(O)C1O)CCC2(C)C3CCC45C)C(C)C 0 SMIT13216 MOL012467 itcm_i_3580 3581 (+)-catechin-5-o-Β-d-glucopyranoside O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC1=CC(=CC2=C1C[C@H](O)[C@H](O2)C1=CC(=C(O)C=C1)O)O)CO SMIT10243 MOL009060 itcm_i_3581 3582 danchensu SMIT01713 TCMID_I_23350 itcm_i_3582 3583 3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid 23727652 COC(=O)C(=C)OC1=C(C=CC(=C1)C(=O)O)O 1 SMIT11483 MOL010432 itcm_i_3583 3584 methyl dehydro-15-hydroxy-abietan-18-oate 11573479 C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)OC 1 SMIT12960 TCMID_I_14278 MOL012165 itcm_i_3584 3585 lacinilene-c-7-methyl ether 56362-72-2 108125 CHEMBL2206801 CC1=CC2=C(C=C1OC)[C@@](C(=O)C=C2C(C)C)(C)O CC1=CC2=C(C=C1OC)C(C(=O)C=C2C(C)C)(C)O 1 SMIT19295 TCMID_I_31410 MOL010468 itcm_i_3585 3586 betonicine 515-25-3 164642 C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C C[N+]1(CC(CC1C(=O)[O-])O)C 0 SMIT13849 TCMID_I_2325 MOL013157 itcm_i_3586 3587 sphingomyelin 85187-10-6 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O 0 SMIT09567 TCMID_I_20139 MOL008253|MOL012938 itcm_i_3587 3588 菟丝子甙 SMIT18666 TCMID_I_24623 itcm_i_3588 3589 arjunic acid 31298-06-3 15385516 CHEMBL515705 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C 0 SMIT09287 TCMID_I_27144 MOL007944 itcm_i_3589 3590 2-(chloromethyl)-7-methyl-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one 147511-59-9 [H][C@]16C[C@@H](O)CC[C@]1(C)[C@@]5([H])C[C@]2([H])[C@@]([H])(CC[C@@]4([H])[C@]2([H])CN3C[C@@H](C)CC[C@]3([H])[C@@]4(C)O)[C@]5([H])C[C@@H]6O 0 SMIT10705 MOL009595 itcm_i_3590 3591 3-furylmethanol 4412-91-3 20449 CHEMBL440914 C1=COC=C1CO C1=COC=C1CO 1 SMIT09215 MOL007856 itcm_i_3591 3592 12-deacetylganoderic acid h 76537133 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12068 cf_3809 TCMID_I_4742 MOL011133 itcm_i_3592 3593 ursonic acid 6246-46-4 9890209 CHEMBL487887 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O 0 SMIT18519 TCMID_I_24083 itcm_i_3593 3594 1-[(2s)-2-piperidyl]acetone 10313185 CC(=O)C[C@@H]1CCCCN1 0 SMIT04386 MOL002077 itcm_i_3594 3595 1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4z-pentadienyl] pyrrolidine 643727 C1CCN(C1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3 1 SMIT17045 TCMID_I_16377 itcm_i_3595 3596 cornutaside c_qt C1[C@@](CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC=C3[C@@H]12)C)O)(C)C)C)C)C(=O)O)(C)CO SMIT08715 MOL007240 itcm_i_3596 3597 crysophanol 481-74-3 10208 CHEMBL41092 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT04098 MOL001729 itcm_i_3597 3598 apigenin-6-xyloside-8-glucoside 35927-38-9 13644663 C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 SMIT09795 MOL008513 itcm_i_3598 3599 2,5-dibutylfuran 72636-53-4 586437 CCCCC1=CC=C(O1)CCCC CCCCC1=CC=C(O1)CCCC 1 SMIT04747 MOL002528 itcm_i_3599 3600 1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol 10038556 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O 2 SMIT09254 MOL007898 itcm_i_3600 3601 1,4-epoxy-16-hydroxyheneicos-1,3,12,14,18-pentaene 78384888 CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O CCC=CCC(C=CC=CCCCCCCCC1=CC=CO1)O 1 SMIT06012 TCMID_I_7116 MOL004027 itcm_i_3601 3602 rhamnocitrin 3-rhamnoside 57525-01-6 44259556 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O 3 SMIT10459 MOL009310 itcm_i_3602 3603 betea-cubebene 13744-15-5 93081 C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C CC1CCC(C2C13C2C(=C)CC3)C(C)C 0 SMIT04423 MOL002120 itcm_i_3603 3604 stigmast-4-en-3-one 1058-61-3 5484202 CHEMBL66926 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C 0 SMIT03912 TCMID_I_29355 MOL001507 itcm_i_3604 3605 6-hydroxykaempferol-3-o-beta-d-rutoside-6-o-beta-d-glucoside O=CC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]5OC(COc4c(c1ccc(O)cc1)oc3cc(O)c(O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT04941 MOL002752 itcm_i_3605 3606 2,5-dimethylpiazine 123-32-0 31252 CHEMBL94709 CC1=CN=C(C=N1)C CC1=CN=C(C=N1)C 1 SMIT09241 MOL007884 itcm_i_3606 3607 (2r)-eriodictyol-7,4'-di-o-Β-d-glucopyranoside 11621423 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 SMIT15297 TCMID_I_7279 itcm_i_3607 3608 dictamnoside,i CC(C)[C@]15OC1[C@H](O)/C2=C(C(=O)C[C@H]3/C4=C(CC[C@@]23C)/C(=O)OC4)\[C@@H]5O 0 SMIT07899 TCMID_I_29012 MOL006250 itcm_i_3608 3609 cannabinol 521-35-7 2543 CHEMBL74415 CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O 2 SMIT06849 TCMID_I_3082 MOL005028 itcm_i_3609 3610 dichotomine,b C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09079 TCMID_I_28490 MOL007699 itcm_i_3610 3611 tml 75-74-1 6394 C[Pb](C)(C)C C[Pb](C)(C)C 0 SMIT04454 MOL002156 itcm_i_3611 3612 flavonoid glycoside SMIT01665 TCMID_I_23060 itcm_i_3612 3613 spiraein 20229-56-5 5320844 CHEMBL402947 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT06885 MOL005071 itcm_i_3613 3614 trideca-2Β-d-glucopyranosyl-1,13-dihydroxy-3(e),11(e)-dien-5,7,9-triyne SMIT17982 TCMID_I_21592 itcm_i_3614 3615 bata-caryophyllene 10579-93-8 20831623 C/C/1=C\CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C 0 SMIT19130 TCMID_I_30750 itcm_i_3615 3616 (7s)-7-methyl-6,7-dihydro-5h-cyclopenta[b]pyrazine 23747-48-0 32065 CHEMBL3188160 CC1CCC2=NC=CN=C12 CC1CCC2=NC=CN=C12 1 SMIT11612 MOL010591 itcm_i_3616 3617 neopentanol 75-84-3 6404 CHEMBL458630 CC(C)(C)CO CC(C)(C)CO 0 SMIT09961 MOL008726 itcm_i_3617 3618 ginsenoyne b 139035-29-3 5317633 C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl 0 SMIT07126 cf_4656 TCMID_I_8448 MOL005352 itcm_i_3618 3619 9,10-dimethoxypterocarpan-3-o-Β-d-glucoside 94367-42-7 74977390 COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC 2 SMIT02993 MOL000379 itcm_i_3619 3620 pruvuloside a C[C@@H]7CC[C@]6(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@]45C)[C@@H]6[C@]7(C)O 0 SMIT17350 cf_5525 TCMID_I_17992 itcm_i_3620 3621 agrimonic acid b O=C(O)c1cc(O)c(O)c(O)c1Oc9cc(C(=O)O[C@H]7O[C@@H]4COC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c(O)cc3C(=O)O[C@H]4[C@@H]8OC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]78)cc(O)c9O 6 cf_3388 itcm_i_3621 3622 nerylacetate 16409-44-2 7780 CC(=CCCC(=CCOC(=O)C)C)C CC(=CCCC(=CCOC(=O)C)C)C 0 SMIT02794 TCMID_I_23688 MOL000128 itcm_i_3622 3623 apigenin-6-c-arabinosyl-8-c-galactoside CCC5O[C@H](c3c(O)c(C1OCC(O)C(O)C1O)c(O)c4c(=O)cc(c2ccc(O)cc2)oc34)C(O)C(O)C5O 3 SMIT13844 MOL013152 itcm_i_3623 3624 (1r)-()-nopinone 77982-63-9 157139 CC1([C@@H]2CCC(=O)[C@H]1C2)C CC1(C2CCC(=O)C1C2)C 0 SMIT03695 MOL001246 itcm_i_3624 3625 royleanone 6812-87-9 442084 CHEMBL1813341 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2)(C)C)C)O 0 cf_5703 TCMID_I_18956 itcm_i_3625 3626 aspafilioside a_qt 72947-73-0 153502 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1 0 SMIT05901 MOL003899 itcm_i_3626 3627 1,2-cyclohexanediol,1-methyl-4-(1-methylethyl) 32362-97-3 122547 CCCCCC1CCCCC1=O CCCCCC1CCCCC1=O 0 SMIT13943 MOL013265 itcm_i_3627 3628 (2r,6r,10r)-6,10,14-trimethylpentadecan-2-ol 11032943 C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)O CC(C)CCCC(C)CCCC(C)CCCC(C)O 0 SMIT04937 MOL002748 itcm_i_3628 3629 3-o-beta-d-glucopyranosyl-5,9,4`-trihydroxy-8-methoxy-flavone SMIT18926 TCMID_I_25672 itcm_i_3629 3630 padmatin 12313901 COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC(=C(C=C3)O)O)O 2 cf_6449 itcm_i_3630 3631 anemarsaponin g 102586054 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 SMIT06408 cf_6118 TCMID_I_1177 MOL004490 itcm_i_3631 3632 methyl 3,4-dimethoxy-5-(2,3,4-trimethoxy-6-methoxycarbonylphenoxy)-2-(2,3,4-trimethoxy-6-methoxycarbonylphenyl)benzoate 59252-29-8 COC(=O)c1cc(OC)c(OC)c(OC)c1Oc3cc(C(=O)OC)c(c2c(C(=O)OC)cc(OC)c(OC)c2OC)c(OC)c3OC 3 SMIT10300 MOL009126 itcm_i_3632 3633 2-octynal 1846-68-0 74610 CHEMBL4064400 CCCCCC#CC=O CCCCCC#CC=O 0 SMIT09916 MOL008674 itcm_i_3633 3634 ga120 25245018 C[C@]12CC=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O CC12CC=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)[O-])OC2=O 0 SMIT03779 TCMID_I_26395 MOL001340 itcm_i_3634 3635 3-methoxy-4-hydroxybenzoic acid TCMID_I_39001 itcm_i_3635 3636 l-lysin 56-87-1 5962 CHEMBL8085 C(CCN)C[C@@H](C(=O)O)N C(CCN)CC(C(=O)O)N 0 SMIT02736 MOL000055 itcm_i_3636 3637 bicyclo[2,2,2]oct-5-en-2-ol 55320-40-6 138810 C1CC2C=CC1CC2O C1CC2C=CC1CC2O 0 SMIT14467 TCMID_I_2356 itcm_i_3637 3638 euphohelin d 100288-19-5 101817065 C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C(C(=O)[C@H](O2)[C@@H](C3=O)C)(C)C)OC(=O)C)OC(=O)C)C CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(=O)C(O2)C(C3=O)C)(C)C)OC(=O)C)OC(=O)C)C 1 SMIT14044 MOL013393 itcm_i_3638 3639 24-epi-acerinol C[C@@H](O)C1O[C@@]27O[C@@H]1CC(C)[C@@H]2C6(C)CC/C4=C(CC[C@@H]3C(C)(C)[C@@H]5CCC3(C4)O5)\C6(C)C7O 0 SMIT12817 MOL011999 itcm_i_3639 3640 epigenin-7, 4'dimethylethers SMIT18527 TCMID_I_24119 itcm_i_3640 3641 (e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxy-3-[3-methyl-2-butenyl) phenyl]-2-propen-1-one 5316802 CHEMBL1644933 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C 2 SMIT18995 TCMID_I_25888 itcm_i_3641 3642 eupatolitin 29536-44-5 5317291 COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC 3 SMIT09376 TCMID_I_7587 MOL008041 itcm_i_3642 3643 deoxyisoartemisinin b 84237-06-9 [H][C@@]13CC[C@@H](C)[C@]2([H])CC/C(C)=C\[C@@]12OC(=O)C3=C 0 SMIT08871 MOL007433 itcm_i_3643 3644 noscapine 128-62-1 275196 CHEMBL364713 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 SMIT10475 MOL009330 itcm_i_3644 3645 commelinin 60800-56-8 100916163 C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O 4 SMIT02039 TCMID_I_24189 itcm_i_3645 3646 uncarinicacid c 44583694 CHEMBL446274 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O 1 SMIT18125 TCMID_I_22194 itcm_i_3646 3647 hirsutasidea CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09759 MOL008472 itcm_i_3647 3648 isomatsutakeol 18409-17-1 5318599 CHEMBL2228465 CCCCC/C=C/CO CCCCCC=CCO 0 SMIT11949 TCMID_I_11529 MOL010990 itcm_i_3648 3649 12-o-acetylphorbla-13-decanoate CCCCCCCCC[C+]14(C)O[C@@H](OC(C)=O)[C@]5(O1)[C@H]([C@H]3/C=C(CO)\C[C@]2(O)C(=O)/C(C)=C\[C@H]2[C@@H]34)C5(C)C 0 SMIT14159 cf_250 TCMID_I_482 itcm_i_3649 3650 9-hydroxy-4-[(7-methoxy-2-oxochromen-8-yl)methyl]furo[3,2-g]chromen-7-one 265096-90-0 O=c4c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc5cc(O)c(O[C@@H]3OC(CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c45 3 SMIT05644 MOL003598 itcm_i_3650 3651 momordin ic itcm_i_3651 3652 panacon 6325774 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C[C@H](C4C3(CCC4C5(CCCC(O5)(C)C)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_4679 TCMID_I_16571 itcm_i_3652 3653 2,5-dimethylfuran 625-86-5 12266 CHEMBL1416448 CC1=CC=C(O1)C CC1=CC=C(O1)C 1 SMIT09735 MOL008443 itcm_i_3653 3654 1Α,3Β,19Α,23-tetrahydroxyurs-12-ene-28-oicacid-28-o-Β-d-xylopyranoside C[C@@H]5CC[C@@]46CC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)(C[C@H](C)C3(C)CCC2[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]2(C)[C@@H]3C/C=C/C4[C@]5(C)O)C6 0 SMIT12566 MOL011697 itcm_i_3654 3655 7-oxydihydrokarounidiol 143183-47-5 122881 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C(=O)C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO CC1(C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C 0 SMIT13131 MOL012371 itcm_i_3655 3656 safflow-yellow-a O=C(/C=C\c1ccc(O)cc1)\C3=C(O)\[C@](O)(O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)\C5=C(C3=O)\[C@H]4OC(CO)[C@H](O)[C@H](O)[C@@H]4[OH+]5 1 SMIT04925 MOL002735 itcm_i_3656 3657 macrostemonoside j 101669618 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_5652 TCMID_I_13326 itcm_i_3657 3658 ethyl methoxycinnamate 24393-56-4 5281783 CHEMBL95956 CCOC(=O)/C=C/C1=CC=C(C=C1)OC CCOC(=O)C=CC1=CC=C(C=C1)OC 1 SMIT04374 MOL002062 itcm_i_3658 3659 Α-cedrene 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT00809 TCMID_I_3350 MOL011445 itcm_i_3659 3660 salvianolic acid g 142998-47-8 11683160 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)O 2 SMIT00974 cf_1882 TCMID_I_19192 MOL007141 itcm_i_3660 3661 (±)-galgravin 528-63-2 101749 CHEMBL418309 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT15441 TCMID_I_8092 itcm_i_3661 3662 tuberostemonine j CC[C@@H]2[C@@H]4CCCCN5[C@H]([C@@H]1C[C@H](C)C(=O)O1)C[C@@H]([C@@H]3[C@H](C)C(=O)O[C@@H]23)[C@H]45 0 SMIT18101 cf_679 TCMID_I_22071 MOL009366 itcm_i_3662 3663 amyltoluene 74296-34-7 CCCCCCc1ccccc1 1 SMIT12344 MOL011447 itcm_i_3663 3664 siraitic acid b 183374-16-5 138911438 C[C@H]1C(=O)CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)C)C CC1C(=O)CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C 0 cf_3962 TCMID_I_31934 itcm_i_3664 3665 eriodictin 480-35-3 101789466 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT13182 MOL012430 itcm_i_3665 3666 24-methylcholesta-7,22-dien-3β-ol CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]4CC[C@H]3/C2=C/C[C@H]1C[C@@H](O)CC[C@]1(C)[C@@H]2CC[C@@]34C 0 cf_3893 TCMID_I_14224 itcm_i_3666 3667 ardisianoside b 932018-28-5 16109773 CHEMBL374092 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C 0 SMIT11980 TCMID_I_26140 MOL011023 itcm_i_3667 3668 (+)-aromadendrene 489-39-4 11095734 CHEMBL2269083 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT03577 TCMID_I_36575 MOL001105 itcm_i_3668 3669 vanillin TCMID_I_22320 MOL000635 itcm_i_3669 3670 2,5-dimethoxybenzyl alcohol 33524-31-1 118495 CHEMBL3415519 COC1=CC(=C(C=C1)OC)CO COC1=CC(=C(C=C1)OC)CO 1 SMIT13537 MOL012807 itcm_i_3670 3671 (2r,3r,8r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-isopropenyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one O=c3c(O)c(c1ccc(O)c(O)c1)oc4cc(O)c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c34 3 SMIT08037 MOL006417 itcm_i_3671 3672 leoheteronone a 11603911 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)C 0 SMIT16269 TCMID_I_12627 itcm_i_3672 3673 glyinflanin a 42607642 CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C(/C2=CC(=C(C=C2)O)CC=C(C)C)\O)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=C(C2=CC(=C(C=C2)O)CC=C(C)C)O)C 2 SMIT06675 MOL004825 itcm_i_3673 3674 gentianine 439-89-4 354616 C=CC1=CN=CC2=C1CCOC2=O C=CC1=CN=CC2=C1CCOC2=O 1 SMIT03198 TCMID_I_8296 MOL000648 itcm_i_3674 3675 pseudo-γ-schisandrin COc4cc3C[C@H](C)[C@H](C)Cc2cc(OC)c1OCOc1c2c3c(OC)c4OC 2 cf_5428 TCMID_I_18047 itcm_i_3675 3676 platycodin d 58479-68-8 162859 CHEMBL1641859 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07752 TCMID_I_17518 MOL006074 itcm_i_3676 3677 Α-humulene 6753-98-6 5281520 CHEMBL251280 C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C CC1=CCC(C=CCC(=CCC1)C)(C)C 0 SMIT00726 TCMID_I_9668 MOL008058 itcm_i_3677 3678 2,6-dimethylhepta-1,5-diene 6709-39-3 81203 CHEMBL4292125 CC(=CCCC(=C)C)C CC(=CCCC(=C)C)C 0 SMIT03574 MOL001102 itcm_i_3678 3679 4'-methylpinosylvin 439697-22-0 44566996 CHEMBL463252 CC1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O CC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O 2 SMIT10504 TCMID_I_14669 MOL009362 itcm_i_3679 3680 (r)-5-methylfuran-2(5h)-one 62322-48-9 9548741 C[C@@H]1C=CC(=O)O1 CC1C=CC(=O)O1 0 SMIT05118 MOL002971 itcm_i_3680 3681 (20s)12Β,16Β- trihydroxydammar-24-ene-3Β-o-Β-glucopyranoside C/C(C)=C\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]5(C)[C@@H]1[C@H](O)C[C@@H]4[C@@]3(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]3CC[C@]45C 0 SMIT03611 MOL001142 itcm_i_3681 3682 potassium alum itcm_i_3682 3683 myricetin-3-o-(3''-o-galloyl)-Α-rhamnopyrano-side 5316590 CHEMBL2152656 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 SMIT16795 TCMID_I_15173 itcm_i_3683 3684 aralia cerebroside_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09366 MOL008028 itcm_i_3684 3685 clovene 469-92-1 11229486 C[C@]12CCC[C@@]3(C1)C=CC([C@@H]3CC2)(C)C CC1(C=CC23C1CCC(C2)(CCC3)C)C 0 SMIT13947 TCMID_I_3848 MOL013269 itcm_i_3685 3686 saikosaponin b3_qt CO[C@H]3C[C@@H]2/C(C)=C\C(=O)c1c(C)coc1[C@H]2[C@@H]3C 1 SMIT06567 MOL004698 itcm_i_3686 3687 methyl 9-oxononanoate 1931-63-1 74732 COC(=O)CCCCCCCC=O COC(=O)CCCCCCCC=O 0 SMIT09877 MOL008615 itcm_i_3687 3688 sanggenone j 86450-78-4 C/C(C)=C\CCC4(C)/C=C\c3c(O)ccc(C2CC(=O)c1c(O)cc(O)cc1O2)c3O4 2 SMIT13488 MOL012757 itcm_i_3688 3689 n-acetyl-n-hydroxy-2-carbamic acid methyl ester COC(=O)N(O)C(C)=O 0 cf_5552 itcm_i_3689 3690 (?-methyl selina-3,11-dien-14-oate 21159114 CC(=C)[C@@H]1CC[C@]2(CCC=C([C@@H]2C1)C(=O)OC)C 0 SMIT16709 TCMID_I_14717 itcm_i_3690 3691 2-[(1r,3s,4s)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-ol 639-99-6 92138 CHEMBL2287241 CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O 0 SMIT02722 MOL000034 itcm_i_3691 3692 (+-)-threo-guaiacylglycerol 27391-16-8 11063784 COC1=C(C=CC(=C1)[C@H]([C@@H](CO)O)O)O COC1=C(C=CC(=C1)C(C(CO)O)O)O 1 SMIT01078 TCMID_I_32063 MOL009005 itcm_i_3692 3693 gypsogenin-3-o-glucuronide itcm_i_3693 3694 stigmast-7-eno1 SMIT18599 TCMID_I_24374 itcm_i_3694 3695 lappaol c 46173978 COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC 3 SMIT11848 cf_4353 TCMID_I_12510 MOL010874 itcm_i_3695 3696 2-hexynoic acid 764-33-0 324380 CCCC#CC(=O)O CCCC#CC(=O)O 0 SMIT05054 MOL002886 itcm_i_3696 3697 chebi:39932 3687-48-7 6992244 CHEMBL1230177 CCCCC[C@H](C=C)O CCCCCC(C=C)O 0 SMIT03058 MOL000459 itcm_i_3697 3698 3Β- hydroxydammar-24-ene C/C(C)=C/CC[C@@H](C)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT03616 MOL001148 itcm_i_3698 3699 diop 27554-26-3 33934 CHEMBL3186540 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C 1 SMIT05048 MOL002879 itcm_i_3699 3700 (1e,4Α,5Β,6Α)-4,5,6-trihydroxy-2-cyclohexen-1-ylideneacetonitrile CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT12258 MOL011339 itcm_i_3700 3701 cryptopimaric acid 471-74-9 221580 CHEMBL513197 C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C 0 SMIT05013 TCMID_I_30831 MOL002840 itcm_i_3701 3702 medrogestone itcm_i_3702 3703 4-[(2s)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one CO[C@H](CCc1ccc(O)cc1)CC(=O)CCc2ccccc2 2 SMIT07513 MOL005806 itcm_i_3703 3704 stachysterone a 30655-78-8 24984906 C[C@]12CC[C@@H](C1=CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@](C)([C@@H](CCC(C)(C)O)O)O CC12CCC(C1=CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C(C)(C(CCC(C)(C)O)O)O 0 SMIT13282 MOL012538 itcm_i_3704 3705 houpulin b C=CCc4ccc(O)c(c3cc(CC=C)c(O)c(c2cc(c1cc(CC=C)ccc1O)cc(CC=C)c2O)c3)c4 4 cf_7165 itcm_i_3705 3706 26-o-Β-d-glucopyranosylnuatigenin-3-o-Α-l-rhamnopyranosyl(1?)-o-[Β-d-glucopyranosyl(1?)]-Β-d-glucopyranoside CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10599 MOL009474 itcm_i_3706 3707 rotungenic acid 121467-43-4 12315077 CHEMBL493908 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT10680 MOL009564 itcm_i_3707 3708 crotonoside 1818-71-9 65085 CHEMBL1688963 C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N 2 SMIT04015 cf_256 TCMID_I_4271 MOL001630 itcm_i_3708 3709 (?-nicotine 1954/11/5 89594 CHEMBL3 CN1CCC[C@H]1C2=CN=CC=C2 1 SMIT16850 TCMID_I_15518 itcm_i_3709 3710 arcitiin SMIT02114 TCMID_I_24385 itcm_i_3710 3711 demethoxycimicifugamide COc2cc(/C=C/C(=O)NCCc1ccc(O)cc1)ccc2O[C@H]3OC(CO)C(O)C(O)C3O 2 SMIT12879 MOL012070 itcm_i_3711 3712 9alpha-hydroxyfraxinellone 128475-17-2 636856 CHEMBL2229506 CC1=C2C(=O)O[C@H]([C@@]2(CC[C@H]1O)C)C3=COC=C3 CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3 1 SMIT07908 MOL006259 itcm_i_3712 3713 ecliptasaponin d 206756-04-9 102004874 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT15224 TCMID_I_6706 MOL003383 itcm_i_3713 3714 hederagenin-3-o-Β-d-xyl(1?)-Α-l-arabino-pyranoside 101682279 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O 0 SMIT15707 TCMID_I_9273 itcm_i_3714 3715 (1r,3as,4s,8ar)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol 16742798 C[C@@]1(CCC(=C[C@@H]2[C@@H]1CC[C@@]2(C)O)C(C)(C)O)O 0 SMIT03345 MOL000826 itcm_i_3715 3716 mulberrofuran b 79295-49-1 6440635 CHEMBL461067 CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)/C)C CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)C)C 3 SMIT05876 TCMID_I_15032 MOL003866 itcm_i_3716 3717 5-hydroxy-7-methoxycoumarin 23053-61-4 5748603 COC1=CC(=C2C=CC(=O)OC2=C1)O COC1=CC(=C2C=CC(=O)OC2=C1)O 2 SMIT13020 MOL012233 itcm_i_3717 3718 (2'r,5'r,6as,6bs,8ar,8bs,11ar,12ar,12br)-5',6a,8a-trimethyl-1,3',4',5',6,6a,6b,6',7,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4,8(2h,5h)-dione C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09839 MOL008571 itcm_i_3718 3719 picrosideii itcm_i_3719 3720 dl-syringaresinol 1177-14-6 100067 CHEMBL4469429 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT18810 TCMID_I_25232 itcm_i_3720 3721 kuwanon d 67172-84-3 3081548 CC1(C2CCC3(C2C1C4=C(O3)C=C(C(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O)C)C CC1(C2CCC3(C2C1C4=C(O3)C=C(C(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O)C)C 2 SMIT13427 TCMID_I_12378 MOL012692 itcm_i_3721 3722 longipinocarvone 535296 CC1(CCCC2(C3C1C2C(=C)C(=O)C3)C)C CC1(CCCC2(C3C1C2C(=C)C(=O)C3)C)C 0 SMIT04599 TCMID_I_30298 MOL002337 itcm_i_3722 3723 isolobelanine 6035-31-0 417889 C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 2 SMIT01463 TCMID_I_11503 itcm_i_3723 3724 schizonepetoside e_qt CC1CCC(C(C)(O)CO)C(=O)C1 0 SMIT12712 MOL011868 itcm_i_3724 3725 3-methyl-2-thiabutane 1551-21-9 15246 CC(C)SC CC(C)SC 0 SMIT09666 MOL008361 itcm_i_3725 3726 bis(1,1-dimethylethyl)-diazene 927-83-3 70227 CC(C)(C)N=NC(C)(C)C CC(C)(C)N=NC(C)(C)C 0 SMIT09926 MOL008684 itcm_i_3726 3727 japonicin a 3772-67-6 356268 CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 0 SMIT09223 MOL007866 itcm_i_3727 3728 2-octadecenoic acid 27251-59-8 5282750 CHEMBL4292703 CCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCC=CC(=O)O 0 SMIT10441 MOL009286 itcm_i_3728 3729 2,6-dimethylpiazine 108-50-9 7938 CC1=CN=CC(=N1)C CC1=CN=CC(=N1)C 1 SMIT09247 MOL007891 itcm_i_3729 3730 threonin 72-19-5 6288 CHEMBL291747 C[C@H]([C@@H](C(=O)O)N)O CC(C(C(=O)O)N)O 0 SMIT05966 MOL003971 itcm_i_3730 3731 glucobrassicin-1-sulfonate_qt O=S(=O)(O)O/N=C(S)/Cc1cn(S(=O)(=O)O)c2ccccc12 2 SMIT04187 MOL001833 itcm_i_3731 3732 scirpusin a & b SMIT18689 TCMID_I_24761 itcm_i_3732 3733 rubia akane ra-xiv COc7ccc(C[C@H]5C(=O)N[C@@H](C)C(=O)C(C)[C@H]6Cc1ccc(cc1)Oc2cc(ccc2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](C(=O)N[C@H](C)C(=O)N4C(=O)CC[C@H]4C(=O)N5C)N(C)C6=O)cc7 3 cf_4533 itcm_i_3733 3734 kanzonol f CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C CC(=CCC1=C(C2=C(C=C1O)OCC3C2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C 2 SMIT06812 MOL004988 itcm_i_3734 3735 23-o-acetylcimigenol-3-o-beta-d-xylopyranoside_qt CC(=O)O[C@@H](CC(C)C4C(=O)C(O)C5(C)[C@@H]2CC[C@@H]1C(C)(C)[C@@H](O)CCC13CC23CCC45C)C6OC6(C)C 0 SMIT12812 MOL011993 itcm_i_3735 3736 (e,7s,11r)-3,7,11,15-tetramethylhexadec-2-en-1-ol 150-86-7 5280435 CHEMBL1644111 C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C 0 SMIT06606 MOL004746 itcm_i_3736 3737 31-norcycloartanol 17320-15-9 44423588 CHEMBL228117 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCCC(C)C)C CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCCC(C)C)C 0 SMIT10732 TCMID_I_31722 MOL009632 itcm_i_3737 3739 21302-79-4 21302-79-4 161352 CHEMBL491069 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O 0 SMIT09370 MOL008034 itcm_i_3739 3740 urs-12-en-28-al 13250-38-9 22294575 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)[C@@H]2[C@H]1C)C)C=O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1C)C)C=O 0 SMIT07308 MOL005566 itcm_i_3740 3741 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(e)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid 635-65-4 5280352 CHEMBL501680 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C 2 SMIT10889 MOL009806 itcm_i_3741 3742 neohop-13(18)ene solution 21681-17-4 12310619 CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C CC(C)C1CCC2=C3CCC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C 0 SMIT04827 MOL002615 itcm_i_3742 3743 3-acetamino-2-piperidone 68907166 CC(=O)N[C@@H]1CCCNC1=O 0 SMIT13831 MOL013139 itcm_i_3743 3744 antriptolactone CC(=O)OC[C@@]25[C@@H](C)[C@@H](OC(C)=O)C6OC(=O)C(C)C(C)c1ncccc1C(=O)OC[C@]4(C)OC2([C@H](OC(=O)c3ccccc3)C4[C@@H](OC(C)=O)[C@H]5OC=O)[C@@]6(C)O.COC(C)=O 2 SMIT14326 cf_7037 TCMID_I_1465 itcm_i_3744 3745 oleanolicacid-3-o-Β-d-glucopyranosyl(1?)-Β-d-xylopyranosyl(1?)-Α-l-rhamnopyranos-yl(1?)-Α-l-arabinopyranoside SMIT16981 TCMID_I_16048 itcm_i_3745 3746 24-o-acetyl-7,8-didehydrocimigenol-3-Β-d-xyloside_qt CC(=O)OC(C6CC(C)[C@@H]5C4(C)CCC13CC12CCC(O)C(C)(C)C2C/C=C3/C4(C)C(O)C5(O)O6)[C@](C)(C)O 0 SMIT12816 MOL011997 itcm_i_3746 3747 astragalosideⅢ_qt 84687-42-3 441905 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT03015 MOL000406 itcm_i_3747 3748 poricoic acid c 151200-89-4 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O 0 SMIT02923 TCMID_I_32767 MOL000292 itcm_i_3748 3749 dasycarpamin 38695-41-9 12305721 CHEMBL487794 CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C 2 SMIT07884 TCMID_I_26046 MOL006235 itcm_i_3749 3750 lappaol e, c, f SMIT18630 TCMID_I_24496 itcm_i_3750 3751 glycozolidal 51971-09-6 182690 CHEMBL2036045 COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)OC)C=O COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)OC)C=O 3 SMIT07382 TCMID_I_8831 MOL005656 itcm_i_3751 3752 glycyram 1405-86-3 3495 CHEMBL3188637 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06723 MOL004876 itcm_i_3752 3753 1-methyl-2-(4z,7z)-4,7-tridecadienyl-4(1h)-quinolinone 120693-53-0 5319796 CCCCC/C=C\C/C=C\CCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCC=CCC=CCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16727 TCMID_I_14763 itcm_i_3753 3754 maslinic acid 4373-41-5 73659 CHEMBL201515 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT07301 TCMID_I_25545 MOL005559 itcm_i_3754 3755 bdph 551-08-6 642376 CHEMBL249592 CCC/C=C\1/C2=CC=CC=C2C(=O)O1 CCCC=C1C2=CC=CC=C2C(=O)O1 1 SMIT04415 MOL002111 itcm_i_3755 3756 homoveratrole 494-99-5 68126 CHEMBL273904 CC1=CC(=C(C=C1)OC)OC CC1=CC(=C(C=C1)OC)OC 1 SMIT12039 MOL011089 itcm_i_3756 3758 triptofordin f4 5322134 CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 2 SMIT05352 cf_7083 TCMID_I_21992 MOL003241 itcm_i_3758 3759 sterculic acid 738-87-4 12921 CHEMBL3677268 CCCCCCCCC1=C(C1)CCCCCCCC(=O)O CCCCCCCCC1=C(C1)CCCCCCCC(=O)O 0 SMIT08099 TCMID_I_25255 MOL006491 itcm_i_3759 3760 epimedoside d 44258789 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC[C@H](C2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O 3 SMIT06339 MOL004414 itcm_i_3760 3761 l-menthol itcm_i_3761 3762 1-hydroxy-2,3,4,5-tetramethoxyxanthone 22961-79-1 5318357 COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC 3 SMIT09302 TCMID_I_10753 MOL007961 itcm_i_3762 3763 chikusetsusaponin iv 7518-22-1 10079497 CHEMBL1773982 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 cf_4614 TCMID_I_3523 itcm_i_3763 3764 cuneataside d 11539633 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)O)OC)O)O)O)O)O)O 1 SMIT14823 TCMID_I_4364 itcm_i_3764 3765 ch3cosh 507-09-5 10484 CC(=O)S CC(=O)S 0 SMIT13916 MOL013237 itcm_i_3765 3766 (r)-2-butanol 14898-79-4 84682 CC[C@@H](C)O CCC(C)O 0 SMIT06846 MOL005023 itcm_i_3766 3767 actein_qt 18642-44-9 10032468 CHEMBL3391990 C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12858 MOL012044 itcm_i_3767 3768 erucic acid 112-86-7 5281116 CHEMBL1173380 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O 0 SMIT04016 TCMID_I_25772 MOL001631 itcm_i_3768 3769 paradol 27113-22-0 94378 CHEMBL2071440 CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT04835 MOL002624 itcm_i_3769 3770 ziyu-glycoside ii 122130791 C[C@@H]1CC[C@@]2(CCC3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT02516 TCMID_I_25058 itcm_i_3770 3771 4',5,7,8-tetramethoxyflavone 6601-66-7 629964 CHEMBL556454 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC 3 SMIT13954 TCMID_I_32047 MOL013278 itcm_i_3771 3772 3-o-(Β-d-glucose)-oleanolic acid-28-o-(Β-d-glucose) CC7(C)CC[C@]6(OC1OC(CO)C(O)C(O)C1O)CCC5(C)/C(=C\CC4C3(C)CCC(O[C@@H]2OC(CO)C(O)C(O)C2O)[C@](C)(C)C3CCC45C)C6C7 0 SMIT13213 MOL012464 itcm_i_3772 3773 makrkogenin-3-o-beta-d-glucopyranosyl-(1->2)-beta-d-galactopyranoside SMIT18469 TCMID_I_23926 itcm_i_3773 3774 (e)-calamenene 40772-39-2 6429022 C[C@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C CC1CCC(C2=C1C=CC(=C2)C)C(C)C 1 SMIT06058 MOL004079 itcm_i_3774 3775 6Β-acetoxy-5-epilimonin SMIT14121 TCMID_I_180 itcm_i_3775 3776 tolualdehydes 104-87-0 7725 CHEMBL190927 CC1=CC=C(C=C1)C=O CC1=CC=C(C=C1)C=O 1 SMIT05563 MOL003504 itcm_i_3776 3777 (5r,6r,7s,8r)-2-(2-phenylethyl)-5e',6a,7e,8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone 23258903 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)O 2 SMIT17177 TCMID_I_17100 itcm_i_3777 3778 (z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside_qt C[C@@]1(C)[C@@H]2CC/C(=C\O)C1C2 0 SMIT04257 MOL001909 itcm_i_3778 3779 (z,e)-1,3,11-tridecatriene-5,7,9-triyne 18668-89-8 180274 CC=CC#CC#CC#CC=CC=C 0 SMIT17992 TCMID_I_21603 itcm_i_3779 3780 (2r)-2-ethylhexan-1-ol 50373-29-0 6991979 CCCC[C@@H](CC)CO CCCCC(CC)CO 0 SMIT05820 MOL003802 itcm_i_3780 3781 guanidinooxypropylamine 97091-01-5 126170 C(CN)CON=C(N)N C(CN)CON=C(N)N 0 SMIT11561 MOL010526 itcm_i_3781 3782 2-ethyl-1,2,3-propanetriylbutanoate CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10789 MOL009699 itcm_i_3782 3783 cucurbitoside b 11444250 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O 2 SMIT14812 TCMID_I_4330 itcm_i_3783 3784 (z)-3-(3,4,5-trimethoxyphenyl)acrylic acid 90-50-6 735755 CHEMBL501235 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O COC1=CC(=CC(=C1OC)OC)C=CC(=O)O 1 SMIT10693 MOL009578 itcm_i_3784 3785 panaquinquecol 1 133921-57-0 5320688 CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC 0 SMIT17091 cf_5450 TCMID_I_16575 itcm_i_3785 3786 quinquenoside i 101945294 C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O CC=CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O 0 SMIT17411 cf_4841 TCMID_I_18431 itcm_i_3786 3787 acetylfuran 1192-62-7 14505 CC(=O)C1=CC=CO1 CC(=O)C1=CC=CO1 1 SMIT09897 MOL008653 itcm_i_3787 3788 dictamnoside n 11003271 C[C@]1(CC[C@H]2[C@H]1C=C[C@H](C[C@]2(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CCC2C1C=CC(CC2(C)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 cf_597 TCMID_I_5454 itcm_i_3788 3789 3-o-trans-feruloyleuscaphicacid SMIT15394 TCMID_I_7771 itcm_i_3789 3790 allyl propyl trisulfide 33922-73-5 525330 CCCSSSCC=C CCCSSSCC=C 0 SMIT09012 MOL007609 itcm_i_3790 3791 ethyl pentadecanoate 41114-00-5 38762 CCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCC(=O)OCC 0 SMIT02679 TCMID_I_24742 itcm_i_3791 3792 3,4-dicaffeoylquinic acid 14534-61-3 5281780 CHEMBL249448 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT05203 TCMID_I_40934 MOL003067 itcm_i_3792 3793 quercimeritrin (6ci,7ci,8ci) 491-50-9 5282160 CHEMBL248726 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O 3 SMIT04067 MOL001695 itcm_i_3793 3794 epoxyganoderiol b 114020-57-4 14015436 CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C 0 SMIT12090 MOL011157 itcm_i_3794 3795 diethylacetic acid 32391 6915 CHEMBL184290 CCC(CC)C(=O)O CCC(CC)C(=O)O 0 SMIT10914 MOL009831 itcm_i_3795 3796 ethyl p-toluate 34552 66743 CHEMBL3186464 CCOC(=O)C1=CC=C(C=C1)C CCOC(=O)C1=CC=C(C=C1)C 1 SMIT10754 MOL009657 itcm_i_3796 3797 3-[4-(1h-indol-3-yl)-3h-thiazol-2-ylidene]indole 105279-10-5 11972318 COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO 2 SMIT10214 MOL009025 itcm_i_3797 3798 galloyl-oxypaeoniflorin 145898-93-7 3036133 CC12CC([C@H]([C@@H]1O)O)(O[C@@]2(COC(=O)C3=C(C(=C(C=C3)O)O)O)O[C@]45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C(=C7)O)O)O CC12CC(C(C1O)O)(OC2(COC(=O)C3=C(C(=C(C=C3)O)O)O)OC45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C(=C7)O)O)O 2 SMIT08814 TCMID_I_29573 MOL007365 itcm_i_3798 3799 orcinol-1-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranoside SMIT17006 TCMID_I_16161 itcm_i_3799 3800 7,4'-dihydroxy-5,3'-dimethoxyflavanonol O=C3c1c(cc(O)cc1[^OC])OC(c2ccc(O)c([^OC])c2)C3O cf_6427 itcm_i_3800 3801 glucosol 4547-24-4 6918774 CHEMBL391533 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O 0 SMIT07256 MOL005508 itcm_i_3801 3802 alpha-onocerin 511-01-3 11453544 C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C 0 SMIT07182 TCMID_I_24265 MOL005421 itcm_i_3802 3803 1-(4-methylenecyclohexyl)ethenol 5319362 C=C1CCC(CC1)C(=C)O 0 SMIT05008 MOL002833 itcm_i_3803 3804 tetratriacontane 14167-59-0 26519 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT07837 TCMID_I_32928 MOL006180 itcm_i_3804 3805 thalifaroline 91926-02-2 [H][C@@]57Cc1c(cc(OC)c(OC)c1Oc4ccc(C[C@H]3c2cc(OC)c(OC)cc2CCN3C)cc4)c6c(OC)c(OC)c(O)c(CCN5C)c67 4 SMIT10040 MOL008818 itcm_i_3805 3806 stigmasta-5,22-diene-3beta,7beta-diol 182464 CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 SMIT04162 MOL001806 itcm_i_3806 3807 kanshone a 115356-18-8 10466564 C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)C(C)(C)O)C CC1CCC=C2C1(C(C=CC2=O)C(C)(C)O)C 0 SMIT16162 TCMID_I_12128 itcm_i_3807 3808 tybraine 552-79-4 64782 CHEMBL445001 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C CC(C(C1=CC=CC=C1)O)N(C)C 1 SMIT10353 MOL009189 itcm_i_3808 3809 anthocyanin 11029-12-2 145858 C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 3 SMIT08392 TCMID_I_32668 MOL006838 itcm_i_3809 3810 dichotomitin 88509-91-5 5316653 COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4 COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4 3 SMIT04612 TCMID_I_5425 MOL002356 itcm_i_3810 3811 taraxeryl acetate 2189-80-2 94225 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT17857 TCMID_I_20697 itcm_i_3811 3812 polymethylglutamate 1499-55-4 68662 CHEMBL1233072 COC(=O)CC[C@@H](C(=O)O)N COC(=O)CCC(C(=O)O)N 0 SMIT12264 MOL011345 itcm_i_3812 3813 uttronin a 39941-51-0 162401 CHEMBL454566 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT08806 TCMID_I_32756 MOL007354 itcm_i_3813 3814 naringin? itcm_i_3814 3815 ethylbenzaldehyde 22927-13-5 123406 CCC1=CC=CC=C1C=O CCC1=CC=CC=C1C=O 1 SMIT07320 MOL005590 itcm_i_3815 3816 cyclolinopeptide f 6398538 CHEMBL3787695 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C 4 SMIT07426 cf_5774 TCMID_I_4510 MOL005702 itcm_i_3816 3817 3,3-dimethylbutylamine 15673-00-4 19709 CC(C)(C)CCN CC(C)(C)CCN 0 SMIT06403 MOL004485 itcm_i_3817 3818 tau-cadinol 1474790 160799 CHEMBL2228955 CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT06573 TCMID_I_29722 MOL004707 itcm_i_3818 3819 1-undecyne 2243-98-3 75249 CCCCCCCCCC#C CCCCCCCCCC#C 0 SMIT05037 MOL002868 itcm_i_3819 3820 myrizylalkohol 544-86-5 68345 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT11618 MOL010597 itcm_i_3820 3821 Β-hydroxyisovalerylshikonin 479502 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C 1 SMIT15866 TCMID_I_10265 itcm_i_3821 3822 cyclohexanol,4-methoxy 18068-06-9 140332 COC1CCC(CC1)O COC1CCC(CC1)O 0 SMIT13924 MOL013245 itcm_i_3822 3823 3-(acetyloxy)-1-methylbutyl acetate 7371-86-0 139007 CC(CC(C)OC(=O)C)OC(=O)C CC(CC(C)OC(=O)C)OC(=O)C 0 SMIT11163 MOL010092 itcm_i_3823 3824 3'-methoxysecoisolariciresinol CC(C)CCCC[C@@H](C)CO 0 SMIT07374 TCMID_I_14082 MOL005648 itcm_i_3824 3825 methyl ally thiosulfinate SMIT18894 TCMID_I_25527 itcm_i_3825 3826 secologanoside_qt C=C[C@H]1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O 0 SMIT05206 MOL003072 itcm_i_3826 3827 melissic acid 506-50-3 10471 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03098 TCMID_I_26229 MOL000515 itcm_i_3827 3828 ganodermanodiol C1C(=O)C([C@@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@@H](CC[C@@H](C(C)(C)O)O)C)C)C)C)(C)C SMIT12167 TCMID_I_27704 MOL011240 itcm_i_3828 3829 euprostin a 119139-62-7 O=C(OC9C(OC(=O)c1cc(O)c(O)c(O)c1Oc2cc3c(=O)oc5c(O)c(O)cc4c(=O)oc(c2O)c3c45)OC8COC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)OC8C9OC(=O)c%10cc(O)c(O)c(O)c%10)c%11cc(O)c(O)c(O)c%11 9 SMIT10279 TCMID_I_27482 MOL009101 itcm_i_3829 3830 apigenin-4'-o-β-d-xylofuranosyl(1->4)-o-β-d-glucopyranoside O=c4cc(c3ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)cc3)oc5cc(O)cc(O)c45 3 cf_3242 itcm_i_3830 3831 bruceantirin 3084828 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O 1 SMIT01994 TCMID_I_24054 itcm_i_3831 3832 javanicoside e 11274270 CHEMBL508819 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT16117 cf_5747 TCMID_I_11855 itcm_i_3832 3833 diosgenin glucoside 14144-06-0 11827970 CHEMBL395414 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 0 SMIT05892 MOL003886 itcm_i_3833 3834 mbt 149-30-4 697993 CHEMBL111654 C1=CC=C2C(=C1)NC(=S)S2 C1=CC=C2C(=C1)NC(=S)S2 2 SMIT12809 MOL011989 itcm_i_3834 3835 1,5-dimethyl-4-(2-hexenyl)benzene C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11784 MOL010792 itcm_i_3835 3836 heliantriol a1 26540-64-7 131752007 CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)CO)C CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)CO)C 0 SMIT12672 MOL011821 itcm_i_3836 3837 4-vinyl-1,2,3-trithia-4-cyclohexene 5315241 C=CC1=CCSSS1 0 SMIT18180 TCMID_I_22502 itcm_i_3837 3838 2-oxostenine 18058-98-5 56776320 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3=O)[C@@H]4[C@H]1OC(=O)[C@H]4C CCC1C2CCCCN3C2C(CC3=O)C4C1OC(=O)C4C 0 SMIT10518 MOL009379 itcm_i_3838 3839 89079-38-9 89079-38-9 16132364 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O 7 SMIT11643 MOL010626 itcm_i_3839 3840 methyl 5-acetyl-1,2,3,5,6-oxatetrazinane-3-carboxylate [H][C@@]1/2CC[C@]([H])([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)CC[C@@]3([H])C2=C/[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C 0 SMIT06088 MOL004116 itcm_i_3840 3841 songrine SMIT18499 TCMID_I_24027 itcm_i_3841 3842 dimethyl tetrasulfide 5756-24-1 79828 CSSSSC CSSSSC 0 SMIT06030 TCMID_I_6413 MOL004046 itcm_i_3842 3843 calarenol 6324867 C[C@@]1(CCC=C2C1([C@H]3[C@H](C3(C)C)CC2)C)O 0 cf_2459 TCMID_I_2944 itcm_i_3843 3844 dauriporphinoline 100009-82-3 68232932 COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)O)C2=O COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)O)C2=O 3 SMIT13638 TCMID_I_38243 MOL012918 itcm_i_3844 3845 licopyranocoumarin 117038-80-9 122851 CHEMBL597425 CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO 3 cf_2380 TCMID_I_12776 MOL004904 itcm_i_3845 3846 otto SMIT18739 TCMID_I_24948 itcm_i_3846 3847 (-)-(3r,8s,9r,9as,10as)-9-ethenyl-8-(beta-d-glucopyranosyloxy)-2,3,9,9a,10,10a-hexahydro-5-oxo-5h,8h-pyrano[4,3-d]oxazolo[3,2-a]pyridine-3-carboxylic acid C=C[C@H]3[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O/C=C\2C(=O)N4C(C[C@H]23)OCC4C(=O)O 0 SMIT05149 MOL003005 itcm_i_3847 3848 1,7-diphenyl-3,5-dihydroxy-1-heptene O[C@@H](/C=C/c1ccccc1)C[C@H](O)CCc2ccccc2 2 SMIT02879 MOL000235 itcm_i_3848 3849 3Β-acetoxyatractylone 61206-10-8 5319317 CC1=COC2=C1CC3C(=C)C(CC[C@@]3(C2)C)OC(=O)C 1 SMIT01158 TCMID_I_125 MOL000049|MOL000188 itcm_i_3849 3850 nacl itcm_i_3850 3851 4-undecanone 14476-37-0 84467 CCCCCCCC(=O)CCC CCCCCCCC(=O)CCC 0 SMIT06597 MOL004737 itcm_i_3851 3852 hydroxyisodaucenal 15109135 CC(=C)C1(CC[C@]2([C@H]1CCC(=CC2)C=O)C)O CC(=C)C1(CCC2(C1CCC(=CC2)C=O)C)O 0 SMIT15864 cf_4176 TCMID_I_10244 itcm_i_3852 3853 22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid CCC4(C)C(=O)CC[C@]5(C)C3C/C=C\2C1C[C@](C)(C(=O)O)C[C@H](O)[C@]1(C(C)C)CCC2(C)[C@]3(C)CCC45 0 cf_7019 TCMID_I_27121 itcm_i_3853 3854 asiaticoside-b_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT08774 MOL007312 itcm_i_3854 3855 5-hydroxy-7-(4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone 138870-92-5 44575993 CHEMBL491591 COC1=C(C=CC(=C1)CCC(=O)C[C@@H](CCC2=CC=C(C=C2)O)O)O 2 SMIT04712 MOL002487 itcm_i_3855 3856 5-methoxylfuradehyde3 SMIT18552 TCMID_I_24213 itcm_i_3856 3857 picroside i 27409-30-9 6440892 CHEMBL454577 C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O 1 SMIT04989 TCMID_I_17330 MOL002807 itcm_i_3857 3858 rheidin a 5320957 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)O 4 cf_1622 TCMID_I_18741 itcm_i_3858 3859 (3r,4s)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one 21573064 CC1([C@@H]([C@H](C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C 2 SMIT09513 MOL008194 itcm_i_3859 3860 (?-chicanine 11078392 C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 2 SMIT14637 TCMID_I_3517 itcm_i_3860 3861 acetylmyricadiol CC(=O)O[C@H]5CC[C@@]4(C)[C@@H](CC[C@@]3(C)/C2=C/C[C@@]1(CO)CCC(C)(C)C[C@H]1[C@@]2(C)CC[C@@H]34)C5(C)C 0 SMIT14156 cf_4948 TCMID_I_471 itcm_i_3861 3862 terrestric acid 570-03-6 3035039 CC[C@H]1CC/C(=C/2\C(=O)[C@H](OC2=O)C)/O1 CCC1CCC(=C2C(=O)C(OC2=O)C)O1 0 SMIT09849 MOL008587 itcm_i_3862 3863 icosa-11,14,17-trienoic acid methyl ester 55682-88-7 5367326 CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC CCC=CCC=CCC=CCCCCCCCCCC(=O)OC 0 SMIT05969 MOL003975 itcm_i_3863 3864 isovaleral 590-86-3 11552 CHEMBL18360 CC(C)CC=O CC(C)CC=O 0 SMIT04709 MOL002484 itcm_i_3864 3865 neocarthamin 46173973 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O 2 cf_2830 TCMID_I_15350 MOL002701 itcm_i_3865 3866 lysine TCMID_I_23408 itcm_i_3866 3867 phyllaemblicin c 307504-15-0 10795738 C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)O)O 1 SMIT08366 MOL006804 itcm_i_3867 3868 micheline b 475-75-2 10144 CHEMBL37736 C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53 C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53 3 SMIT06176 MOL004217 itcm_i_3868 3869 coleoside b_qt O1[C@@H]([C@](O)([C@H](O)C(O)(O)[C@@H]1OC1=CC=CC=C1)C(C)C)CO SMIT10108 MOL008897 itcm_i_3869 3870 (e,9s,12r,13r)-9,12,13-trihydroxyoctadec-10-enoic acid 29907-56-0 153001 CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O 0 SMIT10347 MOL009183 itcm_i_3870 3871 oleoylneocryptotanshinone 10483308 CHEMBL445779 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 SMIT16987 TCMID_I_16063 itcm_i_3871 3872 (1r,4r,5s)-4-isopropenyl-1,8-dimethylspiro[4.5]dec-8-ene 13743810 C[C@@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)C 0 SMIT09570 MOL008258 itcm_i_3872 3873 rutarin_qt 20320-81-4 442149 CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT13798 MOL013101 itcm_i_3873 3874 quisqualic acid 52809-07-1 40539 CHEMBL168279 C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 C(C(C(=O)O)N)N1C(=O)NC(=O)O1 1 SMIT02549 TCMID_I_18437 MOL010892 itcm_i_3874 3875 luteolin-7-o-Β-d-glucuronide SMIT16373 TCMID_I_13140 itcm_i_3875 3876 δ7-dehydrosophoramine O=c2cccc1/C3=C/CCN4CCC[C@@H](Cn12)[C@@H]34 1 cf_3103 itcm_i_3876 3877 3β,6α,12β,20s,25-pentahydroxyl-dammar-23-ene-6-o-β-d-glucopyranoside-20-o-β-d-glucopyranosyl-3-o-β-d-xylopyranosyl(1->6)-d-glucopyranoside CC[C@@H](O)[C@@H]2[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]2(C)[C@]7(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]6C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C(O)[C@H]5O)CC[C@]6(C)C7 0 cf_5454 itcm_i_3877 3878 methyl 11-eicosenoate 747504 5319603 CCCCCCCC/C=C/CCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCC(=O)OC 0 SMIT16601 TCMID_I_14329 itcm_i_3878 3879 perillyl alcohol 536-59-4 10819 CHEMBL444711 CC(=C)C1CCC(=CC1)CO CC(=C)C1CCC(=CC1)CO 0 SMIT04066 TCMID_I_16922 MOL001694 itcm_i_3879 3880 sulfopatrineoside i & ii SMIT18549 TCMID_I_24196 itcm_i_3880 3881 ingenane 67707-88-4 115319 CC1CC2CC(CC23CC(C1)C4C(C4(C)C)CC3C)C CC1CC2CC(CC23CC(C1)C4C(C4(C)C)CC3C)C 0 SMIT07012 MOL005222 itcm_i_3881 3882 polypodine b 18069-14-2 441833 CHEMBL502028 C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 0 SMIT13278 TCMID_I_17648 MOL012532 itcm_i_3882 3883 gch 475-31-0 10140 CHEMBL411070 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 SMIT10067 MOL008848 itcm_i_3883 3884 ineketone 62574-18-9 188456 C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C CC1(CCCC2C1(CC(=O)C3=CC(CC(C23C)O)(C)C=C)O)C 0 SMIT04137 TCMID_I_11030 MOL001774 itcm_i_3884 3885 teucvin 51918-98-0 179592 CHEMBL521585 C[C@@H]1C[C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2 CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2 1 SMIT13763 TCMID_I_21207 MOL013065 itcm_i_3885 3886 brein 465-08-7 9803424 C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C 0 SMIT07772 TCMID_I_27995 MOL006099 itcm_i_3886 3887 geranyl propionate 105-90-8 5355853 CCC(=O)OC/C=C(\C)/CCC=C(C)C CCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT05959 TCMID_I_24453 MOL003962 itcm_i_3887 3888 hentriacontanyl triacontanoate 135729-36-1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O 0 SMIT08841 MOL007394 itcm_i_3888 3889 bisaborosaol b2 101608761 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@@H]2CCC(=CC2)C(=O)OC 0 SMIT14480 TCMID_I_2419 itcm_i_3889 3890 methyl lucidenate f 21633085 CHEMBL462240 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT16664 TCMID_I_14554 itcm_i_3890 3892 (4s)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene 495-61-4 10104370 CHEMBL1077088 CC1=CC[C@H](CC1)C(=C)CCC=C(C)C CC1=CCC(CC1)C(=C)CCC=C(C)C 0 SMIT05119 MOL002972 itcm_i_3892 3893 30-norhederagenin-3-o-β-d-xylosyl(1->2)-α-l-arabinopyranoside C=C7CCC6(C(=O)O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](C)[C@H]1O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(CO)[C@@H]3CC[C@]45C)[C@H]6C7 0 cf_4251 itcm_i_3893 3894 6"-malonylginsenoside rd1 101835367 CHEMBL4203353 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C 0 SMIT19321 TCMID_I_31484 itcm_i_3894 3895 2-benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman 636811 COC1=CC2=C(CC[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC COC1=CC2=C(CCC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC 2 SMIT08041 MOL006425 itcm_i_3895 3896 pedunculoside TCMID_I_16754 MOL007251 itcm_i_3896 3897 worenine 38763-29-0 20055073 CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4 CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4 3 SMIT04867 TCMID_I_22716 MOL002668 itcm_i_3897 3898 2'-o-acetylplatycodin d2 CC(=O)O[C@@H]3[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@H]2O)[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]5%11CCC(C)(C)C[C@H]5/C%10=C/C[C@@H]9[C@@]8(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)C(CO)(CO)[C@@H]8CC[C@@]9(C)[C@]%10(C)C[C@H]%11O 0 SMIT07676 cf_3486 TCMID_I_26286 MOL005995 itcm_i_3898 3899 nonane, 3-methyl- 1465084 22202 CCCCCCC(C)CC CCCCCCC(C)CC 0 SMIT06629 MOL004773 itcm_i_3899 3900 sitogluside 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02974 MOL000357 itcm_i_3900 3901 (-)-galbacin 528-64-3 11175182 C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 SMIT12911 TCMID_I_29305 MOL012111 itcm_i_3901 3902 (z)-Β-santalene C=C2[C@H]1CC[C@H](C1)[C@@H]2CC/C=C(C)/C 0 SMIT03659 MOL001207 itcm_i_3902 3903 6-acetonyldihydrosanguinarine 37687-34-6 181538 CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 3 SMIT09892 MOL008646 itcm_i_3903 3904 2,6-dimethyl-6-nitro-2-hepten-4-one 73583-56-9 557916 CC(=CC(=O)CC(C)(C)[N+](=O)[O-])C CC(=CC(=O)CC(C)(C)[N+](=O)[O-])C 0 SMIT04202 MOL001849 itcm_i_3904 3905 adouetine x 19542-37-1 5281577 CHEMBL2372383 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C)C(C)C 1 SMIT13684 TCMID_I_648 MOL012973 itcm_i_3905 3906 kushenol e 99119-72-9 127234 CHEMBL4579018 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C 2 SMIT03206 TCMID_I_12354 MOL000657 itcm_i_3906 3907 rmn 611-71-2 11914 CHEMBL292411 C1=CC=C(C=C1)[C@H](C(=O)O)O C1=CC=C(C=C1)C(C(=O)O)O 1 SMIT03771 MOL001332 itcm_i_3907 3908 Δ1-tetrahydrocannabinolicacid a SMIT17894 TCMID_I_21044 itcm_i_3908 3909 gypenoside xlvi 94705-70-1 75090527 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT11031 TCMID_I_9154 MOL009951 itcm_i_3909 3910 3r-hydroxy-butanoic acid 625-72-9 92135 CHEMBL1162484 C[C@H](CC(=O)O)O CC(CC(=O)O)O 0 SMIT07841 MOL006184 itcm_i_3910 3911 lithospermic acid b 121521-90-2 6451084 CHEMBL1615434 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 SMIT08570 TCMID_I_33465 MOL007060 itcm_i_3911 3912 liliflone 87402-80-0 C=CC[C@H]3C[C@]2(OC)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O[C@]2(OC)CC3=O 1 SMIT02950 TCMID_I_27135 MOL000326 itcm_i_3912 3913 methyl 3-furoate 13129-23-2 14918 COC(=O)C1=COC=C1 COC(=O)C1=COC=C1 1 SMIT04473 MOL002176 itcm_i_3913 3914 ambrosin 509-93-3 92119 CHEMBL115843 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C 0 SMIT11804 TCMID_I_1029 MOL010819 itcm_i_3914 3915 divaricatol 9974111 CC(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C CC(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C 2 SMIT00820 TCMID_I_6528 MOL011740 itcm_i_3915 3916 aristolochic acid Ⅷa 147113 COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])O 3 SMIT13152 MOL012395 itcm_i_3916 3917 iron hydroxide oxide itcm_i_3917 3918 siraitic acid d C/C(=C\CC[C@](C)(O)[C@@H]3CC[C@@]4(C)[C@@H]2CC/C1=C(C)/C(=O)CC[C@@H]1[C@H]2C(=O)C[C@]34C)C(=O)O 0 SMIT11180 cf_3964 TCMID_I_31936 MOL010109 itcm_i_3918 3919 ipz 25773-40-4 33166 CHEMBL96852 CC(C)C1=NC=CN=C1OC CC(C)C1=NC=CN=C1OC 1 SMIT12774 MOL011944 itcm_i_3919 3920 methyl ganoderate a 21632954 CHEMBL1086927 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT12218 TCMID_I_27688 MOL011295 itcm_i_3920 3921 acinospesigenin b 21581816 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT14171 TCMID_I_547 itcm_i_3921 3922 rugosin f 84744-52-5 16174837 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@H]7[C@H]([C@@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT17518 cf_4200 TCMID_I_19044 MOL009122 itcm_i_3922 3923 kuwanon r 89803-85-0 45485202 CHEMBL570526 CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O 4 SMIT13438 MOL012704 itcm_i_3923 3924 6-methyl-1octanol SMIT18877 TCMID_I_25489 itcm_i_3924 3925 methyldithio-1-propene 5905-47-5 521863 CC=CSSC CC=CSSC 0 SMIT09037 MOL007644 itcm_i_3925 3926 heptadecenoic acid 26265-99-6 5282747 CCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCC=CC(=O)O 0 SMIT09029 MOL007631 itcm_i_3926 3927 siamenoide i 126105-12-2 71307460 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C 0 SMIT11222 MOL010152 itcm_i_3927 3928 vulgaxanthin-i 904-62-1 135438599 C\1[C@H](NC(=C/C1=C/C=N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O C1C(NC(=CC1=CC=NC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O 0 SMIT08335 MOL006767 itcm_i_3928 3929 protoerubosideb C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09671 MOL008366 itcm_i_3929 3930 7beta-[3-ethyl-cis-crotonoyloxy]-5,6-dehydro-3,14-dehydro-z-notonipetralactone [H][C@@]%10(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2O[C@H](CC[C@@H](C)[C@@]3(C)CC[C@]8(C)CC3C[C@@H](O)[C@@]9(C)[C@]/7([H])CC[C@H](O[C@]5([H])O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H](O)[C@H]5OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C7=C\C[C@@]89[H])C(C)(C)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT11090 MOL010011 itcm_i_3930 3931 arachidonicacid 506-32-1 444899 CHEMBL15594 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O 0 SMIT14360 TCMID_I_1599 itcm_i_3931 3932 silybin 22888-70-6 31553 CHEMBL431701 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT08887 TCMID_I_19879 MOL007450 itcm_i_3932 3933 beta-mallinene SMIT18717 TCMID_I_24870 itcm_i_3933 3934 silicon TCMID_I_23471 itcm_i_3934 3935 oktadekan 593-45-3 11635 CCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC 0 SMIT03828 MOL001394 itcm_i_3935 3936 limetin 487-06-9 2775 CHEMBL481049 COC1=CC2=C(C=CC(=O)O2)C(=C1)OC COC1=CC2=C(C=CC(=O)O2)C(=C1)OC 2 SMIT06554 MOL004678 itcm_i_3936 3937 capilarin SMIT02341 TCMID_I_24908 itcm_i_3937 3938 carpaine 3463-92-1 442630 C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C 0 SMIT09796 TCMID_I_3218 MOL008514 itcm_i_3938 3939 (25s)-inokosterone 19595-18-7 12358616 C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO 0 SMIT15947 cf_4366 TCMID_I_11067 itcm_i_3939 3940 yadanzioside g 95258-17-6 6436228 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09415 TCMID_I_22850 MOL008087 itcm_i_3940 3941 hexadecyl 3-methylbutanoate 55334-36-6 568511 CCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCOC(=O)CC(C)C 0 SMIT07496 MOL005784 itcm_i_3941 3942 l-alpha-palmitin 542-44-9 14900 CHEMBL1078140 CCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT03728 MOL001281 itcm_i_3942 3943 citraurin beta 650-69-1 9845703 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C 0 SMIT03294 TCMID_I_30792 MOL000765 itcm_i_3943 3944 3-cyanopropanamide 61892-68-0 3017295 C(CC(=O)N)C#N C(CC(=O)N)C#N 0 SMIT13538 MOL012808 itcm_i_3944 3945 evobioside 79435-42-0 157517 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT05911 MOL003909 itcm_i_3945 3946 cyclolinopeptide i 636981 CHEMBL3785429 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C 4 SMIT07423 TCMID_I_4513 MOL005699 itcm_i_3946 3947 p-coumaric acid TCMID_I_23281 MOL000771 itcm_i_3947 3948 mesaconitine TCMID_I_13787 MOL002089 itcm_i_3948 3949 vitrofolal c 10361525 CHEMBL515799 COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC 3 SMIT12770 TCMID_I_22576 MOL011940 itcm_i_3949 3950 blespirol 102440970 COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O 4 SMIT07485 cf_411 TCMID_I_2504 MOL005773 itcm_i_3950 3951 hmo CC(C)/C1=C/C[C@](C)(O)[C@H](O)C1 0 SMIT06788 MOL004957 itcm_i_3951 3952 euphoscopin j 126239-90-5 CC(=O)OC3CC(=O)C(C)(C)/C=C\C(C)C(O)C2(OC(C)=O)CC(C)C(OC(=O)c1ccccc1)C2/C=C3/C 1 SMIT14062 MOL013411 itcm_i_3952 3953 13z-octadecenoic acid 13126-39-1 5312441 CCCC/C=C\CCCCCCCCCCCC(=O)O CCCCC=CCCCCCCCCCCCC(=O)O 0 SMIT13126 MOL012365 itcm_i_3953 3954 cirsilineol 41365-32-6 162464 CHEMBL487213 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O 3 SMIT08849 TCMID_I_3741 MOL007405 itcm_i_3954 3955 11-hydroxynoracronycine 27067-70-5 5378702 CHEMBL447169 CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C 3 SMIT10015 MOL008792 itcm_i_3955 3956 poriol 14348-16-4 301798 CHEMBL484640 CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O 2 SMIT13195 MOL012444 itcm_i_3956 3957 supraene 111-02-4 638072 CHEMBL458402 CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C 0 SMIT03911 MOL001506 itcm_i_3957 3958 neryl propionate 105-91-9 5365982 CCC(=O)OC/C=C(/C)\CCC=C(C)C CCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT04699 TCMID_I_15506 MOL002472 itcm_i_3958 3959 solanaviol C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08812 TCMID_I_37259 MOL007363 itcm_i_3959 3960 ginsenoside r0 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT13096 MOL012330 itcm_i_3960 3961 5-hydroxyoxindole 3416-18-0 76955 CHEMBL3093623 C1C2=C(C=CC(=C2)O)NC1=O C1C2=C(C=CC(=C2)O)NC1=O 1 SMIT04131 MOL001766 itcm_i_3961 3962 stigmasterol 3-o-beta-d-glucopyranoside 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02834 TCMID_I_26925 MOL000185 itcm_i_3962 3963 12-decylheneicosane COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10711 MOL009602 itcm_i_3963 3964 3-o-β-d-galactopyranosyl-(1->2)-β-d-glucuronopyranosyl-gypsogenin-28-o-β-d-xylopyranosyl(1->4)-[β-d-6-o-acetylglucopyranosyl(1->3)]-α-l-rhamnopyranosyl(1->2)-β-d-fucopyranoside CC(=O)OC[C@H]%11O[C@@H](O[C@@H]%10[C@@H](C)[C@H](O[C@H]1[C@H](C)OC[C@@H](O)[C@@H]1O)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC(=O)[C@]39CCC(C)(C)C[C@H]3/C8=C/C[C@@H]7[C@@]6(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(C=O)[C@@H]6CC[C@@]7(C)[C@]8(C)CC9)[C@@H]%10O)C(O)[C@@H](O)[C@@H]%11O 0 cf_3350 itcm_i_3964 3965 asiaticoside-b 125265-68-1 74962739 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)O)O)C)(C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)O)O)C)(C)C)O)O)O)CO)O)O)O 0 SMIT08773 TCMID_I_29687 MOL007311 itcm_i_3965 3966 eleutheroside i 73981674 CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O 0 cf_1577 TCMID_I_6754 itcm_i_3966 3967 hydroxy evodiamine SMIT01936 TCMID_I_23906 itcm_i_3967 3968 thladioside h1 C[C@@H]9O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1OC(=O)[C@]28CCC(C)(C)C[C@@H]2/C7=C/C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@](C)(C=O)[C@H]5CC[C@@]6(C)[C@]7(C)CC8)[C@H](O)[C@H](O)[C@H]9O[C@@H]%11OC[C@@H](O)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]%11O 0 SMIT04580 TCMID_I_32062 MOL002315 itcm_i_3968 3969 spinastenol C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11868 MOL010900 itcm_i_3969 3970 4-o-methylpaeoniflorin 46882921 CHEMBL1079202 C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)OC 1 SMIT08816 TCMID_I_33122 MOL007368 itcm_i_3970 3971 5-hydroxy-7,4'-dimethoxyflavanon 5128-44-9 5281601 CHEMBL350958 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT07603 MOL005911 itcm_i_3971 3972 notoginsenoside g 10350931 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT16939 cf_4829 TCMID_I_15816 itcm_i_3972 3973 secologanoside 7-methylester C=CC1C(CC(=O)OC)/C(C(=O)O)=C\O[C@H]1OO[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O 0 SMIT05164 MOL003020 itcm_i_3973 3974 dodecene-1 112-41-4 8183 CHEMBL1872885 CCCCCCCCCCC=C CCCCCCCCCCC=C 0 SMIT02235 TCMID_I_24674 itcm_i_3974 3975 pjs-1 14162-53-9 14189384 CHEMBL510111 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT13277 TCMID_I_30236 MOL012531 itcm_i_3975 3976 heptaphylline 17750-35-5 5318015 CHEMBL1689799 CC(=CCC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)C CC(=CCC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)C 3 SMIT04731 TCMID_I_9409 MOL002510 itcm_i_3976 3977 dihydroresveratrol 58436-28-5 185914 CHEMBL111234 C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O 2 SMIT10866 TCMID_I_5699 MOL009782 itcm_i_3977 3978 (2r)-2-methyloxolan-3-one 7060522 C[C@@H]1C(=O)CCO1 CC1C(=O)CCO1 0 SMIT09896 MOL008652 itcm_i_3978 3979 thymidine TCMID_I_21343 itcm_i_3979 3980 tricin 520-32-1 5281702 CHEMBL454320 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 cf_6457 TCMID_I_21573 MOL002083 itcm_i_3980 3981 neophytadiene 504-96-1 10446 CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C 0 SMIT03907 cf_7247 TCMID_I_32452 MOL001502|MOL002066 itcm_i_3981 3982 trifloroside_qt 53823-10-2 101688128 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT05293 MOL003168 itcm_i_3982 3983 methyl-2alpha, 3alpha, 28-trihydroxyuran-12-en-28-oate SMIT18709 TCMID_I_24856 itcm_i_3983 3984 pramoxine 140-65-8 4886 CHEMBL1198 CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 1 SMIT10796 MOL009706 itcm_i_3984 3985 1-methyl-2-(z)-8-tetradecenyl-4(1h)-quinolone CCCCC/C=C\CCCCCCCc2cc(=O)c1ccccc1n2C 2 SMIT16718 cf_5368 TCMID_I_14737 itcm_i_3985 3986 ajugamarin a2 122587-82-0 14356994 CHEMBL1813872 C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C)COC(=O)C 0 SMIT14207 TCMID_I_802 itcm_i_3986 3987 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone 22255-13-6 5481224 CHEMBL464507 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT03482 MOL000998 itcm_i_3987 3988 (2s)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 157414-03-4 197678 CHEMBL590635 CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C 2 SMIT06656 MOL004805 itcm_i_3988 3989 abrin 1393-62-0 160511 CHEMBL552941 CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 2 SMIT02316 TCMID_I_24850 itcm_i_3989 3990 (1s,2r)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid 21602019 C1=CC(=C(C=C1[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O 2 SMIT12490 MOL011617 itcm_i_3990 3991 (1r,2s,4r)-1-ethyl-1-methyl-2,4-bis(1-methylethyl)cyclohexane 515-12-8 12309447 CC[C@@]1(CC[C@H](C[C@H]1C(C)C)C(C)C)C CCC1(CCC(CC1C(C)C)C(C)C)C 0 SMIT09560 MOL008244 itcm_i_3991 3992 chryseriol 491-71-4 5280666 CHEMBL214321 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT05184 TCMID_I_23360 MOL003044 itcm_i_3992 3993 atratoglaucoside,a_qt C[C@@]35O/C=C\4CCC2[C@@H](C/C=C\1C[C@@H](O)CCC12)C(=O)OC(CO3)C45 0 SMIT08415 MOL006875 itcm_i_3993 3994 12-epirockogenin 167555 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 0 SMIT15269 TCMID_I_7007 itcm_i_3994 3995 1-methyl-acetylshikonin COc1c([C@@H](C/C=C(C)\C)OC(C)=O)cc(O)c2c(=O)ccc(=O)c12 1 SMIT16529 cf_6212 TCMID_I_14113 itcm_i_3995 3996 catapol_qt 2415-24-9 91520 CHEMBL513223 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT04999 MOL002820 itcm_i_3996 3997 bueropyridinium a C[C@]3(O)C[C@@H](O)c2cc[n+]([C@@H](Cc1ccc(O)cc1)C(=O)[O-])cc23 2 SMIT14517 cf_5684 TCMID_I_2713 itcm_i_3997 3998 1,8-dimethylnaphthalene 569-41-5 11287 CC1=C2C(=CC=CC2=CC=C1)C CC1=C2C(=CC=CC2=CC=C1)C 2 SMIT06845 MOL005022 itcm_i_3998 3999 2-nitrobenzoic acid 552-16-9 11087 CHEMBL114719 C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-] C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-] 1 SMIT12038 MOL011088 itcm_i_3999 4000 cis-resveratrol 61434-67-1 1548910 CHEMBL87333 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O 2 SMIT03678 MOL001229 itcm_i_4000 4001 hexadienal 73506-81-7 8901 CC=CC=CC=O CC=CC=CC=O 0 SMIT05196 MOL003060 itcm_i_4001 4002 leptodactylone 61899-44-3 442134 CHEMBL595334 COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC 2 SMIT13018 MOL012231 itcm_i_4002 4003 tereben 586-62-9 11463 CHEMBL454697 CC1=CCC(=C(C)C)CC1 CC1=CCC(=C(C)C)CC1 0 SMIT02903 MOL000264 itcm_i_4003 4004 styracin 122-69-0 1550890 CHEMBL1095954 C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 2 SMIT05801 TCMID_I_20401 MOL003781 itcm_i_4004 4005 n-trans-feruloyl-3-methoxytyramine-4'-o-Β-d-glucopyranoside COc3cc(/C=C/C(=O)NCCc2ccc(OC1OC(CO)C(O)C(O)C1O)c(OC)c2)ccc3O 2 SMIT13269 MOL012523 itcm_i_4005 4006 3-o-Α-l-rhamnopyranosyl (1?)-Α-l-arabino-pyranosyl-3Β,23-dihydroxylup-Δ20(29)-en-28-oic-acid SMIT17444 TCMID_I_18671 itcm_i_4006 4007 1,2,3-trimethoxy-benzene 634-36-6 12462 COC1=C(C(=CC=C1)OC)OC COC1=C(C(=CC=C1)OC)OC 1 SMIT18616 TCMID_I_24445 itcm_i_4007 4008 methylpentacosanoate 55373-89-2 41431 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT13857 MOL013166 itcm_i_4008 4009 dibutylamine 111-92-2 8148 CHEMBL3184528 CCCCNCCCC CCCCNCCCC 0 SMIT06395 MOL004475 itcm_i_4009 4010 desacetyl asperulosidic acid_qt 14259-55-3 12315350 C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT10665 MOL009548 itcm_i_4010 4011 azuleno(4,5-b)furan-2(3h)-one, 4-(acetyloxy)-3a,4,5,6,6a,7,9a,9b-octahydro-6-hydroxy-6,9-dimethyl-3-methylene-, (3ar-(3aalpha,4alpha,6alpha,6aalpha,9aalpha,9bbeta))- 20482-33-1 174867 CHEMBL190755 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)C(=C)C(=O)O3 CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C(=C)C(=O)O3 0 SMIT10130 MOL008924 itcm_i_4011 4012 (e)-7-(1,3-benzodioxol-5-yl)-1-piperidino-hept-6-en-1-one 583-34-6 10244953 CHEMBL324315 C1CCN(CC1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3 1 SMIT05033 MOL002863 itcm_i_4012 4013 lygodin SMIT18502 TCMID_I_24033 itcm_i_4013 4014 (2ar,2's,4r,4'r,5's,6as,6bs,8as,8br,9s,11ar,12ar,12br)-4,4'-dihydroxy-5',6a,8a,9-tetramethylicosahydro-1h-spiro[pentaleno[2,1-a]phenanthrene-10,2'-pyran]-8(2h)-one COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09852 MOL008590 itcm_i_4014 4015 emodin-8-o-beta-d-glucopyranoside_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT08754 MOL007288 itcm_i_4015 4016 dehydeoacetic acid 520-45-6 122903 CC1=CC(=O)C(C(=O)O1)C(=O)C CC1=CC(=O)C(C(=O)O1)C(=O)C 0 SMIT11529 MOL010483 itcm_i_4016 4017 palmitonitrile 629-79-8 69424 CHEMBL1952291 CCCCCCCCCCCCCCCC#N CCCCCCCCCCCCCCCC#N 0 SMIT10813 MOL009725 itcm_i_4017 4018 glucodichotomine,b_qt C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT09092 MOL007712 itcm_i_4018 4019 senkyunolide-q 142235-81-2 CCCC=c1oc(=O)c2c1CCC(C(=O)CCC)[C@H]2O 0 SMIT04408 MOL002104 itcm_i_4019 4020 7beta-senecioyloxyoplopa-3(14)z,8(10)-dien-2-one [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11085 MOL010006 itcm_i_4020 4021 exaltolide 106-02-5 235414 CHEMBL3560504 C1CCCCCCCOC(=O)CCCCCC1 C1CCCCCCCOC(=O)CCCCCC1 0 SMIT06003 TCMID_I_7671 MOL004016 itcm_i_4021 4022 1-acetyl-4-isopropenylcyclopentene 2704-76-9 12634575 CC(=C)C1CC=C(C1)C(=O)C CC(=C)C1CC=C(C1)C(=O)C 0 SMIT00876 TCMID_I_440 MOL001209 itcm_i_4022 4023 kudinoside j_qt C[C@H](O)/C=I/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H](CO)O[C@H](CO)C(C)O 0 SMIT08122 MOL006517 itcm_i_4023 4024 kaempferol TCMID_I_12017 MOL000422 itcm_i_4024 4025 p-methylanisole 104-93-8 7731 CHEMBL154155 CC1=CC=C(C=C1)OC CC1=CC=C(C=C1)OC 1 SMIT11710 MOL010704 itcm_i_4025 4026 (3r) -2', 3' -dihydroxy-7, 4' -dimethoxyisoflavone SMIT18608 TCMID_I_24416 itcm_i_4026 4027 rugosin e 84744-51-4 16129738 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)C(C(C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 9 SMIT11715 cf_4199 TCMID_I_19043 MOL010710 itcm_i_4027 4028 (?-epicatechin-pentaacetate 20194-41-6 5317058 CHEMBL2408677 CC(=O)O[C@@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C 2 SMIT15253 TCMID_I_6866 itcm_i_4028 4029 methyl 2,3,4,6-tetra-o-galloyl-Β-d-glucopyra-noside 6325685 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT16719 TCMID_I_14738 itcm_i_4029 4030 folinicacid 149436 C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 2 SMIT15404 TCMID_I_7852 itcm_i_4030 4031 isothiazole, trimethyl- CC1=C(SN=C1C)C CC1=C(SN=C1C)C 1 SMIT05188 MOL003052 itcm_i_4031 4032 3Β-hydroxy-29-norcycloart-24-one 10622467 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=O)C(C)C)C 0 SMIT15894 TCMID_I_10538 itcm_i_4032 4033 cerebrosid [H][C@@]3([C@@H](C)CC/C=C(C)/C)CC[C@]4(C)C2CC[C@]1([H])C(C)(C)[C@@H](O)CC[C@]1(C)C2CC[C@@]34C 0 SMIT05725 MOL003694 itcm_i_4033 4034 [(2r,4r)-4-acetyloxypentan-2-yl] acetate 7371-86-0 139007 CC(CC(C)OC(=O)C)OC(=O)C CC(CC(C)OC(=O)C)OC(=O)C 0 SMIT11157 MOL010086 itcm_i_4034 4035 tembetarine 18446-73-6 167718 C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C 2 SMIT10021 MOL008798 itcm_i_4035 4036 12β-acetoxy-3β-hydroxy-24,25,26,27-tetranorcycloart-7-en-23,16β-olide 3-o-β-d-xylopyranoside CC(=O)O[C@@H]4C[C@@]27[C@@H]6CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)/C(=C/C[C@H]2[C@]5(C)C[C@@H]3OC(=O)C[C@@H](C)[C@H]3[C@@]45C)C67 0 cf_5031 itcm_i_4036 4037 (5r,8s,8as)-5-isopropenyl-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulene 24766093 C[C@H]1CC[C@H](CC2=C(CC[C@@H]12)C)C(=C)C 0 SMIT12962 MOL012167 itcm_i_4037 4038 panasinsanol b 109785-99-1 131039 C[C@]12CCCC(C13CC([C@@H]3CC2)(C)C)(C)O CC1(CC23C1CCC2(CCCC3(C)O)C)C 0 cf_4682 TCMID_I_16578 itcm_i_4038 4039 1-formyl-beta-carboline 20127-63-3 5317375 CHEMBL2171348 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C=O C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C=O 3 SMIT19189 TCMID_I_30971 itcm_i_4039 4040 luteolin-7-o-rutinoside 14032966 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H](C([C@@H]([C@@H](O5)CO)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O 3 SMIT02172 TCMID_I_24531 itcm_i_4040 4041 peiminoside_qt CCC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]4(C)[C@@H]2CC[C@@H]3/C=C\[C@H](O)[C@]34C 0 SMIT06374 MOL004453 itcm_i_4041 4042 cosmossiin SMIT18622 TCMID_I_24462 itcm_i_4042 4043 4-methoxycinnamic acid itcm_i_4043 4044 1,3,5-tri-o-caffeoyl quinic acid O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]4C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]4O 3 cf_1026 itcm_i_4044 4045 calceolarioside a 84744-28-5 5273566 CHEMBL481635 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O 2 SMIT08254 MOL006682 itcm_i_4045 4046 denudaquinol 1189105-40-5 102025310 CC(=CCC/C(=C/CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C)C CC(=CCCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C)C 1 SMIT12927 TCMID_I_29454 MOL012127 itcm_i_4046 4047 isoeruboside_b_qt 72994-87-7 194485 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 0 SMIT13899 MOL013214 itcm_i_4047 4048 (5r)-5-(benzyl)hydantoin 3530-82-3 73565 CHEMBL1914996 C1=CC=C(C=C1)CC2C(=O)NC(=O)N2 C1=CC=C(C=C1)CC2C(=O)NC(=O)N2 1 SMIT13642 MOL012924 itcm_i_4048 4049 dhnq 475-38-7 10141 CHEMBL274056 C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O 1 SMIT12943 MOL012145 itcm_i_4049 4050 5,6,3',4'-tetrahydroxy-7-methoxyflavone 22384-63-0 31161 CHEMBL476314 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O 3 SMIT19498 TCMID_I_32036 itcm_i_4050 4051 methyl (13s,14r)2Α,3Α,24-trihydroxy-13,14-cyclo-oleana-11-en-28-oate SMIT16732 TCMID_I_14775 itcm_i_4051 4052 9,10-dihydrophenanthrene 776-35-2 13058 CHEMBL2407181 C1CC2=CC=CC=C2C3=CC=CC=C31 C1CC2=CC=CC=C2C3=CC=CC=C31 2 SMIT05899 MOL003897 itcm_i_4052 4053 dinethylsecologanoside_qt 25488-59-9 384877 CHEMBL476709 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC 2 SMIT05262 MOL003129 itcm_i_4053 4054 germacrene d 23986-74-5 5317570 C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C CC1=CCCC(=C)C=CC(CC1)C(C)C 0 SMIT05260 TCMID_I_8343 MOL003127 itcm_i_4054 4055 marioside 146713-93-1 10411827 C[C@@]12CCC(=CC[C@H]1[C@H](C[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)OC)C(=O)OC CC12CCC(=CCC1C(CC2OC3C(C(C(C(O3)CO)O)O)O)CC(=O)OC)C(=O)OC 0 SMIT10267 TCMID_I_13560 MOL009086 itcm_i_4055 4056 aristolochic acid Ⅶa 1941 CHEMBL600828 COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O 3 SMIT13151 MOL012394 itcm_i_4056 4057 uteolin-4'-o-neohesperiodoside C[C@H]5O[C@@H](O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc4ccc(c3cc(=O)c2c(O)cc(O)cc2o3)cc4O)[C@@H](O)[C@H](O)[C@H]5O 3 SMIT08380 MOL006818 itcm_i_4057 4058 prim-o-gluco sylcimifogin 14034912 CHEMBL1734606 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 SMIT18516 TCMID_I_24075 itcm_i_4058 4059 Α-cubebene 442359 C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C 0 SMIT14806 TCMID_I_4304 itcm_i_4059 4060 hexaacetyl-6-vaniloyl catalpol COc5cc(C(=O)O[C@H]3[C@@H]2/C=C\O[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C2[C@@]4(COC(C)=O)O[C@@H]34)ccc5OC(C)=O 1 cf_2858 TCMID_I_9476 itcm_i_4060 4061 senkyunolide l 114586-51-5 13965754 CCC/C=C\1/C2=C(C(C(CC2)O)Cl)C(=O)O1 CCCC=C1C2=C(C(C(CC2)O)Cl)C(=O)O1 0 SMIT17673 TCMID_I_19726 MOL011771 itcm_i_4061 4062 zinc02539267 80192-48-9 5370098 CC(CC=C)/C=C(\C)/C=O CC(CC=C)C=C(C)C=O 0 SMIT05101 MOL002952 itcm_i_4062 4063 achyranthoside e 182322-57-2 85118552 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT13242 MOL012493 itcm_i_4063 4064 przewaquinone f 96839-31-5 126073 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4CO)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4CO)O 2 SMIT08581 TCMID_I_17999 MOL007071 itcm_i_4064 4065 13β,17β-epoxyalisol a 24-acetate CC(=O)O[C@H]([C@@H](O)C[C@@H](C)[C@]45CC[C@]3(C)[C@@]2(C)CC[C@H]1C(C)(C)C(=O)CC[C@]1(C)[C@@H]2[C@@H](O)C[C@@]34O5)C(C)(C)O 0 cf_6068 TCMID_I_7050 itcm_i_4065 4066 apds 2179-59-1 16591 CHEMBL3187351 CCCSSCC=C CCCSSCC=C 0 SMIT09041 MOL007648 itcm_i_4066 4067 12β-acetoxy-3β-hydroxy-24,25,26,27-tetranorcycloartan-23,16β-olide 3-o-β-d-xylopyranoside CC(=O)O[C@@H]4C[C@@]27[C@@H]6CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)[C@@H](CC[C@H]2[C@]5(C)C[C@@H]3OC(=O)C[C@@H](C)[C@H]3[C@@]45C)C67 0 cf_5030 itcm_i_4067 4068 beta-sitosterol-3-o-beta-d-xylopyranoside CC[C@@H](CCC(C)C4CCC5C3C/C=C\2C[C@@H](OC1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)C3CC[C@]45C)C(C)C 0 SMIT05878 TCMID_I_31938 MOL003868 itcm_i_4068 4069 dammar-20 (22) z, 24-di-ene-3β,6α,12β-triol C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2[C@@H](O)C[C@]34C 0 cf_6997 itcm_i_4069 4070 notoginsenoside j 85212136 CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C 0 SMIT16942 cf_4832 TCMID_I_15819 itcm_i_4070 4071 kudinoside b 101999882 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)CC(C7=C8C(C9(CCC8(CCC73C)C(=O)O9)C)(C)O)O)C)C 0 SMIT08119 TCMID_I_12296 MOL006514 itcm_i_4071 4072 ammiol 668-10-0 621572 COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO 3 SMIT06019 TCMID_I_1066 MOL004034 itcm_i_4072 4073 ajugalactone 42975-12-2 181744 CHEMBL2087160 CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C CCC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(C(=O)CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C 0 SMIT09146 TCMID_I_794 MOL007771 itcm_i_4073 4074 scabioside f SMIT19560 TCMID_I_19431 itcm_i_4074 4075 chikusetsu saponin v methyl ester 101669622 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT14640 TCMID_I_3525 itcm_i_4075 4076 3-((3r,4r,5r,8s,9r,10r,13r,14r,15r)-3-(3-hydroxyprop-1-en-2-yl)-4,9,10,13-tetramethyl-15-(prop-1-en-2-yl)hexadecahydro-1h-cyclopenta[a]phenanthren-4-yl)propanoic acid O=C/3/C=C\C(O)(CCO[C@@H]2O[C@H](COC(=O)CC/1(O)/C=C\C(=O)\C=C1)[C@@H](O)[C@H](O)[C@H]2O)\C=C3 0 SMIT07972 MOL006330 itcm_i_4076 4077 o-acetyl-beta-amyrin 1616-93-9 92156 CHEMBL489760 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT02977 MOL000362 itcm_i_4077 4078 dipsacoside b itcm_i_4078 4079 ganoderic acid l 102607-24-9 101600071 CC(CC(=O)CC(C)([C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)O)C(=O)O CC(CC(=O)CC(C)(C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)O)C(=O)O 0 SMIT12131 MOL011200 itcm_i_4079 4080 chondroitin sulfate 9007-28-7 24766 itcm_i_4080 4081 metronidazole 443-48-1 4173 itcm_i_4081 4082 nardosinone 23720-80-1 168136 CHEMBL1933702 C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C 0 SMIT11571 TCMID_I_15266 MOL010540 itcm_i_4082 4083 (5r,10s,13r,14r,17r)-17-[(e,2r)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 104700-97-2 73082616 CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12178 MOL011251 itcm_i_4083 4084 datuarmeteloside a C1CC[C@]2([C@@](C1=O)([C@@H]1[C@H]([C@H]3[C@@H]2O3)[C@H]2[C@@]([C@H](C1)O)([C@H](CC2)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O SMIT12369 MOL011484 itcm_i_4084 4085 butyl mustard oil 592-82-5 11613 CHEMBL1814588 CCCCN=C=S CCCCN=C=S 0 SMIT13734 MOL013028 itcm_i_4085 4086 omolic acid-28-o-Β-d-glucopyranoside CCCCCCCCCCCC(=O)O[C@@]34C[C@@H](C)[C@]12/C=C(C)\[C@H](OC(=O)[C@@H](C)C(C)C)[C@@]1(O)[C@H](O)/C(C)=C\C(C2O)[C@@H]3C4(C)C 0 SMIT07572 MOL005878 itcm_i_4086 4087 kushenol p 10742453 CHEMBL519277 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC 2 cf_3611 TCMID_I_12365 itcm_i_4087 4088 ardisianoside f_qt 160824-52-2 [H][C@@]9(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC[C@]5(C)[C@]3([H])C[C@@](C)(CO)CC[C@]3(CO)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)C[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](C=C)C[C@H]9O 0 SMIT11899 MOL010936 itcm_i_4088 4089 methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate 10911621 CHEMBL352400 COCC1=CC=C(N1CCCC(=O)OC)C=O 1 SMIT11371 MOL010312 itcm_i_4089 4090 procyanidin b1-6-c-Β-d-glucopyranoside 21637580 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 SMIT17310 TCMID_I_17864 itcm_i_4090 4091 3,5-di-o-caffeoylquinic acid 2450-53-5 6474310 CHEMBL249447 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O 2 SMIT08109 TCMID_I_41369 MOL006502 itcm_i_4091 4092 cubenol 21284-22-0 11770062 CHEMBL3120655 C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)O)C(C)C CC1CCC(C2C1(CCC(=C2)C)O)C(C)C 0 SMIT08942 TCMID_I_32547 MOL007528 itcm_i_4092 4093 nca 98-92-0 936 CHEMBL1140 C1=CC(=CN=C1)C(=O)N C1=CC(=CN=C1)C(=O)N 1 SMIT03369 MOL000857 itcm_i_4093 4094 oleanolic acid-3-o-Β-d-glucuronopyranoside_qt 25728252 C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 SMIT04035 MOL001655 itcm_i_4094 4095 polyfuroside_qt 108886-03-9 [H][C@@]%10(O[C@H]8[C@H](O)CO[C@@](C)(O[C@@H]7[C@H](O)[C@@H](O)[C@]([H])(O[C@H]6CC[C@@]1(C)/C(=C\C[C@]2([H])[C@]1([H])CC[C@@]5(C)[C@@]2([H])C[C@]4([H])O[C@](O)(CC[C@@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)[C@@]45[H])C6)O[C@@H]7CO)[C@@H]8O[C@]9([H])O[C@H](CO)C[C@H](O)[C@H]9O)OC[C@@H](O)C[C@H]%10O 0 SMIT11455 MOL010403 itcm_i_4095 4096 4,7-dimethylindan 6682-71-9 23151 CC1=C2CCCC2=C(C=C1)C CC1=C2CCCC2=C(C=C1)C 1 SMIT09630 MOL008323 itcm_i_4096 4097 cepharadione b 55610-02-1 189151 CHEMBL396085 CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O 3 SMIT08505 TCMID_I_3409 MOL006978 itcm_i_4097 4098 bb_nc-1530 677114 CHEMBL388863 C1C[C@H]2C(=O)NC3=CC=CC=C3C(=O)N2C1 1 SMIT04189 MOL001835 itcm_i_4098 4099 4,7-dihydroxy-1-p-hydroxybenzyl-2-methoxy-9,10-dihydrophenanthrene CCCCCCCCC/C(O)=C/C(=O)CCc1ccc(O)c(OC)c1 1 SMIT07480 MOL005768 itcm_i_4099 4100 gentirigeoside e 44422968 CHEMBL267683 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CCC6C3(CCC6C7(CC(C(C(O7)(C)C)O)O)C(=O)O)C)C)C 0 SMIT05279 MOL003150 itcm_i_4100 4101 mukurozi-saponin e1 87733-78-6 [H][C@@]8(O[C@@H]7[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C\3[C@]2([H])CC(C)(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@]6(C)CO)[C@@H]7O)OCC(OC(C)=O)[C@H](O)[C@H]8O 0 SMIT11407 MOL010351 itcm_i_4101 4102 hypaconine 63238-68-6 101671038 CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)COC 0 SMIT18677 TCMID_I_24701 itcm_i_4102 4103 zeatin 1637-39-4 449093 CHEMBL525239 C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO CC(=CCNC1=NC=NC2=C1NC=N2)CO 2 cf_3197 TCMID_I_22959 MOL005031 itcm_i_4103 4104 delta-terpineol 7299-42-5 81722 CC(C)(C1CCC(=C)CC1)O CC(C)(C1CCC(=C)CC1)O 0 SMIT02877 TCMID_I_25205 MOL000233 itcm_i_4104 4105 3-acetylpomolic acid 15914-62-2 O=C(O)/C\5=N/[C@H](C(=O)O)C/C(/C=C/N4c3cc(O[C@H]2O[C@@H](COC(=O)/C=C/c1ccc(O)cc1)[C@H](O)[C@@H](O)[C@@H]2O)c(O)cc3C[C@@H]4C(=O)O)=C5 2 SMIT06960 MOL005161 itcm_i_4105 4106 mesaconate 498-24-8 638129 C/C(=C\C(=O)O)/C(=O)O CC(=CC(=O)O)C(=O)O 0 SMIT08673 MOL007189 itcm_i_4106 4107 pomolic acid-28-o-β-d-glucopyranoside C[C@@H]6CC[C@]5(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]34C)[C@H]5[C@]6(C)O 0 cf_2024 itcm_i_4107 4108 azole 109-97-7 8027 CHEMBL16225 C1=CNC=C1 C1=CNC=C1 1 SMIT08996 MOL007587 itcm_i_4108 4109 tricin-7-o-beta-d-lucopyranoside 32769-01-0 5322022 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT04392 MOL002084 itcm_i_4109 4110 8(14),15-isopimaradien-3Β,19-diol SMIT16057 TCMID_I_11591 itcm_i_4110 4111 3-(2-furyl)-2-methyl-acrolein 874-66-8 6210220 C/C(=C\C1=CC=CO1)/C=O CC(=CC1=CC=CO1)C=O 1 SMIT13116 MOL012353 itcm_i_4111 4112 4-allyl-2-meth-oxyphenyl 2-methylbutanoate CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11482 MOL010431 itcm_i_4112 4113 limene 495-62-5 3033866 CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1 CC1=CCC(=C(C)CCC=C(C)C)CC1 0 SMIT09290 MOL007948 itcm_i_4113 4114 3-o-acetyl-glycyrrhetinicacid SMIT14141 TCMID_I_403 itcm_i_4114 4115 cimidahurine 157414-08-9 5315869 C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O 1 SMIT12871 TCMID_I_3653 MOL012058 itcm_i_4115 4116 quinatic acid 119863-89-7 14191225 C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)O 0 SMIT01110 TCMID_I_18404 MOL010806 itcm_i_4116 4117 6'-feruloylnodakenin 131623-14-8 6439317 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O 3 SMIT12789 MOL011962 itcm_i_4117 4118 n-hexadecane-d34 itcm_i_4118 4119 propyleneglycol monoleate 5365625 CCCCCCCCC/C=C\CCCCCCC(=O)OCCCO CCCCCCCCCC=CCCCCCCC(=O)OCCCO 0 SMIT07510 MOL005802 itcm_i_4119 4120 rhein-8-o-Β-d-glucopyranoside SMIT17457 TCMID_I_18746 itcm_i_4120 4121 3-oxo-t-cadinol C/C2=C/[C@H]1C(C(C)C)CC[C@](C)(O)[C@H]1CC2=O 0 SMIT03556 MOL001078 itcm_i_4121 4122 Β-d-xylopyranosyl-(1?)-Α-d-glucopyranosyl-(1?)-Β-d-glucopyranoside SMIT18239 TCMID_I_22809 itcm_i_4122 4123 25-o-acetylcimigenol-3-o-beta-d-glc(1-2)beta-d-xylopyranoside_qt CCC[C@H]8OC7(CC6(C)CCC15CC14CC[C@@H](OC2OCC(O)C(O)[C@H]2OC3OC(CO)C(O)C(O)C3O)C(C)(C)[C@H]4CCC5C6(C)C7O)OC8[C@@](C)(C)OC(C)=O 0 SMIT12828 MOL012011 itcm_i_4123 4124 ramalic acid 500-37-8 5320886 CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O 2 SMIT07154 TCMID_I_31900 MOL005382 itcm_i_4124 4125 3-vinyl-1,2-dithia-5-cyclohexene C=C[C@H]1C/C=C\SS1 0 SMIT18179 cf_1748 TCMID_I_22499 itcm_i_4125 4126 sesquipinsapol b 155969-63-4 101767126 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@@H](CO)[C@@H](CC4=CC(=C(C=C4)O)OC)CO COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO 3 SMIT10357 MOL009193 itcm_i_4126 4127 4-methyl-1,2,3-trithiane 5319805 CC1CCSSS1 CC1CCSSS1 0 cf_5657 TCMID_I_14785 MOL007617 itcm_i_4127 4128 ginsenoside rg5_qt 186763-78-0 11550001 CHEMBL400244 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C 0 SMIT07166 MOL005401 itcm_i_4128 4129 morin TCMID_I_14963 MOL000737 itcm_i_4129 4130 aucubin 479-98-1 91458 CHEMBL514882 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT04994 TCMID_I_2004 MOL002813 itcm_i_4130 4131 phph 92-52-4 7095 CHEMBL14092 C1=CC=C(C=C1)C2=CC=CC=C2 C1=CC=C(C=C1)C2=CC=CC=C2 2 SMIT06540 MOL004655 itcm_i_4131 4132 3-epi-lupenyl acetate C=C(C)[C@@H]4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@](C)(OC(C)=O)C(C)(C)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT03548 MOL001070 itcm_i_4132 4133 (2r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chroman-4-one 278614-44-1 c1cc(ccc1[C@H]2CC(=O)c3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O)O)O)O 2 SMIT13288 MOL012544 itcm_i_4133 4134 (+)-ledol 577-27-5 11074994 CHEMBL3120648 C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC[C@]2(C)O CC1CCC2C1C3C(C3(C)C)CCC2(C)O 0 SMIT03824 MOL001388 itcm_i_4134 4135 protocatechic acid SMIT02169 TCMID_I_24517 itcm_i_4135 4136 centauroside_qt C=CC1[C@@H](O)O/C=C(C(=O)OC)\C1C/C=C(C=O)/[C@H]2/C(C(=O)OC)=C\O[C@@H](O)C2C=C 0 SMIT05245 MOL003111 itcm_i_4136 4137 baran 640-19-7 12542 CHEMBL160811 C(C(=O)N)F C(C(=O)N)F 0 SMIT09912 MOL008670 itcm_i_4137 4138 methyl 4,6-di-o-galloyl-Β-d-glucopyranoside 42607945 CC1=C(C2=C(C(=C1O[C@H]3C([C@H]([C@@H](C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C)O[C@@H](CC2=O)C6=CC=C(C=C6)OC)O 4 SMIT16584 TCMID_I_14286 itcm_i_4138 4139 eupatorin a C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT09619 MOL008311 itcm_i_4139 4140 chikusetsu saponin ib 59252-87-8 70698008 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT09801 TCMID_I_3521 MOL008528 itcm_i_4140 4141 stigmast-22e-en-3beta-ol 481-18-5 5283650 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT02714 MOL000026 itcm_i_4141 4142 5alpha-o-(3'-methylamino-3'-phenylpropionyl)nicotaxine CC(C)/C2=C/[C@H]1[C@@H](CCC1(C)S(=O)(=O)O)[C@@](C)(O)CC2 0 SMIT05992 MOL004002 itcm_i_4142 4143 sarmentine 78910-33-5 6440616 CHEMBL2205104 CCCCC/C=C/C=C/C(=O)N1CCCC1 CCCCCC=CC=CC(=O)N1CCCC1 0 SMIT17591 TCMID_I_19356 itcm_i_4143 4144 ethyl tridecanoate 28267-29-0 119908 CCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCC(=O)OCC 0 SMIT06611 MOL004752 itcm_i_4144 4145 2-methoxy-4-acetylphenyl-1-o-Β-d-apio-furanosyl-(1''?')-Β-glucopyranoside SMIT16478 TCMID_I_13827 itcm_i_4145 4146 farnesol TCMID_I_7733 MOL000252 itcm_i_4146 4147 ganoderic acid b 81907-61-1 471003 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12113 TCMID_I_27721 MOL011182 itcm_i_4147 4148 (3r,5s)-3-acetoxy-5-hydroxy-1,7-bis(4-hy-droxy-3-methoxyphenyl)heptane SMIT14122 TCMID_I_210 itcm_i_4148 4149 lobetyolinin_qt [H][C@@]3(c1ccc(OC)c(O)c1O)COc2cc(O)ccc2C3=O 2 SMIT07717 MOL006037 itcm_i_4149 4150 anhydronotoptol 88206-51-3 5319004 CC(=C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C CC(=C)C=CCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C 3 SMIT14314 TCMID_I_1278 itcm_i_4150 4151 2,4-dichloro-5-methoxy-3-methylphenol 160582-64-9 21475016 CC1=C(C(=CC(=C1Cl)OC)O)Cl CC1=C(C(=CC(=C1Cl)OC)O)Cl 1 SMIT06107 MOL004140 itcm_i_4151 4152 2-(4-((2s,3r,4s,5s,6r)-6-(((2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yloxy)methyl)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yloxy)phenyl)acetonitrile CC[C@]12CCC([C@](C)(O)CCCC(C)(C)O)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12269 MOL011350 itcm_i_4152 4153 4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-f]isoquinolin-6-one 125617-79-0 COc2cc1C(=O)N(C)CCc1c3OCOc23 1 SMIT10025 MOL008802 itcm_i_4153 4154 lucidenicacid f 23247893 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT16350 TCMID_I_13024 itcm_i_4154 4155 butyric ether 105-54-4 7762 CHEMBL44800 CCCC(=O)OCC CCCC(=O)OCC 0 SMIT09942 MOL008705 itcm_i_4155 4156 oya 124-13-0 454 CHEMBL18407 CCCCCCCC=O CCCCCCCC=O 0 SMIT03251 MOL000710 itcm_i_4156 4157 lucidenicacid m SMIT16359 TCMID_I_13033 itcm_i_4157 4158 (1s,6r)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione 6617-34-1 181910 CHEMBL2011542 CC1=CC(=O)C2C(C1=O)C2(C)C CC1=CC(=O)C2C(C1=O)C2(C)C 0 SMIT05444 MOL003361 itcm_i_4158 4160 3-o-acetyl-2-o-(p-hydroxycinnamoyl)-Α-l-rhamnose SMIT14146 TCMID_I_415 itcm_i_4160 4161 3-oxobetulinic acid C=C(C)[C@@H]4CC[C@]5(C(=O)O)C[C@]3(C)C(CC[C@@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC[C@]23C)[C@H]45 0 cf_565 itcm_i_4161 4162 achyranthoside ? CC7(C)CCC6(C(=O)O)CCC5(C)/C(=C\CC4C3(C)CC[C@@H](OC2OC(CO[C@H]1OC(CO)C(O)C(O)C1O)[C@@H](OC(COCC(=O)O)C(O)C(=O)O)C(O)C2O)C(C)(C)C3CCC45C)C6C7 0 SMIT13225 MOL012476 itcm_i_4162 4163 3Β-hydroxylcycloart-24-one 44423570 CHEMBL225869 C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT15868 TCMID_I_10316 itcm_i_4163 4164 2-(8-methyl-2,8-dihydroxy-9-oxo-2-hydroxymethylbicyclo[5.3.0]decan-7-yl)isopropanol glucoside 5319593 CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 cf_1067 TCMID_I_14309 itcm_i_4164 4165 pentadecene 13360-61-7 25913 CCCCCCCCCCCCCC=C CCCCCCCCCCCCCC=C 0 SMIT04005 TCMID_I_32923 MOL001620 itcm_i_4165 4166 [(1r,2r)-2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methanol 10920919 CC(=CCC[C@@]1(C[C@H]1CO)C)C 0 SMIT09980 MOL008748 itcm_i_4166 4167 nsc666680 1483-74-5 380898 CHEMBL4543462 C1=CC=C(C=C1)C(C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O C1=CC=C(C=C1)C(C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O 4 SMIT04768 MOL002549 itcm_i_4167 4168 sorbin 87-79-6 6904 CHEMBL1615232 C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O C(C(C(C(C(=O)CO)O)O)O)O 0 SMIT12340 MOL011441 itcm_i_4168 4169 polymannose 31103-86-3 161658 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O C(C(C(C(C(C=O)O)O)O)O)O 0 SMIT02732 MOL000051 itcm_i_4169 4170 4-(2-docosyloxycarbonyl-vinyl)-benzoic,acid C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT10338 TCMID_I_28070 MOL009174 itcm_i_4170 4171 sessilifoliamide i 102326284 CC[C@@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@]3([C@]14CCCCN(C4=O)[C@@H](C3)[C@@H]5C[C@@H](C(=O)O5)C)O CCC1C2C(C(C(=O)O2)C)C3(C14CCCCN(C4=O)C(C3)C5CC(C(=O)O5)C)O 0 SMIT10551 MOL009420 itcm_i_4171 4172 corydaline 518-69-4 101301 CHEMBL2165401 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC 2 SMIT06157 TCMID_I_24291 MOL004195 itcm_i_4172 4173 thalilutine 66408-21-7 [H][C@@]57Cc4cc(Oc1cc(OC)c(OC)cc1C[C@H]3c2cc(OC)c(OC)cc2CCN3C)c(OC)cc4c6c(OC)c(OC)c(O)c(CCN5C)c67 4 SMIT10043 MOL008821 itcm_i_4173 4174 kadsulignan c 137637-49-1 138112788 CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=C(C5=O)OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=C(C5=O)OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 2 SMIT10374 TCMID_I_11995 MOL009210 itcm_i_4174 4175 trichosanthin SMIT01684 TCMID_I_23226 itcm_i_4175 4176 3-hexenal 4440-65-7 643139 CC/C=C/CC=O CCC=CCC=O 0 SMIT09339 MOL008001 itcm_i_4176 4177 3,7-dimethyl-nonane 17302-32-8 28458 CCC(C)CCCC(C)CC CCC(C)CCCC(C)CC 0 SMIT09582 MOL008271 itcm_i_4177 4178 ganoderiol h 114612-72-5 13784332 CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12165 MOL011237 itcm_i_4178 4179 previtexilactone 21636179 CHEMBL2391699 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)OC(=O)C CC1CC(C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)OC(=O)C 0 SMIT00826 TCMID_I_17837 MOL011923 itcm_i_4179 4180 isowilfortrine 100953352 CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT16100 TCMID_I_11778 itcm_i_4180 4181 albiflorin_qt 39011-90-0 24868421 C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT04269 MOL001928 itcm_i_4181 4182 norarjunolicacid-28-o-Α-l-rhammnosyl(1?)-Β-d-glucosyl(1?)-Β-d-glucopyranoside SMIT16897 TCMID_I_15703 itcm_i_4182 4183 niuxixinsterone b CC(O)[C@@H](C)CC2OC(c1ccc(CO)o1)OC2(C)[C@H]5CCC6(O)/C4=C/C(=O)C3CC(O)C(O)CC3(C)[C@H]4CCC56C 1 SMIT13267 MOL012521 itcm_i_4183 4184 (3s,3as,8as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one 127214-97-5 COc2cc(/C=C\C(O)=C/C(=O)CCc1ccc(O)c(OC)c1)ccc2O 2 SMIT03441 MOL000952 itcm_i_4184 4185 sesamoside_qt 117479-87-5 3082856 CHEMBL2048637 C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT10919 MOL009837 itcm_i_4185 4186 methyl ganoderic acid tr C1C(=O)C([C@@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)([C@H](C[C@@H]3[C@@H](CC/C=C(\C)/C(=O)OC)C)O)C)C)C)(C)C SMIT12227 TCMID_I_27684 MOL011304 itcm_i_4186 4187 phytodolor 486-21-5 5318565 CHEMBL451518 COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O 2 SMIT07443 MOL005723 itcm_i_4187 4188 3-methylcoumarin 1333-47-7 17130 CC1=CC2=CC=CC=C2OC1=O CC1=CC2=CC=CC=C2OC1=O 2 SMIT04320 MOL001994 itcm_i_4188 4189 1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one itcm_i_4189 4190 mucronulatol 20878-97-1 442811 CHEMBL253474 COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O 2 SMIT03021 TCMID_I_15013 MOL000412 itcm_i_4190 4191 1-arctigenin 7770-78-7 64981 CHEMBL435734 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC 2 SMIT02310 TCMID_I_24838 itcm_i_4191 4192 ophiopogon b C[C@@H]1CC[C@@]%10(OC1)O[C@H]9C[C@@]8(O)[C@@H]7C/C=C\6C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]6(C)[C@H]7CC[C@]8(C)[C@@]9(O)[C@@H]%10C 0 cf_4097 TCMID_I_16132 itcm_i_4192 4193 4-aminobenzaldoxime 3419-18-9 102410 C1=CC(=CC=C1C=NO)N C1=CC(=CC=C1C=NO)N 1 SMIT13154 MOL012397 itcm_i_4193 4194 anemoside b_qt 129741-57-7 71307558 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT04318 MOL001991 itcm_i_4194 4195 trifohrhizin 6'-monoacetate C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11610 MOL010587 itcm_i_4195 4196 isocoumarin 491-31-6 68108 CHEMBL457811 C1=CC=C2C(=C1)C=COC2=O C1=CC=C2C(=C1)C=COC2=O 2 SMIT10003 MOL008780 itcm_i_4196 4197 ailantone 981-15-7 72965 CHEMBL161015 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O 0 SMIT07929 MOL006284 itcm_i_4197 4198 propyl vinyl ketone 1629-60-3 15395 CHEMBL4092222 CCCC(=O)C=C CCCC(=O)C=C 0 SMIT05174 MOL003031 itcm_i_4198 4199 ginsenosidera3 100941544 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)C 0 SMIT15571 TCMID_I_8421 itcm_i_4199 4200 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoyl-20-acetylingenol CCCCCCCCCCCC(=O)O[C@@]34C[C@@H](C)[C@]12/C=C(C)\[C@H](OC(=O)[C@H](C)C(C)C)[C@@]1(O)[C@H](O)/C(COC(C)=O)=C\[C@H](C2=O)[C@@H]3C4(C)C 0 SMIT15158 cf_2501 TCMID_I_6322 itcm_i_4200 4201 sinapaldehyde 4206-58-0 5280802 CHEMBL225067 COC1=CC(=CC(=C1O)OC)/C=C/C=O COC1=CC(=CC(=C1O)OC)C=CC=O 1 SMIT04141 TCMID_I_19894 MOL001778 itcm_i_4201 4202 trans-1,7-diphenyl-1hepten-5-ol 44560846 CHEMBL461017 C1=CC=C(C=C1)CC[C@H](CC/C=C/C2=CC=CC=C2)O 2 SMIT01012 TCMID_I_25821 MOL000231 itcm_i_4202 4203 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methyl-chromone 15661821 CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 3 SMIT09723 MOL008430 itcm_i_4203 4204 pseudo-ginsenosidert5 98474-78-3 21633075 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C 0 SMIT13413 MOL012677 itcm_i_4204 4205 sinapicacid 530-59-6 637775 CHEMBL109341 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O 1 SMIT17717 TCMID_I_19896 itcm_i_4205 4206 pyroglutamicacid 439685 CHEMBL1235172 C1CC(=O)N[C@H]1C(=O)O 0 SMIT17387 TCMID_I_18252 itcm_i_4206 4207 oxyresveratrol-4-o-Β-d-glucopyranosyl-3'-o-Β-d-apiofuranosyl-(1?)-o-Β-d-glucopyranoside OCC5OC(Oc4ccc(/C=C\c3cc(O)cc(O[C@@H]2OC(CO[C@@H]1OCC(O)(CO)C1O)C(O)C(O)C2O)c3)c(O)c4)C(O)C(O)C5O 2 SMIT13473 MOL012741 itcm_i_4207 4208 asparaside a CO[C@]9(CC[C@@H](C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)OC8CC7[C@@H]6CC[C@@H]5C[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@@]5(C)C6CC[C@@]7(C)C8[C@@H]9C 0 SMIT05902 TCMID_I_1880 MOL003900 itcm_i_4208 4209 cetyl acetate 629-70-9 12393 CHEMBL137354 CCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCOC(=O)C 0 SMIT11152 MOL010081 itcm_i_4209 4210 (+)-eudesma-4(14),7(1)-dien-8-one 101351161 CC(=C1C[C@@H]2C(=C)CCC[C@]2(CC1=O)C)C 0 SMIT18959 TCMID_I_25743 itcm_i_4210 4211 astragaloside a itcm_i_4211 4212 (2s,3s)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone 35938-43-3 186209 CHEMBL3526273 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O 1 SMIT07990 MOL006349 itcm_i_4212 4213 kushenol k 101236-49-1 5318897 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O 2 SMIT16220 TCMID_I_12360 itcm_i_4213 4214 abrectorin 76575-03-6 44257585 COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O 3 SMIT09066 TCMID_I_11 MOL007684 itcm_i_4214 4215 dexamethasone acetate 1177-87-3 236702 TCMID_I_25005 itcm_i_4215 4216 5-methoxy-n-4-phenylbutylcyclohexa-1-4-dienamine CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10799 MOL009709 itcm_i_4216 4217 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxyoxanthren-2-yl]oxanthrene-1,3,6,8-tetrol 89445-12-5 3008867 CHEMBL443626 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C(=C4O)C5=C(C6=C(C=C5O)OC7=C(O6)C(=C(C=C7O)O)OC8=CC(=CC(=C8)O)O)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C(=C4O)C5=C(C6=C(C=C5O)OC7=C(O6)C(=C(C=C7O)O)OC8=CC(=CC(=C8)O)O)O)O)O)O)O 6 SMIT11633 MOL010612 itcm_i_4217 4218 kyonin globulin SMIT01887 TCMID_I_23776 itcm_i_4218 4219 (?-medicarpin 73067 CHEMBL413297 COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O 2 SMIT16445 TCMID_I_13631 itcm_i_4219 4220 4-o-acetyl-caffeic acid 14818630 CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)O CC(=O)OC1=C(C=C(C=C1)C=CC(=O)O)O 1 SMIT12835 MOL012019 itcm_i_4220 4221 3-methylpentane 96-14-0 7282 CHEMBL357767 CCC(C)CC CCC(C)CC 0 SMIT06799 MOL004972 itcm_i_4221 4222 12-(Α-methyl butyryl)-14-acetyl-2 e,8z,10 e-atractylentriol SMIT16545 TCMID_I_14183 itcm_i_4222 4223 vitexin-7-glucoside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09792 TCMID_I_22566 MOL008510 itcm_i_4223 4224 hyperin 482-36-0 5281643 CHEMBL251254 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT06297 TCMID_I_10886 MOL004368 itcm_i_4224 4225 tectochinon 84-54-8 6773 CHEMBL21745 CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O 2 SMIT05983 MOL003991 itcm_i_4225 4226 3,4,5,6-tetradehydrospartein-2-one 486-89-5 442938 CHEMBL2373362 C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O 1 SMIT05711 MOL003675 itcm_i_4226 4227 ganodericacidβ SMIT15483 TCMID_I_8175 itcm_i_4227 4228 demethoxyyangonin 15345-89-8 5273621 CHEMBL254218 COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2 COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2 2 SMIT02888 MOL000245 itcm_i_4228 4229 kadsurenone 95851-37-9 122159 CHEMBL296958 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT02946 TCMID_I_12007 MOL000322 itcm_i_4229 4230 n-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine 360-65-6 3035026 CHEMBL258605 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 0 SMIT10056 MOL008836 itcm_i_4230 4231 megastigma-3,7(e),9-triene 5369743 CC1C=CCC(C1/C=C/C=C)(C)C CC1C=CCC(C1C=CC=C)(C)C 0 SMIT09509 MOL008190 itcm_i_4231 4232 lutidine 108-48-5 7937 CHEMBL22976 CC1=NC(=CC=C1)C CC1=NC(=CC=C1)C 1 SMIT12428 MOL011547 itcm_i_4232 4233 (2e,4z)-hepta-2,4-dienal 881366 11788274 CC/C=C\C=C\C=O CCC=CC=CC=O 0 SMIT09484 MOL008163 itcm_i_4233 4234 eugeniin 58970-75-5 442679 CHEMBL450745 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 5 SMIT08536 TCMID_I_7517 MOL007019 itcm_i_4234 4236 gleditsiosides d C=CC(C)(O)CC/C=C(C)/C(=O)OCC%14O[C@@H](OC8(C(C)=O)C[C@]6(C)/C(=C\CC5[C@@]4(C)CC[C@H](O[C@@H]3OC(CO[C@@H]1OC[C@H](O)[C@@H](O)C1O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)[C@@H](O)[C@@H](O)C3O)[C@@](C)(C)C4CC[C@]56C)C7C[C@](C)(C)CCC7[C@@H]8O)C(O[C@@H]%12OC%11OC9[C@@H](OC[C@@H](O)[C@H]9O[C@@H]%10OCC(O)[C@H](O)C%10O)O[C@@H]%11[C@H](O)C%12O[C@@H]%13OC(CO)[C@H](O)[C@@H](O)C%13O)[C@H](O)C%14O 0 cf_6442 itcm_i_4236 4237 isohexane 73513-42-5 7892 CHEMBL30909 CCCC(C)C CCCC(C)C 0 SMIT06769 MOL004934 itcm_i_4237 4238 bicyclo(2,2,2)oct-5-en-2-ol SMIT19104 TCMID_I_30657 itcm_i_4238 4239 paederosidic acid methyl ester 122413-01-8 6325269 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)SC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C2C1C(C=C2COC(=O)SC)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT11626 MOL010605 itcm_i_4239 4240 indole-3-aldehyde itcm_i_4240 4242 schizandrer b 69176-51-8 5318785 CHEMBL253907 C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC 2 SMIT10156 MOL008957 itcm_i_4242 4243 3Β,16Β,20(s),25-tetrahydroxydammar-23-ene CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT03544 MOL001066 itcm_i_4243 4244 o-benzoyl-l-(+)-pseudoephedrine CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11780 TCMID_I_23311 MOL010786 itcm_i_4244 4245 glucobrassicin-1-sulzonate SMIT02433 TCMID_I_25138 itcm_i_4245 4246 2,6,2',4'-tetrahydroxy-6?methoxychalcone 5321869 COC1=CC(=CC(=C1C(=O)/C=C/C2=C(C=CC=C2O)O)O)O 2 SMIT17909 TCMID_I_21110 itcm_i_4246 4247 ginsenoside rd 24721561 CHEMBL525935 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT02572 cf_6976 TCMID_I_8426 itcm_i_4247 4248 tetradecenoicacid b 5312400 CCCCCCCC/C=C\CCCC(=O)O 0 SMIT17888 TCMID_I_21030 itcm_i_4248 4249 (11e,13e)-docosa-11,13-dienoic acid C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11466 MOL010414 itcm_i_4249 4250 3,6,7-trimethylquercetagenin 14965-20-9 5280699 CHEMBL491366 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC 3 SMIT12746 TCMID_I_32145 MOL011905 itcm_i_4250 4251 rubrofusarin 3567-00-8 72537 CHEMBL475086 CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O 3 SMIT08077 TCMID_I_19026 MOL006466 itcm_i_4251 4252 (1s,3s,5r)-3,6,6-trimethylnorpinan-2-one 21675519 C[C@H]1C[C@@H]2C[C@H](C1=O)C2(C)C 0 SMIT03714 MOL001267 itcm_i_4252 4253 cynanoside,m CO[C@H]7C[C@@H](O[C@@H]6[C@H](C)O[C@@H](O[C@@H]5[C@H](C)O[C@H](O[C@H]4C/C3=C/C[C@H]2C(=O)C(c1ccoc1C)CCC2[C@]3(C)C[C@H]4O)C[C@H]5OC)C[C@H]6OC)O[C@H](C)[C@@H]7O 1 SMIT08439 TCMID_I_29263 MOL006899 itcm_i_4253 4254 aristolochic?acid?i itcm_i_4254 4255 peimisine 19773-24-1 161294 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 0 SMIT06364 TCMID_I_16764 MOL004440 itcm_i_4255 4256 (2e,8e)-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol 61642-89-5 10012964 C1=COC(=C1)/C=C/C#CC#C/C=C/CO C1=COC(=C1)C=CC#CC#CC=CCO 1 SMIT02828 MOL000174 itcm_i_4256 4258 15-isopimaren-3Β,8Β-diol 21578007 CHEMBL465546 C[C@@]1(CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2(C1)O)(C)C)O)C)C=C 0 SMIT16060 TCMID_I_11595 itcm_i_4258 4259 rutaevin acetate 100968399 CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C 1 SMIT17521 TCMID_I_19067 itcm_i_4259 4260 (e)-2-[(3r,6's,7's,8'as)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester 10091424 CHEMBL1909423 CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT09761 MOL008474 itcm_i_4260 4261 f. ornus l. SMIT18494 TCMID_I_24009 itcm_i_4261 4262 propelargonidin 79177-02-9 102115502 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC=C(C=C6)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC=C(C=C6)O 4 SMIT11330 MOL010271 itcm_i_4262 4263 (+)-maalioxide C[C@]12CCC[C@@H]3[C@@H]1[C@](C)(CCC2)OC3(C)C 0 SMIT07052 cf_6178 TCMID_I_13278 MOL005269 itcm_i_4263 4264 na TCMID_I_24237 itcm_i_4264 4265 casticin TCMID_I_3300 MOL005227 itcm_i_4265 4266 1-pentanol,2-methyl 105-30-6 7745 CHEMBL1569610 CCCC(C)CO CCCC(C)CO 0 SMIT09782 MOL008500 itcm_i_4266 4267 pentatriacontane 630-07-9 12413 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT19566 TCMID_I_24766 MOL001404 itcm_i_4267 4268 1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone 101457805 C[C@]12CC(=O)[C@@H]3C[C@]1([C@@]3(CO2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC12CC(=O)C3CC1(C3(CO2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT08517 TCMID_I_28992 MOL006993 itcm_i_4268 4269 bicyclo[6.3.0]undeca-1,7-dien-3-one, 5,5-dimethyl- 5372011 CC1(C/C=C\2/CCC/C2=C/C(=O)C1)C CC1(CC=C2CCCC2=CC(=O)C1)C 0 SMIT13928 MOL013249 itcm_i_4269 4270 2-methyl-n-phenylmaleimide 445692 689222 CHEMBL567621 CC1=CC(=O)N(C1=O)C2=CC=CC=C2 CC1=CC(=O)N(C1=O)C2=CC=CC=C2 1 SMIT11582 MOL010552 itcm_i_4270 4271 dihydrooroxylin 18956-18-8 177032 CHEMBL253465 COC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O 2 SMIT05087 MOL002937 itcm_i_4271 4272 elgnica C[C@@H]2C(=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]1(C)[C@@]24CC[C@]3(/C=C\OC3)O4 0 SMIT06860 MOL005041 itcm_i_4272 4273 phorbol-12-caprate-13-acetate 9894037 CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C 0 SMIT17194 TCMID_I_17171 itcm_i_4273 4274 neotuberostemonine 143120-46-1 11667940 CHEMBL479493 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 0 cf_670 TCMID_I_15460 MOL009404 itcm_i_4274 4275 arc 150-86-7 444637 C[C@@H](CCC[C@@H](C)CCCC(C)C)CCC[C@H](C)CCO CC(C)CCCC(C)CCCC(C)CCCC(C)CCO 0 SMIT13041 MOL012265 itcm_i_4275 4276 l-cam-phene SMIT02197 TCMID_I_24590 itcm_i_4276 4277 methyl 4,5-o-dicaffeoylquinate [C@@H]1([C@@H](CC[C@@](C1)(C(=O)OC)O)OC(=O)/C=C/C1=CC=C(C(=C1)O)O)OC(=O)/C=C/C1=CC=C(C(=C1)O)O SMIT11130 MOL010059 itcm_i_4277 4278 wikstromol 61521-74-2 479756 CHEMBL453799 COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O 2 SMIT12059 TCMID_I_32227 MOL011123 itcm_i_4278 4279 (6s,9r)-roseoside 54835-70-0 9930064 CHEMBL482383 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C 0 SMIT17495 TCMID_I_18903 itcm_i_4279 4280 methyl,3-o-feruloylquinate O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@@H]2O 1 SMIT08028 TCMID_I_29485 MOL006403 itcm_i_4280 4282 3Β-[(Α-l-arabinopyranosyl)oxy]-19Α-hydroxy-urs-12-en-28-oicacid 28-(6-o-galloyl-Β-d-glucopyranosyl)ester 101135527 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O 1 SMIT14353 TCMID_I_1585 itcm_i_4282 4283 tetradecanal 124-25-4 31291 CHEMBL2228569 CCCCCCCCCCCCCC=O CCCCCCCCCCCCCC=O 0 SMIT07659 TCMID_I_24042 MOL005976 itcm_i_4283 4284 saf role 94-59-7 5144 CHEMBL242273 C=CCC1=CC2=C(C=C1)OCO2 1 SMIT02432 TCMID_I_25137 itcm_i_4284 4285 methyl 5-[(2r,3s)-3-undecyloxiran-2-yl]pentanoate 67101-29-5 537043 CCCCCCCCCCCC1C(O1)CCCCC(=O)OC CCCCCCCCCCCC1C(O1)CCCCC(=O)OC 0 SMIT12450 MOL011571 itcm_i_4285 4286 benzyl isovalerate 103-38-8 7651 CHEMBL3184059 CC(C)CC(=O)OCC1=CC=CC=C1 CC(C)CC(=O)OCC1=CC=CC=C1 1 SMIT05950 MOL003951 itcm_i_4286 4287 phorbol-12-tiglate-13-caprylenate CCCCCCCC(=O)[O+2]45[C@H]3[C@@H]2/C=C(CO)\CC1(O)C(=O)/C(C)=C\[C@@]1(O)C2[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@@]34C5(C)C 0 SMIT17202 cf_275 TCMID_I_17179 itcm_i_4287 4288 4Α-hydroxy-4Β-methyldihydrocostol 44559657 CHEMBL456866 C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)CO)(C)O 0 SMIT15886 TCMID_I_10482 itcm_i_4288 4289 sessilifoliamide f 102153650 CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@@]3(C[C@H](N(C3=O)CCCCC1=O)[C@@H]4C[C@@H](C(=O)O4)C)O CCC1C2C(C(C(=O)O2)C)C3(CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C)O 0 SMIT10548 MOL009417 itcm_i_4289 4290 delta(sup 18)-hirsutine 35467-43-7 3037151 CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC 2 SMIT09772 MOL008489 itcm_i_4290 4291 ron 498-18-0 824 CCCC(C(=O)O)N CCCC(C(=O)O)N 0 SMIT09257 MOL007901 itcm_i_4291 4292 7,9(11)-dehydropachymic acid 77012-31-8 15226717 CHEMBL4100088 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0 SMIT02911 MOL000276 itcm_i_4292 4293 alkannin angelate 5317332 C/C=C(\C)/C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT14236 TCMID_I_910 itcm_i_4293 4294 flavaspidic acids SMIT01931 TCMID_I_23890 itcm_i_4294 4295 tanshiquinone c SMIT19483 TCMID_I_31950 itcm_i_4295 4296 l-beta-cyanolanine SMIT19025 TCMID_I_26077 itcm_i_4296 4297 dulcitol TCMID_I_6631 itcm_i_4297 4298 ginsenoside rh4_qt 174721-08-5 21599928 CHEMBL504029 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C 0 SMIT13101 MOL012337 itcm_i_4298 4299 lut 108-48-5 7937 CHEMBL22976 CC1=NC(=CC=C1)C CC1=NC(=CC=C1)C 1 SMIT04931 MOL002742 itcm_i_4299 4300 uretan 51-79-6 5641 CHEMBL462547 CCOC(=O)N CCOC(=O)N 0 SMIT07307 MOL005565 itcm_i_4300 4301 delgrandine 145237-05-4 134715254 CC(=O)O[C@@H]1[C@@H]2[C@@H](C3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)[C@@H]([C@@H]([C@@H]5[C@]([C@H](C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8 CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8 2 cf_2305 TCMID_I_5006 itcm_i_4301 4302 lawsone 83-72-7 6755 CHEMBL240963 C1=CC=C2C(=C1)C(=CC(=O)C2=O)O C1=CC=C2C(=C1)C(=CC(=O)C2=O)O 1 SMIT03975 cf_3244 TCMID_I_12575 MOL001583 itcm_i_4302 4303 leonuride(ajugol)_qt 52949-83-4 6325127 CHEMBL3810218 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT10082 MOL008868 itcm_i_4303 4304 diosgenin-3-o-beta-d-glucopyranoside 129716073 C[C@@H]1CCC2([C@H](C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 0 SMIT18978 TCMID_I_25829 MOL005459 itcm_i_4304 4305 guibourtinidol-(4alpha6)-catechin SMIT18913 TCMID_I_25619 itcm_i_4305 4306 2-methyl-2-butenal 497-03-0 5321950 CHEMBL53493 C/C=C(\C)/C=O CC=C(C)C=O 0 SMIT18587 TCMID_I_24323 itcm_i_4306 4307 1-methyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol 73166-28-6 100801 CHEMBL205119 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C=C)O 2 SMIT09264 MOL007910 itcm_i_4307 4308 methyl 2α-methoxyursolate COC(=O)[C@]15CC[C@@H](C)[C@H](C)[C@H]1/C4=C/[C@@H](O)C3[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC5 0 cf_3392 TCMID_I_14583 itcm_i_4308 4309 3'-o-acetylsaikosaponin d C=C2Cc1occ(C)c1C(=O)C[C@@H](C)C[C@H]3OC23 1 SMIT06483 MOL004593 itcm_i_4309 4310 linalyl anthranilate 7149-26-0 23535 CHEMBL3185660 CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C 1 SMIT13592 MOL012866 itcm_i_4310 4311 rengynic acid 1'-o-β-d-glucoside O=C(O)CC2(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC(O)CC2 0 cf_3789 itcm_i_4311 4312 (4s,5r)ephedroxane 16251-46-0 161171 C[C@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2 CC1C(OC(=O)N1C)C2=CC=CC=C2 1 SMIT10359 TCMID_I_25808 MOL009195 itcm_i_4312 4313 methyl laurate 111-82-0 8139 CHEMBL1894365 CCCCCCCCCCCC(=O)OC CCCCCCCCCCCC(=O)OC 0 SMIT03822 TCMID_I_27591 MOL001386 itcm_i_4313 4314 vacsegoside SMIT02292 TCMID_I_24793 itcm_i_4314 4315 isowilfordine COC(C)=O.CC(=O)OC[C@@]35C[C@@H](OC(=O)c1ccccc1)C6OC(=O)C(C)(O)CCc2ccncc2C(=O)OC[C@]4(C)OC3(C(OC(C)=O)C4C(OC(C)=O)C5OC(C)=O)[C@@]6(C)O 2 cf_7054 TCMID_I_27105 itcm_i_4315 4316 (e,z, e)-1,3,5,11-tridecatetraene-7,9-diyne 150169 CC=CC#CC#CC=CC=CC=C 0 SMIT17987 TCMID_I_21598 itcm_i_4316 4317 (+)-isolariciresinol 548-29-8 160521 CHEMBL399512 COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT04147 TCMID_I_29216 MOL001786|MOL011331 itcm_i_4317 4318 pimaric acid TCMID_I_23766 itcm_i_4318 4319 sulfamethoxazole 723-46-6 5329 itcm_i_4319 4320 l-arginine 74-79-3 6322 CHEMBL1485 C(C[C@@H](C(=O)O)N)CN=C(N)N C(CC(C(=O)O)N)CN=C(N)N 0 SMIT02735 MOL000054 itcm_i_4320 4321 achyranthoside a 158511-54-7 COCC(=O)O.CC8(C)CCC7(C(=O)O[C@H]1OC(CO)C(O)C(O)C1O)CCC6(C)/C(=C\CC5C4(C)CCC(O[C@@H]3OC(C(=O)O)C2OC(O)(C(=O)O)COC2C3O)C(C)(C)C4CCC56C)C7C8 0 SMIT13229 MOL012480 itcm_i_4321 4322 chinenoside vi 73795895 CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C 0 cf_5641 TCMID_I_3528 itcm_i_4322 4323 (-)-guaia-1(10),11-dien-15-carboxylic acid 101615178 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C(=O)O 0 SMIT18917 TCMID_I_25625 itcm_i_4323 4324 secoxyloganin_qt 58822-47-2 162868 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT05167 MOL003023 itcm_i_4324 4325 methyl atratate 136218-95-6 COC(=O)c1c(C)cc(O)c(C)c1O 1 SMIT09741 MOL008451 itcm_i_4325 4326 pentenal 1576-87-0 5364752 CHEMBL256368 CC/C=C/C=O CCC=CC=O 0 SMIT08681 TCMID_I_33286 MOL007199 itcm_i_4326 4327 4-hydroxyhydrangenol O=C2O[C@@H](c1ccc(O)cc1)[C@@H](O)c3cccc(O)c23 2 SMIT15847 cf_1231 TCMID_I_10170 itcm_i_4327 4328 isoheneicosane 1560-84-5 519146 CCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCC(C)C 0 SMIT12436 MOL011556 itcm_i_4328 4329 aminacrin 90-45-9 7019 CHEMBL43184 C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N 3 SMIT05599 MOL003543 itcm_i_4329 4330 1,3,6-trihydroxy-2-methylanthraquinone-3-o-(3'-o-acetyl)-Α-rhamnosyl(1?)-glucoside [H][C@@]/12C[C@H](C(C)C)C(C)/C(=C\C)C1=C\C(C)[C@@H](CC)[C@@H]2C=C 0 SMIT07796 MOL006134 itcm_i_4330 4331 oroxylin a 7-o-glucuronide 36948-76-2 14655552 CHEMBL4171934 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O 3 SMIT17016 TCMID_I_16206 itcm_i_4331 4332 nsc 122421 511-05-7 94162 CHEMBL195296 CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O 1 SMIT08636 MOL007149 itcm_i_4332 4333 6,7-methylenedioxy-2-(6-acetyl-2,3-methylene-dioxybenzyl)-1(2h)-isoquinolinone 12997611 CC(=O)C1=C(C2=C(C=C1)OCO2)CN3C=CC4=CC5=C(C=C4C3=O)OCO5 3 SMIT16607 TCMID_I_14353 itcm_i_4333 4334 myristin 555-45-3 11148 CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC 0 SMIT02895 TCMID_I_32517 MOL000255 itcm_i_4334 4335 paeonol TCMID_I_16521 MOL000874 itcm_i_4335 4336 clerodendrin d 87441-78-9 76319629 CHEMBL2269685 CC[C@H](C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O CCC(C)C(=O)OC1C(CC2C(C(CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O 0 SMIT02813 MOL000154 itcm_i_4336 4337 ethyl docosanoate 5908-87-2 22199 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT09105 MOL007726 itcm_i_4337 4338 hederagenin-28-o-beta-d-glucuronopyranosyl-(1-4)-beta-d-glucopyranoside [C@@H]1(CC[C@]2([C@H]([C@@]1(CO)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CC[C@@H](C(=C)C)[C@@H]4[C@H]3CC[C@H]21)C)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H](O2)C)[C@@H](O)[C@@H](O)CO1 SMIT19219 TCMID_I_31066 MOL001967 itcm_i_4338 4339 moracin o 123702-97-6 14539883 CHEMBL205924 CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O 3 SMIT13453 TCMID_I_32665 MOL012719 itcm_i_4339 4340 methylbenzofuran 25586-38-3 Cc1oc2ccccc2c1 2 SMIT05587 MOL003528 itcm_i_4340 4341 3(s)-3-butyl-4,5-dihydrophthalide 14091860 CCCC[C@H]1C2=C(CCCC2)C(=O)O1 0 SMIT04470 TCMID_I_2791 MOL002173 itcm_i_4341 4342 (e)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one [H][C@@]2(C(C)(C)OC(C)=O)CC[C@]1(C)CCC/C(C)=C1/C2 0 SMIT06665 MOL004815 itcm_i_4342 4343 pel 22258 6054 CHEMBL448500 C1=CC=C(C=C1)CCO C1=CC=C(C=C1)CCO 1 SMIT03744 MOL001300 itcm_i_4343 4344 licorice-saponin j2_qt CC(=O)O[C@H]1CC/C=C\CC/C(C)=C\C[C@]2(C(C)C)CC[C@@]1(C)O2 0 SMIT06742 MOL004897 itcm_i_4344 4345 abrusoside a_qt C=C6OC(C)(C(C)C4CCC5(C)[C@@H]2CCC1C(C)(C(=O)O)C(O)CCC13CC23CCC45C)C/C=C6/C 0 SMIT13987 MOL013321 itcm_i_4345 4346 yibeinoside b_qt 150134-44-4 192465 CHEMBL4129894 C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT11429 MOL010376 itcm_i_4346 4347 cyclobutylbenzene 4392-30-7 138219 C1CC(C1)C2=CC=CC=C2 C1CC(C1)C2=CC=CC=C2 1 SMIT04788 MOL002570 itcm_i_4347 4348 4-hydroxybisabola-2,10-diene-9-one C=C(/C=C(C)/C)C[C@@H](C)C1/C=C\C(C)(C)CC1 0 SMIT03450 TCMID_I_42051 MOL000964 itcm_i_4348 4349 bicyclo[5,2,0]nonane,2-methylene-4,8,8-trimethyl-4-vinyl C[C@@](C1)(C=C)CC[C@H](C(C)(C)C2)[C@H]2C1=C 0 SMIT13929 MOL013250 itcm_i_4349 4350 naphthol as-bl phosphate 1919-91-1 74715 COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)(O)O COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)(O)O 3 SMIT11839 MOL010865 itcm_i_4350 4351 mulberrofuran c 77996-04-4 157143 CHEMBL378806 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O 5 SMIT13459 TCMID_I_15033 MOL012725 itcm_i_4351 4352 gibberellin glucosideii [H][C@@]3([C@H](O)c1cc(O)cc(OC)c1)CO[C@@H](c2ccc(O)c(OC)c2)[C@@H]3CO 2 SMIT07037 MOL005252 itcm_i_4352 4353 salvianic acid c O=C(O)Cc2c(/C=C/C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)ccc(O)c2O 2 SMIT08628 TCMID_I_26424 MOL007135 itcm_i_4353 4354 trigonegenin b C[C@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@H]3CC/C2=C/[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]5[C@@H]6C 0 cf_2984 TCMID_I_21644 itcm_i_4354 4355 hispanone 82462-67-7 10402561 CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=COC=C3 CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=COC=C3 1 SMIT15765 TCMID_I_9559 itcm_i_4355 4356 12-o-acetylphorbol-13-decanoate 20839-15-0 124027 CHEMBL2375785 CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO 0 SMIT14160 TCMID_I_483 itcm_i_4356 4357 interiotherin b 181701-07-5 20839677 CHEMBL490161 C/C=C(/C)\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3 CC=C(C)C(=O)OC1C2=CC3=C(C(=C2C4=C(C5=C(C=C4CC(C1(C)O)C)OCO5)OC)OC)OCO3 2 SMIT10363 TCMID_I_11101 MOL009199 itcm_i_4357 4358 2,6-dimethylheptadecane 54105-67-8 545603 CCCCCCCCCCCC(C)CCCC(C)C CCCCCCCCCCCC(C)CCCC(C)C 0 SMIT10316 MOL009147 itcm_i_4358 4359 3-chlorothiophene 17249-80-8 87017 C1=CSC=C1Cl C1=CSC=C1Cl 1 SMIT09656 MOL008349 itcm_i_4359 4362 isatisine,a c12ccccc1[nH]cc2[C@]12N(c3ccccc3C1=O)C(=O)[C@]1([C@@H]2O[C@H]([C@@H]1O)CO)O SMIT12051 TCMID_I_30016 MOL011108 itcm_i_4362 4363 4-isopropylcyclohex-2-en-1-one 500-02-7 92780 CC(C)C1CCC(=O)C=C1 CC(C)C1CCC(=O)C=C1 0 SMIT03700 MOL001252 itcm_i_4363 4364 4'-hydroxy-cis-cinnamicacid docosyl ester SMIT15820 TCMID_I_9908 itcm_i_4364 4365 1Β,2Β,3Β,19Α-tetrahydroxyurs-12-ene-28-oate C[C@@H]1[C@@](C)(O)[C@H]2[C@@](CC[C@@]3(C4)C2=CC[C@@H]5[C@@]34CC[C@@H]6[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C6(C)C)(C(OC)=O)CC1 0 SMIT12569 MOL011700 itcm_i_4365 4366 (1s,4as,4br,7r,10as)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid 24721193 CHEMBL4281843 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@]3(C)C(=O)O)C)C=C 0 SMIT13812 MOL013115 itcm_i_4366 4367 methyl isoeugenol 93-16-3 7128 CC=CC1=CC(=C(C=C1)OC)OC CC=CC1=CC(=C(C=C1)OC)OC 1 SMIT05610 TCMID_I_27174 MOL003555 itcm_i_4367 4368 lithospernic acid SMIT01705 TCMID_I_23324 itcm_i_4368 4369 hosenkosides c_qt C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09871 MOL008609 itcm_i_4369 4370 subprogenin b 138822-64-7 101605319 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(CO)CO)C)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5=O)(CO)CO)C)C)C)(C)CO)O 0 SMIT05704 MOL003667 itcm_i_4370 4371 4-(1,5-dimethylhex-4-enyl)cyclohex-2-enone 1723-80-4 550361 CC(CCC=C(C)C)C1CCC(=O)C=C1 CC(CCC=C(C)C)C1CCC(=O)C=C1 0 SMIT04710 TCMID_I_40822 MOL002485 itcm_i_4371 4372 curculigenin b 101630440 C[C@H](CC[C@@H](C(C)C)O)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O CC(C)C(CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O)O)C)C)O)O 0 SMIT06127 MOL004163 itcm_i_4372 4373 gypenoside xxix_qt 81474-80-8 [H][C@@]5(O[C@H]4CC[C@@]1(C=O)[C@@]([H])(CC[C@]2(C)[C@]1([H])CC[C@]3(C)[C@@](C)(C(C)(O)CC/C=C(C)\C)CC[C@@]23C)C4(C)C)OC[C@H](O)[C@H](O)[C@H]5O[C@]6(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT11043 MOL009964 itcm_i_4373 4374 protopanoxadiol 30636-90-9 11213350 CHEMBL375563 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C 0 SMIT08922 MOL007506 itcm_i_4374 4375 5,7-dihydroxychromone 31721-94-5 5281343 CHEMBL3604316 C1=COC2=CC(=CC(=C2C1=O)O)O 2 cf_6462 TCMID_I_5788 MOL007453 itcm_i_4375 4376 heptylbenzene 1078-71-3 14115 CCCCCCCC1=CC=CC=C1 CCCCCCCC1=CC=CC=C1 1 SMIT10812 MOL009724 itcm_i_4376 4377 besigomsin 58546-54-6 3001662 CHEMBL403578 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 2 SMIT06309 MOL004381 itcm_i_4377 4378 methyl nonadecanoate 1731-94-8 15610 CCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT09475 TCMID_I_24817 MOL008151 itcm_i_4378 4379 vitrofolal b 44584755 CHEMBL476681 COC1=C(C=C(C=C1)C2=C3C(=CC(=C2O)C=O)C=CC(=C3OC)O)OC COC1=C(C=C(C=C1)C2=C3C(=CC(=C2O)C=O)C=CC(=C3OC)O)OC 3 SMIT12769 TCMID_I_22575 MOL011939 itcm_i_4379 4380 2',4'-dihydroxy-6'-methhoxychalcone 19309-14-9 641785 CHEMBL378104 COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O 2 SMIT02884 MOL000241 itcm_i_4380 4381 2-methoxybenzyl-2,6-dimethoxybenzoate 81532-10-7 5319408 COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2OC 2 SMIT00960 TCMID_I_13846 MOL012161 itcm_i_4381 4382 21-o-methyl toosendanpentol CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]2C/C=C/4[C@@]2(C)CC[C@@H]5[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]45C 0 SMIT16725 cf_1419 TCMID_I_14756 itcm_i_4382 4383 incensole,acetate 62055-33-8 CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT03721 TCMID_I_29295 MOL001274 itcm_i_4383 4384 cysteine TCMID_I_33338 itcm_i_4384 4385 platycodin-d3 67884-03-1 70698293 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07730 MOL006051 itcm_i_4385 4386 suffruticosol b 101203678 C[C@@]1(C2=C(C=C(C=C2O)O)[C@@]3(C4=C(C=C(C5=C4[C@@]1([C@]6([C@]5(C6)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C)O)O[C@]3(C)C9=CC=C(C=C9)O)C)C1=CC=C(C=C1)O CC1(C2=C(C=C(C=C2O)O)C3(C4=C(C=C(C5=C4C1(C6(C5(C6)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C)O)OC3(C)C9=CC=C(C=C9)O)C)C1=CC=C(C=C1)O 6 SMIT18316 TCMID_I_23185 itcm_i_4386 4387 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one 11278088 CHEMBL522635 CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC 2 SMIT09512 MOL008193 itcm_i_4387 4388 scropolioside d_qt COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09052 MOL007660 itcm_i_4388 4389 dehydroxymorroniside_qt COC(=O)/C1=C/O[C@H](O)C2CO/C=C\C12 0 SMIT05248 MOL003114 itcm_i_4389 4390 naringenin-4'-glucoside-7-rutinoside_qt C/C(=C\C=C\O)[C@@H]2CC(=O)c1c(O)cc(O)cc1O2 1 SMIT14091 MOL013445 itcm_i_4390 4391 Γ-hexenol SMIT15757 TCMID_I_9523 itcm_i_4391 4392 lignin 73555271 CC(C(C1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)OC5=C(C=C(C=C5OC)C(C(CO)OC6=C(C=C(C=C6)C7C8COCC8C(O7)C9=CC(=C(C(=C9)OC)O)OC)OC)OC1=C(C=C(C=C1)C(C(CO)OC1=C(C=C(C=C1)C=CCO)OC)O)OC)O)OC)O)O 8 SMIT01686 TCMID_I_23237 itcm_i_4392 4393 6-prenylated eriodictyol C=C1C[C@]25C[C@H]1CC[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT06813 TCMID_I_17811 MOL004989 itcm_i_4393 4394 elsholtzidiol 28666-20-8 3084495 CC1=C(OC=C1)CC(C(C)(C)O)O CC1=C(OC=C1)CC(C(C)(C)O)O 1 cf_5638 TCMID_I_6763 itcm_i_4394 4395 1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,3-diol 10264910 CC1=CC2=C(C(=C1)C=C)C3=CC(=C(C(=C3CC2)C)O)O 2 SMIT09252 MOL007896 itcm_i_4395 4396 iea 526-55-6 10685 CHEMBL226545 C1=CC=C2C(=C1)C(=CN2)CCO C1=CC=C2C(=C1)C(=CN2)CCO 2 SMIT11345 MOL010286 itcm_i_4396 4397 cycloartanol 4657-58-3 12760132 CHEMBL225763 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 cf_2656 TCMID_I_4467 MOL003752 itcm_i_4397 4398 phytofluene 540-05-6 6436722 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C 0 SMIT04900 TCMID_I_17250 MOL002707 itcm_i_4398 4399 Β-colubrine 509-36-4 251890 CHEMBL1994566 COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6 1 SMIT14732 TCMID_I_3931 itcm_i_4399 4400 quercetrin 3-methylether SMIT18588 TCMID_I_24329 itcm_i_4400 4401 (2r)-2,6-dimethylhept-5-enal 6997374 C[C@H](CCC=C(C)C)C=O CC(CCC=C(C)C)C=O 0 SMIT04702 MOL002477 itcm_i_4401 4402 6,7-methylenedioxy-1(2h)-isoquinolinone 24188-76-9 12997610 C1OC2=C(O1)C=C3C(=C2)C=CNC3=O C1OC2=C(O1)C=C3C(=C2)C=CNC3=O 2 SMIT16609 TCMID_I_14365 itcm_i_4402 4403 8-hydroxybergapten 1603-47-0 3083726 CHEMBL1934069 COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O 3 SMIT04771 MOL002552 itcm_i_4403 4405 alpha-curcumene 644-30-4 92139 CHEMBL4210821 CC1=CC=C(C=C1)C(C)CCC=C(C)C CC1=CC=C(C=C1)C(C)CCC=C(C)C 1 SMIT02715 TCMID_I_24308 MOL000027 itcm_i_4405 4406 6'-β-d-xylose-genistin O=c4c(c1ccc(O)cc1)coc5cc(O[C@@H]3O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c45 3 cf_2810 itcm_i_4406 4407 homosenkyunolide h CCCCC=c1oc(=O)c2c1CC[C@H](O)[C@@H]2O 0 SMIT15779 cf_1922 TCMID_I_9617 itcm_i_4407 4408 marckine 2632-29-3 72341 CHEMBL518568 CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC 3 SMIT10085 MOL008871 itcm_i_4408 4409 n-butyl pyroglutamate 107609 CHEMBL2270704 CCCCOC(=O)[C@@H]1CCC(=O)N1 0 SMIT14539 TCMID_I_2804 itcm_i_4409 4410 2-tridecenal 7774-82-5 5283363 CHEMBL1995395 CCCCCCCCCC/C=C/C=O CCCCCCCCCCC=CC=O 0 SMIT05665 MOL003623 itcm_i_4410 4411 2,7-dihydroxy-4-methoxy- CC=[C+]3(CC)C(COC)C[C@H](O)[C@@]27C1C4([C@@H](O)[C@@H](C)[C@]123)[C@@H](O)C46C[C+]58(OC)CC5[C@H](OC)C6C78 0 SMIT07472 MOL005760 itcm_i_4411 4412 stilon 105-60-2 7768 CHEMBL276218 C1CCC(=O)NCC1 C1CCC(=O)NCC1 0 SMIT09623 MOL008315 itcm_i_4412 4413 (1s,5r,7r,10r)-secoatractylolactone11-o-Β-d-glucopyranoside 11812348 CC(=O)[C@@H]1C[C@@H](CC[C@@]2([C@H]1CC(=O)O2)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT17637 TCMID_I_19591 itcm_i_4413 4414 beta-d-glucose TCMID_I_28777 itcm_i_4414 4415 5z-eicosenoic acid 1881190 5312522 CCCCCCCCCCCCCC/C=C\CCCC(=O)O CCCCCCCCCCCCCCC=CCCCC(=O)O 0 SMIT09477 MOL008153 itcm_i_4415 4416 beta-sitosterone TCMID_I_30043 itcm_i_4416 4417 1-1-decylundecyl-undecahydronaphthalene COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10778 MOL009688 itcm_i_4417 4418 epoxyganoderiol a 114020-56-3 14015434 CC(CCC1C(O1)(C)CO)C2CCC3(C2(CCC4=C3C(CC5C4(CCC(=O)C5(C)C)C)O)C)C CC(CCC1C(O1)(C)CO)C2CCC3(C2(CCC4=C3C(CC5C4(CCC(=O)C5(C)C)C)O)C)C 0 SMIT12089 MOL011156 itcm_i_4418 4420 1,3,3-trimethyltricyclo[2.2.1.02,6]heptane 79022 CC1(C2CC3C1C3(C2)C)C CC1(C2CC3C1C3(C2)C)C 0 cf_5088 TCMID_I_32146 itcm_i_4420 4421 (+) isolariciresinol 9-o-Β-d-glucopyranoside C[C@]35O/C=C\4CC[C@H]2C(C/C=C\1C[C@H](O)[C@H](O)CC12)C(=O)O[C@H](CO3)C45 0 SMIT08469 MOL006930 itcm_i_4421 4422 tomentosin 33649-15-9 155173 CHEMBL1164483 C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2 CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 0 SMIT13720 cf_3339 TCMID_I_21427 MOL013014 itcm_i_4422 4423 3-hexanone,2,4-dimethyl- 13466-78-9 26049 CHEMBL506854 CC1=CCC2C(C1)C2(C)C CC1=CCC2C(C1)C2(C)C 0 SMIT09489 MOL008168 itcm_i_4423 4424 4-(2-formyl-5-carbooxymethyl-pyrrole-1-yl)-3-phenyl-methyl propanoate COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11372 MOL010313 itcm_i_4424 4425 santol 480-23-9 5281801 CHEMBL241609 C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O 3 SMIT19468 TCMID_I_31929 MOL006216 itcm_i_4425 4426 stigmasta-4,22-diene-3beta,6beta-diol 167958-89-6 91884997 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C 0 SMIT14013 MOL013356 itcm_i_4426 4427 5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromone 86880-87-7 COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11230 MOL010160 itcm_i_4427 4428 1,3-dimethoxy-2-o-beta-xylo-pyranosyl-5-o-beta-glucopyranosyl-benzene C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08749 TCMID_I_28810 MOL007281 itcm_i_4428 4429 shogasulfonicacid a SMIT17706 TCMID_I_19833 itcm_i_4429 4430 1-hydroxy-2,3,4,7-tetramethoxyxanthone 14103-09-4 5318358 COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC 3 SMIT09307 TCMID_I_10754 MOL007966 itcm_i_4430 4431 senkyunolide-k 114569-33-4 CCCC[C@H]1C2=C(C=CC[C@H]2O)C(=O)O1 0 SMIT04403 MOL002099 itcm_i_4431 4432 lucidenicacid d2 98665-16-8 23247891 CHEMBL518100 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 SMIT16347 TCMID_I_13021 itcm_i_4432 4433 p-mca 830-09-1 699414 CHEMBL95770 COC1=CC=C(C=C1)/C=C/C(=O)O COC1=CC=C(C=C1)C=CC(=O)O 1 SMIT04040 MOL001660 itcm_i_4433 4434 methly lucidenate l C1[C@@H](C([C@H]2[C@](C1)(C1=C(C(=O)C2)[C@]2([C@]([C@@H](C1=O)O)([C@H](CC2=O)[C@H](C)CCC(=O)OC)C)C)C)(C)C)O SMIT12216 TCMID_I_27690 MOL011293 itcm_i_4434 4435 imidazole, 2-acetoxy- 958999-68-3 558451 CC(=O)OC1=NC=CN1 CC(=O)OC1=NC=CN1 1 SMIT10788 MOL009698 itcm_i_4435 4436 (25r)-26-o-β-d-glucopyranosyl-22-hydroxy-furost-5(6)-ene-3β,26-diol-3-o-β-d-glucopyranosyl(1->2)[β-d-glucopyranosyl(1->3)]-β-d-glucopyranosyl(1->4)-β-d-galactopyranoside C[C@H](CC[C@@]8(O)O[C@@H](C[C@H]7[C@H]6C/C=C\5C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@@H]6CCC7(C)C)C[C@@H]8C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 cf_5644 itcm_i_4436 4437 [(3r)-3,7-dimethyloct-6-enyl] butanoate 141-16-2 8835 CHEMBL3185221 CCCC(=O)OCCC(C)CCC=C(C)C CCCC(=O)OCCC(C)CCC=C(C)C 0 SMIT04686 MOL002456 itcm_i_4437 4438 4-diisopropylsilyloxytetradecane 6329030 CCCCCCCCCCC(CCC)O[Si](C(C)C)C(C)C CCCCCCCCCCC(CCC)O[Si](C(C)C)C(C)C 0 SMIT05530 MOL003467 itcm_i_4438 4439 abietatriene-3beta-ol 13996029 CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C 1 SMIT19011 TCMID_I_26018 itcm_i_4439 4440 n-(2-hydroxyethyl)capramide 68910-39-4 111739 CCCCCCCCCC(=O)NCCO CCCCCCCCCC(=O)NCCO 0 SMIT09645 MOL008338 itcm_i_4440 4441 borneol-2-o-β-d-apiofuranosyl(1->6)-β-d-glucopyranoside CC1(C)[C@H]4CC[C@]1(C)[C@H](O[C@@H]3O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)C4 0 cf_4077 itcm_i_4441 4442 hippomanin a 323958 C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O 3 SMIT10288 TCMID_I_27476 MOL009111 itcm_i_4442 4443 (±)-threo-1-(1-oxo-4,5-dihydroxy-2 e-decaenyl)piperidine 11149885 CHEMBL571534 CCCCC[C@H]([C@H](/C=C/C(=O)N1CCCCC1)O)O 0 SMIT17032 TCMID_I_16308 itcm_i_4443 4444 squamatic acid 569-36-8 5321482 CHEMBL1730581 CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O 2 SMIT10835 TCMID_I_25259 MOL009749 itcm_i_4444 4446 (1r,4r,5s)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol 546-79-2 62367 CC(C)C12CCC(C1C2)(C)O CC(C)C12CCC(C1C2)(C)O 0 SMIT08559 MOL007047 itcm_i_4446 4447 platycoside i 11622299 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT17261 TCMID_I_17528 itcm_i_4447 4448 isoxylaldehyde 5779-94-2 22015 CC1=CC(=C(C=C1)C)C=O CC1=CC(=C(C=C1)C)C=O 1 SMIT09575 MOL008263 itcm_i_4448 4449 (1s,2s)-1,2-dimethylcyclopentane 822-50-4 641612 C[C@H]1CCC[C@@H]1C CC1CCCC1C 0 SMIT06688 MOL004839 itcm_i_4449 4450 alpha-santalal 5321103 C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C=O CC(=CCCC1(C2CC3C1(C3C2)C)C)C=O 0 SMIT01938 TCMID_I_23911 itcm_i_4450 4451 achyranthoside e dimethyl ester COC(=O)COC(O[C@@H]7C(O)C(O[C@@H]6CCC5(C)C4C/C=C\3C1CCC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)OC(C(=O)O)C7O)C(=O)OC 0 SMIT13246 MOL012497 itcm_i_4451 4452 glycohyodeoxycholic acid itcm_i_4452 4453 mulberrin 62949-79-5 5481958 CHEMBL518543 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C 3 SMIT13860 TCMID_I_15030 MOL013170 itcm_i_4453 4454 (2s)-2-phenyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid 10125665 C1=CC=C(C=C1)[C@@H](C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT03802 MOL001364 itcm_i_4454 4455 zinc00395662 100-72-1 7524 C1CCOC(C1)CO C1CCOC(C1)CO 0 SMIT07442 MOL005722 itcm_i_4455 4456 iristectorin b 5318487 CHEMBL476291 COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT05785 TCMID_I_11179 MOL003761 itcm_i_4456 4457 diethyleniminophosphoryl-(4-methylphenyl)amine 617003 CC1=CC=C(C=C1)NP(=O)(N2CC2)N3CC3 1 SMIT10418 MOL009258 itcm_i_4457 4458 14-acetoxy-7beta-angeloyloxy-notonipetranone COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11093 MOL010014 itcm_i_4458 4459 n-isobutyl-2 e,4 e,12 e-tetradecatrien-8,10-di-ynamide 14427417 C/C=C/C#CC#CCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT16000 TCMID_I_11285 itcm_i_4459 4460 2,2':5',2''-terthiophene itcm_i_4460 4461 2,3-dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(e)-propenyl-benzofuran 52326145 CHEMBL4091275 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C(=C3)OC)OCO4 2 SMIT10397 MOL009237 itcm_i_4461 4462 mesembryanthemoidigenic acid 4871-87-8 21594136 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C 0 SMIT00889 TCMID_I_13792 MOL010809 itcm_i_4462 4463 paniculogenin 16750-37-1 637463 C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1)O 0 SMIT09534 TCMID_I_16604 MOL008217 itcm_i_4463 4464 isorhamnetin-7-β-d-gentiobioside COc5cc(c4oc3cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3c(=O)c4O)ccc5O 3 cf_5219 TCMID_I_11654 itcm_i_4464 4465 furanogermenone 6439596 C[C@H]1CC/C=C(\CC2=C(CC1=O)C(=CO2)C)/C CC1CCC=C(CC2=C(CC1=O)C(=CO2)C)C 1 SMIT06217 MOL004270 itcm_i_4465 4466 camphorene C=C(CC/C=C(C)/C)[C@H]1C/C=C(CC/C=C(C)/C)\CC1 0 SMIT03467 MOL000981|MOL007542 itcm_i_4466 4467 14(Α-methyl butyryl)-2 e,8 e,10 e-atractylentriol SMIT16546 TCMID_I_14184 itcm_i_4467 4468 cyclo-(pro-val) 6992261 CHEMBL499570 CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1 0 SMIT14870 TCMID_I_4533 itcm_i_4468 4469 methyl valerate 624-24-8 12206 CCCCC(=O)OC CCCCC(=O)OC 0 SMIT14031 MOL013378 itcm_i_4469 4470 teresautalic acid COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10311 TCMID_I_30327 MOL009138 itcm_i_4470 4471 paucin 26836-43-1 161538 C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2 CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2 0 SMIT06078 TCMID_I_16721 MOL004103 itcm_i_4471 4472 perilla ketone 553-84-4 68381 CHEMBL469753 CC(C)CCC(=O)C1=COC=C1 CC(C)CCC(=O)C1=COC=C1 1 SMIT07882 TCMID_I_16916 MOL006232 itcm_i_4472 4473 niuxixinsterone c C[C@@H](CO)CCC2OC(c1ccc(CO)o1)OC2(C)[C@H]5CCC6(O)/C4=C/C(=O)C3CC(O)C(O)CC3(C)[C@H]4CCC56C 1 SMIT13268 MOL012522 itcm_i_4473 4474 estragole itcm_i_4474 4475 8-oxabicyclo[5.1.0]octane 286-45-3 67512 C1CCC2C(O2)CC1 C1CCC2C(O2)CC1 0 SMIT11967 MOL011008 itcm_i_4475 4476 florilenalin isobutyrate C=C2CC1OC(=O)C(=C)[C@@H]1CC3C2CCC3(C)O.COC(=O)C(C)(C)C 0 SMIT12593 MOL011724 itcm_i_4476 4477 cis-sinapic acid glucoside COc1cc(/C=C\C(=O)O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1 cf_5225 itcm_i_4477 4478 3,4-dideoxyandro-grapholide SMIT01980 TCMID_I_24018 itcm_i_4478 4479 trachelogenin 4'-o-Β-gentiobioside 21636141 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O)OC 2 SMIT17964 TCMID_I_21476 itcm_i_4479 4480 6-hydroxy-indan-4-carbaldehyde 24901151 C1CC2=C(C1)C(=CC(=C2)O)C=O C1CC2=C(C1)C(=CC(=C2)O)C=O 1 SMIT02759 TCMID_I_26938 MOL000081 itcm_i_4480 4481 6,11-dimenthyl-2,6,10-dodecatrien-1-ol COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09983 MOL008751 itcm_i_4481 4482 n-nornuciferine 4846-19-9 12313579 CHEMBL1164391 COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)OC COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC 2 SMIT00685 TCMID_I_15772 MOL007216 itcm_i_4482 4483 (2s)-3-cetyloxypropane-1,2-diol 506-03-6 10448487 CCCCCCCCCCCCCCCCOC[C@H](CO)O CCCCCCCCCCCCCCCCOCC(CO)O 0 SMIT10361 MOL009197 itcm_i_4483 4484 di-m-butyl uralsaponin a esters SMIT19164 TCMID_I_30900 itcm_i_4484 4485 2, 3, 4, 6-tetra-o-galloyl-beta-d-glucopyranoside 13888120 CHEMBL500292 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT18771 TCMID_I_25088 itcm_i_4485 4486 picfeltarraegenin vi CC(C)(O)/C5=C/C(=O)[C@](C)([C@H]3[C@H](O)C[C@@]4(C)[C@@H]2C/C=C/1[C@@H](C[C@H](O)[C@@H](O)C1(C)C)[C@]2(C)C(=O)C[C@]34C)O5 0 cf_3706 TCMID_I_17279 itcm_i_4486 4487 hydrocyanicacid 191234-22-7 768 CHEMBL183419 C#N 0 SMIT15795 TCMID_I_9716 itcm_i_4487 4488 triptofordin b1 122391803 C[C@@]1(CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C5=CC=CC=C5)O CC1(C2CC(C3(C(CCC(C3(C2)O1)(C)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C 2 SMIT05344 cf_7075 TCMID_I_21983 MOL003232 itcm_i_4488 4489 6-hydroxykaempferol-3-o-glucoside 25017112 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT04942 MOL002753 itcm_i_4489 4490 pterosin c-3-o-glucoside 122384655 C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT17364 TCMID_I_18125 itcm_i_4490 4491 zinc03860434 117-81-7 8343 CHEMBL1242017 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC 1 SMIT04116 MOL001749 itcm_i_4491 4492 (2s,3r,4s,5s,6r)-2-[4-[(1r,3ar,4s,6as)-6a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,3a,4,6-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 14756314 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 SMIT08277 MOL006708 itcm_i_4492 4493 pey 31055 995 CHEMBL46730 C1=CC=C2C(=C1)C=CC3=CC=CC=C32 C1=CC=C2C(=C1)C=CC3=CC=CC=C32 3 SMIT05545 MOL003484 itcm_i_4493 4494 oleanolicacid 3-o-Β-d-xylopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-Α-l-arabinopyrano-side 21637702 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O 0 SMIT16984 TCMID_I_16053 itcm_i_4494 4495 nonadecane,2,3-di methyl C[C@]1(O)O[C@@H]2CC(=O)[C@@H]3C[C@@]1(O)[C@]23COC(=O)c4ccccc4 1 SMIT07270 MOL005523 itcm_i_4495 4496 3-demethylcolchicine 7336-33-6 299664 CHEMBL1081 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O 2 SMIT10583 MOL009458 itcm_i_4496 4497 glabrolide 10401-33-9 90479675 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C 0 SMIT00581 TCMID_I_8499 MOL004909 itcm_i_4497 4498 benzofurano(3',2':3,4)coumarin 479-12-9 638309 C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O 4 SMIT05472 MOL003394 itcm_i_4498 4499 γ-selinene C=C1CCC[C@]2(C)CC/C(=C(C)/C)C[C@]12C 0 cf_4699 TCMID_I_19673 MOL012450 itcm_i_4499 4500 zosimin 5058-13-9 6436246 CHEMBL1324067 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT05066 MOL002905 itcm_i_4500 4501 (3s,5r,10s,13r,14r,17r)-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol 6890-88-6 9803310 CHEMBL1644796 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT04801 MOL002588 itcm_i_4501 4502 isoamylcyclohexane CC[C@@]35CN[C@@H]2[C@@]6(O)[C@@H](C)[C@@H]1[C@@H](C[C@H](COC)[C@@H]1OC)[C@]2([C@@H](OC)C[C@@H]3COC(=O)c4ccccc4NC(=O)[C@@H](C)CC(=O)O)C5[C@@H]6OO 1 SMIT07462 MOL005750 itcm_i_4502 4503 ssp-ssp 629-19-6 12377 CCCSSCCC CCCSSCCC 0 SMIT09027 MOL007629 itcm_i_4503 4504 cirsiumaldehyde 7389-38-0 12366272 C1=C(OC(=C1)C=O)COCC2=CC=C(O2)C=O C1=C(OC(=C1)C=O)COCC2=CC=C(O2)C=O 2 SMIT08655 MOL007170 itcm_i_4504 4505 d-mannoheptulose 3615-44-9 OCC(O)C(O)C(O)C(O)C(=O)CO 0 SMIT05000 TCMID_I_13498 MOL002821 itcm_i_4505 4506 sophoradochromene 23057-58-1 5321394 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)/C=C/C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=CC(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C 2 SMIT05676 TCMID_I_20069 MOL003636 itcm_i_4506 4507 curculigosaponin j [H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@](O)(C(C)C)CC[C@]2(C)O 0 SMIT06120 MOL004156 itcm_i_4507 4508 methyl icosa-11,14-dienoate 17164 CCCCCC=CCC=CCCCCCCCCCC(=O)OC CCCCCC=CCC=CCCCCCCCCCC(=O)OC 0 SMIT08929 MOL007514 itcm_i_4508 4509 .alpha.-cis-bergamotene 13474-59-4 6429303 CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C CC1=CCC2CC1C2(C)CCC=C(C)C 0 SMIT06632 MOL004776 itcm_i_4509 4510 8-hexadecanol 19781-83-0 549906 CCCCCCCCC(CCCCCCC)O CCCCCCCCC(CCCCCCC)O 0 SMIT05535 MOL003472 itcm_i_4510 4511 ganode-8-en-ricacid lm2 SMIT15468 TCMID_I_8156 itcm_i_4511 4512 hba 24311-45-3 443074 CC(CC(=O)N)O CC(CC(=O)N)O 0 SMIT04196 MOL001843 itcm_i_4512 4513 allopseudococain 518-97-8 638023 CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC 1 SMIT12779 MOL011949 itcm_i_4513 4514 1Β-nicotinoyl-2Β,5Α,7Β-triacetoxy-4Α-hydroxy-11-isobutyryloxy-8Α-furanoyl-dihydroagaro-furan 11297130 CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CN=CC=C5 2 SMIT16852 TCMID_I_15529 itcm_i_4514 4515 1,4-diazaindan-type,alkaloid,flavascensine CCCCC2(CCC)N[C@H]/1CC(CC)(CCC)NC1=C(CCC)\C2=O 0 SMIT08174 TCMID_I_28831 MOL006572 itcm_i_4515 4516 solanigroside j CCC[C@@](C)(C[C@@H]7CC[C@H]6C[C@@H](OC4O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]6(C)C7)[C@H]9[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H]9CC 0 cf_7238 TCMID_I_37256 itcm_i_4516 4517 14(r)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one [C@H]1(C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@H](O)C)C(C)C)OC(=O)CC(C)C SMIT11089 MOL010010 itcm_i_4517 4518 ah19b O=c2cc(CCc1ccccc1)oc9c2[C@@H](Oc5cc4oc(CCc3ccccc3)cc(=O)c4cc5O[C@H]8c7c(oc(CCc6ccccc6)cc7=O)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H](O)[C@H]9O 7 SMIT14197 cf_1284 TCMID_I_770 itcm_i_4518 4519 scolymoside 25694-72-8 5282152 CHEMBL452979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O 3 SMIT05187 MOL003051 itcm_i_4519 4520 malvicacid 10416 CCCCCCCCC1=C(C1)CCCCCCC(=O)O 0 SMIT16422 TCMID_I_13448 itcm_i_4520 4521 2,6-nonadienal 26370-28-5 11196 CHEMBL4442941 CCC=CCCC=CC=O CCC=CCCC=CC=O 0 SMIT11641 TCMID_I_15667 MOL010624 itcm_i_4521 4522 n-methylanthranylamide 101222 CNC1=CC=CC=C1C(=O)N 1 SMIT16536 TCMID_I_14136 itcm_i_4522 4523 (s)-scoulerine 6451-73-6 439654 CHEMBL1235966 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O 2 SMIT02864 MOL000217 itcm_i_4523 4524 maytanbutacine O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@@H]2O 1 SMIT05493 TCMID_I_13611 MOL003420 itcm_i_4524 4525 angelidiol 156009-77-7 134715205 C[C@@](CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 SMIT14299 cf_2107 TCMID_I_1194 itcm_i_4525 4526 isostrychninen-oxide SMIT16088 TCMID_I_11719 itcm_i_4526 4527 4,10-dimethylene-7-isopropyl-5(e)-cyclodecenol C[C@H]1CO[C@]3(C)CC2C[C@H]1C23 0 SMIT08011 MOL006374 itcm_i_4527 4528 coriandrone a 139906-03-9 131752231 CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC 1 SMIT12951 MOL012153 itcm_i_4528 4529 rns 3615-41-6 19233 C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O CC(C(C(C(C=O)O)O)O)O 0 SMIT06563 MOL004690 itcm_i_4529 4530 7Β,15Β- dihydroxypregn-4-ene-3,16-dione CC[C@H]3C(=O)[C@@H](C)[C@H]4C2C(O)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT03502 MOL001021 itcm_i_4530 4531 2Α,3Α,19Α,23-tetrahydroxy-olean-12-en-28-oic acid CC6(C)C/C7=C(O)/C5(CCC14CC13CC[C@H]2C(C)(CO)C(O)C(O)C[C@]2(C)[C@H]3C/C=C4/C5C6O)C7 0 SMIT13302 MOL012558 itcm_i_4531 4532 sarmentosine_qt 71933-54-5 5281123 C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT04389 MOL002080 itcm_i_4532 4533 ganode-8-en-ricacid u SMIT15470 TCMID_I_8158 itcm_i_4533 4534 methylheptane 592-27-8 11594 CCCCCC(C)C CCCCCC(C)C 0 SMIT06479 MOL004589 itcm_i_4534 4536 arctic acid 32155-99-0 182071 CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)O CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)O 2 SMIT09281 TCMID_I_30627 MOL007937 itcm_i_4536 4537 1-o-methyl-3,5-o-dicaffeoyl quinic acid methyl ester COC(=O)[C@]3(OC)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C3 2 cf_1995 TCMID_I_31584 itcm_i_4537 4538 oxidized aristolane a CC3CCC(O)/C2=C/C(=O)C1C([C@@]1(C)C)C23C 0 SMIT13159 MOL012404 itcm_i_4538 4539 aviprin 2643-85-8 17536 CHEMBL454060 CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O 3 SMIT14431 TCMID_I_2041 itcm_i_4539 4540 21-o-methyl-5-pregnene-3beta,14beta,17beta,20,21-pentol CC[C@H](O)C[C@@H]1CC(=O)/C2=C1/CC[C@H](O)[C@@H]2O 0 SMIT07372 TCMID_I_25479 MOL005646 itcm_i_4540 4541 Piperine 7780-20-3 638024 CHEMBL43185 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1 SMIT05034 MOL002864 itcm_i_4541 4542 olibanore-sene SMIT18721 TCMID_I_24889 itcm_i_4542 4543 yadanzioside j 99132-96-4 101659163 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)(C)O)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09421 TCMID_I_22853 MOL008093 itcm_i_4543 4544 erlangerin a 101201267 C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2[C@H]([C@@]3([C@]1(COC3=O)O)O)C4=CC5=C(C=C4)OCO5)OC)OC)OC CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C(C3(C1(COC3=O)O)O)C4=CC5=C(C=C4)OCO5)OC)OC)OC 2 SMIT03593 MOL001124 itcm_i_4544 4545 quercetin,3-o-glucoside_qt 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT02780 MOL000110 itcm_i_4545 4546 papyrioside l-Ⅱd 72933-68-7 CC8OC(OC7C(O)C(O)C(OCC6OC(OC(=O)C45CCC1(C)/C(=C\C(O)C3(C)C1CCC2C(C)(C)C(O)CCC23C)C4CC(C)(C)C(=O)C5)C(O)C(O)C6O)OC7CO)C(O)C(O)C8O 0 SMIT09350 MOL008012 itcm_i_4546 4547 licoricesaponin a3 118325-22-7 14187172 CHEMBL594996 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C 0 SMIT16285 cf_2381 TCMID_I_12777 itcm_i_4547 4548 diisocapryl phthalate 33934 CHEMBL3186540 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C 1 SMIT15142 TCMID_I_6188 itcm_i_4548 4549 20(s)-ginsenoside-rh1 124928670 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C 0 SMIT18940 TCMID_I_25706 MOL005281 itcm_i_4549 4550 5-(benzofuran-2-yl)resorcinol 641363 CHEMBL464900 C1=CC=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O 3 SMIT13450 MOL012716 itcm_i_4550 4551 ganode-8-en-ricacid ma SMIT15469 TCMID_I_8157 itcm_i_4551 4552 3Β-[(Α-l-arabinopyranosyl)oxy]-urs-12,19(29)-dien-28-oicacid 11657193 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2C1=C)C)C(=O)O 0 SMIT14357 TCMID_I_1589 itcm_i_4552 4553 (3s)-3,7-dimethyloct-6-enoic acid 2111-53-7 6999955 C[C@@H](CCC=C(C)C)CC(=O)O CC(CCC=C(C)C)CC(=O)O 0 SMIT06889 MOL005078 itcm_i_4553 4554 multinoside a 59262-54-3 5319943 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT07420 TCMID_I_15064 MOL005696 itcm_i_4554 4555 20-hydroxy-11-oxomogroside i a1_qt [H][C@@]%10(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2O[C@H](CC[C@@H](C)[C@@]3(C)CC[C@]8(C)CC3C[C@@H](O)[C@@]9(C)[C@]/7([H])CC[C@H](O[C@]5([H])O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H](O)[C@H]5OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C7=C\C[C@@]89[H])C(C)(C)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT11156 MOL010085 itcm_i_4555 4556 7,9-dihydroxy-6-(4-hydroxyphenyl)pyrano[2,3-f][1,3]benzodioxol-8-one 70610-25-2 9883305 C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O 3 SMIT03920 MOL001516 itcm_i_4556 4557 strumaroside CC[C@H](CC[C@@H](C)[C@H]4CC[C@H]5C3C/C=C\2C[C@@H](O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@]2(C)[C@H]3CC[C@]45C)C(C)C 0 SMIT04567 MOL002294 itcm_i_4557 4558 ligla 506-26-3 5280933 CHEMBL464982 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O CCCCCC=CCC=CCC=CCCCCC(=O)O 0 SMIT04881 MOL002683 itcm_i_4558 4559 srt 87-69-4 444305 CHEMBL1236315 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O C(C(C(=O)O)O)(C(=O)O)O 0 SMIT04235 MOL001887 itcm_i_4559 4560 epa 10417-94-4 446284 CHEMBL460026 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O 0 SMIT11531 MOL010485 itcm_i_4560 4561 houpulin f C=CCc3ccc(O)c(c2cc(CC=C)cc(C1C[C@](C)(O)CC[C@@H]1C(C)C)c2O)c3 2 cf_7169 itcm_i_4561 4562 rubiatriol 107694-02-0 21582929 CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3[C@@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C)O CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)C)O 0 SMIT07832 TCMID_I_19008 MOL006173 itcm_i_4562 4563 curculigosaponin e 101618898 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC8C(C(C(CO8)O)O)O 0 SMIT06114 MOL004148 itcm_i_4563 4564 shinjulactone c 82470-74-4 11970132 CC1=CC(=O)[C@]2([C@]3(C14C[C@@H]5[C@@]6([C@@H]3C(=O)[C@]2(C4([C@@H]6CC(=O)O5)C)O)CO)C)O CC1=CC(=O)C2(C3(C14CC5C6(C3C(=O)C2(C4(C6CC(=O)O5)C)O)CO)C)O 0 SMIT07926 MOL006280 itcm_i_4564 4565 4-[3-hydroxymethyl-6-(3-hydroxy-propenyl)-2,3-dihydro-benzo[1,4]dioxin-2-yl]-benzene-1,2-diol 133838-65-0 637304 C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO C1=CC2=C(C=C1C=CCO)OC(C(O2)C3=CC(=C(C=C3)O)O)CO 2 SMIT10657 MOL009538 itcm_i_4565 4566 oxyayanin b 548-74-3 442621 CHEMBL1085428 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O 3 SMIT11518 TCMID_I_16429 MOL010469 itcm_i_4566 4567 octylene 111-66-0 8125 CHEMBL1376677 CCCCCCC=C CCCCCCC=C 0 SMIT08472 MOL006935 itcm_i_4567 4568 2-methyl-5-acetonyl-7-hydroxychromone 28955-30-8 5319500 CHEMBL457049 CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C 2 SMIT18897 TCMID_I_25530 itcm_i_4568 4569 14,17-octadecadienoic acid, methyl ester 56554-60-0 5365751 COC(=O)CCCCCCCCCCCC/C=C/CC=C COC(=O)CCCCCCCCCCCCC=CCC=C 0 SMIT09633 MOL008326 itcm_i_4569 4570 9-cedranone 13794-73-5 21723990 C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)[C@@H](C(=O)C3)C CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C 0 SMIT05538 MOL003475 itcm_i_4570 4571 14-methylhexadecanoicacid 22207 CCC(C)CCCCCCCCCCCCC(=O)O 0 SMIT16638 TCMID_I_14477 itcm_i_4571 4572 (1s,4e,10s)-8-isopropylidene-1,5-dimethyl-11-oxabicyclo[8.1.0]undec-4-en-7-one 92691-35-5 13922652 C/C/1=C/CCC2(C(O2)CC(=C(C)C)C(=O)C1)C CC1=CCCC2(C(O2)CC(=C(C)C)C(=O)C1)C 0 SMIT03418 MOL000921 itcm_i_4572 4573 [(9s)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (e)-2-methylbut-2-enoate 19427-82-8 668079 C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 SMIT11570 MOL010538 itcm_i_4573 4574 echinothiophene_qt C/C=C\C=C\CCO.O=C2OCc3c(O)cc1cc(CO)sc1c23 2 SMIT13568 MOL012840 itcm_i_4574 4575 1-[1-oxo-3(3,4-methylenedioxyphenyl)propyl]piperidine 9965088 CHEMBL2436900 C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3 1 SMIT17050 TCMID_I_16382 itcm_i_4575 4576 rhatannin 101463263 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O 5 SMIT18568 TCMID_I_24266 itcm_i_4576 4578 platycoside b 101937508 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)OC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)OC(=O)C)O)OC9C(C(C(CO9)O)O)O 0 SMIT07738 TCMID_I_26265 MOL006059 itcm_i_4578 4579 cis-2-pentenol 1576-95-0 5364919 CHEMBL2269088 CC/C=C\CO CCC=CCO 0 SMIT05215 MOL003081 itcm_i_4579 4580 populoside_qt 99-17-2 92735 C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O 2 SMIT03808 MOL001371 itcm_i_4580 4581 deoxyneocryptotanshinone 27468-20-8 15690458 CHEMBL1813345 CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 SMIT08601 MOL007098 itcm_i_4581 4582 cis-dihydrocarvone 53796-79-5 443181 C[C@@H]1CC[C@@H](CC1=O)C(=C)C CC1CCC(CC1=O)C(=C)C 0 SMIT12948 TCMID_I_27829 MOL012150 itcm_i_4582 4583 4,7-dihydroxy-3-butylphthalide 5316756 CCCCC1C2=C(C=CC(=C2C(=O)O1)O)O 1 cf_1457 TCMID_I_5781 MOL002178 itcm_i_4583 4584 (z)6,(z)9-pentadecadien-1-ol CCCCC/C=C\C/C=C\CCCCCO CCCCCC=CCC=CCCCCCO 0 SMIT11797 MOL010812 itcm_i_4584 4585 forsythoside d 487-41-2 24721571 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC 2 SMIT05421 cf_3779 TCMID_I_7926 MOL003334 itcm_i_4585 4586 stock1n-14407 3520-14-7 969488 CHEMBL2334889 COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC 2 SMIT03310 MOL000786 itcm_i_4586 4587 megastigman-7-ene-3,5,6,9-tetrol C[C@H](O)/C=C/[C@@]1(O)[C@](C)(C)C[C@H](O)C[C@@]1(C)O.[H2S].[H2S].[R].[R] cf_6922 itcm_i_4587 4588 polygonin 21123609 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 0 SMIT02326 TCMID_I_24875 itcm_i_4588 4589 glycerol-1-(9-octadecenoate) 46840179 CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)O 0 SMIT09862 MOL008600 itcm_i_4589 4590 vitexifolin f 11222285 CHEMBL2436602 C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)O)OC(=O)C CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)O)OC(=O)C 0 SMIT18197 cf_4152 TCMID_I_22563 itcm_i_4590 4591 5-(1-hydroxyethyl)-2,8-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene Cc3cc([C@@H](C)O)c2c1ccc(O)c(C)c1CCc2c3O 2 SMIT00723 cf_1983 TCMID_I_10101 MOL007916 itcm_i_4591 4592 methyl (2s)-2-dimethylamino-3-(1h-indol-3-yl)propanoate 35214-77-8 21140335 CN(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC CN(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC 2 SMIT03046 MOL000444 itcm_i_4592 4593 1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4 e-pentadienyl]pyrrolidine 643727 C1CCN(C1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3 1 SMIT17044 TCMID_I_16376 itcm_i_4593 4594 trimethyl tryptophan 442106 CHEMBL2235164 C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] 2 SMIT18050 TCMID_I_21962 itcm_i_4594 4595 pinnatanine 35214-74-5 101316825 C=C/C(=C/NC(=O)[C@H](C[C@@H](C(=O)O)N)O)/CO C=CC(=CNC(=O)C(CC(C(=O)O)N)O)CO 0 SMIT17228 TCMID_I_17378 itcm_i_4595 4596 stigmasterol-beta-d-glucoside CCC(/C=C/C(C)C4CCC5C3C/C=C\2CC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)C3CCC45C)C(C)C 0 SMIT18456 cf_6647 TCMID_I_23887 MOL004187 itcm_i_4596 4597 anticancersimaroubolide pmv70p 691-137 SMIT14325 TCMID_I_1441 itcm_i_4597 4598 ganoderic acid q 112790-45-1 [H][C@@]34C/C=C/1C(CC[C@@]2(C)[C@@]1(C)[C@@H](O)C[C@]2(N)[C@H](C)[C@H](C/C=C(C)/C(=O)O)OC(C)=O)[C@@]3(C)CC[C@@H](OC(C)=O)C4(C)C 0 SMIT12141 MOL011213 itcm_i_4598 4599 2-n-heptadecyl-5,7-dihydroxy-6,8-dimethyl chromone C1(=CC(=O)C2=C(C(=C(C(=C2O)C)O)C)O1)CCCCCCCCCCCCCCCCC SMIT00901 TCMID_I_9390 MOL006576 itcm_i_4599 4600 (z,z)-farnesol 4602-84-0 445070 CHEMBL25308 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C CC(=CCCC(=CCCC(=CCO)C)C)C 0 SMIT02890 MOL000247 itcm_i_4600 4601 dimethyllithospermate COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C\c3ccc(O)c4OC(c2ccc(O)c(O)c2)C(C(=O)OC)c34 3 SMIT08607 MOL007104 itcm_i_4601 4602 [1r-(1.alpha.,3a.beta.,4.alpha.,8a.beta.,9s)]-decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulen-9-ol C[C@]12[C@H](CC[C@]2([C@H]3O)C)[C@H]3C(C)(C)CCC1 0 SMIT13589 MOL012863 itcm_i_4602 4603 angelicone 37719-98-5 616303 CHEMBL1399436 CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C 2 SMIT06636 TCMID_I_1193 MOL004780 itcm_i_4603 4604 sennoside e_qt 11137-63-6 3082019 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC(=O)C(=O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)OC(=O)C(=O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT04551 MOL002276 itcm_i_4604 4605 moracin m-6,3'-di-o-Β-d-glucopyranoside OCC5O[C@H](Oc4ccc3cc(c2cc(O)cc(O[C@H]1OC(CO)C(O)C(O)C1O)c2)oc3c4)C(O)C(O)C5O 3 SMIT13451 MOL012717 itcm_i_4605 4606 colubrinicacid 21672700 CHEMBL470503 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O 0 SMIT14733 TCMID_I_3932 itcm_i_4606 4607 hbs 513-86-0 179 CHEMBL3561873 CC(C(=O)C)O CC(C(=O)C)O 0 SMIT10899 MOL009816 itcm_i_4607 4609 zinc00394284 93-14-1 3516 CHEMBL980 COC1=CC=CC=C1OCC(CO)O COC1=CC=CC=C1OCC(CO)O 1 SMIT10227 MOL009039 itcm_i_4609 4610 daturameteloside i_qt C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT12399 MOL011514 itcm_i_4610 4611 nordihydrocapsacin 28789-35-7 168836 CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT09964 MOL008729 itcm_i_4611 4612 3,11,22-trioxo-16α-hydroxy-(20s,24)-epoxy-cucurbit-5,23-diene-2β-o-β-d-glucopyranoside CC(C)/C6=C/C(=O)[C@](C)([C@H]4[C@H](O)C[C@@]5(C)[C@@H]3C/C=C/2[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C2(C)C)[C@]3(C)C(=O)C[C@]45C)O6 0 cf_3709 itcm_i_4612 4613 7-o-Β-d-glueopyranosyl-kaempferol C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT12361 MOL011475 itcm_i_4613 4614 (2e,4e)-n-isobutyloctadeca-2,4-dienamide 54794-70-6 9974234 CHEMBL256217 CCCCCCCCCCCCC/C=C/C=C/C(=O)NCC(C)C CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 0 SMIT05016 MOL002843 itcm_i_4614 4615 allyl isopropyl sulfide 50996-72-0 521309 CC(C)SCC=C CC(C)SCC=C 0 SMIT09016 MOL007614 itcm_i_4615 4616 tufulingoside C[C@@H]3O[C@H](Oc2coc1cc(O)cc(O)c1c2=O)[C@H](O)[C@H](O)[C@H]3O 2 SMIT03184 TCMID_I_22085 MOL000629 itcm_i_4616 4617 2,3-dimethoxy-6-methyanthraquinone COc3cc2c(=O)c1cccc(C)c1c(=O)c2cc3OC 2 SMIT04029 MOL001646 itcm_i_4617 4618 (-)-tabernemontanine 2134-98-7 12309360 CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C 2 SMIT10209 MOL009015 itcm_i_4618 4619 7-acetoxy-8-hydroxy-9-isobutyryloxythymol CC(=O)OCc1ccc([C@@](C)(O)COC(=O)C(C)C)c(O)c1 1 SMIT00415 cf_4391 TCMID_I_219 MOL000584 itcm_i_4619 4620 phorbol-12-benzoate-13-benzoate 72294 CHEMBL445729 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 2 SMIT17193 TCMID_I_17169 itcm_i_4620 4621 patchouleny acetate CC(=O)O[C@@H]2/C1=C(C)/CC[C@]13[C@H](C)CC[C@H]2C3(C)C 0 SMIT17114 cf_5587 TCMID_I_16698 itcm_i_4621 4622 hederagenin-28-o-beta-d-glucuronopyranosyl-(1-4)-beta-d-glucopyranoside_qt CC5(C)CCC4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@H]4C5 0 SMIT04299 MOL001968 itcm_i_4622 4623 trans-β-terpineol C=C(C)[C@H]1CC[C@@](C)(O)CC1 0 cf_3994 TCMID_I_20978 itcm_i_4623 4624 tocopherol 21590 14985 CHEMBL47 CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 1 SMIT06874 TCMID_I_32686 MOL005056 itcm_i_4624 4625 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone 129145-53-5 480853 CCC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C CCC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C 3 SMIT06713 MOL004866 itcm_i_4625 4626 3β-[(o-α-l-rhamnopyranosyl-(1->6)-o-β-d-glucopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid β-d-glucopyranosyl ester C[C@@H]%12O[C@@H](OC[C@@H]%11O[C@H](O[C@H]%10[C@H](O)[C@H](O)[C@H](O[C@@H]9CO[C@@H](O[C@H]8[C@@H](O)[C@H](C)O[C@@H](O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]7CC[C@]6(C)/C5=C/C=C\4[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@@]4(C)[C@]5(C)CC[C@H]6C7(C)C)[C@@H]8O)[C@@H](O)[C@@H]9O)O[C@H]%10CO)[C@@H](C)[C@@H](O)[C@@H]%11O)[C@H](O)[C@@H](O)[C@H]%12O 0 cf_5312 itcm_i_4626 4627 beta-isosparteine 24915-04-6 168213 C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@H]3CCCC4 C1CCN2CC3CC(C2C1)CN4C3CCCC4 0 SMIT03884 MOL001475 itcm_i_4627 4628 gnaphalin 70544-90-0 432951 CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO 1 SMIT13810 TCMID_I_24651 MOL013113 itcm_i_4628 4629 ardisianoside e 932018-31-0 16109781 CHEMBL436518 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)CO)CO8)O)C)C)C 0 SMIT11984 TCMID_I_26137 MOL011027 itcm_i_4629 4630 1-cis,5-trans germacrone 6370431 C/C/1=C/CC(=C(C)C)C(=O)C/C(=C/CC1)/C 0 SMIT01129 TCMID_I_8345 MOL012415 itcm_i_4630 4631 dracorhodin TCMID_I_24105 itcm_i_4631 4633 3-o-[β-d-galactopyranosyl-(1->2)-β-d-glucuronopyranosyl]-sophoradiol ethyl ester CCOC(=O)[C@H]7O[C@@H](O[C@H]5CC[C@]4(C)[C@H]3C/C=C\2[C@H]1CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@H]4C5(C)C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]7O 0 cf_3083 itcm_i_4633 4634 schizonepetoside c_qt C/C(CO)=C\1CCC(C)CC1=O 0 SMIT12698 MOL011851 itcm_i_4634 4635 8beta,9alpha-dihydroganoderic acid j 139585040 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12079 MOL011144 itcm_i_4635 4636 atractyloside b 71448952 C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2C[C@@H]1O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1(C2CC(CCC(C2CC1O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT14419 TCMID_I_1975 itcm_i_4636 4637 salviacoccin O=C(O)Cc2c(/C=C/C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)ccc(O)c2O 2 SMIT08627 MOL007133 itcm_i_4637 4638 (1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde 564-94-3 61130 CC1(C2CC=C(C1C2)C=O)C CC1(C2CC=C(C1C2)C=O)C 0 SMIT03166 MOL000609 itcm_i_4638 4639 3,12-dioxo-15,16-epoxy-4-hydroxy-cleroda-13(16),14-diene C[C@@H]2CC[C@]1(C)[C@H](CCC(=O)[C@]1(C)O)[C@@]2(C)CC(=O)c3ccoc3 1 cf_286 TCMID_I_6466 itcm_i_4639 4640 methylselenocysteine 26046-90-2 147004 CHEMBL62382 C[Se]C[C@@H](C(=O)O)N C[Se]CC(C(=O)O)N 0 SMIT07155 MOL005383 itcm_i_4640 4641 methyl 6-o-p-cis-coumaroyl-Β-d-glucopyra-noside 15048037 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O 1 SMIT16570 TCMID_I_14250 itcm_i_4641 4642 bicyclo[3. 2. 2]non-6-en-3-one 106004-12-0 CC12CCC(CC(=O)C1)C=C2 0 SMIT03966 MOL001574 itcm_i_4642 4643 areginal 109-94-4 8025 CHEMBL44215 CCOC=O CCOC=O 0 SMIT08299 MOL006731 itcm_i_4643 4644 l-methionine itcm_i_4644 4645 2,3,7-trihydroxy-5-(3,4-dihydroxy-e-styryl)-6,7,8,9-tetrahydro-5h-benzocycloheptene 101719320 C1CC2=CC(=C(C=C2C(CC1O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1CC2=CC(=C(C=C2C(CC1O)C=CC3=CC(=C(C=C3)O)O)O)O 2 SMIT02870 TCMID_I_26953 MOL000225 itcm_i_4645 4646 9-ethoxy-aristololactam 122739-09-7 195368 CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5 3 SMIT15320 TCMID_I_7393 itcm_i_4646 4648 ermanin 20869-95-8 5352001 CHEMBL309061 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC 3 SMIT09455 MOL008127 itcm_i_4648 4649 pregn-4-ene-3,16-dione CC[C@@H]3C(=O)C[C@@H]4[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT03523 MOL001044 itcm_i_4649 4650 1-undecene 821-95-4 13190 CCCCCCCCCC=C CCCCCCCCCC=C 0 SMIT06645 TCMID_I_23746 MOL004790 itcm_i_4650 4651 methyl rel-(2r,3s,4r)-3-ethyl-2-(beta-l-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2h-pyran-5-carboxylate 339158-20-2 COc2cc(CC/C=C/C(=O)N1CCCCC1)ccc2O 1 SMIT06974 MOL005178 itcm_i_4651 4652 ermanthin 37936-58-6 100572 CHEMBL451364 CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C 0 SMIT11813 TCMID_I_30953 MOL010831 itcm_i_4652 4653 sesamose 58985-23-2 441430 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(O3)(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O 0 SMIT10932 MOL009850 itcm_i_4653 4654 alanine TCMID_I_24533 itcm_i_4654 4655 glycoside e C[C@@H]5O[C@@H](O[C@@H](C)[C@@]4(O)CC[C@H]3[C@@H]2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C)C[C@H](O)[C@H]5O 0 SMIT07387 cf_5597 TCMID_I_8827 MOL005663 itcm_i_4655 4656 urushio iii 492-91-1 5281862 CCC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)O 1 SMIT19537 TCMID_I_32181 itcm_i_4656 4657 eudesma-5,11(13)-dien-8,12-olide 80367-94-8 CC1CCCC2(C)CC3OC(=O)C(=C)C3C=C12 0 SMIT11815 MOL010833 itcm_i_4657 4658 bisdehydrostemoninine 11842856 CHEMBL495647 CC[C@H]1[C@H]2[C@@H](CCCN3C2=CC=C3[C@@H]4C[C@@H](C(=O)O4)C)O[C@]15C=C(C(=O)O5)C CCC1C2C(CCCN3C2=CC=C3C4CC(C(=O)O4)C)OC15C=C(C(=O)O5)C 1 SMIT10519 TCMID_I_26181 MOL009380 itcm_i_4658 4659 dictamnoside m 11758227 C[C@]12CC[C@H]([C@H](C1[C@](CC[C@@H]2O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(C)(C)O CC12CCC(C(C1C(CCC2O)(C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(C)(C)O 0 cf_596 TCMID_I_5453 itcm_i_4659 4660 4,7-dimethyl-1-tetralone 5316902 CC1CCC(=O)C2=C1C=CC(=C2)C CC1CCC(=O)C2=C1C=CC(=C2)C 1 SMIT00547 TCMID_I_6412 MOL004039 itcm_i_4660 4661 (3r,6r,9r,12s,15r,21s)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 164991-91-7 178097 CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4 CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4 2 SMIT10118 MOL008909 itcm_i_4661 4662 maackian SMIT02383 TCMID_I_25020 itcm_i_4662 4663 triterpenoidsaponin_qt O[C@H]1CC[C@]2([C@@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@H]1CC[C@@]1([C@@H]2CC(CC1)(C)C)C=O)C)C SMIT09216 MOL007858 itcm_i_4663 4664 pharbitic acid b_qt 4289-32-0 O=C3[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)Oc2ccccc2N3O 1 SMIT07048 MOL005263 itcm_i_4664 4665 esculentoside a COc5c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc([C@@H]3COc2cc(O)ccc2C3)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5OC 2 SMIT05848 TCMID_I_7367 MOL003832 itcm_i_4665 4666 regelindiol a 121880-08-8 129521 C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC CC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC 0 SMIT05335 TCMID_I_18566 MOL003221 itcm_i_4666 4667 thap 480-66-0 68073 CHEMBL452477 CC(=O)C1=C(C=C(C=C1O)O)O CC(=O)C1=C(C=C(C=C1O)O)O 1 SMIT06241 MOL004297 itcm_i_4667 4669 hexyl hexoate 6378-65-0 22873 CHEMBL3187323 CCCCCCOC(=O)CCCCC CCCCCCOC(=O)CCCCC 0 SMIT06930 MOL005128 itcm_i_4669 4670 hypoxanthinenucleoside 6021 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 SMIT15932 TCMID_I_10913 itcm_i_4670 4671 thalifaretine 105418-69-7 101216513 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=CC=CC5=C6C7=C(C=C54)N(CCC7=C(C(=C6OC)OC)OC)C)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=CC=CC5=C6C7=C(C=C54)N(CCC7=C(C(=C6OC)OC)OC)C)O)OC 5 SMIT10038 MOL008816 itcm_i_4671 4672 patrinalloside 113349-26-1 CC(C)CC(=O)O[C@H]2O/C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)\C3C[C@@H](O)[C@@H](CO)C23 0 SMIT04062 MOL001686 itcm_i_4672 4673 (z)-2-octen-2-ol 59918853 CCCCC/C=C(/C)\O 0 SMIT09651 MOL008344 itcm_i_4673 4674 methyl hydrocinnamate 103-25-3 7643 CHEMBL2252087 COC(=O)CCC1=CC=CC=C1 COC(=O)CCC1=CC=CC=C1 1 SMIT03965 MOL001573 itcm_i_4674 4675 (2ar,2'r,4r,6ar,6bs,8as,8br,11as,12ar,12br)-4-((s)-2-(2,6-dimethylphenyl)propoxy)-5',5',6a,8a-tetramethyl-8-methylenedocosahydro-1h-spiro[pentaleno[2,1-a]phenanthrene-10,2'-pyran] C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09828 MOL008559 itcm_i_4675 4676 macranthoside a CCC1CC(C)(C)CCC1(CC[C@]7(C)/C=C\C[C@@H]6[C@@]5(C)CC[C@H](O)[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@@H]5CC[C@]67C)C(=O)O 0 cf_3380 TCMID_I_13295 itcm_i_4676 4677 graynotoxin ?4678-45-9 11057730 CHEMBL454313 C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C 0 SMIT06942 MOL005141 itcm_i_4677 4678 sinapinic acid 530-59-6 637775 CHEMBL109341 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O COC1=CC(=CC(=C1O)OC)C=CC(=O)O 1 SMIT05922 MOL003921 itcm_i_4678 4679 panial COc2ccc1ccc(=O)oc1c2[C@H](O)/C=C(C)/C=O 2 cf_3462 TCMID_I_16593 itcm_i_4679 4680 (5r)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one 529510-66-5 10086048 C1=CC=C(C=C1)CCC(=O)C[C@@H](CCC2=CC=C(C=C2)O)O 2 SMIT04772 MOL002553 itcm_i_4680 4681 3-isopropyl-6-isobutyl-2,5-piperazinedione 5625-50-3 138543 CC(C)CC1C(=O)NC(C(=O)N1)C(C)C CC(C)CC1C(=O)NC(C(=O)N1)C(C)C 0 SMIT13832 MOL013140 itcm_i_4681 4682 protoanemonin 108-28-1 66948 C=C1C=CC(=O)O1 C=C1C=CC(=O)O1 0 SMIT07331 TCMID_I_24132 MOL005601 itcm_i_4682 4683 thalmidine 5096-71-9 100230 CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT10006 MOL008783 itcm_i_4683 4684 1,2-diethyl-3-methylcyclohexylamine COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10615 MOL009491 itcm_i_4684 4685 s-propyl-l-cystein 101975 CCCSC[C@@H](C(=O)O)N 0 SMIT17329 TCMID_I_17923 itcm_i_4685 4686 benzoylgomisin o 130783-32-3 91826818 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 3 SMIT10160 TCMID_I_25200 MOL008961 itcm_i_4686 4687 santalicacid 14059046 C/C(=C\CCC1(C2CCC(C2)C1=C)C)/C(=O)O 0 SMIT17578 TCMID_I_19290 itcm_i_4687 4688 ingenol-20-hexadecanoate 124511085 CHEMBL4470845 CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 SMIT15944 TCMID_I_11057 itcm_i_4688 4689 sanleng 163860-24-0 CCCCCCCC[C@@H](O)C(O)/C=C\[C@@H](O)CCCCC(=O)O 0 SMIT03756 MOL001313 itcm_i_4689 4690 mogroside Ⅳe CC1COC8(CC1O)OC7CC6C5C/C=C\4CC(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)CCC4(C)C5CCC6(C)C7C8C 0 SMIT11215 MOL010145 itcm_i_4690 4691 crotin i, ii SMIT18648 TCMID_I_24545 itcm_i_4691 4692 1,2,3,3alpha,8,8alpha-hexahydro-2,2,8-trimethyl-5,6-azulenedimethanol C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT10144 TCMID_I_31099 MOL008943 itcm_i_4692 4693 wln: qr bvo1r 118-58-1 8363 CHEMBL460124 C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O 2 SMIT05565 MOL003506 itcm_i_4693 4694 anhydrorhodovibrin 5085-16-5 5368308 CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C 0 SMIT10748 MOL009649 itcm_i_4694 4695 bzm 120-51-4 2345 CHEMBL1239 C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 2 SMIT05175 MOL003032 itcm_i_4695 4696 1-vinyl-4methoxy-beta-carboline 179485 CHEMBL265515 COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=C 3 SMIT19543 TCMID_I_32206 itcm_i_4696 4697 20-(r)-ginsenoside rh2_qt 112246-15-8 54580480 CHEMBL1783835 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C 0 SMIT13372 MOL012633 itcm_i_4697 4698 (3r,8s,9r,10r,13r,14s,17r)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(e,2r)-6-methyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydr 6324887 C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@H](C6(C)C)O)C)C)C 0 SMIT04669 MOL002433 itcm_i_4698 4699 daucoidin a 103629-87-4 56776196 C/C=C(/C)\C(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O CC=C(C)C(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 SMIT14901 TCMID_I_4676 itcm_i_4699 4700 2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11942 TCMID_I_26154 MOL010983 itcm_i_4700 4701 tolan 501-65-5 10390 CHEMBL223309 C1=CC=C(C=C1)C#CC2=CC=CC=C2 C1=CC=C(C=C1)C#CC2=CC=CC=C2 2 SMIT05539 MOL003476 itcm_i_4701 4702 cassiaside a 123914-49-8 164146 CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT08083 MOL006473 itcm_i_4702 4703 vitexifolin b 101181864 C[C@@H]1CC[C@@]2([C@H]([C@]1(C)CC[C@](C)(C=C)O)CC[C@@H]([C@@]2(C)O)O)C CC1CCC2(C(C1(C)CCC(C)(C=C)O)CCC(C2(C)O)O)C 0 SMIT12752 TCMID_I_22560 MOL011911 itcm_i_4703 4704 methyl 9,10-dioxoanthracene-2-carboxylate 32114-48-0 3146261 COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O 2 SMIT10633 MOL009512 itcm_i_4704 4705 (2s,3s)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one C=C(C)[C@@H]3CC[C@]2(C)[C@H](CC[C@@H]1/C=C(OO)\C[C@]12C)[C@@]3(C)CCC(=O)O 0 SMIT06337 MOL004411 itcm_i_4705 4706 papyrioside l-Ⅱb 72933-67-6 COC7/C=C\5C1CC(C)(C)C(=O)CC1(C(=O)OC4OC(COC3OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C(O)C4O)CCC5(C)C8(C)CCC6C(C)(C)C(O)CCC6(C)C78 0 SMIT09346 MOL008008 itcm_i_4706 4707 alpha-elemene 5951-67-7 80048 CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C CC(C)C1=CC(=C(C)C)CCC1(C)C=C 0 SMIT02145 TCMID_I_24459 itcm_i_4707 4708 neo-przewaquinone a 630057-39-5 56932940 C/C/1=C\CCC2=C(C=CC3=C2C(=O)C(=O)C4=C3OC=C4C)C(=C)CCCC5=C1C=CC6=C5C(=O)C(=O)C7=C6OC=C7C CC1=CCCC2=C(C=CC3=C2C(=O)C(=O)C4=C3OC=C4C)C(=C)CCCC5=C1C=CC6=C5C(=O)C(=O)C7=C6OC=C7C 4 SMIT08572 TCMID_I_15444 MOL007062 itcm_i_4708 4709 tsugaricacid a 15292985 CHEMBL497273 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C 0 SMIT18096 TCMID_I_22052 itcm_i_4709 4710 (1z,5z)-cyclodeca-1,5-diene 17755-14-5 70764 C1CCC=CCCC=CC1 C1CCC=CCCC=CC1 0 SMIT10782 MOL009692 itcm_i_4710 4711 khellol glucoside 17226-75-4 441966 CHEMBL3989710 COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O 3 SMIT06041 MOL004059 itcm_i_4711 4712 (-)-alpha-pinene 7785-26-4 440968 CHEMBL3109297 CC1=CC[C@H]2C[C@@H]1C2(C)C CC1=CCC2CC1C2(C)C 0 SMIT02791 MOL000125 itcm_i_4712 4713 (2s,3s,4s,5s)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran 53250-50-3 442876 C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C 2 SMIT02938 MOL000314 itcm_i_4713 4714 bruceaketolic acid 81498-26-2 [H][C@]24C[C@H](C(C)=O)[C@@](C)(CC(=O)O)C1[C@@H](O)[C@H](O)C3(C(=O)OC)OC[C@]12[C@]3([H])[C@H](OC(C)=O)C(=O)O4 0 SMIT00278 TCMID_I_23610 MOL008074 itcm_i_4714 4715 pristimerin 1258-84-0 159516 CHEMBL54804 CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O 0 SMIT05556 TCMID_I_17848 MOL003497 itcm_i_4715 4716 licoisoflavanone 66067-26-3 392443 CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)C CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)C 2 SMIT01019 TCMID_I_31430 MOL004885 itcm_i_4716 4717 motiol CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)C 0 SMIT01949 TCMID_I_23939 itcm_i_4717 4718 trans-n-methyl-2,6-bis(2-hydroxybutyl)-?-piperideine CC[C@H](O)C[C@@H]1CCCC(C[C@@H](O)CC)N1C 0 SMIT13011 MOL012223 itcm_i_4718 4719 5-methyl kaempferol Cc2cc(O)cc3oc(c1ccc(O)cc1)c(O)c(=O)c23 3 SMIT13174 TCMID_I_14534 MOL012421 itcm_i_4719 4720 tubeimoside itcm_i_4720 4721 bruceine a 25514-31-2 160006 CHEMBL250451 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT09434 TCMID_I_2664 MOL008106 itcm_i_4721 4722 6,6-dimethyl-3-methylene bicyclo[3.1.1]-heptane C=[O+2]7c2c(OC)cc4cc[n+](C)c3Cc9ccc8O[C+]1(C)(C/C=C(/C=C\CC1)\C[C@@H]6c5cc(Oc2c34)c(cc5CCN6C)C7C)Oc8c9 4 SMIT07438 MOL005717 itcm_i_4722 4723 elemicine COC1=CC(=CC(=C1OC)OC)CC=C COC1=CC(=CC(=C1OC)OC)CC=C 1 SMIT01888 TCMID_I_23777 itcm_i_4723 4724 hexanorcucurbitacin f 96253-53-1 23247204 CHEMBL484847 CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O CC(=O)C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O 0 cf_3700 TCMID_I_9516 itcm_i_4724 4725 2-propenoic acid-3-phenyl-butyl ester 538-65-8 5273465 CHEMBL1911049 CCCCOC(=O)/C=C/C1=CC=CC=C1 CCCCOC(=O)C=CC1=CC=CC=C1 1 SMIT12979 MOL012185 itcm_i_4725 4726 iaurolitsine SMIT01973 TCMID_I_24000 itcm_i_4726 4727 tridecylene 2437-56-1 17095 CHEMBL3186542 CCCCCCCCCCCC=C CCCCCCCCCCCC=C 0 SMIT03674 MOL001224 itcm_i_4727 4728 elaeocarpusin 102382-31-0 O[C@H]1COC2(O)[C@@H]1OC(=O)[C@]23OC4(O)C(=O)CC35[C@H]6c7c(O[C@@]46O)c(O)c(O)cc7C(=O)O[C@H]8[C@@H](O[C@@H]9COC(=O)c%10cc(O)c(O)c(O)c%10c%11c(O)c(O)c(O)cc%11C(=O)O[C@H]8[C@@H]9OC5=O)OC(=O)c%12cc(O)c(O)c(O)c%12 4 SMIT08349 TCMID_I_6729 MOL006784 itcm_i_4728 4729 levistolide-a 88182-33-6 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1 0 SMIT04493 MOL002200 itcm_i_4729 4730 9-undecenoic acid,2,6,10-trimethyl- O=C(O)[C@@H](CCC[C@@H](CC/C=C(C)/C)C)C 0 SMIT12536 MOL011665 itcm_i_4730 4731 heteroclitin e 140369-77-3 15929161 C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C 1 SMIT10369 TCMID_I_9463 MOL009205 itcm_i_4731 4732 epsilon-cadinene 1080-67-7 12302130 CC(C)[C@@H]1CCC(=C)[C@H]2[C@H]1CC(=C)CC2 CC(C)C1CCC(=C)C2C1CC(=C)CC2 0 SMIT06138 TCMID_I_30704 MOL004174 itcm_i_4732 4733 stigmasterol-3-o-Β-d-glucoside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09045 MOL007653 itcm_i_4733 4734 ardisianoside h_qt 932018-34-3 [H][C@@]%12(O[C@@H]4[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)C[C@H]2O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@]4([H])O[C@H]%11CO[C@@]([H])(O[C@H]9CC[C@@]5(C)[C@@]([H])(CC[C@]7(C)[C@]5([H])CC[C@]8(C)[C@]6([H])CC(C)(C)CCC6(C(=O)O)[C@H](O)C[C@@]78C)C9(C)C)[C@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)C[C@H]%10O)[C@H]%11O)OCC[C@H](O)[C@H]%12O 0 SMIT11990 MOL011033 itcm_i_4734 4735 corysamine 30243-28-8 147329 CHEMBL3558290 CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC6=C(C=C5CC4)OCO6)OCO3 CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC6=C(C=C5CC4)OCO6)OCO3 3 SMIT03872 TCMID_I_32678 MOL001459 itcm_i_4735 4736 ganodericacid am1 71461264 CHEMBL2205003 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT15473 TCMID_I_8164 itcm_i_4736 4737 arjunetin 21152828 CHEMBL3987111 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT03867 TCMID_I_40054 MOL001448 itcm_i_4737 4738 hericenone h 10416073 CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC 1 SMIT04870 TCMID_I_9435 MOL002672 itcm_i_4738 4739 (1s,2r,4r)-neoiso-dihydrocarveol 51773-45-6 443166 C[C@H]1CC[C@H](C[C@H]1O)C(=C)C CC1CCC(CC1O)C(=C)C 0 SMIT02725 MOL000039 itcm_i_4739 4740 ganodericacid t-q 10436380 CHEMBL4126919 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C 0 SMIT15480 TCMID_I_8172 itcm_i_4740 4741 icaride a2 C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]4(C)[C@@H]2CC/C3=C/C(=O)C[C@]34C 0 SMIT06348 TCMID_I_31297 MOL004424 itcm_i_4741 4742 furanodiene 57566-47-9 636458 CHEMBL324514 C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2C CC1=CCC2=C(CC(=CCC1)C)OC=C2C 1 SMIT03401 TCMID_I_8013 MOL000899|MOL004269 itcm_i_4742 4743 glucoiberin(e) 554-88-1 9548622 CS(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O 0 SMIT02704 MOL000015 itcm_i_4743 4744 clarkeanidine 99615-99-3 127376 COC1=C(C2=C(CCN3[C@H]2CC4=C(C3)C(=C(C=C4)OC)O)C=C1)O COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)O)C=C1)O 2 SMIT06155 MOL004193 itcm_i_4744 4745 rheidin c 5320959 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)OC 4 SMIT04543 cf_1624 TCMID_I_18743 MOL002266 itcm_i_4745 4746 dichotomoside a 11203673 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O 2 SMIT15037 TCMID_I_5426 itcm_i_4746 4747 3-methyl-6-(1-methylethylidene)-cyclohexene 586-63-0 102443 CC1CCC(=C(C)C)C=C1 CC1CCC(=C(C)C)C=C1 0 SMIT07435 MOL005712 itcm_i_4747 4748 methylprotodioscin_qt 54522-52-0 11263254 CHEMBL453625 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 SMIT05894 MOL003889 itcm_i_4748 4749 sanguiin 13917514 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O 3 SMIT18606 TCMID_I_24414 itcm_i_4749 4750 (2r)-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone 34175-96-7 115049 CHEMBL1728959 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C 1 SMIT07988 MOL006347 itcm_i_4750 4751 alisol b 18649-93-9 15558620 CHEMBL2059712 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O 0 SMIT03349 TCMID_I_893 MOL000830 itcm_i_4751 4752 cis-4-tetradecenoic acid 5312399 CCCCCCCCC/C=C\CCC(=O)O CCCCCCCCCC=CCCC(=O)O 0 SMIT19489 TCMID_I_32012 itcm_i_4752 4753 cis-p-coumarate 4501-31-9 1549106 CHEMBL2336752 C1=CC(=CC=C1/C=C\C(=O)O)O C1=CC(=CC=C1C=CC(=O)O)O 1 SMIT03006 MOL000397 itcm_i_4753 4754 ningpogenin 11084315 CHEMBL1172170 C1CO[C@@H]2[C@H]1[C@@H](C(=C2)CO)CO 0 SMIT16861 TCMID_I_15606 itcm_i_4754 4755 trifolirhizin-6''-o-malonate 14841223 C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6 2 SMIT17999 cf_3642 TCMID_I_21622 itcm_i_4755 4756 5-en-3β,15α-dihydroxyandrost-17-one C[C@]34CCC2C(C/C=C\1C[C@@H](O)CC[C@@]12C)C3[C@@H](O)CC4=O 0 cf_6955 itcm_i_4756 4757 76464-71-6 76464-71-6 156707 CHEMBL459610 CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C 2 SMIT13479 MOL012748 itcm_i_4757 4758 anisocoumarin,h C/C(C)=C/[C@@H](O)C/C(C)=C\COc2ccc1ccc(=O)oc1c2 2 SMIT12792 TCMID_I_27992 MOL011965 itcm_i_4758 4759 patrinoside-aglycone 76319-15-8 3059326 CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C[C@H]([C@H]2CO)O)C(=CO1)CO CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)CO 0 SMIT04063 MOL001687 itcm_i_4759 4760 1-ethylidene-1h-indene 2471-83-2 5372637 C/C=C/1\C=CC2=CC=CC=C21 CC=C1C=CC2=CC=CC=C21 1 SMIT05516 MOL003452 itcm_i_4760 4761 ostruthin 148-83-4 5281420 CHEMBL1812645 CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C 2 SMIT05667 TCMID_I_16253 MOL003626 itcm_i_4761 4762 peruviol 7212-44-4 5284507 CHEMBL25424 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 SMIT04725 MOL002504 itcm_i_4762 4763 5-p-cis-coumaroylquinicacid 90478782 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)O)O)O 1 SMIT14783 TCMID_I_4182 itcm_i_4763 4764 2-methylheptan-4-one 626-33-5 69378 CCCC(=O)CC(C)C CCCC(=O)CC(C)C 0 SMIT11719 MOL010715 itcm_i_4764 4765 yadanzioside a_qt 95258-15-4 72956 CHEMBL2367704 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09396 MOL008065 itcm_i_4765 4766 isoarborinol 5532-41-2 12305182 CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C 0 SMIT04225 TCMID_I_11231 MOL001874 itcm_i_4766 4767 peltatin b 518-29-6 92122 CHEMBL97543 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 SMIT04086 MOL001717 itcm_i_4767 4768 2-hydroxy-3-hydroxymethylanthracenequinone 44445519 CHEMBL251490 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O 2 SMIT10636 MOL009515 itcm_i_4768 4769 rugosin d 100897-76-5 16129626 CHEMBL454004 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT11739 cf_4198 TCMID_I_19042 MOL010741 itcm_i_4769 4770 1,2-dihydroxy-8(9)-ene-p-menthane 441246 CHEMBL4213960 CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O 0 SMIT15106 TCMID_I_5867 itcm_i_4770 4771 stearyl acetate 822-23-1 69968 CCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCOC(=O)C 0 SMIT07148 MOL005375 itcm_i_4771 4772 quercetin-3,7-diglucoside 6892-74-6 10121947 CHEMBL591113 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT17397 TCMID_I_18330 itcm_i_4772 4773 ergosta-7-ene-3Β,5Α,6Β-triol CC(C)[C@H](C)CCC(C)[C@H]4CC[C@H]3/C2=C/C(O)C1(O)CC(O)CCC1(C)[C@H]2CCC34C 0 SMIT13545 MOL012815 itcm_i_4773 4774 shengmanol xyloside 82868-97-1 158275 C[C@@H]1C[C@@H](O[C@]2([C@H]1[C@]3(CCC45C[C@@]46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H]8C(O8)(C)C CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8C(O8)(C)C 0 SMIT17692 TCMID_I_19785 itcm_i_4774 4775 1-ethoxyoctane 929-61-3 94664 CCCCCCCCOCC CCCCCCCCOCC 0 SMIT09945 MOL008708 itcm_i_4775 4776 8-prenylated eriodictyol OC[C@H]2O[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O 1 SMIT06817 TCMID_I_17812 MOL004993 itcm_i_4776 4777 pyroglutamicacidn-fructoside SMIT17388 TCMID_I_18253 itcm_i_4777 4778 [(e)-3-phenylprop-2-enyl] (z)-3-phenylprop-2-enoate 122-69-0 1550890 CHEMBL1095954 C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 2 SMIT05951 MOL003952 itcm_i_4778 4779 sanggenone c 80651-76-9 442458 CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O 4 SMIT13481 MOL012750 itcm_i_4779 4780 isogoycyrol COc4cc3oc(=O)c2c1ccc(O)cc1oc2c3c5OC(C)(C)CCc45 4 SMIT12470 TCMID_I_31353 MOL011594 itcm_i_4780 4781 methylene tanshinquinone 67656-29-5 105118 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C 2 SMIT16612 TCMID_I_14384 itcm_i_4781 4782 fat TCMID_I_24297 itcm_i_4782 4783 octyl formate 112-32-3 8176 CCCCCCCCOC=O CCCCCCCCOC=O 0 SMIT06296 MOL004366 itcm_i_4783 4784 salvianolic acid n 49769102 C1=CC2=CC(=C(C=C2OC3C1C=C(C=C3O)/C=C/C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O C1=CC2=CC(=C(C=C2OC3C1C=C(C=C3O)C=CC(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O 2 SMIT08584 MOL007075 itcm_i_4784 4785 5-[(z)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]resorcinol 155-58-8 637213 CHEMBL109266 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 2 SMIT04540 MOL002262 itcm_i_4785 4786 6-o-methyl catalpol 6325637 CO[C@H]1[C@@H]2C=COC([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT11964 cf_5692 TCMID_I_14215 MOL011005 itcm_i_4786 4787 isopulegyl acetate 57576-09-7 94579 CHEMBL3120645 C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(=C)C CC1CCC(C(C1)OC(=O)C)C(=C)C 0 SMIT08945 MOL007531 itcm_i_4787 4788 sytingaldehyde SMIT19480 TCMID_I_31946 itcm_i_4788 4789 calvatic acid 54723-08-9 99679 CHEMBL131824 C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-] C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-] 1 SMIT13753 MOL013050 itcm_i_4789 4790 olitoriside_qt COC(=O)/C2=C/O[C@H](O)C3/C(CO)=C\[C@H](OC(=O)/C=C/c1ccc(O)cc1)C23 1 SMIT07004 MOL005212 itcm_i_4790 4791 soyasaponin a2 78693-93-3 157241 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC([C@@H]([C@@H]2O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C 0 SMIT10830 TCMID_I_20106 MOL009744 itcm_i_4791 4792 burcellin b CC1/C=C/4\C(=C/C1=O)O[C@H](c3ccc2OCOc2c3)C4C.COC 1 SMIT12918 MOL012118 itcm_i_4792 4793 xanthotoxol 8-o-Β-d-glucopyranoside SMIT18235 TCMID_I_22760 itcm_i_4793 4794 1,1-dichloro-2-hexyl-cyclopropane 5685-42-7 544574 CCCCCCC1CC1(Cl)Cl CCCCCCC1CC1(Cl)Cl 0 SMIT09652 MOL008345 itcm_i_4794 4795 8Β-ethoxy atractylenolide ?113269-35-5 14448075 CCO[C@]12C[C@]3(CCCC(=C)[C@@H]3CC1=C(C(=O)O2)C)C 0 SMIT02750 MOL000072 itcm_i_4795 4796 n,n'-bis(3-aminopropyl)heptane-1,7-diamine 119341-65-0 492218 CHEMBL80874 C(CCCNCCCN)CCCNCCCN C(CCCNCCCN)CCCNCCCN 0 SMIT10804 MOL009715 itcm_i_4796 4797 7-o-methylluteolin-6-c-beta-glucoside_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10745 MOL009646 itcm_i_4797 4798 tinnevellin glucoside 80358-06-1 157631 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT04635 MOL002381 itcm_i_4798 4799 n-butyl-Β-d-fructoufranoside 67884-27-9 50914217 CCCCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO CCCCOC1(C(C(C(CO1)O)O)O)CO 0 SMIT04282 MOL001947 itcm_i_4799 4800 [epicatechin-(48)]5-epicatechin 88847-05-6 16129623 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 12 SMIT01015 TCMID_I_25805 MOL002282 itcm_i_4800 4801 (1r)-2-methyl-1-phenylprop-2-en-1-ol 7015153 CC(=C)[C@H](C1=CC=CC=C1)O CC(=C)C(C1=CC=CC=C1)O 1 SMIT02718 MOL000030 itcm_i_4801 4802 esculentoside j 101613228 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)CO 0 SMIT05837 MOL003821 itcm_i_4802 4803 kansuiphorin c 133898-77-8 102004601 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C 1 SMIT16175 TCMID_I_12143 itcm_i_4803 4804 octadec-7-enoic acid 14122-42-0 4602094 CCCCCCCCCCC=CCCCCCC(=O)O CCCCCCCCCCC=CCCCCCC(=O)O 0 SMIT04208 MOL001855 itcm_i_4804 4805 acetyl isobutyryl 7493-58-5 24115 CC(C)C(=O)C(=O)C CC(C)C(=O)C(=O)C 0 SMIT04767 MOL002548 itcm_i_4805 4806 ascorbic acid TCMID_I_23040 itcm_i_4806 4807 2,3-digalloylglucose 469-32-9 44584241 CHEMBL465414 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 SMIT04572 MOL002305 itcm_i_4807 4808 13-deoxo-13 alpha-acetyloxy-1-deoxynortaxine i [C@@]12([C@@H](C(=C)[C@H](CC1)OC(=O)C[C@@H](N)C1=CC=CC=C1)[C@@H]([C@@H]1C(C(=C([C@H](C1)OC(=O)C)C)[C@H]([C@@H]2O)OC(=O)C)(C)C)O)C SMIT01142 TCMID_I_30859 MOL002383 itcm_i_4808 4809 camphen hydrate SMIT01740 TCMID_I_23418 itcm_i_4809 4810 [(2s,3r,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 104086-76-2 446696 CHEMBL1232305 C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)N C1CC(OC1COP(=O)(O)O)N2C=CC(=NC2=O)N 1 SMIT13539 MOL012809 itcm_i_4810 4811 (e)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein 265096-89-7 10597338 COC1=C(C2=C(C=C1)C=CC(=O)O2)/C=C(/C=O)\C3=C(C=CC4=C3OC(=O)C=C4)OC COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC 4 SMIT05651 MOL003605 itcm_i_4811 4812 caruilignan b 10365381 COC1=CC(=CC(=C1OC)OC)[C@]2([C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC 2 SMIT14591 TCMID_I_3228 itcm_i_4812 4813 indole-3-acetonitrile-6-o-Β-d-glucopyranoside_qt N#CCc1c[nH]c2cc(O)ccc12 2 SMIT04179 MOL001825 itcm_i_4813 4814 isopropyl idenekirenol 5318633 C[C@@]1(CCC2C(=C1)CCC3C2(C[C@@H](C[C@@]3(C)CO)O)C)C4COC(O4)(C)C 0 cf_5480 TCMID_I_11620 itcm_i_4814 4815 5'-hydroxyiso-muronulatol-2',5'-di-o-glucoside_qt COc4c(O)cc([C@@H]2COc1cc(O)ccc1C2)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC 2 SMIT02989 MOL000375 itcm_i_4815 4816 isorhamnetin-3-o-neohesperidoside 24204448 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O 3 SMIT07770 TCMID_I_11659 MOL006096 itcm_i_4816 4817 catalposide_qt 6736-85-2 93039 CHEMBL2332354 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT08250 MOL006677 itcm_i_4817 4818 anemoside a3 129724-84-1 11721847 CHEMBL443387 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O 0 SMIT04292 TCMID_I_1181 MOL001961 itcm_i_4818 4819 3β-hydroxylanosta-7,9(11),24-trien-21-oic acid C/C(C)=C\CC[C@H](C(=O)O)[C@@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)C2=C\C[C@]34C 0 cf_2269 TCMID_I_41109 MOL000274 itcm_i_4819 4820 gazarin 4460-86-0 20525 CHEMBL1164301 COC1=CC(=C(C=C1C=O)OC)OC COC1=CC(=C(C=C1C=O)OC)OC 1 SMIT05609 MOL003554 itcm_i_4820 4821 isomer-of-magnofl,orine CC2(O)/C(O)=C(C(=O)/C=C/c1ccc(O)cc1)\C(=O)\C4=C2\C6C5/C(C(=O)/C=C\c3ccc(O)cc3)=C(O)\C(O)(O)C(=O)C(C4)[C@@H]56 2 SMIT08025 TCMID_I_30284 MOL006396 itcm_i_4821 4822 peroxyergosterol 2061-64-5 5351516 CHEMBL434750 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C 0 SMIT12100 MOL011169 itcm_i_4822 4823 d-1-o-methyl mucoinositol [C@H]1([C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)OC SMIT19373 TCMID_I_31665 MOL005510 itcm_i_4823 4824 (3s,4ar,6ar,6ar,6br,8s,8as,9s,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1h-picene-3,8,9-triol 71876-60-3 9890380 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2([C@H](C=C1C)O)C)O)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C=C1C)O)C)O)C)C)(C)C)O)C 0 SMIT12674 MOL011823 itcm_i_4824 4825 7-hydroxyaloin 82461-12-9 158096 C1=CC(=C(C2=C1[C@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT06855 TCMID_I_31141 MOL005036 itcm_i_4825 4826 (-)-noradrenaline 51-41-2 439260 CHEMBL1437 C1=CC(=C(C=C1[C@H](CN)O)O)O C1=CC(=C(C=C1C(CN)O)O)O 1 SMIT08232 TCMID_I_23053 MOL006654 itcm_i_4826 4827 scutevulin 80713-32-2 5321205 CHEMBL2235250 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O 3 SMIT13042 TCMID_I_19573 MOL012267 itcm_i_4827 4828 1h-indole-3-carboxylic,acid 131707-24-9 1252264 CHEMBL4102199 CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3 CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3 3 SMIT03342 TCMID_I_29307 MOL000823 itcm_i_4828 4829 4-hydroxy-3-indolyl methyl glucosinolate 5486562 C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 SMIT15862 TCMID_I_10231 itcm_i_4829 4830 (3as,4r,6as)-4-hydroxy-6,6a-dimethylol-3a,4-dihydro-3h-cyclopenta[d]furan-2-one 103744-81-6 21637649 C1[C@H]2[C@@H](C=C([C@]2(OC1=O)CO)CO)O 0 SMIT05752 MOL003722 itcm_i_4830 4831 13-methyldehydrocorydalmine CO[C@H]1C[C@@]5(C)/C(=C1/[C@H](C)C[C@H](OC(C)=O)C2O[C@@]2(C)C)C[C@H](O)[C@H]4[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]45C 0 SMIT06170 MOL004209 itcm_i_4831 4832 (+)-medioresinol 40957-99-1 181681 CHEMBL376507 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC 2 SMIT00747 TCMID_I_13633 MOL009009 itcm_i_4832 4833 2-methyl-p-methylphenyl-2-heptene C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10638 MOL009518 itcm_i_4833 4834 paeonin,b_qt C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT08545 MOL007029 itcm_i_4834 4835 delta22－stigmastenol SMIT18706 TCMID_I_24843 itcm_i_4835 4836 1,1-diethoxyoctane 54889-48-4 101364 CCCCCCCC(OCC)OCC CCCCCCCC(OCC)OCC 0 SMIT05512 MOL003448 itcm_i_4836 4837 yomogi alcohol 26127-98-0 5315406 CC(C)(C=C)/C=C/C(C)(C)O CC(C)(C=C)C=CC(C)(C)O 0 SMIT07349 MOL005620 itcm_i_4837 4838 mahuannin k C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT10352 MOL009188 itcm_i_4838 4839 withaferine 5119-48-2 265237 CHEMBL517080 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO 0 SMIT05683 MOL003644 itcm_i_4839 4840 atractyloside e 71448955 C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC12CCC(CC1C(=C)CC(C2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C(C)(C)OC5C(C(C(C(O5)CO)O)O)O 0 SMIT14422 TCMID_I_1978 itcm_i_4840 4841 triterpenoidsaponin 73362 C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@]7([C@]6(CC[C@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)C)[C@@]4(CC(CC5)(C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 SMIT00945 TCMID_I_24221 MOL007857 itcm_i_4841 4842 dammar-20(22),24-diene-3Β,6Α,12Β-triol C/C(C)=C\C\C=C(C)/C1CCC4(C)C1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13384 MOL012645 itcm_i_4842 4843 trimethyl citrate 1587-20-8 74112 CHEMBL455514 COC(=O)CC(CC(=O)OC)(C(=O)OC)O COC(=O)CC(CC(=O)OC)(C(=O)OC)O 0 SMIT02927 MOL000299 itcm_i_4843 4844 11-eicosenoicacid 5282769 CCCCCCCC/C=C/CCCCCCCCCC(=O)O 0 SMIT15227 TCMID_I_6724 itcm_i_4844 4845 phorbol 17673-25-5 442070 CHEMBL124518 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O 0 SMIT04021 TCMID_I_17167 MOL001638 itcm_i_4845 4846 withafastuosin f 15837750 CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)O)C)CO CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)O)C)CO 0 SMIT12416 MOL011535 itcm_i_4846 4847 p-hydroxyphenethyl-p-hydroxybenzoate CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT12410 MOL011528 itcm_i_4847 4848 adiantifoline 20823-96-5 167937 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT10008 TCMID_I_631 MOL008785 itcm_i_4848 4849 noryuziphine 894-71-3 441358 CHEMBL1201156 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl 2 SMIT00736 TCMID_I_15808 MOL008642 itcm_i_4849 4850 oxyresveratrol-3'-o-Β-d-glucopyranosyl-4-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranoside O=C5C(O)C(CO[C@@H]1OC(CO)C(O)C(O)C1O)O[C@@H](Oc4ccc(/C=C/c3ccc(OC2OC(CO)C(O)C(O)C2O)cc3O)c(O)c4)C5O 2 SMIT13470 MOL012738 itcm_i_4850 4851 1-[1-oxo-3(3,4-methylenedioxyphenyl)-2 e-propenyl]piperidine 54930 CHEMBL4303457 C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 1 SMIT17047 TCMID_I_16379 itcm_i_4851 4852 dehydromorroniaglycone 163959-61-3 427877 CHEMBL1982244 CC1C2C3CC(O1)OC2OC=C3C(=O)OC 0 SMIT01168 TCMID_I_4950 MOL005512 itcm_i_4852 4853 platycaryanin a 160210-37-7 101547117 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O 6 SMIT10294 TCMID_I_27471 MOL009119 itcm_i_4853 4854 methyl linolelaidate 2566-97-4 5362793 CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC CCCCCC=CCC=CCCCCCCCC(=O)OC 0 SMIT04237 TCMID_I_40980 MOL001889 itcm_i_4854 4855 trilobine 6138-73-4 169007 CHEMBL500324 CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6 CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6 4 SMIT08506 TCMID_I_21871 MOL006981 itcm_i_4855 4856 4h-1-benzopyran-4-one, 3-[[o--6-deoxyhexopyranosyl-(1->6)-o-[hexopyranosyl-(1->2)]hexopyranosyl]oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)- 10-21-9 637489 CC(C)[C@@]12C[C@@H]3CC[C@@H]4[C@@]([C@@]35[C@@H]([C@@H]1O2)O5)(CC[C@@H](C4(C)C)O)C CC(C)C12CC3CCC4C(C(CCC4(C35C(C1O2)O5)C)O)(C)C 0 SMIT12764 MOL011927 itcm_i_4856 4857 cistanoside a_qt 93236-42-1 COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)ccc1O 2 SMIT10073 MOL008857 itcm_i_4857 4858 ga126 131752333 CC12CC=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O CC12CC=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O 0 SMIT03784 TCMID_I_26390 MOL001346 itcm_i_4858 4859 atratoglaucoside,b COc5cc(/C=C/1COC(=O)[C@H]1Cc4ccc(C2C[C@]23O[C@H](CO)C[C@H](O)[C@H]3O)c(OC)c4)ccc5O 2 SMIT08416 TCMID_I_28378 MOL006876 itcm_i_4859 4860 hosenkosides d C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09872 MOL008610 itcm_i_4860 4861 glyceroltrioleate 5497163 CHEMBL4297656 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC 0 SMIT01719 TCMID_I_23366 itcm_i_4861 4862 2Α,3Α,23-trihydroxyurs-12-en-24,28-dioicacid28-Β-d-glucopyranosylester SMIT18027 TCMID_I_21845 itcm_i_4862 4863 saucerneol a 101118045 C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C 3 SMIT17600 cf_4794 TCMID_I_19383 itcm_i_4863 4864 leucine TCMID_I_24709 itcm_i_4864 4865 rehmannioside c 81720-07-2 125181686 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05757 TCMID_I_18583 MOL003727 itcm_i_4865 4866 aster saponin g_qt 146714-06-9 44153458 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@@H]2OC(=O)[C@]34CCC(C[C@@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)(C)C)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT11499 MOL010448 itcm_i_4866 4867 ophiopogonoside a 21589806 CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)O)C CC(C)C1CCC2(C(CCC(C2C1OC3C(C(C(C(O3)CO)O)O)O)(C)O)O)C 0 cf_4105 TCMID_I_16140 itcm_i_4867 4868 plenolin 34257-95-9 442294 CHEMBL188283 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O 0 SMIT12564 TCMID_I_17544 MOL011694 itcm_i_4868 4869 7-hydroxy-3-(2-hydroxy-3,4-dimethoxy-phenyl)chromone 113235-89-5 5359024 COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC 3 SMIT02991 MOL000377 itcm_i_4869 4870 isatan b 49771193 C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O 2 SMIT04177 TCMID_I_11185 MOL001823|MOL011107 itcm_i_4870 4871 kinetin 525-79-1 3830 CHEMBL228792 C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 3 cf_742 TCMID_I_12223 itcm_i_4871 4872 ayanin 572-32-7 5280682 CHEMBL74898 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O 3 SMIT07448 TCMID_I_2047 MOL005728 itcm_i_4872 4873 sarcostin 18607-76-6 46173994 C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)O CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)O)O 0 cf_5672 TCMID_I_19346 MOL005623 itcm_i_4873 4874 toralac-tone-9-o-b-d-glucopyranoside O=c4c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc5cc(O)c(O[C@@H]3OC(CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c45 3 SMIT08050 TCMID_I_29964 MOL006434 itcm_i_4874 4875 heptadeca-1-en-4,6-diyne-3,9-diol 77084-19-6 5318011 CCCCCCCCC(CC#CC#CC(C=C)O)O CCCCCCCCC(CC#CC#CC(C=C)O)O 0 SMIT15719 cf_2216 TCMID_I_9376 itcm_i_4875 4876 31-norlanosterol 51013-77-5 102179328 C[C@@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC=C(C)C)C)C 0 SMIT10734 MOL009634 itcm_i_4876 4877 ginsenoside r0_qt 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT13097 MOL012331 itcm_i_4877 4878 macrostemonoside l 101669620 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 SMIT02492 TCMID_I_31473 itcm_i_4878 4879 ganoderic acid mg 110042-11-0 131751896 CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O)C(C/C=C(\C)/C(=O)O)OC(=O)C CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C 0 SMIT12135 MOL011207 itcm_i_4879 4880 apigenin-7-o-Β-d-(4''-caffeoyl)glucuronide 6479876 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O 4 SMIT14330 TCMID_I_1483 itcm_i_4880 4881 2-(2-phenylethyl) chromone 61828-53-3 441964 CHEMBL481060 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 3 SMIT17176 TCMID_I_17099 itcm_i_4881 4882 glucuronic acid 94715 CHEMBL496672 [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O C1(C(C(OC(C1O)O)C(=O)O)O)O 0 SMIT02545 TCMID_I_8760 MOL004807 itcm_i_4882 4883 (e)-1-butoxyhex-2-ene 54340-67-9 5364961 CCCCOC/C=C/CCC CCCCOCC=CCCC 0 SMIT06654 MOL004802 itcm_i_4883 4884 kansuinine a 57701-86-7 9853393 CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C 1 SMIT02416 TCMID_I_25104 itcm_i_4884 4885 3-methoxytyramine-betaxanthin 135871118 COC1=C(C=CC(=C1)CCN=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)O COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)O 1 SMIT08242 TCMID_I_28972 MOL006666 itcm_i_4885 4886 (4e)-dodeca-1,4-diene 5326948 CCCCCCC/C=C/CC=C CCCCCCCC=CCC=C 0 SMIT11876 MOL010910 itcm_i_4886 4887 16-hydroperoxy-3,4-seco-mansumbin-3(28),13(17)- dien-3-oic acid C=C(C)[C@@H]3CC[C@]2(C)[C@H](CC[C@@H]1/C=C(OO)\C[C@]12C)[C@@]3(C)CCC(=O)O 0 SMIT03530 MOL001051 itcm_i_4887 4888 (±)-erythro-1-(1-oxo-4,5-dihydroxy-2 e-decaenyl)piperidine 11149885 CHEMBL571534 CCCCC[C@H]([C@H](/C=C/C(=O)N1CCCCC1)O)O 0 SMIT17031 TCMID_I_16307 itcm_i_4888 4889 glycoside k_qt C/C\1=C/2C[C@@H](/C=C1)C2 0 SMIT07378 MOL005652 itcm_i_4889 4890 dipterocarpol hydroxy-dammarenone ii SMIT18738 TCMID_I_24946 itcm_i_4890 4891 rutalinidine 6872-52-2 336321 CHEMBL25275 CC(C)(C1CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O CC(C)(C1CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O 2 SMIT05943 TCMID_I_19068 MOL003943 itcm_i_4891 4892 diisobutyl phthalate TCMID_I_33505 itcm_i_4892 4893 bungeanool 14135318 CC/C=C/C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O CCC=CCC=CCCC=CC=CC(=O)NCC(C)(C)O 0 SMIT14521 TCMID_I_2745 itcm_i_4893 4894 crocin?i itcm_i_4894 4895 allylthiol 870-23-5 13367 CHEMBL3222024 C=CCS C=CCS 0 SMIT09661 MOL008355 itcm_i_4895 4896 cevane 131984-89-9 6857495 C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@H]4[C@@H]5CC[C@@H]6CCCC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)C CC1CCC2C(C3CCC4C5CCC6CCCCC6(C5CC4C3CN2C1)C)C 0 SMIT11247 MOL010179 itcm_i_4896 4897 apiosylskimmin 103529-94-8 14236613 CHEMBL1719219 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O 2 SMIT13787 TCMID_I_1523 MOL013089 itcm_i_4897 4898 4-nitrophenyl Α-d-mannopyranoside 9025-42-7 32051 CHEMBL1236970 [Zn+2] [Zn+2] 0 SMIT12001 MOL011046 itcm_i_4898 4899 oleuropeinic acid 146014677 COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 1 cf_4383 itcm_i_4899 4900 paeonianin d 101253972 C1C([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OCC9C(C(C(C(O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O 9 SMIT17077 cf_513 TCMID_I_16512 itcm_i_4900 4901 66762-19-4 66762-19-4 6455362 CHEMBL4077426 C1=CC2=C(C(=C1)O)N3C(=O)C=CC4=NC=CC2=C43 C1=CC2=C(C(=C1)O)N3C(=O)C=CC4=NC=CC2=C43 4 SMIT07951 MOL006308 itcm_i_4901 4902 11-dehydroxymogroside ? CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11133 MOL010062 itcm_i_4902 4903 myristic acid 544-63-8 11005 CHEMBL111077 CCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC(=O)O 0 SMIT02603 TCMID_I_15195 MOL001393 itcm_i_4903 4904 prangenin 35740-18-2 182251 CHEMBL346814 CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C 3 SMIT14078 MOL013430 itcm_i_4904 4905 (-)-olivil 4'-o-beta-d-glucopyranoside 14033813 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 2 SMIT19411 TCMID_I_31759 itcm_i_4905 4906 11-oxomogroside ia1 CC1COC8(CC1O)OC7CC6C5C/C=C\4CC(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)CCC4(C)C5CCC6(C)C7C8C 0 SMIT11148 MOL010077 itcm_i_4906 4907 uridine TCMID_I_22236 MOL000059 itcm_i_4907 4908 colubrinoside 87834-10-4 441915 CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C 0 SMIT05482 TCMID_I_3933 MOL003409 itcm_i_4908 4909 lysolecithin 17364-18-0 86554 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O 0 SMIT12322 MOL011418 itcm_i_4909 4910 daechuine s5 O=C(NCCC(C=C1)=CC=C1O[C@H](C(C)C)[C@H]2CNC([C@@H](N(C)C)C(C)C)=O)[C@H](CC(C)C)NC2=O 1 SMIT13688 MOL012979 itcm_i_4910 4911 14-methylhexadecanoicacid methyl ester 92223667 CC[C@H](C)CCCCCCCCCCCCC(=O)OC 0 SMIT16639 TCMID_I_14478 itcm_i_4911 4912 tetrapanamide a C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09364 MOL008026 itcm_i_4912 4913 chloromaloside 132998-90-4 151155 CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC 0 SMIT05480 TCMID_I_30769 MOL003405 itcm_i_4913 4914 cephalin C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11607 TCMID_I_24372 MOL010581 itcm_i_4914 4915 eciphin 299-42-3 9294 CHEMBL211456 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC CC(C(C1=CC=CC=C1)O)NC 1 SMIT08189 MOL006594 itcm_i_4915 4916 zinc00035529 22964-77-8 442897 CHEMBL1255737 CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O 2 SMIT04822 MOL002610 itcm_i_4916 4917 (2s,3r,4s,5s,6r)-2-[(2s)-2-[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxymet 62025-50-7 46887678 CHEMBL1095004 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C 0 SMIT12310 MOL011395 itcm_i_4917 4918 glaucogenin,a 81474-89-7 [C@@H]1([C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C)O)O SMIT08459 TCMID_I_28573 MOL006919 itcm_i_4918 4919 calcium phytate 7776-28-5 24495 C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] 0 SMIT10113 MOL008902 itcm_i_4919 4920 neohexane 75-83-2 6403 CHEMBL142735 CCC(C)(C)C CCC(C)(C)C 0 SMIT07057 MOL005274 itcm_i_4920 4921 (e)-4-[(1r,4s,6r)-2,2,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 168009-97-0 O=C(\C=C\[C@H]2[C@H](C)C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CC2(C)C)C 0 SMIT06592 MOL004732 itcm_i_4921 4922 zanthosimulin 5315426 CC(=CCCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C 2 SMIT19551 TCMID_I_32260 itcm_i_4922 4923 safflower-yellow-b O=C(/C=C/c1ccc(O)cc1)\C7=C(O)\[C@](O)(CC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)\C(O)=C([C@@H](/C5=C(O)/C4(O)C[C@@H]6OC(C/*=C(/C=C/c3ccc(O)cc3)\C(=C4/O)C5=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C7=O 2 SMIT04926 MOL002736 itcm_i_4923 4924 cadinol 6428423 CC1=CC2[C@@H](CC[C@@](C2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT12740 TCMID_I_33424 MOL011898 itcm_i_4924 4925 allicin TCMID_I_920 MOL008354 itcm_i_4925 4926 methyl veratrate 2150-38-1 16522 CHEMBL446736 COC1=C(C=C(C=C1)C(=O)OC)OC COC1=C(C=C(C=C1)C(=O)OC)OC 1 SMIT08739 TCMID_I_14798 MOL007271 itcm_i_4926 4927 30-noroleanolicacid-3-o-Β-d-xylosyl(1?)-Α-l-arabinopyranoside 46184085 CHEMBL3337553 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)OC(=O)C)O)C)O2)C(C)(C)OC(=O)C 0 SMIT16922 TCMID_I_15774 itcm_i_4927 4928 zingibroside r1 80930-74-1 10395524 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT13284 MOL012540 itcm_i_4928 4929 crebanine 25127-29-1 333544 CHEMBL1989287 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5OC)OC)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3 2 SMIT08500 TCMID_I_32986 MOL006971 itcm_i_4929 4930 trans-2-nonenal TCMID_I_23241 MOL000716 itcm_i_4930 4932 butylbenzene 104-51-8 7705 CHEMBL195441 CCCCC1=CC=CC=C1 CCCCC1=CC=CC=C1 1 SMIT10001 TCMID_I_33615 MOL008777 itcm_i_4932 4933 iron 7439-89-6 23925 [Fe] [Fe] 0 SMIT19590 TCMID_I_23497 itcm_i_4933 4934 methyl isopalmitate 5129-60-2 21205 CC(C)CCCCCCCCCCCCC(=O)OC CC(C)CCCCCCCCCCCCC(=O)OC 0 SMIT04216 MOL001863 itcm_i_4934 4935 epi-afzelechin 24808-04-6 443639 CHEMBL159303 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O 2 SMIT08341 MOL006775 itcm_i_4935 4936 multiflorin a 44258969 CC1[C@@H](C([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5C(C([C@@H](C(O5)COC(=O)C)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O 3 SMIT07418 TCMID_I_15060 MOL005694 itcm_i_4936 4937 phytosterol 12303666 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT03933 MOL001532 itcm_i_4937 4938 bilicerdin 114-25-0 5280353 CHEMBL455477 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O 2 SMIT10054 TCMID_I_30658 MOL008834 itcm_i_4938 4939 albaspidin 644-61-1 42738 CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O 0 SMIT04829 TCMID_I_23699 MOL002618 itcm_i_4939 4940 methyl behenate 929-77-1 13584 CCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT04344 TCMID_I_24117 MOL002027 itcm_i_4940 4941 (5s)-5-(4-hydroxybenzyl)hydantoin 40856-79-9 233111 C1=CC(=CC=C1C[C@H]2C(=O)NC(=O)N2)O C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O 1 SMIT13644 MOL012926 itcm_i_4941 4942 cyperenoic acid C/C(C=O)=C\3CC1O[C@]1(C)CC[C@H]2O[C@@]2(C)CC3=O 0 SMIT06024 MOL004040 itcm_i_4942 4943 asimilobine 6871-21-2 160875 CHEMBL469423 COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O 2 SMIT13685 TCMID_I_1857 MOL012974 itcm_i_4943 4944 arnottianamide 60394-88-9 3085181 CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O 3 SMIT06899 TCMID_I_35657 MOL005091 itcm_i_4944 4945 27-nor-olean-3-hydroxy-28?3 oate C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09744 MOL008454 itcm_i_4945 4946 licochalconed 144506-15-0 10473311 CHEMBL1644932 CC(=CCC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)O)O)OC)O)C CC(=CCC1=C(C=CC(=C1)C(=O)C=CC2=C(C(=C(C=C2)O)O)OC)O)C 2 SMIT06692 MOL004843 itcm_i_4946 4948 hispidulin 7-(6-e-p-coumaroyl-Β-d-glucopyra-noside) 6325343 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O 4 SMIT15767 TCMID_I_9564 itcm_i_4948 4949 5-hydroxy-Α-terthiophene O=C(O)/C3=C/C=C(/C2=C/C=C(/C1=C/C=C\C1)\C2)\C3 0 SMIT13564 MOL012836 itcm_i_4949 4950 gleditsioside o C=C[C@](C)(O)CC/C=C(C)/C(=O)OCC%12O[C@@H](OC(=O)C18CCC(C)(C)CC1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]2OCC[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]5CCC6(C)C7(C)CC8)[C@H](O[C@@H]%11O[C@@H](C)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]%10O)[C@@H](O)[C@H]%11O)C(COC(=O)/C(C)=C\CC[C@](C)(O)C=C)[C@@H]%12O 0 SMIT13869 TCMID_I_8541 MOL013182 itcm_i_4950 4951 hypocrellin c 123940-54-5 1023768 CHEMBL2029624 CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C 5 SMIT11395 MOL010339 itcm_i_4951 4952 dimethulen 529-05-5 10719 CHEMBL495665 CCC1=CC2=C(C=CC2=C(C=C1)C)C CCC1=CC2=C(C=CC2=C(C=C1)C)C 0 SMIT11872 MOL010904 itcm_i_4952 4953 lupennone SMIT01743 TCMID_I_23423 itcm_i_4953 4954 3-hydroxy-4-methoxy benzoicacid 12575 CHEMBL88700 COC1=C(C=C(C=C1)C(=O)O)O 1 SMIT15876 TCMID_I_10380 itcm_i_4954 4955 dictamnol 151201-77-3 10654917 C[C@@]1(CC[C@@H]2[C@@H]1C=CCCC2=C)O CC1(CCC2C1C=CCCC2=C)O 0 SMIT07897 TCMID_I_30436 MOL006248 itcm_i_4955 4956 vitexin_qt 45157620 CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O 3 SMIT08794 MOL007336|MOL007404 itcm_i_4956 4957 stilbostemin d 162411-68-9 15222503 CHEMBL462852 CC1=C(C=C(C=C1O)CCC2=CC=CC=C2OC)O CC1=C(C=C(C=C1O)CCC2=CC=CC=C2OC)O 2 SMIT10569 TCMID_I_20364 MOL009440 itcm_i_4957 4958 wln: vhr 100-52-7 240 CHEMBL15972 C1=CC=C(C=C1)C=O C1=CC=C(C=C1)C=O 1 SMIT03249 MOL000708 itcm_i_4958 4959 2-methyl-1-phenylpropene 768-49-0 13030 CC(=CC1=CC=CC=C1)C CC(=CC1=CC=CC=C1)C 1 SMIT04465 MOL002168 itcm_i_4959 4960 stigmasterol glucoside_qt 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT06054 MOL004074 itcm_i_4960 4961 (3s,4e,6e,12e)-1-isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-3,14-diol CC(C)CC(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO 0 cf_1042 itcm_i_4961 4962 6beta-hydroxyfraxinellone 202343-57-5 478833 CHEMBL257169 CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3 CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3 1 SMIT07894 TCMID_I_29629 MOL006245 itcm_i_4962 4963 Α,Α-dimethylbenzene methanol 3016081 CC(C)(C1=CC(=CC(=C1)OC)OC)O 1 SMIT15157 TCMID_I_6318 itcm_i_4963 4964 gypenoside xxxiv 90069-02-6 O=CC12CCC(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C(C)(C)C2CCC5(C)C1CCC6C(CCC65C)C(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)(CO)CCC=C(C)C 0 SMIT11058 TCMID_I_9142 MOL009979 itcm_i_4964 4965 6,6-dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd 564-94-3 61130 CC1(C2CC=C(C1C2)C=O)C CC1(C2CC=C(C1C2)C=O)C 0 SMIT13908 MOL013225 itcm_i_4965 4966 pteleprenine 17232-50-7 167633 CC(=CCC1=C(C2=C(C3=C(C=C2)OCO3)N(C1=O)C)OC)C CC(=CCC1=C(C2=C(C3=C(C=C2)OCO3)N(C1=O)C)OC)C 2 SMIT09516 MOL008197 itcm_i_4966 4967 neocembren a 38748-84-4 5365776 C/C/1=C/CC/C(=C\CC(CC/C(=C\CC1)/C)C(=C)C)/C CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C 0 SMIT07921 MOL006275 itcm_i_4967 4968 barolub 555-44-2 11147 CHEMBL2002154 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 0 SMIT04533 MOL002254 itcm_i_4968 4969 1-ethyl-2-propylcyclohexane 62238-33-9 549960 CCCC1CCCCC1CC CCCC1CCCCC1CC 0 SMIT11344 MOL010285 itcm_i_4969 4970 quercetagitrin 548-75-4 5320826 CHEMBL496680 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O 3 SMIT13721 TCMID_I_18301 MOL013015 itcm_i_4970 4971 20,23-dihydroxy-3β-[(o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]lupan-28-oic acid 28-o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C[C@@H]%10O[C@@H](O[C@@H]9[C@H](CO)O[C@@H](OC[C@@H]8O[C@@H](O[C@]3(C)[C@@H]([C@H]1[C@H](C(C)(C)O)CC[C@]12CCC2=O)CC[C@H]6[C@@]3(C)CC[C@]7(CO)[C@@H](C)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H](C)C(O)[C@H](O)[C@H]5O)CC[C@]67C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@H]9O)[C@H](O)[C@@H](O)[C@H]%10O 0 cf_561 itcm_i_4971 4972 6alpha-acetoxy-5-epilimonin 5320595 CC1C(=O)OC(C2(C1(C3(C(CC2)C45COC(=O)CC4OC(C5C(C3=O)OC(=O)C)(C)C)C)C)C)C6=COC=C6 1 SMIT01070 TCMID_I_25403 MOL004005 itcm_i_4972 4974 (24r)-saringosterol 14161396 CHEMBL524098 C[C@H](CC[C@](C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)O 0 SMIT12654 TCMID_I_28711 MOL011802 itcm_i_4974 4975 achyranthoside a_qt 158511-54-7 CC7(C)CCC6(C(=O)O)CCC5(C)/C(=C\C[C@@H]4C3(C)CCC(O[C@@H]2OC(C(=O)O)C1OC(O)(C(=O)O)C(OCC(=O)O)OC1C2O)C(C)(C)C3CCC45C)[C@H]6C7 0 SMIT13230 MOL012481 itcm_i_4975 4976 5-methoxycanthin-6-one 15071-56-4 259218 CHEMBL508649 COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34 COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34 4 SMIT07949 TCMID_I_13859 MOL006306 itcm_i_4976 4977 lobelinin a C[C@@H]%10O[C@@H](Oc3cc2c(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc(O)cc2[o+]c3c8cc(O[C@@H]5O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O[C@@H]7O[C@H](COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]7O)c8)[C@H](O)[C@H](OC(=O)/C=C/c9ccc(O)cc9)[C@H]%10O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O 6 SMIT16329 cf_753 TCMID_I_12934 itcm_i_4977 4978 leachianone,a 97938-31-3 44593449 CHEMBL453642 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C 2 SMIT08211 TCMID_I_29760 MOL006625 itcm_i_4978 4979 zoba eg 591-27-5 11568 CHEMBL269755 C1=CC(=CC(=C1)O)N C1=CC(=CC(=C1)O)N 1 SMIT04664 MOL002425 itcm_i_4979 4980 alpha-terthrenyl methanol 454740 CHEMBL90170 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO 3 SMIT02623 TCMID_I_25203 itcm_i_4980 4981 10-undecenoic acid TCMID_I_32174 itcm_i_4981 4982 caryo-phyllene oxide SMIT02446 TCMID_I_25173 itcm_i_4982 4983 heteroclitin b 83864-70-4 558337 CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C 2 SMIT10366 TCMID_I_9460 MOL009202 itcm_i_4983 4984 delsemine b 101341025 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C[C@@H](C)C(=O)N CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N 1 SMIT04641 cf_2308 TCMID_I_5033 MOL002389 itcm_i_4984 4985 methyl (6e,9e)-6,9-octadecadienoate 56599-55-4 549027 CCCCCCCCC=CCC=CCCCCC(=O)OC CCCCCCCCC=CCC=CCCCCC(=O)OC 0 SMIT13836 MOL013144 itcm_i_4985 4986 friedelanol 5085-72-3 101341 CHEMBL229563 C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O 0 SMIT09002 TCMID_I_30977 MOL007599 itcm_i_4986 4987 (2s,3r,4r,5r,6s)-2-[[(2r,3r,4s,5s,6r)-2-[[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-17-[(2s,5r)-5-(1-hydroxy-1-methylethyl)-2-methyl-2-tetrahydrofuranyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthr 69884-00-0 21633072 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT12337 MOL011437 itcm_i_4987 4988 hederagenin TCMID_I_9259 MOL000296 itcm_i_4988 4989 beta-sitosterol-beta-d-glucoside 12309055 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT08823 TCMID_I_25281 MOL007375 itcm_i_4989 4990 scrophuloside b4 COc8ccc(/C=C/C(=O)O[C@H]6[C@H](C)O[C@@H](O[C@@H]4[C@@H]2/C=C\O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3C2(O)C[C@@]35O[C@@H]45)[C@H](OC(C)=O)[C@@H]6OC(=O)/C=C/c7ccccc7)cc8 2 SMIT17634 cf_5700 TCMID_I_19556 itcm_i_4990 4991 narcotoline 521-40-4 442330 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 2 SMIT10481 TCMID_I_15260 MOL009336 itcm_i_4991 4992 jioglutoside a CC(=O)O[C@H]1CC/C=C\CC/C(C)=C\C[C@]2(C(C)C)CC[C@@]1(C)O2 0 SMIT05741 TCMID_I_11876 MOL003711 itcm_i_4992 4993 gypenoside l_qt 94705-67-6 C/C(C)=C\CCC(C)(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(C=O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C 0 SMIT10974 MOL009894 itcm_i_4993 4994 3,3'-dihydroxy-5-methoxy-2,5',6-tris(p-hydroxybenzyl)bibenzyl C/C(=C/CC[C@@H](C)C3CC[C@@]4(C)[C@@H]2CC[C@@H]1C(CC[C@@H](O)C1C(C)C)[C@]2(C)C(=O)C[C@]34C)CO 0 SMIT07475 MOL005763 itcm_i_4994 4995 podophyllotoxone 477-49-6 443014 CHEMBL2229978 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 2 SMIT04084 TCMID_I_17580 MOL001715 itcm_i_4995 4996 3Β-hydroxyatractylone 61206-11-9 5321286 CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C)C 2 SMIT00391 TCMID_I_9806 MOL000167 itcm_i_4996 4997 sapindoside b 30994-75-3 161686 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O 0 SMIT11177 TCMID_I_19302 MOL010106 itcm_i_4997 4998 yunaconitine 70578-24-4 155569 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 SMIT06616 TCMID_I_22922 MOL004757 itcm_i_4998 4999 3-ethyl-cyclohexene O=c3c(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(/C2=C/C=C(O)\CC2)oc4cccc(O)c34 2 SMIT07688 MOL006007 itcm_i_4999 5000 delta 5-pregnenetriol 903-67-3 150863 C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O CC(C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O 0 SMIT07407 MOL005683 itcm_i_5000 5001 2-octadecanone 7373-13-9 81844 CHEMBL3273576 CCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCC(=O)C 0 SMIT09966 MOL008731 itcm_i_5001 5002 notoginsenoside r4 O[C@H]1[C@H](C[C@@H](OC[C@H]2C[C@H](OC(C)([C@H]3[C@H]([C@@H](O)C[C@@H]4C5CC[C@@H]6[C@@]4(C)CC[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](C)[C@H]7O[C@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)C6(C)C)[C@@]5(CC)CC3)CC/C=C(C)/C)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O)CO[C@@H]9OC[C@H](O)[C@H](O)[C@@H]9O 0 SMIT13579 TCMID_I_15830 MOL012852 itcm_i_5002 5003 5,8,11,14-eicosatetraenoic acid itcm_i_5003 5004 segetoside i CC(=O)OC[C@@H]%11O[C@@H](O[C@H]8[C@@H](OC(C)=O)[C@@H](C)O[C@@H](OC(=O)[C@]17CCC(C)(C)C[C@@H]1/C6=C/C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@](C)(C=O)[C@@H]4CC[C@@]5(C)[C@]6(C)C[C@@H]7O)[C@@H]8O[C@@H]%10O[C@@H](C)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H]%10O)[C@H](O)[C@H]%11O 0 SMIT17650 cf_5279 TCMID_I_19651 itcm_i_5004 5005 2, 4, 6-tri-o-galloyl-beta-d-glucopyranoside 101460799 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT18368 TCMID_I_23460 itcm_i_5005 5006 (2s,3r)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol 22425-55-4 COc1ccc(cc1OC)[C@@H]2[C@H](Cc3c(cc(cc3OC)OC)O2)O 2 SMIT04762 MOL002543 itcm_i_5006 5007 dipsacobioside 123350-57-2 3593357 CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O 0 SMIT10465 MOL009318 itcm_i_5007 5008 methyl platyconate- a COc6ccc(/C5=C/[C@H](c3cc2C[C@@H](c1ccc(OC)cc1O)COc2cc3O)c4ccc(O)cc4O5)c(O)c6 4 SMIT07722 MOL006043 itcm_i_5008 5009 kosamol t SMIT16200 TCMID_I_12280 itcm_i_5009 5010 2-n-heptadecy-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 cf_3574 itcm_i_5010 5011 5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromone 18103-41-8 10970376 CHEMBL511257 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O 3 SMIT05229 MOL003095 itcm_i_5011 5012 tetracosane,2,6,10,15,19,23-hexamethyl 111-01-3 8089 CHEMBL1552157 CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C 0 SMIT06931 MOL005129 itcm_i_5012 5013 (20s)-3α,10α-epoxy-9-epi-cucurbita-24-ene CC2(C)[C@H]1CC[C@]5(O1)[C@@H]2CC[C@H]4[C@]3(C)CCC[C@@]3(C)CC[C@@]45C 0 cf_4467 TCMID_I_7087 itcm_i_5013 5014 glansrin c 101260012 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C4C(=C(C=C3C(=O)O1)O)OC5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)C6C7C(C8=C(C(=C(C(=C8C(=O)O7)C9=C(C(=C(C=C9C(=O)O6)O)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C4C(=C(C=C3C(=O)O1)O)OC5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)C6C7C(C8=C(C(=C(C(=C8C(=O)O7)C9=C(C(=C(C=C9C(=O)O6)O)O)O)O)O)O)O)O 5 SMIT10285 TCMID_I_8505 MOL009108 itcm_i_5014 5015 yemuoside i 137682-17-8 195850 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O 0 cf_5815 TCMID_I_22867 itcm_i_5015 5016 hollow cylinder protein complex 17904-55-1 189045 CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C 0 SMIT04223 MOL001872 itcm_i_5016 5017 liquiritigenin-7-o-beta-d-(3-o-acetyl)-apiofuranosyl-4'-o-beta-d-glucopyranoside SMIT19312 TCMID_I_31453 itcm_i_5017 5018 glutenol 53320-00-6 [H][C@]24CC/C1=C([C@H](O)CCC1(C)C)\[C@]2(C)CC[C@@]5(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]45C 0 SMIT09250 MOL007894 itcm_i_5018 5019 engelitin 572-31-6 6453452 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 2 SMIT06462 MOL004568 itcm_i_5019 5020 euphoscopin e 126239-85-8 101831566 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](CC(=O)C(/C=C\[C@H](C2=O)C)(C)C)O)/C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2=O)C)(C)C)O)C)OC(=O)C 1 SMIT14058 MOL013407 itcm_i_5020 5021 siaresinolic acid 511-77-3 12315525 CHEMBL495641 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)C 0 SMIT12990 TCMID_I_25297 MOL012198 itcm_i_5021 5023 1-o-Β-d-glucopyranosylamplexin 101273519 C=C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CCOC(=O)[C@H]2CO 0 SMIT15611 TCMID_I_8602 itcm_i_5023 5024 cnidimol a 103629-80-7 102337144 CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C/C=C(/C)\CO)O CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC=C(C)CO)O 2 SMIT05645 TCMID_I_26689 MOL003599 itcm_i_5024 5025 brevilin a 16503-32-5 12302076 CHEMBL2262842 C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C CC=C(C)C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C 0 SMIT12589 MOL011720 itcm_i_5025 5026 tricyclokasantalal SMIT01838 TCMID_I_23639 itcm_i_5026 5027 pq-2 C=C[C@@H](O)C#CC#C[C@@H](O)[C@@H]1O[C@H]1CCCCCCC 0 SMIT12336 cf_5467 TCMID_I_17738 MOL011435 itcm_i_5027 5028 cepharanone b 53948-09-7 162739 CHEMBL226772 COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC 3 SMIT08502 MOL006975 itcm_i_5028 5029 2,3-dihydropyrrolo,[2,1-b],quinazolin-9(1h)-one C[C@H]9O[C@H](OC(=O)[C@]15CCC(C)(C)CC1/C4=C/C[C@H]2[C@@](C)(CCC3[C@](C)(C(=O)O)[C@@H](O)CCC23C(=O)O)[C@]4(C)CC5)[C@H](O[C@H]8O[C@@H](C)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]9O 0 SMIT12253 TCMID_I_29566 MOL011333 itcm_i_5029 5030 isoaromadendrene epoxide 534398 CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C 0 SMIT06222 TCMID_I_36217 MOL004276|MOL008718|MOL012402 itcm_i_5030 5031 gammaeudesmane CC1C(=O)OC2C1CCC3(C)C(=O)CCC(C)(O)[C@H]23 0 SMIT13851 MOL013159 itcm_i_5031 5032 pomolic acid-3β-o-α-l-2-acetoxyarabinopyranosyl-28-o-β-d-glucopyranoside CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]7CC[C@@]2(C)[C@@H](CC[C@]6(C)[C@@H]2C/C=C\5C3[C@@](C)(O)[C@H](C)CC[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]56C)C7(C)C 0 cf_2644 itcm_i_5032 5033 dimetilsolfato 77-78-1 6497 CHEMBL162150 COS(=O)(=O)OC COS(=O)(=O)OC 0 SMIT11683 MOL010675 itcm_i_5033 5034 riboflavin TCMID_I_31919 itcm_i_5034 5035 platyconic acid-a lactone C/C3=C\CC1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT07736 MOL006057 itcm_i_5035 5036 smiglaside e 11764506 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)O 3 SMIT13819 TCMID_I_20008 MOL013124 itcm_i_5036 5038 mauritianin 10919701 CHEMBL3747539 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 SMIT06948 TCMID_I_37123 MOL005148 itcm_i_5038 5039 echinocystic acid 510-30-5 73309 CHEMBL230128 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C 0 SMIT05474 TCMID_I_23523 MOL003396 itcm_i_5039 5040 dopa d-form 5796-17-8 92222 CHEMBL211670 C1=CC(=C(C=C1C[C@H](C(=O)O)N)O)O C1=CC(=C(C=C1CC(C(=O)O)N)O)O 1 SMIT08234 MOL006656 itcm_i_5040 5041 3Β-[(Α-l-arabinopyranosyl)oxy]-19Α-hydroxy-olean-12-en-28-oicacid SMIT14347 TCMID_I_1579 itcm_i_5041 5042 ligustroside C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O 1 SMIT01914 TCMID_I_23854 itcm_i_5042 5043 seychellane C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11573 TCMID_I_19777 MOL010542 itcm_i_5043 5044 glycocholicacid 16212151 C[C@H](CCC(=O)NC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 SMIT15648 TCMID_I_8822 itcm_i_5044 5045 senkyunolide e 94530-83-3 11830530 CCC(/C=C\1/C2=CC=CC=C2C(=O)O1)O CCC(C=C1C2=CC=CC=C2C(=O)O1)O 1 SMIT17667 TCMID_I_19720 MOL011786 itcm_i_5045 5046 glucobrassicin-1-sulfonate 29702-28-1 6602379 C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT12048 TCMID_I_8589 MOL011103 itcm_i_5046 5047 linalyl isobutyrate 78-35-3 6532 CHEMBL3185164 CC(C)C(=O)OC(C)(CCC=C(C)C)C=C CC(C)C(=O)OC(C)(CCC=C(C)C)C=C 0 SMIT11621 TCMID_I_33482 MOL010600 itcm_i_5047 5048 ginsenoside ro 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT07101 TCMID_I_27630 MOL005325 itcm_i_5048 5049 naringenin-4'-glucoside-7-rutinoside O=C5CC(c2ccc(O[C@@H]1OC(CO)C(O)C(O)C1O)cc2)Oc6cc(O[C@@H]4OC(CO[C@@H]3OCC(O)C(O)C3O)C(O)C(O)C4O)cc(O)c56 2 SMIT14090 TCMID_I_15275 MOL013444 itcm_i_5049 5050 dihydrotricetin 5258991 CHEMBL3809755 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O 2 SMIT09179 MOL007813 itcm_i_5050 5051 2',3',5,7-tetrahydroxyflavone 74805-70-2 5321864 C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT13025 TCMID_I_23049 MOL012240 itcm_i_5051 5052 2-hydroxyethyl 5-hydroxy-2-(2-hydroxybenzoyl)-4-(hydroxymethyl)benzoate 24763413 C1=CC=C(C(=C1)C(=O)C2=C(C=C(C(=C2)CO)O)C(=O)OCCO)O C1=CC=C(C(=C1)C(=O)C2=C(C=C(C(=C2)CO)O)C(=O)OCCO)O 2 SMIT10675 MOL009558 itcm_i_5052 5053 3'-o-methylorobol 36190-95-1 5319744 CHEMBL241402 COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O 3 SMIT05468 TCMID_I_14630 MOL003389 itcm_i_5053 5054 deacetyl asperuloside 18843-01-1 102285672 C1=C([C@@H]2[C@@H]3[C@@H]1OC(=O)C3=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)CO 0 SMIT10664 MOL009546 itcm_i_5054 5055 amarolides SMIT01893 TCMID_I_23795 itcm_i_5055 5056 benzoic acid 65-85-0 243 CHEMBL541 C1=CC=C(C=C1)C(=O)O C1=CC=C(C=C1)C(=O)O 1 SMIT02632 TCMID_I_2224 itcm_i_5056 5057 ioniceracetalides b_qt C=CC2C(C[C@@H]1O[C@H](C)[C@@H](C)O1)/C(C(=O)OC)=C\O[C@@H]2OO 0 SMIT05250 MOL003117 itcm_i_5057 5058 3,4-di-o-methyl-1-arabinopyranose 14337662 CO[C@H]1CO[C@H]([C@@H]([C@H]1OC)O)O 0 SMIT13834 MOL013142 itcm_i_5058 5059 1-o-galloyl-glucose 554-37-0 124021 CHEMBL480283 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT15445 TCMID_I_8107 itcm_i_5059 5060 gomisin g 62956-48-3 14992067 CHEMBL515928 C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC 3 SMIT10172 TCMID_I_8911 MOL008974 itcm_i_5060 5061 isoverticine 23496-43-7 21573744 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O 0 SMIT00768 TCMID_I_11767 MOL009586 itcm_i_5061 5062 methyl heptoate 106-73-0 7826 CCCCCCC(=O)OC CCCCCCC(=O)OC 0 SMIT09476 MOL008152 itcm_i_5062 5063 2,6,2',4'-tetrahydroxy-6'-methoxychaleone COc1cc(O)cc(O)c1C(=O)/C=C/c2c(O)cccc2O 2 SMIT05070 MOL002911 itcm_i_5063 5064 11-hydroxynumantenine C/C=C/2CN(C)[C@@H]3C/C1=C(/C=C(O)\CC1)\N(OC)C(O)[C@H]4C[C@@H]2[C@H]3CO4 0 SMIT04817 TCMID_I_31200 MOL002605 itcm_i_5064 5065 ikarisoside c 44258791 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O 3 SMIT06358 TCMID_I_27458 MOL004434 itcm_i_5065 5066 fortunellin 20633-93-6 5317385 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O 3 SMIT12489 TCMID_I_7929 MOL011616 itcm_i_5066 5067 (2r,3s,4s,5r)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol 1820-84-4 14057170 CCOC1(C(C(C(O1)CO)O)O)CO CCOC1(C(C(C(O1)CO)O)O)CO 0 SMIT03355 MOL000836 itcm_i_5067 5068 1-(4-coumaroyl)alpha-rhamnopyranose 102719-86-8 6438942 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O CC1C(C(C(C(O1)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O 1 SMIT13680 MOL012968 itcm_i_5068 5069 amylcyclopropane 2511-91-3 75640 CCCCCC1CC1 CCCCCC1CC1 0 SMIT09462 MOL008134 itcm_i_5069 5070 javanicoside c 11169890 CHEMBL446883 CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT16115 cf_5745 TCMID_I_11853 itcm_i_5070 5071 beta-lapachone 4707-32-8 3885 CHEMBL15192 CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C 1 SMIT13771 TCMID_I_31417 MOL013073 itcm_i_5071 5072 Α-gurjunene 489-40-7 16213731 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CCC13)C CC1CCC2C(C2(C)C)C3=C(CCC13)C 0 SMIT03637 MOL001178|MOL003574 itcm_i_5072 5073 (r)-canadine 2086-96-6 443422 CHEMBL476501 COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC 2 SMIT05064 MOL002903 itcm_i_5073 5074 1,2-dihydrocurcumin 76474-56-1 5372374 CHEMBL518119 COC1=C(C=CC(=C1)CCC(=O)/C=C(/C=C/C2=CC(=C(C=C2)O)OC)\O)O COC1=C(C=CC(=C1)CCC(=O)C=C(C=CC2=CC(=C(C=C2)O)OC)O)O 2 SMIT04746 MOL002527 itcm_i_5074 5075 vitamin eδ 12444418 CHEMBL1734310 CC1=CC(=CC2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O 1 SMIT18195 TCMID_I_22544 itcm_i_5075 5076 nfp 2591-86-8 17429 CHEMBL1232817 C1CCN(CC1)C=O C1CCN(CC1)C=O 0 SMIT05015 MOL002842 itcm_i_5076 5077 karacolidine 41655-13-4 101306844 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)O)C CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4(C5C6O)O)OC)O)O)C 0 SMIT04803 TCMID_I_12156 MOL002590 itcm_i_5077 5078 lathyrol-3,15-diacetate-5-benzoate ?10577938?? CHEMBL552128 C=C3CC[C@H]5[C@@H](/C=C(C)/C(=O)[C@]12C[C@H](C)C(C(C)=O)(O1)[C@H](OC(C)=O)[C@@H]2[C@@H]3OC(=O)c4ccccc4)C5(C)C 1 SMIT16252 cf_4460 TCMID_I_12539 itcm_i_5078 5079 dianthramine 136945-65-8 441562 C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O 2 SMIT07095 TCMID_I_5371 MOL005318 itcm_i_5079 5080 (5s)-5-ethyloxolan-2-one 41035-07-8 5325911 CC[C@H]1CCC(=O)O1 CCC1CCC(=O)O1 0 SMIT08926 MOL007511 itcm_i_5080 5081 isoaloesin C=C1C[C@]26C[C@H]1[C@H](O)C[C@H]2[C@@]35CC4(C[C@@](C)(C(=O)O3)[C@@H]45)C6C(=O)O 0 SMIT06856 TCMID_I_11202 MOL005037 itcm_i_5081 5082 wogonin TCMID_I_22702 MOL000173 itcm_i_5082 5083 3-beta-isodihydrocadambine SMIT18369 TCMID_I_23461 itcm_i_5083 5084 dgn 5959-95-5 145815 CHEMBL1232207 C(CC(=O)N)[C@H](C(=O)O)N C(CC(=O)N)C(C(=O)O)N 0 SMIT10768 MOL009676 itcm_i_5084 5085 1-[(1r)-4-methyl-1-cyclohex-3-enyl]ethanone 10909635 CC1=CC[C@@H](CC1)C(=O)C 0 SMIT03655 MOL001202 itcm_i_5085 5086 cyclosativene 22469-52-9 519960 CC(C)C1CCC2(C3C1C4C2(C4C3)C)C CC(C)C1CCC2(C3C1C4C2(C4C3)C)C 0 SMIT08943 TCMID_I_32752 MOL007529|MOL008162 itcm_i_5086 5087 11,12-methylene octadecanoate 14345321 CCCCCC[C@@H]1C[C@H]1CCCCCCCCCC(=O)OC 0 SMIT10299 TCMID_I_27492 MOL009125 itcm_i_5087 5088 vittadinoside_qt CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CCC5[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12251 MOL011330 itcm_i_5088 5089 n-[(e)-2-[(2r,3s)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]vinyl]acetamide 16072146 CC(=O)N/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)NC(=O)C 2 SMIT12551 MOL011680 itcm_i_5089 5090 l-carvyl acetate 97-42-7 7335 CHEMBL1351619 CC1=CCC(CC1OC(=O)C)C(=C)C CC1=CCC(CC1OC(=O)C)C(=C)C 0 SMIT05642 MOL003594 itcm_i_5090 5091 zuztvisude i C1C(=O)C=C([C@](C1(C)C)(O)/C=C/[C@H](C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)C SMIT19554 TCMID_I_32266 MOL012948 itcm_i_5091 5092 wine oil 106-30-9 7797 CHEMBL3184220 CCCCCCC(=O)OCC CCCCCCC(=O)OCC 0 SMIT09949 MOL008712 itcm_i_5092 5093 saikosaponin b2_qt 58316-41-9 21637642 CHEMBL3792981 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O 0 SMIT06566 MOL004696 itcm_i_5093 5094 euphorbia steroid 28649-59-4 15940183 CHEMBL1437184 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C 1 SMIT00996 TCMID_I_7616 MOL005228 itcm_i_5094 5095 pentacosane 629-99-2 12406 CCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT04631 TCMID_I_16809 MOL002376 itcm_i_5095 5096 dnop 117-84-0 8346 CHEMBL1409747 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC 1 SMIT04348 MOL002032 itcm_i_5096 5097 myristargenol a COc3cc([C@H](O)[C@@H](C)[C@@H](C)Cc2ccc1OCOc1c2)ccc3O 2 SMIT10405 cf_6791 MOL009245 itcm_i_5097 5098 l-ile 73-32-5 6306 CHEMBL1233584 CC[C@H](C)[C@@H](C(=O)O)N CCC(C)C(C(=O)O)N 0 SMIT02747 MOL000068 itcm_i_5098 5099 ganodericacid b8 21632956 CHEMBL2203603 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 SMIT15474 TCMID_I_8165 itcm_i_5099 5100 chlorpheniramine maleate 113-92-8 5281068 itcm_i_5100 5101 paeonin,c_qt C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT08547 MOL007031 itcm_i_5101 5102 madasiaticacid 26532-66-1 69569689 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT16404 TCMID_I_13329 itcm_i_5102 5103 12α-hydroxylimonin CC6(C)O[C@H]1CC(=O)OC[C@]17[C@H]5C[C@H](O)[C@@]4(C)[C@H](c2ccoc2)OC(=O)[C@H]3O[C@]34[C@]5(C)[C@@H](O)C(=O)[C@@H]67 1 cf_5356 TCMID_I_10324 itcm_i_5103 5104 Β-cadinene 10657 CHEMBL3120653 CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C 0 SMIT14546 TCMID_I_2850 itcm_i_5104 5105 gly-cys-cys-gly SMIT02154 TCMID_I_24478 itcm_i_5105 5106 glucoiberin(e)_qt 554-88-1 9548622 CS(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O 0 SMIT02705 MOL000016 itcm_i_5106 5107 mutatoxanthin 5376325 CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C 0 SMIT09958 TCMID_I_15128 MOL008723|MOL009680|MOL013350 itcm_i_5107 5108 nerolido-3-o-Α-l-rhamnopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-Β-d-glucopyranoside C=CC(C)(CC/C=C(C)/CC/C=C(C)\C)O[C@H]1OC(CO)C(O)C(O)[C@H]1OC3OC(C)[C@@H](OC2OC(C)C(O)C(O)C2O)C(O)C3O 0 SMIT13352 MOL012610 itcm_i_5108 5109 cis-cinnamaldehyde 57194-69-1 6428995 CHEMBL2289233 C1=CC=C(C=C1)/C=C\C=O C1=CC=C(C=C1)C=CC=O 1 SMIT02892 TCMID_I_29391 MOL000250 itcm_i_5109 5110 3β-[(o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]-21α-hydroxyolean-12-en-28-oic acid o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C[C@@H]%12O[C@@H](O[C@H]%11[C@H](O)[C@H](O)[C@H](OC[C@@H]%10O[C@@H](OC(=O)[C@@]89CC[C@]7(C)/C(=C\C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O)[C@H]4O)C(C)(C)[C@@H]5CC[C@]67C)[C@@H]8CC(C)(C)[C@H](O)C9)[C@@H](O)[C@@H](O)[C@@H]%10O)O[C@H]%11CO)[C@H](O)[C@@H](O)[C@H]%12O 0 cf_5294 itcm_i_5110 5111 linderol ester SMIT01833 TCMID_I_23621 itcm_i_5111 5112 zinc00391893 480-37-5 4101463 CHEMBL210800 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O 2 SMIT09121 MOL007743 itcm_i_5112 5113 2-hydroxy-hexadecanoic acid 764-67-0 92836 CCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCC(C(=O)O)O 0 SMIT11890 MOL010926 itcm_i_5113 5114 linoleic 60-33-3 5280450 CHEMBL267476 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O 0 SMIT03280 MOL000749 itcm_i_5114 5115 epideoxyarteannuin b 78092-22-5 636625 C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CCC(=C3)C 0 SMIT01400 TCMID_I_6890 itcm_i_5115 5116 gomisin d 60546-10-3 75130910 CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3 CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3 2 SMIT10169 TCMID_I_8908 MOL008971 itcm_i_5116 5117 (3r)-2,2,3-trimethyloxirane 70355-44-1 6999849 C[C@@H]1C(O1)(C)C CC1C(O1)(C)C 0 SMIT09976 MOL008744 itcm_i_5117 5118 cpb-53-641-1 11417897 COC1=CC(=CC2=C1O[C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)O)CO)/C=C/CO 2 SMIT14790 TCMID_I_4208 itcm_i_5118 5119 5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone 16681753 CHEMBL1524286 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O 3 SMIT13027 MOL012242 itcm_i_5119 5120 n-(2'-hydroxytetraeosanol)-2-amino-8-octadecene-1,3,4-triol C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09367 MOL008029 itcm_i_5120 5121 magnoloside a 113557-95-2 21629882 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O 2 cf_7184 itcm_i_5121 5123 ajugamarin h2 C1C[C@@H]([C@@H]2[C@]([C@@]31CO3)([C@H](C[C@H]([C@@]2(C)C[C@H](OC(=O)/C(=C/C)/C)C1=CC(=O)OC1)C)OC(=O)C)COC(=O)C)OC(=O)[C@@H](CC)C SMIT09142 MOL007765 itcm_i_5123 5124 dihydrosanguinarine 3606-45-9 124069 CHEMBL465678 CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6 CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6 3 SMIT03875 TCMID_I_5707 MOL001463 itcm_i_5124 5125 capillin 495-74-9 10321 CHEMBL4540891 CC#CC#CC(=O)C1=CC=CC=C1 CC#CC#CC(=O)C1=CC=CC=C1 1 SMIT09391 TCMID_I_3122 MOL008057 itcm_i_5125 5126 3-(3-methylbut-2-enylidene)oxindole C/C(C)=C\C=c1c(=O)[nH]c2ccccc12 1 SMIT12888 MOL012082 itcm_i_5126 5127 齐墩果酸 508-02-1 10494 CHEMBL168 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 SMIT18434 TCMID_I_23779 itcm_i_5127 5128 trametenolic acid 24160-36-9 12309443 CHEMBL387689 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C 0 SMIT00990 TCMID_I_21486 MOL000275 itcm_i_5128 5129 6,8-nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (s-(e))- 1937-54-8 6451337 CC(C)[C@H](CCC(=O)C)/C=C/C(=C)C CC(C)C(CCC(=O)C)C=CC(=C)C 0 SMIT10486 MOL009341 itcm_i_5129 5131 dichotomoside,e_qt C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT09090 MOL007710 itcm_i_5131 5132 (+)-9alpha-hydroxymatrine O=C1CCCC2[C@H]3C[C@H](O)CN4CCC[C@@H](CN12)[C@@H]34 0 SMIT08167 TCMID_I_30421 MOL006563 itcm_i_5132 5133 (1r,3as,4r,6as)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan 526-06-7 234823 COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 SMIT05625 MOL003576 itcm_i_5133 5134 (1s,2r,4as,6as,6ar,6br,8ar,10r,11r,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid C/C2=C/C[C@]1(C(C)C)CC[C@@](C)(O1)[C@H](C)CC[C@@](C)(O)[C@@H](O)CC2 0 SMIT08108 MOL006500 itcm_i_5134 5135 1-methoxyacetylshikonin 106265-27-4 CC(CO)CCCC(C)C3CCC4C2C(=O)/C=C\1CCCCC1(C)C2CCC34C 0 SMIT09094 MOL007714 itcm_i_5135 5136 fenozan 20170-32-5 88389 CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O 1 SMIT11551 MOL010514 itcm_i_5136 5137 lappaol a 62333-08-8 46173976 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC(=C(C=C5)O)OC COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC(=C(C=C5)O)OC 3 SMIT11846 TCMID_I_12508 MOL010872 itcm_i_5137 5138 7,22,25-stigmastatrienol 101699624 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C 0 SMIT17796 TCMID_I_20344 itcm_i_5138 5139 decyl stearate 32509-55-0 108682 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC 0 SMIT07355 MOL005629 itcm_i_5139 5140 3'-hydroxy-4'-methoxyisoflavone-7-o-beta-d-glucoside 20633-67-4 5318267 CHEMBL3289608 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT03026 TCMID_I_31221 MOL000418 itcm_i_5140 5141 rutamine SMIT01952 TCMID_I_23944 itcm_i_5141 5142 2,6-diethylpyridine 935-28-4 136745 CCC1=NC(=CC=C1)CC CCC1=NC(=CC=C1)CC 1 SMIT12745 MOL011904 itcm_i_5142 5143 (-)-isoperitenone 529-01-1 79036 CC1=CC(=O)C(CC1)C(=C)C CC1=CC(=O)C(CC1)C(=C)C 0 SMIT07445 MOL005725 itcm_i_5143 5144 guggulsterol iv 20281-70-3 101297585 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CCC(=O)C4)C)O)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(=O)C4)C)O)C 0 SMIT03480 MOL000996 itcm_i_5144 5145 p-hydroxybenzalacetone 3160-35-8 796857 CHEMBL9184 CC(=O)/C=C/C1=CC=C(C=C1)O CC(=O)C=CC1=CC=C(C=C1)O 1 SMIT13036 MOL012258 itcm_i_5145 5146 1-[1-oxo-9(3, 4-methylenedioxyphenyl)-2e,8e-nonadienyl] pyrrolidine O=C(/C=C/CCCC/C=C/c2ccc1OCOc1c2)N3CCCC3 1 SMIT04001 MOL001616 itcm_i_5146 5147 esculentoside p_qt [H][C@]13CC(=O)/C(CC=C)=C\[C@](OC)([C@H](C)[C@H]1c2ccc(OC)c(OC)c2)[C@@H]3O 1 SMIT05831 MOL003815 itcm_i_5147 5148 ardisiamamilloside h 639459-68-0 11125847 CHEMBL429197 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9C[C@@](CC[C@]9(CO7)C(=O)C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)(C)C=O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C)CO)O)O)O)O)O 0 SMIT11975 TCMID_I_26144 MOL011017 itcm_i_5148 5149 quercetin der. 4382-17-6 5316900 CHEMBL511363 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O 3 SMIT06792 MOL004961 itcm_i_5149 5150 isoheptane 591-76-4 11582 CHEMBL1797267 CCCCC(C)C CCCCC(C)C 0 SMIT04463 MOL002166 itcm_i_5150 5151 (e,e)-2,4-octadienal 30361-28-5 5283329 CCC/C=C/C=C/C=O CCCC=CC=CC=O 0 SMIT16967 TCMID_I_15952 itcm_i_5151 5152 7-(beta-xylosyl)cephalomannine [C@H]1(C(=O)[C@]2([C@H]([C@H]([C@]3(C(C1=C([C@@H](C3)OC(=C)[C@@H]([C@H](C1=CC=CC=C1)NC(=O)/C(=C/C)/C)O)C)(C)C)O)OC(=O)C1=CC=CC=C1)[C@]1([C@@H](C[C@@H]2O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)OC1)OC(=O)C)C)OC(=O)C SMIT01032 TCMID_I_32244 MOL005302 itcm_i_5152 5153 4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT10339 TCMID_I_30564 MOL009175 itcm_i_5153 5154 Δ7,16,25,26-stigmastatrienol COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11375 MOL010316 itcm_i_5154 5155 dihydrocuminaldehyde SMIT02240 TCMID_I_24679 itcm_i_5155 5156 delta7-stigmastenol-3-o-beta-d-glucoside 3035540 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT08326 TCMID_I_25250 MOL006758 itcm_i_5156 5157 dehydropipernonaline 107584-38-3 6439947 CHEMBL483708 C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3 1 SMIT03955 cf_2924 TCMID_I_4960 MOL001561 itcm_i_5157 5158 agnuside 11027-63-7 442416 CHEMBL483223 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O 1 SMIT08732 MOL007264 itcm_i_5158 5159 dianoside e O=c3c(O)c(c1ccc(O)c(O)c1)oc4cc(O)c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c34 3 SMIT05571 TCMID_I_5361 MOL003512 itcm_i_5159 5160 rengyoside c O=C(Cc1ccc(O)cc1)OC[C@H]3O[C@@H](OCC[C@@]2(O)CC[C@H](O)CC2)[C@H](O)[C@@H](O)[C@@H]3O 1 SMIT17433 cf_3794 TCMID_I_18603 MOL003327 itcm_i_5160 5161 olibanumol,b 44233147 CC(C)[C@@]12C[C@@H]1[C@]([C@@H](C2)O)(C)O 0 SMIT03732 TCMID_I_29797 MOL001287 itcm_i_5161 5162 5,6,2'-trihydroxy-7,8-dimethoxyflavone 95480-82-3 15100720 COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3O)O)O COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3O)O)O 3 SMIT13028 MOL012243 itcm_i_5162 5163 3-furylmethyl 1h-pyrrole-2-carboxylate 119767-00-9 189695 C1=CNC(=C1)C(=O)OCC2=COC=C2 C1=CNC(=C1)C(=O)OCC2=COC=C2 2 SMIT12301 MOL011382 itcm_i_5163 5164 pogostone CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O 1 SMIT07605 TCMID_I_17588 MOL005913 itcm_i_5164 5165 eugenol 97-53-0 3314 CHEMBL42710 COC1=C(C=CC(=C1)CC=C)O COC1=C(C=CC(=C1)CC=C)O 1 cf_4857 TCMID_I_7520 MOL000254 itcm_i_5165 5166 neomatatabiol 21699-53-6 442429 C[C@H]1CC[C@H]2[C@@H]1[C@H](OC[C@H]2C)O CC1CCC2C1C(OCC2C)O 0 SMIT16831 TCMID_I_15425 itcm_i_5166 5167 (z)-8-Β-d-glucopyranosyloxycinnamicacid 53385591 C1=CC=C(C=C1)/C=C(/C(=O)O)\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT15628 TCMID_I_8685 itcm_i_5167 5168 3-hexynol 1002-28-4 66083 CCC#CCCO CCC#CCCO 0 SMIT11956 MOL010997 itcm_i_5168 5169 methyl carvacrol 6379-73-3 80790 CHEMBL464709 CC1=C(C=C(C=C1)C(C)C)OC CC1=C(C=C(C=C1)C(C)C)OC 1 SMIT08797 MOL007340 itcm_i_5169 5170 acteoside isomer 61303-13-7 6476333 CHEMBL504873 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT02814 TCMID_I_27067 MOL000155 itcm_i_5170 5171 2-(2-butynyl)-cyclohexanone 54166-48-2 584585 CC#CCC1CCCCC1=O CC#CCC1CCCCC1=O 0 SMIT07521 MOL005817 itcm_i_5171 5172 geranyl acetate 105-87-3 1549026 CHEMBL1369384 CC(=CCC/C(=C/COC(=O)C)/C)C CC(=CCCC(=CCOC(=O)C)C)C 0 SMIT02561 TCMID_I_24692 itcm_i_5172 5173 chamissonin diacetate 24112-95-6 5281433 CHEMBL250348 C/C/1=C\C[C@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)/C)OC(=O)C CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C 0 SMIT10163 TCMID_I_3467 MOL008964 itcm_i_5173 5174 ganodericacid c 98296-48-1 57396771 CHEMBL1922174 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 SMIT15475 TCMID_I_8166 itcm_i_5174 5175 meodmt 1019-45-0 1832 CHEMBL7257 CN(C)CCC1=CNC2=C1C=C(C=C2)OC CN(C)CCC1=CNC2=C1C=C(C=C2)OC 2 SMIT06009 MOL004024 itcm_i_5175 5176 (2r,3r,4s,5s,6r)-2-[[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 63223-86-9 12855920 CHEMBL466844 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C 0 SMIT08910 MOL007484 itcm_i_5176 5177 fumarine 130-86-9 4970 CHEMBL453019 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 2 SMIT03311 MOL000787 itcm_i_5177 5178 ()-valencene 10219-75-7 12309744 C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C CC1CCC=C2C1(CC(CC2)C(=C)C)C 0 SMIT05611 MOL003557 itcm_i_5178 5179 methyl gymnaconitine 6442092 CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)OC)COC 1 SMIT16636 TCMID_I_14470 itcm_i_5179 5180 catalpol_qt 2415-24-9 91520 CHEMBL513223 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT09186 MOL007822 itcm_i_5180 5181 cyclohexanone pedunculosyl-3 SMIT01857 TCMID_I_23686 itcm_i_5181 5182 (-)-angelicoidenol-2-o-Β-d-glucopyranoside C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09711 MOL008418 itcm_i_5182 5183 vitamin e-delta COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11340 MOL010281 itcm_i_5183 5184 2,4-dimethylpyrrole 625-82-1 39539 CHEMBL3976159 CC1=CC(=CN1)C CC1=CC(=CN1)C 1 SMIT10786 MOL009696 itcm_i_5184 5185 neouralenol 5320118 CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)C CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)C 3 SMIT05333 TCMID_I_15462 MOL003218 itcm_i_5185 5186 guggulsterol-iii C=C4/C=C\3CC[C@@H]1[C@H](CC[C@@]2(C)[C@@H]1C[C@H](O)[C@@H]2[C@@](C)(O)CCCC(C)C)[C@@]3(C)CC4 0 SMIT03476 MOL000992 itcm_i_5186 5187 mukurozisaponin x_qt 87733-76-4 [H][C@@]%10(O[C@@H]9[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]8CC[C@]7(C)[C@@]6([H])CCC5[C@]2([H])CC(C)(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@@H](O)C[C@H]4O)CC[C@@]5(C)[C@]6(C)CC[C@@]7(C)[C@]8(C)CO)[C@@H]9O)OC[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT11408 MOL010352 itcm_i_5187 5188 ardisianoside a 932018-27-4 16109779 CHEMBL374091 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C 0 SMIT11978 TCMID_I_26141 MOL011021 itcm_i_5188 5189 methyl-p-coumarate 19367-38-5 5319562 CHEMBL146816 COC(=O)/C=C/C1=CC=C(C=C1)O COC(=O)C=CC1=CC=C(C=C1)O 1 SMIT18880 TCMID_I_25496 MOL001837 itcm_i_5189 5190 lupan-3-one 3186-72-9 11015452 CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C 0 SMIT10533 MOL009398 itcm_i_5190 5191 ergosta-7,22-dien-3Β-yl pentadecanoate 101449382 CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C 0 SMIT15294 TCMID_I_7245 itcm_i_5191 5192 britannilactone 33620-72-3 9970151 CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO 0 SMIT06065 TCMID_I_28803 MOL004088 itcm_i_5192 5193 veratryl alcohol 34036 7118 COC1=C(C=C(C=C1)CO)OC COC1=C(C=C(C=C1)CO)OC 1 SMIT06576 MOL004711 itcm_i_5193 5194 3-o-beta-d-glucopyranosyl betulinic acid-28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO SMIT18933 TCMID_I_25692 MOL009454 itcm_i_5194 5195 quercetin-3-o-6'-trans-coumaroyl-Β-d-glucoside O=C(/C=C/c1ccc(O)cc1)OCC5O[C@H](Oc4c(c2ccc(O)c(O)c2)oc3cc(O)cc(O)c3c4=O)C(O)C(O)C5O 4 SMIT13516 MOL012785 itcm_i_5195 5196 mahuannin a 82765-89-7 5317052 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O 4 SMIT10342 MOL009178 itcm_i_5196 5197 gentisein 529-49-7 5281635 CHEMBL361025 C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT05294 TCMID_I_8305 MOL003170 itcm_i_5197 5198 1-[1-oxo-3(3,4-methylenedioxyphenyl)-2z-propenyl]piperidine 163808 C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC 0 SMIT17048 TCMID_I_16380 itcm_i_5198 5199 ninandrographolide 82209-72-1 44575270 CHEMBL482237 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O 0 SMIT02057 TCMID_I_24239 itcm_i_5199 5200 shionoside a_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11522 MOL010475 itcm_i_5200 5201 lappaol h 69394-18-9 24758070 COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)O)C(CO)C(C5=CC(=C(C=C5)O)OC)O COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)O)C(CO)C(C5=CC(=C(C=C5)O)OC)O 4 SMIT16250 cf_4357 TCMID_I_12514 MOL010867 itcm_i_5201 5202 vitamin e 59-02-9 14985 TCMID_I_23125 itcm_i_5202 5203 ncariasidea C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09774 MOL008491 itcm_i_5203 5204 ginsenoside-ra3 90985-77-6 73157064 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C 0 SMIT18952 TCMID_I_25718 MOL005330 itcm_i_5204 5205 periplocoside a 114828-46-5 163942 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)CO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)CO7)O)C)C)OC 0 SMIT07391 cf_5609 TCMID_I_16931 MOL005667 itcm_i_5205 5206 (+)-trans-decursidinol 10355323 CC1([C@H]([C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O)C CC1(C(C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O)C 2 SMIT13786 MOL013088 itcm_i_5206 5207 rhamnocitrin-3-o-glucoside 41545-37-3 COc1cc(c2c(c1)oc(c(c2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)c4ccc(cc4)O)O 3 SMIT03029 TCMID_I_41105 MOL000423 itcm_i_5207 5208 2,4-dimethyl-6-(3'-methyl-isobuten-5'-isopropyl)-phenyl-3,5-hexanedione C/C(C)=C(C)/c1cc(C/C(O)=C(C)/C(=O)C(C)C)cc(C(C)C)c1 1 cf_5710 itcm_i_5208 5209 (2r,3s,4s,5r,6r)-2-methylol-6-(2-phenylethoxy)tetrahydropyran-3,4,5-triol 11289099 CHEMBL510617 C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT08241 MOL006665 itcm_i_5209 5210 6''-malonylginsenosiderd1 SMIT16419 TCMID_I_13437 itcm_i_5210 5211 butyl isthiocyanate C(CC/N=C/C=S)C SMIT19115 TCMID_I_30696 MOL013033 itcm_i_5211 5212 asperuloside_qt 14259-45-1 84298 CHEMBL461910 CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT04033 MOL001653|MOL007786 itcm_i_5212 5213 3-cycloheptenone 1121-64-8 70722 C1CC=CCC(=O)C1 C1CC=CCC(=O)C1 0 SMIT11664 MOL010651 itcm_i_5213 5214 hispaglabridin a 68978-03-0 442774 CHEMBL464581 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C 2 SMIT06764 TCMID_I_9556 MOL004927 itcm_i_5214 5215 wikstroemin O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC1=CC(=CC2=C1C(=O)C=C(O2)C1=CC=C(O)C=C1)OC)CO[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO SMIT12058 TCMID_I_22652 MOL011122 itcm_i_5215 5216 ajugacumbin d 124961-69-9 6442460 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CC[C@@H](C13CO3)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 CC=C(C)C(=O)OCC12C(CCC(C13CO3)O)C(C(CC2OC(=O)C)C)(C)CCC4=CC(=O)OC4 0 SMIT14203 TCMID_I_791 itcm_i_5216 5217 ginsenoside rg2_qt 52286-74-5 21599924 CHEMBL505747 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13099 MOL012333 itcm_i_5217 5218 jujuboside b 55466-05-2 24721031 CHEMBL3109480 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT03930 TCMID_I_11908 MOL001528 itcm_i_5218 5219 periplocin_qt CC[C@H](CC[C@@H](C)[C@H]4CC[C@H]5C3C/C=C\2C[C@@H](O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@]2(C)[C@H]3CC[C@]45C)C(C)C 0 SMIT07412 MOL005688 itcm_i_5219 5220 1(2h)-naphthalenone,3,4,4a,5,8,8a-hexahydro-8a-methyl-,trans- C1(=O)CCC[C@@H]2CC=CC[C@]12C SMIT11985 MOL011028 itcm_i_5220 5221 (1s,2s)-2-ethylcyclohexan-1-ol 3760-20-1 19576 CCC1CCCCC1O CCC1CCCCC1O 0 SMIT13601 MOL012875 itcm_i_5221 5222 metacyl 626-48-2 12283 CHEMBL1650614 CC1=CC(=O)NC(=O)N1 CC1=CC(=O)NC(=O)N1 1 SMIT11358 MOL010299 itcm_i_5222 5223 bisdehydrotuberostemonine b CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10522 MOL009383 itcm_i_5223 5224 3Β-acetoxy-30-norlupan-20-one CC(=O)O[C@H]2CC[C@]1(C)/C5=C(CC[C@@H]1C2(C)C)/[C@@]4(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)C3[C@]4(C)CC5 0 SMIT07963 MOL006320 itcm_i_5224 5225 (1s,2r,3r,3as,4r,6as)-3-nitrooctahydropentalene-1,2,4,6a-tetraol O=[N+](O)[C@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@@H](O)[C@H]12 0 SMIT04508 MOL002217 itcm_i_5225 5226 6'-o-acetylpseudolaric acid b-o-β-d-glucopyranoside COC(=O)/C4=C/C[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(C)/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)OC2=O)[C@@]3(OC(C)=O)CC4 0 cf_5239 itcm_i_5226 5227 vitetrifolin d 351427-18-4 11015016 CHEMBL2436600 C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C 0 SMIT00830 TCMID_I_22555 MOL011930 itcm_i_5227 5228 2-(1,4a-dimethyl-2,3-dihydroxydecahydronaphthalen-7-yl)isopropyl glucoside CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@H]3CC[C@]2(C)C[C@H](O)[C@@H](O)[C@H](C)[C@H]2C3 0 SMIT02840 MOL000192 itcm_i_5228 5229 physcion-8-o-Β-d-glucopyranoside 5319323 CHEMBL457944 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC 2 SMIT17209 TCMID_I_17237 itcm_i_5229 5230 (2r,3s)-(+)-3',5-dihydroxy-4 ,7-dimethoxydihydroflavonol 5316762 COC1=C(C=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O 2 SMIT10639 MOL009519 itcm_i_5230 5231 (2as,2'r,4r,5's,6r,6ar,6bs,8as,8bs,9s,11ar,12ar,12br)-4-(((2r,3r,4s,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-5',6,8a,9-tetramethylicosahydro C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09845 MOL008579 itcm_i_5231 5232 2-[(2r,4ar,8as)-4a-methyl-8-methylene-decalin-2-yl]acrylic acid 3650-43-9 6451579 CHEMBL486398 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)C(=O)O CC12CCCC(=C)C1CC(CC2)C(=C)C(=O)O 0 SMIT11809 MOL010824 itcm_i_5232 5233 9,10-octadecadienoic acid 4643-94-1 107568 CCCCCCCC=C=CCCCCCCCC(=O)O CCCCCCCC=C=CCCCCCCCC(=O)O 0 SMIT11562 MOL010527 itcm_i_5233 5234 Α-boswellic acid SMIT18522 TCMID_I_24094 itcm_i_5234 5235 28-o-Β-d-glucopyranosyl-3Β,7Β-dihydroxy-lup-20(29)-en-28-oate_qt C=C(C)C5CCC6(C(=O)O)CC4CCC3(C)C(CCC2C1(C)CCC(O)C(C)(C)[C@H]1CC(O)C23C)C4CC56 0 SMIT13502 MOL012771 itcm_i_5235 5236 diepicedrene-1-oxide 534683 CC1CCC2C13CC(C2(C)C)C(C4C3O4)C CC1CCC2C13CC(C2(C)C)C(C4C3O4)C 0 SMIT05541 MOL003480 itcm_i_5236 5237 triptoditerpenic acid b 147362-43-4 192372 CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O 1 SMIT05343 TCMID_I_32150 MOL003231 itcm_i_5237 5238 (1r,4s)-bicyclo[2.2.1]hept-2-ene 498-66-8 638051 C1C[C@H]2C[C@@H]1C=C2 C1CC2CC1C=C2 0 SMIT04573 MOL002306 itcm_i_5238 5239 d-dcta 52248-48-3 5470299 CHEMBL29660 C1=CC(=C(C=C1/C=C/C(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O 2 SMIT09806 MOL008533 itcm_i_5239 5240 3-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid 26235513 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT12483 MOL011610 itcm_i_5240 5241 cardamonin TCMID_I_3187 itcm_i_5241 5242 bessisterol 481-18-5 5281331 CHEMBL487783 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT13135 TCMID_I_2316 MOL012377 itcm_i_5242 5243 3α-hydroxy-lup-20(29)-en-24-oic acid C=C(C)[C@@H]4CC[C@]5(C)CC[C@]3(C)[C@H](CC[C@@H]2[C@@]1(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]45 0 cf_4779 itcm_i_5243 5244 gancaonin p 129145-54-6 5481966 CHEMBL463452 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C 3 SMIT06714 TCMID_I_8140 MOL004867 itcm_i_5244 5245 raddeanoside r8 124961-61-1 C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC(=O)[C@]45[C@H](C6=CC[C@H]7[C@]([C@@]6(CC4)C)(CC[C@@H]8[C@@]7(CC[C@@H]([C@]8(C)C)O[C@@H]9OC[C@@H]([C@@H]([C@H]9O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O)O)C)C)C[C@@](CC5)(C)C)O)O 0 SMIT03116 MOL000545 itcm_i_5245 5246 (2s,3r,4s,5r)-hexane-2,3,4,5-tetrol 17169-76-5 15140200 C[C@H]([C@@H]([C@@H]([C@H](C)O)O)O)O CC(C(C(C(C)O)O)O)O 0 SMIT11343 MOL010284 itcm_i_5246 5247 juncunone CC(=O)c3c(O)ccc2CCc1c(C)c(O)ccc1c23 2 cf_1985 TCMID_I_11956 itcm_i_5247 5248 16-heptadecynoic acid 5312626 C#CCCCCCCCCCCCCCCC(=O)O C#CCCCCCCCCCCCCCCC(=O)O 0 SMIT12018 MOL011064 itcm_i_5248 5249 4-methoxypyridoxine 1464-33-1 76581 CHEMBL1076875 CC1=NC=C(C(=C1O)COC)CO CC1=NC=C(C(=C1O)COC)CO 1 SMIT12000 MOL011045 itcm_i_5249 5250 dihydroniloticin 115334-05-9 73351981 CHEMBL2386303 C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C 0 SMIT04859 TCMID_I_5680 MOL002656|MOL006392 itcm_i_5250 5251 ganodericacid Γ 15427808 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT15484 TCMID_I_8176 itcm_i_5251 5252 piperamide c9:2(2 e,8 e) 14162526 CHEMBL1669576 C1CCN(C1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17240 TCMID_I_17422 itcm_i_5252 5253 tropone 539-80-0 10881 C1=CC=CC(=O)C=C1 C1=CC=CC(=O)C=C1 1 SMIT09592 MOL008282 itcm_i_5253 5254 beta-santalol e 6432708 C/C(=C\CC[C@]1([C@H]2CC[C@@H](C2)C1=C)C)/CO 0 SMIT01732 TCMID_I_23398 itcm_i_5254 5255 7-hydroxy-3-butylidene-phthalide 442509 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT19244 TCMID_I_31161 itcm_i_5255 5256 gentirigeoside c 44422966 CHEMBL373539 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O CC1(C(C(CC(O1)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)O)O)C 0 SMIT05276 MOL003147 itcm_i_5256 5257 (3s,4ar,6ar,6bs,8s,8as,11r,12s,12as,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-3,8-diol 465-08-7 9803424 C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C 0 SMIT12664 MOL011813 itcm_i_5257 5258 dehydrodieugenol 925376 165225 CHEMBL182629 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C 2 SMIT10219 TCMID_I_4905 MOL009030 itcm_i_5258 5259 nortricycloekasantalicacid SMIT16930 TCMID_I_15801 itcm_i_5259 5260 abrisapogenol c 129273-44-5 14587365 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]([C@H]([C@H]5O)O)(C)CO)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(C(C5O)O)(C)CO)C)C)C)C 0 SMIT05685 TCMID_I_16 MOL003646 itcm_i_5260 5261 2-[(2r,5r,6r)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol 1460-73-7 21675005 C[C@@H]1CCC=C([C@@]12CC[C@H](C2)C(C)(C)O)C CC1CCC=C(C12CCC(C2)C(C)(C)O)C 0 SMIT08521 MOL006997 itcm_i_5261 5262 amentoflavone 1617-53-4 5281600 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 6 SMIT04353 TCMID_I_1030 MOL002037 itcm_i_5262 5263 palustrine 22324-44-3 442867 CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O 0 SMIT12787 cf_4308 TCMID_I_16563 MOL011959 itcm_i_5263 5264 (2 e)-2-decene-4,6-diyne-1,8-diol 8-o-Β-d-apio-furanosyl-(1?)-Β-d-glucopyranoside 15689810 COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O 1 SMIT14930 TCMID_I_4841 itcm_i_5264 5265 2,2-methylenebisfuran 1197-40-6 70972 C1=COC(=C1)CC2=CC=CO2 C1=COC(=C1)CC2=CC=CO2 2 SMIT13840 MOL013148 itcm_i_5265 5266 sendanolactone 64929-59-5 15906464 CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)C 0 SMIT11657 MOL010643 itcm_i_5266 5267 wln: l6v butj 930-68-7 13594 CHEMBL1439332 C1CC=CC(=O)C1 C1CC=CC(=O)C1 0 SMIT11278 MOL010216 itcm_i_5267 5268 yadanzigan 76588-87-9 76307878 CHEMBL2228451 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09402 TCMID_I_28187 MOL008071 itcm_i_5268 5269 (e)-oct-2-en-4-one 4643-27-0 5365891 CCCCC(=O)/C=C/C CCCCC(=O)C=CC 0 SMIT05578 MOL003519 itcm_i_5269 5270 2,6,10-trimethyl-tetradecane 14905-56-7 85785 CCCCC(C)CCCC(C)CCCC(C)C CCCCC(C)CCCC(C)CCCC(C)C 0 SMIT05521 MOL003458 itcm_i_5270 5271 ferulaldehyde 458-36-6 5280536 CHEMBL242529 COC1=C(C=CC(=C1)/C=C/C=O)O COC1=C(C=CC(=C1)C=CC=O)O 1 SMIT04362 MOL002049 itcm_i_5271 5272 beta-methoxylacteoside_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT08246 MOL006672 itcm_i_5272 5273 ar-cureumene SMIT02380 TCMID_I_25008 itcm_i_5273 5274 stachydrine hydrochloride itcm_i_5274 5275 ganodepurine 131594 CC(=O)CC(C)(C)N1C=NC2=C(N=CN=C21)N 2 SMIT01729 TCMID_I_23386 itcm_i_5275 5276 3,5,7-trihydroxy-4'-methoxyl-8-prenylflavone-3-o-rhamnopyranoside 113558-15-9 5488822 CHEMBL560116 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O 3 SMIT06325 MOL004398 itcm_i_5276 5277 1-homoacevaltrate 11762744 CCC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C CCC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C 0 cf_6172 TCMID_I_9592 itcm_i_5277 5278 bisabolenol e SMIT02190 TCMID_I_24576 itcm_i_5278 5279 mercuric sulfide TCMID_I_24272 itcm_i_5279 5280 4-[(3r)-3-hydroxybutyl]phenol 501-96-2 919205 CHEMBL1086681 C[C@H](CCC1=CC=C(C=C1)O)O CC(CCC1=CC=C(C=C1)O)O 1 SMIT13196 MOL012445 itcm_i_5280 5281 nuphleine COc3cc2c(=O)c1cccc(C)c1c(=O)c2cc3OC 2 SMIT07002 TCMID_I_15863 MOL005210 itcm_i_5281 5282 aplopaeonoside SMIT14343 TCMID_I_1524 itcm_i_5282 5283 isocardopatine 76330007 CHEMBL2252903 C1C[C@H]([C@H]1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 C1CC(C1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 4 SMIT13570 MOL012842 itcm_i_5283 5284 daechuine s3 COC1=C(/C=C\N2)C=C(C=C1)O[C@H]3[C@H](N(C([C@@H](CC([C@H](N(C)C)[C@H](C)CC)=O)[C@H](C)CC)=O)CC3)C(N[C@@H](C(CC)C)C2=O)=O 1 SMIT13669 MOL012954 itcm_i_5284 5285 convallasaponin a_qt 19316-94-0 441883 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)O)O)C)O)C)C)OC1 0 SMIT11436 MOL010383 itcm_i_5285 5286 beta-sitosterol-beta-d-glucoside_qt C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08824 MOL007376 itcm_i_5286 5287 4-methoxysalicylic acid TCMID_I_33595 itcm_i_5287 5288 kansenol 21629619 C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC=CC(C)(C)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16159 TCMID_I_12125 itcm_i_5288 5289 yemuoside ym9 128553-98-0 3083105 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)O)O)O)CO)O)O)O 0 cf_5821 TCMID_I_22873 itcm_i_5289 5290 achyranthoside c dimethyl ester_qt COC(=O)COC(O[C@@H]6C(O)C(O[C@H]5CCC1(C)[C@@H](CCC4(C)C1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)OC(C(=O)O)C6O)C(O)C(=O)OC 0 SMIT13238 MOL012489 itcm_i_5290 5291 dihydrotanshinone?125623-97-4 Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OCC4C 2 SMIT08604 TCMID_I_34018 MOL007101 itcm_i_5291 5292 3-o-Β-d-glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone SMIT15635 TCMID_I_8743 itcm_i_5292 5293 Γ-butyrobetaine 407-64-7 725 CHEMBL2074645 C[N+](C)(C)CCCC(=O)[O-] C[N+](C)(C)CCCC(=O)[O-] 0 SMIT12233 MOL011311 itcm_i_5293 5294 1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone_qt C[C@@]14CC(=O)C2C[C@]1(O)C2(COC(=O)c3ccccc3)CO4 1 SMIT08518 MOL006994 itcm_i_5294 5295 1,5,8-trimethyl-1,2-dihydro-naphthalene C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11782 MOL010789 itcm_i_5295 5296 (24s)-methyl cholest-8(14)-enol SMIT16565 TCMID_I_14232 itcm_i_5296 5297 methyl malvalate 5026-66-4 283632 CCCCCCCCC1=C(C1)CCCCCCC(=O)OC CCCCCCCCC1=C(C1)CCCCCCC(=O)OC 0 SMIT11473 MOL010422 itcm_i_5297 5298 isobenzoylpaeoniflorin C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT08541 TCMID_I_27921 MOL007025 itcm_i_5298 5299 cyclohexylmethanol 100-49-2 7507 C1CCC(CC1)CO C1CCC(CC1)CO 0 SMIT09933 MOL008694 itcm_i_5299 5300 nuciferol 1786-15-8 10932923 CC1=CC=C(C=C1)[C@@H](C)CC/C=C(\C)/CO CC1=CC=C(C=C1)C(C)CCC=C(C)CO 1 SMIT02037 TCMID_I_24182 itcm_i_5300 5301 rapanone 573-40-0 100659 CHEMBL462801 CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O 0 SMIT11932 TCMID_I_18531 MOL010973 itcm_i_5301 5302 2-octen-4-ol 4798-61-2 5366203 CCCCC(/C=C/C)O CCCCC(C=CC)O 0 SMIT04759 MOL002540 itcm_i_5302 5303 aminophylline 317-34-0 9433 itcm_i_5303 5304 np02140176-38-k O=C(O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]4/C(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])=C\c3cc(O)c(O)cc3[C@H]4c5ccc(O)c(O)c5 4 SMIT16950 cf_6215 TCMID_I_15841 itcm_i_5304 5305 acinospesigenin COC(=O)[C@]5(C)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3C/C=C\2[C@@H]1C[C@@](C)(C(=O)O)CC[C@]16CC(OC)(C[C@@]2(C)[C@]3(C)CC[C@H]45)C6=O 0 SMIT14169 cf_4949 TCMID_I_545 itcm_i_5305 5306 euparone 53947-86-7 104654 CC(=O)C1=CC2=CC(=C(C=C2O1)O)C(=O)C CC(=O)C1=CC2=CC(=C(C=C2O1)O)C(=O)C 2 SMIT09618 MOL008310 itcm_i_5306 5307 taraxe-rol SMIT18482 TCMID_I_23968 itcm_i_5307 5308 dichotomoside,d COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09087 TCMID_I_30009 MOL007707 itcm_i_5308 5309 (e)-beta-farnesene 18794-84-8 5281517 CC(=CCC/C(=C/CCC(=C)C=C)/C)C CC(=CCCC(=CCCC(=C)C=C)C)C 0 SMIT12066 MOL011130 itcm_i_5309 5310 (23r,24r,25r)-23,26-epoxy-3beta,14alpha,21alpha,22alpha-tetrahydroxyergost-7-en-6-one 102322637 C[C@H]1CO[C@H]([C@@H]1C)[C@H]([C@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O CC1COC(C1C)C(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5)O)C)C)O)O)O 0 SMIT03320 TCMID_I_29224 MOL000799 itcm_i_5310 5311 7-hydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 531-75-9 5281417 CHEMBL482581 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT09823 MOL008552 itcm_i_5311 5312 2,6,11,15-tetramethyl-hexadeca-2,6,8,10,14-pentaene 5365927 CC(=CCC/C(=C/C=C/C=C(/CCC=C(C)C)\C)/C)C CC(=CCCC(=CC=CC=C(C)CCC=C(C)C)C)C 0 SMIT05976 TCMID_I_41008 MOL003983 itcm_i_5312 5313 3-hydroxy-Β-ionone 10846059 CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=O)C 0 SMIT15863 TCMID_I_10232 itcm_i_5313 5314 methylallyl trisulfide 34135-85-8 61926 CSSSCC=C CSSSCC=C 0 SMIT09668 MOL008363 itcm_i_5314 5315 cynanoside,s CO[C@@H]6C[C@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]4CO[C@@H](O[C@H]3C/C2=C/C[C@H](OC(=O)c1ccoc1C)C(CC(=O)O)[C@]2(C)C[C@@H]3O)C[C@H]4OC)C[C@H]5OC)O[C@H](C)[C@H]6O 1 SMIT08451 TCMID_I_28815 MOL006911 itcm_i_5315 5316 scg 19241-18-0 140501 CC1=CC(=C(C=C1C)N=C=S)C CC1=CC(=C(C=C1C)N=C=S)C 1 SMIT05162 MOL003018 itcm_i_5316 5317 (4s,5s,6r)-5,6-dihydroxy-4-isopropyl-6-methyl-2,3,4,5,7,8-hexahydronaphthalen-1-one 363610-30-4 10082923 CHEMBL304564 CC(C)[C@@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O CC(C)C1CCC(=O)C2=C1C(C(CC2)(C)O)O 0 SMIT10490 MOL009347 itcm_i_5317 5318 6-hepten-1-ol 810023 543123 C=CCCCCCO C=CCCCCCO 0 SMIT07529 MOL005825 itcm_i_5318 5319 gypenoside viii_qt 52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT11016 MOL009936 itcm_i_5319 5320 wenjine 120727-00-6 101603568 C[C@]12CC[C@H]3[C@](O3)(C[C@]4(/C(=C\[C@H]1O2)/C(OO4)(C)C)O)C CC1(C2=CC3C(O3)(CCC4C(O4)(CC2(OO1)O)C)C)C 0 SMIT03406 MOL000906 itcm_i_5320 5321 d-delta-tocopherol 119-13-1 92094 CHEMBL1451395 CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT07259 MOL005511 itcm_i_5321 5322 3Β-[(o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribo-pyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranosyl)oxy]olean-12-en-28-oicacid o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopy-ranosyl ester SMIT15634 TCMID_I_8728 itcm_i_5322 5323 belamcandaquinone a 152430-93-8 102276389 CCCC/C=C\CCCCCCCCCC1=CC(=C(C(=C1)OC)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCCC/C=C\CCCC)O CCCCC=CCCCCCCCCCC1=CC(=C(C(=C1)OC)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCCCC=CCCCC)O 1 SMIT05774 MOL003747 itcm_i_5323 5324 9-aristolene 6831-16-9 530421 CC1CCCC2=CCC3C(C12C)C3(C)C CC1CCCC2=CCC3C(C12C)C3(C)C 0 SMIT14375 TCMID_I_1704 itcm_i_5324 5325 (1s,4s,5r,7r,10r)-11,14-dihydroxyguai-3-one11-o-Β-d-glucopyranoside 10938610 C[C@H]1[C@@H]2C[C@@H](CC[C@H]([C@H]2CC1=O)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT15108 TCMID_I_5901 itcm_i_5325 5326 (1,2-dimethylpropyl)benzene 4481-30-5 98361 CC(C)C(C)C1=CC=CC=C1 CC(C)C(C)C1=CC=CC=C1 1 SMIT10780 MOL009690 itcm_i_5326 5327 synox tbc 98-29-3 7381 CHEMBL220845 CC(C)(C)C1=CC(=C(C=C1)O)O CC(C)(C)C1=CC(=C(C=C1)O)O 1 SMIT09466 MOL008139 itcm_i_5327 5328 1-[1-oxo-9(3,4-methylenedioxyphenyl)-2 e,8 e-nonadienyl] piperidine 9974595 CHEMBL450332 C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17041 TCMID_I_16373 itcm_i_5328 5329 ginkgolide m 15291-78-8 12310208 CC1C2C(C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)OC1=O CC1C2C(C(C34C25C(=O)OC3C(C(C46C(C(=O)OC6O5)O)C(C)(C)C)O)O)OC1=O 0 SMIT12465 cf_401 TCMID_I_8407 MOL011589 itcm_i_5329 5330 clorius 93-58-3 7150 CHEMBL16435 COC(=O)C1=CC=CC=C1 COC(=O)C1=CC=CC=C1 1 SMIT07873 MOL006219 itcm_i_5330 5331 sainfuran 90664-32-7 185034 COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O COC1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)OC)O)O 3 SMIT06530 TCMID_I_19153 MOL004644 itcm_i_5331 5332 20(r)-ginsenoside-rh2 112246-15-8 54580480 CHEMBL1783835 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C 0 SMIT15578 TCMID_I_8435 MOL011043 itcm_i_5332 5333 aristoiochis acid SMIT01746 TCMID_I_23432 itcm_i_5333 5334 pentacosyl vinyl ester C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT01559 cf_6129 TCMID_I_16814 itcm_i_5334 5335 kanzonols k C/C1=C/C[C@H](C(C)=O)CC1 0 SMIT06667 MOL004817 itcm_i_5335 5336 2-[[(1r,4as,8ar)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]hydroquinone 39707-54-5 332671 CHEMBL461471 C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C CC1(CCCC2(C1CCC(=C)C2CC3=C(C=CC(=C3)O)O)C)C 1 SMIT05816 MOL003797 itcm_i_5336 5337 toosendanone a 45269662 CHEMBL564025 C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(C[C@@H]([C@H]4[C@H]5CC[C@H]([C@@H]5O)C(C)(C)O)O)C)C)(C)C CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CC(C4C5CCC(C5O)C(C)(C)O)O)C)C)C 0 SMIT11658 MOL010645 itcm_i_5337 5338 hydroxyproline TCMID_I_33336 itcm_i_5338 5339 d-homoproline 1723-00-8 736316 CHEMBL1231898 C1CCN[C@H](C1)C(=O)O C1CCNC(C1)C(=O)O 0 SMIT13625 MOL012901 itcm_i_5339 5340 spongipregnoloside b 52931511 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6C(=O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(=O)C)C)C)CO)O)O)O 0 cf_4223 TCMID_I_20215 itcm_i_5340 5341 atractylon TCMID_I_30179 itcm_i_5341 5342 gypenoside xix 80321-66-0 C/C(=C\CCC(C)(OC2OC(COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CCC(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C)CO 0 SMIT11021 TCMID_I_9135 MOL009941 itcm_i_5342 5343 Δ-acoradiene 6428281 C[C@@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C 0 SMIT14175 TCMID_I_558 itcm_i_5343 5344 tnp00001 458-37-7 6604598 CHEMBL1318698 COC1=C(C=CC(=C1)/C=C\C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT03395 MOL000892 itcm_i_5344 5345 glehlinoside a 10009701 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C=C4)O)OC)O)O)O)OC)CO)O COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C=C4)O)OC)O)O)O)OC)CO)O 3 SMIT15601 TCMID_I_8544 itcm_i_5345 5346 (2s,3r,4r,5r,6s)-2-[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-6-methylol-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 149596-95-2 44715835 CHEMBL4211888 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)O)O)O)(CO)O C1C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)O)O)O)(CO)O 1 SMIT05078 MOL002921 itcm_i_5346 5347 shinpterocarpin 157414-04-5 10336244 CHEMBL591773 CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC4C3OC5=C4C=CC(=C5)O)C 2 SMIT06736 MOL004891 itcm_i_5347 5348 lax 135498-07-6 445586 CCCCC/C=C\CCCC/C=C\CCCCCCC(=O)O CCCCCC=CCCCCC=CCCCCCCC(=O)O 0 SMIT07859 MOL006202 itcm_i_5348 5349 kadsulactone 137348-13-1 138112325 CC1C2CC[C@@]3([C@@]2(CCC45[C@@H]3CCC6[C@]4(C5)CCC(=O)C6(C)C)C)COC(=O)C(=CCC1O)C CC1C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)COC(=O)C(=CCC1O)C 0 SMIT10375 TCMID_I_11989 MOL009211 itcm_i_5349 5350 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 42719-32-4 14286954 CHEMBL508539 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT08140 MOL006536 itcm_i_5350 5351 isoleosibirin 86575-86-2 CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)C1C(=O)[C@H](O)[C@@H](C)[C@]2(O)CCc3ccoc3 1 SMIT03858 TCMID_I_11485 MOL001433 itcm_i_5351 5352 3-o-galloylprocyanidin b-3 C1(=CC2=C(C(=C1)O)[C@H]([C@H]([C@@H](O2)C1=CC=C(C(=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)C1=C(C=C(C2=C1O[C@H]([C@@H](C2)O)C1=CC(=C(C=C1)O)O)O)O)O SMIT07558 MOL005860 itcm_i_5352 5353 ciwujianoside c1 CC9CC[C@]8(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]7(C)/C(=C\C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]4O[C@@H](CO)C(O)[C@H]4O)C(C)(C)[C@@H]5CC[C@]67C)[C@H]8C9 0 cf_1559 TCMID_I_3781 itcm_i_5353 5354 tryptophan TCMID_I_22044 itcm_i_5354 5355 germacrene b 15423-57-1 5281519 CHEMBL448125 C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C CC1=CCCC(=CCC(=C(C)C)CC1)C 0 SMIT03429 TCMID_I_8342 MOL000936 itcm_i_5355 5356 methionol 505-10-2 10448 CHEMBL332887 CSCCCO CSCCCO 0 SMIT11352 TCMID_I_34695 MOL010293 itcm_i_5356 5357 3-deoxyaconitine 3175-95-9 21598997 CHEMBL2062827 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC 1 SMIT06608 MOL004748 itcm_i_5357 5358 orientalol c C=C1CC[C@H](OC)[C@@H](CC)[C@@H]2[C@@H]1CC[C@]2(C)O 0 SMIT17011 cf_6074 TCMID_I_16181 itcm_i_5358 5359 2',4' -dihydroxy-5 SMIT02490 TCMID_I_24630 itcm_i_5359 5360 stigmast-5-ene-3Β,7Α-diol 34427-61-7 161816 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 SMIT07939 MOL006296 itcm_i_5360 5361 myristamide 8014-75-3 CCCCCCCCCCCCCC(N)=O 0 SMIT08725 MOL007256 itcm_i_5361 5362 rhynchophylline 76-66-4 5281408 CHEMBL519266 CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT09756 TCMID_I_18811 MOL008469 itcm_i_5362 5363 cis-anethol 4180-23-8 637563 CHEMBL452630 C/C=C/C1=CC=C(C=C1)OC CC=CC1=CC=C(C=C1)OC 1 SMIT04634 TCMID_I_32705 MOL002380 itcm_i_5363 5364 ganode-8-en-ricacid a 471002 CHEMBL602899 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT15461 TCMID_I_8149 itcm_i_5364 5365 gambiriin a-1 C[C@H]5O[C@@H](Oc4cc(O)c3c(=O)c(O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc3c4)[C@@H](O)[C@@H](O)[C@@H]5O 3 SMIT07576 MOL005882 itcm_i_5365 5366 6-methoxy-2-oxo-2h-chromen-7-yl beta-d-glucopyranoside 531-44-2 439514 CHEMBL225024 COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT13772 MOL013074 itcm_i_5366 5367 2-[2-(4'-methoxyphenyl) ethyl] chromone 92911-82-5 185208 CHEMBL4468180 COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 3 SMIT16519 TCMID_I_14050 itcm_i_5367 5368 9-octadecyne 35365-59-4 141998 CCCCCCCCC#CCCCCCCCC CCCCCCCCC#CCCCCCCCC 0 SMIT07644 MOL005960 itcm_i_5368 5369 celaxanthin 472-74-2 89049130 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C 0 SMIT14615 TCMID_I_3369 MOL003211 itcm_i_5369 5370 3-o-p-hydroxy-trans-cinnamoylmaslinic acid SMIT19247 TCMID_I_31169 itcm_i_5370 5371 lactucasterol CC(C)C1[C@@H](C)[C@@H]1C[C@@H](C)C4CCC5C3C/C=C\2C(=O)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@@]45C 0 SMIT05448 TCMID_I_12440 MOL003365 itcm_i_5371 5372 (2s,4as,5r,6r,8as)-5-[(3e,7e,11e)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyldecalin-2,6-diol 9912114 C/C(=C\CC[C@@H]1[C@]2(CC[C@@H](C([C@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO 0 SMIT03506 MOL001025 itcm_i_5372 5373 6'-o-caffeylerigeroside 101916408 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=COC=CC3=O)CO)O)O)O 2 SMIT19120 TCMID_I_30715 itcm_i_5373 5374 mlt 121-75-5 4004 CHEMBL1200468 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC 0 SMIT03879 MOL001468 itcm_i_5374 5375 16beta-hydroxy-19s-vindolinine n-oxide O=C(/C=C/c1ccc(O)cc1)c2c(O)cc(=O)c(=O)c2O 1 SMIT05492 TCMID_I_31273 MOL003419 itcm_i_5375 5376 lappaol e 64855-02-3 73425454 COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O 3 SMIT16248 cf_4355 TCMID_I_12512 MOL010876 itcm_i_5376 5377 2-ethoxypropanol 19089-47-5 29420 CCOC(C)CO CCOC(C)CO 0 SMIT09910 MOL008668 itcm_i_5377 5378 4-((1-ethoxy-2-hydroxy)ethyl)phenol CCO[C@H](CO)c1ccc(O)cc1 1 SMIT13057 MOL012284 itcm_i_5378 5379 ziziphussaponin iii SMIT02485 TCMID_I_24191 itcm_i_5379 5380 stigmast-3-o-Β-d-glucopyanosyl-6-hexa-decanoate 13501830 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O 0 SMIT17805 TCMID_I_20362 itcm_i_5380 5381 4-isopropyl-benzaldehyde 122-03-2 326 CHEMBL161577 CC(C)C1=CC=C(C=C1)C=O CC(C)C1=CC=C(C=C1)C=O 1 SMIT18344 TCMID_I_23365 itcm_i_5381 5382 (1r,4s)-7,7-dimethyl-2-methylenenorbornane 471-84-1 28930 CC1(C2CCC1C(=C)C2)C CC1(C2CCC1C(=C)C2)C 0 SMIT06579 MOL004714 itcm_i_5382 5383 lucidenicacid i SMIT16353 TCMID_I_13027 itcm_i_5383 5384 weedout 23184-66-9 31677 CHEMBL1399036 CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl 1 SMIT13180 MOL012428 itcm_i_5384 5385 hyaluronic acid_qt 9004-61-9 [Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C(O)=O 0 SMIT11699 MOL010693 itcm_i_5385 5386 sophoraflavosidei C[C@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]9CC[C@]8(C)[C@H]7C/C=C\6[C@@H]5CC(C)(C)C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]5(C)CC[C@@]6(C)[C@]7(C)CC[C@H]8[C@@]9(C)CO)[C@H](O)[C@H](O)[C@H]%10O 0 SMIT17755 cf_3633 TCMID_I_20073 itcm_i_5386 5387 sitgmasterol C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09826 MOL008557 itcm_i_5387 5388 paryriogenin c COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09353 MOL008015 itcm_i_5388 5389 vitamin d2 50-14-6 5280793 TCMID_I_22542 itcm_i_5389 5390 [(3r)-3,7-dimethyloct-6-enyl] acetate 150-84-5 9017 CHEMBL1453648 CC(CCC=C(C)C)CCOC(=O)C CC(CCC=C(C)C)CCOC(=O)C 0 SMIT06544 MOL004661 itcm_i_5390 5391 dimethyl 3-o-a-d-glucopyranosylplatycogenate a C[C@]45CCC1C3C(C[C@]2(O)C[C@H](O)CCC12C=O)O[C@@]34CCC5/C6=C/C(=O)OC6 0 SMIT07708 MOL006027 itcm_i_5391 5392 cynajapogenin a 15378970 CC1=C(C=CO1)[C@H]2CC[C@H]3[C@H](C2=O)CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C CC1=C(C=CO1)C2CCC3C(C2=O)CC=C4C3(CC(C(C4)O)O)C 1 SMIT14872 TCMID_I_4550 itcm_i_5392 5393 3,,8-dihydroxy-10-methoxy-5-h-isochromeno[4,,3-b]chromen-7-one C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08765 TCMID_I_28119 MOL007301 itcm_i_5393 5394 emblicanin a 180465-44-5 119058016 C1[C@@H]2[C@H](C(=C(C(=O)O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O C1C2C(C(=C(C(=O)O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O 4 SMIT08350 MOL006785 itcm_i_5394 5395 clinopodiside a 142809-89-0 197477 CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)O)CO)C CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)O)CO)C 0 SMIT07546 MOL005847 itcm_i_5395 5396 5-undecen-4-one 56312-55-1 5371437 CCCCC/C=C/C(=O)CCC CCCCCC=CC(=O)CCC 0 SMIT05551 MOL003490 itcm_i_5396 5397 ()-menthone 18309-28-9 6432469 C[C@H]1CC[C@H](C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT12716 MOL011872 itcm_i_5397 5398 aethiopinone 79491-58-0 157301 CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(=C)C CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(=C)C 1 SMIT08592 MOL007084 itcm_i_5398 5399 preskimmianine 38695-41-9 12305721 CHEMBL487794 CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C 2 SMIT07915 TCMID_I_17835 MOL006268 itcm_i_5399 5400 isoverticine-beta-n-oxide 866572-25-0 90478419 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3C[N@@+]2(C1)[O-])C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O 0 SMIT10698 MOL009587 itcm_i_5400 5401 3-butylidene-phthalide 551-08-6 5352899 CHEMBL1765390 CCC/C=C/1\C2=CC=CC=C2C(=O)O1 CCCC=C1C2=CC=CC=C2C(=O)O1 1 SMIT19114 TCMID_I_30695 itcm_i_5401 5402 gaillardin 14682-46-3 267247 CHEMBL490386 CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2 CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2 0 SMIT13726 TCMID_I_8046 MOL013020 itcm_i_5402 5403 ga118 C=C1C[C@]25C[C@@]1(O)CC[C@H]2[C@]34OC(=O)[C@](C)(CC[C@@H]3O)[C@H]4C5C(=O)[He] 0 SMIT03777 TCMID_I_26397 MOL001338 itcm_i_5403 5404 lucidenicacid e1 SMIT16348 TCMID_I_13022 itcm_i_5404 5405 (3r,5s)-3-acetoxy-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane COc2cc(CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)ccc2O 2 cf_5039 TCMID_I_27993 itcm_i_5405 5406 7-methoxybaicalein 29550-13-8 471719 CHEMBL296800 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O 3 SMIT16482 TCMID_I_13840 itcm_i_5406 5407 12-o-nicotinoylisolineolone C=C(C)O[C@H]4CC[C@@]1(C)[C@H](CCC3(C)[C@@H]1CC[C@@H]2[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT06414 TCMID_I_15520 MOL004498 itcm_i_5407 5408 cyclohexyl-dimethylsilane 29681-56-9 11320997 C[Si](C)C1CCCCC1 C[Si](C)C1CCCCC1 0 SMIT07984 MOL006343 itcm_i_5408 5409 2-ethylhexenal 645-62-5 5354264 CCC/C=C(\CC)/C=O CCCC=C(CC)C=O 0 SMIT10941 MOL009859 itcm_i_5409 5410 n-[(2r,3s)-7-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide 10643865 CHEMBL3425987 CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)NC(=O)C 2 SMIT12553 MOL011682 itcm_i_5410 5411 (2r,3s)-2-(3,4-dihydroxyphenyl)chroman-3,7,8-triol 11033582 C1[C@@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT09724 MOL008431 itcm_i_5411 5412 longikaurin a 70698023 CHEMBL4530108 CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C 0 SMIT06512 TCMID_I_12951 MOL004624 itcm_i_5412 5413 polyporoid,c CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C3[C@@H](O)C[C@@]4(O)/C2=C/C(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]2CCC34C 0 SMIT03327 TCMID_I_27935 MOL000808 itcm_i_5413 5414 ganoderal b 114020-55-2 14015440 CC(CC/C=C(\C)/C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT12102 MOL011171 itcm_i_5414 5415 methyl commate b C[C@H]5CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]4[C@@H]5C 0 SMIT03549 MOL001071 itcm_i_5415 5416 1-methyl-2-pentadecyl-4-quinolone CC[C@]12CC/C([C@@H](C)C[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O)=C1/C[C@H](O)C4C2CCC3[C@](C)(C)C(=O)CC[C@@]34C 0 SMIT05955 MOL003957 itcm_i_5416 5417 1,3,6-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthone C/C(C)=C\C(=O)[C@@H](C(C)C)[N+](=O)O 0 SMIT07218 MOL005466 itcm_i_5417 5418 yohimbine 146-48-5 8969 CHEMBL15245 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 SMIT09771 TCMID_I_22905 MOL008488 itcm_i_5418 5419 qt_carthamin CC2(O)/C(O)=C(C(=O)/C=C/c1ccc(O)cc1)\C(=O)\C4=C2\C6C5/C(C(=O)/C=C\c3ccc(O)cc3)=C(O)\C(O)(O)C(=O)C(C4)[C@@H]56 2 SMIT04907 MOL002716 itcm_i_5419 5420 scutellarein-7-rutinoside 44258427 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O 3 SMIT13769 TCMID_I_19570 MOL013071 itcm_i_5420 5421 hypericin 548-04-9 3663 CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O 8 SMIT04377 TCMID_I_10885 MOL002067 itcm_i_5421 5422 wild groundnut red C1(=CC(=C2C(=C1)[O]=C(C(=C2)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO)C1=CC=C(C(=C1)O)O)O)O SMIT10837 MOL009751 itcm_i_5422 5423 spantol 673-31-4 4770 CHEMBL1079576 C1=CC=C(C=C1)CCCOC(=O)N C1=CC=C(C=C1)CCCOC(=O)N 1 SMIT06598 MOL004738 itcm_i_5423 5424 sumaresinolic acid 559-64-8 12443148 CHEMBL486807 C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C 0 SMIT00979 TCMID_I_20468 MOL007973 itcm_i_5424 5425 phthalicanhydride 85-44-9 6811 CHEMBL1371297 C1=CC=C2C(=C1)C(=O)OC2=O 1 SMIT17204 TCMID_I_17190 itcm_i_5425 5426 isoarnebin 4 517-89-5 479503 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C 1 SMIT09101 MOL007722 itcm_i_5426 5427 11Α-hydroxypregna-4,17(20)-trans-diene-3,16-dione C/C=C/3C(=O)C[C@H]4[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2[C@H](C)C[C@]34C 0 SMIT03503 MOL001022 itcm_i_5427 5428 cis-2-decalone 1579-21-1 246289 C1CC[C@@H]2CC(=O)CC[C@@H]2C1 C1CCC2CC(=O)CCC2C1 0 SMIT03992 MOL001605 itcm_i_5428 5429 naringenin TCMID_I_15271 MOL004328 itcm_i_5429 5430 7,3',5'-trihydroxydihydroflavone O=C2CC(c1cc(O)cc(O)c1)Oc3cc(O)ccc23 2 cf_6465 itcm_i_5430 5431 2-(4-methoxyphenyl)ethyl-o-Β-d-glucopyranoside C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10854 MOL009770 itcm_i_5431 5432 6-hydroxykaempferol-7-o-glucoside 5318240 CHEMBL462992 C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 3 SMIT04945 TCMID_I_10272 MOL002756 itcm_i_5432 5433 2-methyl-6-hepten-3-ol 78631-45-5 144868 CC(C)C(CCC=C)O CC(C)C(CCC=C)O 0 SMIT05982 MOL003990 itcm_i_5433 5434 [1r-(1a,4aa,8a,8aa)]-8-(b-d-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-1h,3h-pyrano[3,4-c]pyran-5-carboxylic acid, methyl ester_qt 115729-53-8 O=C(O)/C\2=N/C(C(=O)O)C/C(/C=C\N1C/C(=C/C(O)=C/O)CC1C(=O)O)=C2 0 SMIT06953 MOL005153 itcm_i_5434 5435 2-ethenyl-1,1-dimethyl-3-methylene-cyclohexane C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT08936 TCMID_I_29104 MOL007521 itcm_i_5435 5436 ethol 36653-82-4 2682 CHEMBL706 CCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCO 0 SMIT06646 MOL004791 itcm_i_5436 5437 albaspidin aa 3570-40-9 14378646 CHEMBL484219 CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O 0 SMIT04830 TCMID_I_848 MOL002619 itcm_i_5437 5438 nardostachin 114687-82-0 196699 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C)O CC1C(CC2C1C(OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C)O 0 SMIT11572 TCMID_I_15268 MOL010541 itcm_i_5438 5439 pedunculagin 7045-42-3 442688 CHEMBL506204 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 4 cf_6897 TCMID_I_16753 MOL008626 itcm_i_5439 5440 ardisiamamilloside h_qt 639459-68-0 [H][C@@]/7(O[C@H]6COC(O[C@H]5CC[C@@]1(C)[C@@]([H])(CC[C@]3(C)[C@]1([H])CC[C@]4(C)[C@]2([H])C[C@@](C)(C=O)CC[C@]2(CO)C(=O)C[C@@]34C)C5(C)C)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)CC7=[O+]/[C@]8([H])O[C@@H](C)[C@H](O)C[C@H]8O 0 SMIT11976 MOL011018 itcm_i_5440 5441 gypenoside ix 80321-63-7 46887681 CHEMBL1095009 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C 0 SMIT10972 cf_7012 TCMID_I_9129 MOL009892 itcm_i_5441 5442 cimifoetiside iii C=C(C)[C@H]1O[C@@]28O[C@@H]1C[C@@H](C)[C@@H]2[C@@]7(C)CC[C@@]36C[C@@]35CC[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]5CC[C@H]6[C@]7(C)[C@H]8O 0 SMIT14671 cf_5027 TCMID_I_3657 itcm_i_5442 5443 5-methyl-2-undecene 56851-34-4 5365009 CCCCCCC(C)C/C=C/C CCCCCCC(C)CC=CC 0 SMIT11679 MOL010670 itcm_i_5443 5444 napelline 5008-52-6 441749 CHEMBL1487558 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C 0 SMIT06618 TCMID_I_15242 MOL004759 itcm_i_5444 5445 (20s)12Β,16Β- trihydroxydammar-24-ene-3Β-o-Β-glucopyranoside_qt C/C(C)=C/CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT03612 MOL001143 itcm_i_5445 5446 methanoazulene,2,3,6,7,8,8ahexahydro- 1,4,9,9-tetramethyl-,(1r,3ar,7r,- 8aa)- [H][C@]/45CC[C@@]13C[C@]12CC[C@H](C(C)C)[C@@]2(C)CC[C@]3(C)C4=C\C[C@@]6([H])C(C)(C)CCC[C@]56C 0 SMIT07586 MOL005893 itcm_i_5446 5447 acutuminine 23512-32-5 CO/C1=C/C(=O)C2(C1)C(Cl)CC34/C(OC)=C(OC)\C(=O)CC23CCN4C 0 SMIT13631 TCMID_I_604 MOL012909 itcm_i_5447 5448 helioscopinolide c 84744-65-0 101627297 CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC(=O)[C@H](C4(C)C)O)C CC1=C2C=C3CCC4C(C(C(=O)CC4(C3CC2OC1=O)C)O)(C)C 0 SMIT14067 TCMID_I_9312 MOL013416 itcm_i_5448 5449 glaucoside b 81474-90-0 CC(=O)OC/C3=C/2C(OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CCC1(C)OC1[C@@H]2OC3=O 0 SMIT13648 MOL012930 itcm_i_5449 5450 n-(2-methylaminobenzoyl)tryptamine CO[C@H]1C[C@@]5(C)/C(=C1/[C@H](C)C[C@H](OC(C)=O)C2O[C@@]2(C)C)C[C@H](O)[C@H]4[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]45C 0 SMIT06010 TCMID_I_14128 MOL004025 itcm_i_5450 5451 δ2,4-dihydrophthalic anhydride O=C1OC(=O)[C@H]/2C/C=C\C=C12 0 cf_1912 itcm_i_5451 5452 agrimol e 55576-68-6 102154461 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O 3 SMIT07844 MOL006187 itcm_i_5452 5453 notoginsenoside d 85176170 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C 0 SMIT16937 cf_4828 TCMID_I_15812 itcm_i_5453 5454 syringylglycerol-β-syringaresinol ether-4'',4'''-di-o-β-d-glucopyranoside COC[C@H](Oc5c(OC)cc([C@H]1OC[C@H]2[C@@H]1COC2c4cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c4)cc5OC)[C@@H](O)c7cc(OC)c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c7 3 cf_2195 TCMID_I_20557 itcm_i_5454 5455 norcapillene 4009-22-7 10983572 CC#CC#CC1=CC=CC=C1 CC#CC#CC1=CC=CC=C1 1 SMIT09389 TCMID_I_15715 MOL008055 itcm_i_5455 5456 tianshic acid 5321949 CHEMBL2271639 CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O CCCCCCC(C(C=CC(CCCCCCC(=O)O)O)O)O 0 SMIT01111 cf_5174 TCMID_I_21352 MOL010858 itcm_i_5456 5457 (4s,5s,8r,10s) -1-oxo-8-hydroxyeremophil-7 (11) -en-8 SMIT02493 TCMID_I_23792 itcm_i_5457 5458 solasodine 3-o-α-l-rhamnopyranosyl (1->2)-o-[β-d-glucopyranosyl (1->4)]-β-d-glucopyranoside C[C@@H]1CC[C@@]9(NC1)O[C@H]8C[C@H]7[C@H]6C/C=C\5C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]5(C)[C@@H]6CC[C@]7(C)[C@H]8[C@@H]9C 0 cf_713 itcm_i_5458 5459 pyishiauosideⅠb 102907-11-9 [H][C@@]3(O[C@H]1[C@H](OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CO)O[C@H](CO)[C@@H](O)[C@@H]1O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](C)C[C@@H](CC)[C@H]3O 0 SMIT11413 MOL010357 itcm_i_5459 5460 hexandraside e 44258787 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C 3 SMIT06346 MOL004422 itcm_i_5460 5461 phenanthrone 12314136 C1C2=CC=CC=C2C3=CC=CC=C3C1=O C1C2=CC=CC=C2C3=CC=CC=C3C1=O 2 SMIT07610 MOL005918 itcm_i_5461 5462 1-(4-hydroxy-3-methoxyphenyl)decan-5-one 27113-22-0 94378 CHEMBL2071440 CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT04708 MOL002483 itcm_i_5462 5463 2,4-heptdienal 881395 5283321 CHEMBL2269080 CC/C=C/C=C/C=O CCC=CC=CC=O 0 SMIT03252 MOL000711 itcm_i_5463 5464 alizarin-2-methylether 1498903 80103 CHEMBL451977 COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT07808 TCMID_I_901 MOL006147 itcm_i_5464 5465 eicosanol 629-96-9 12404 CHEMBL451717 CCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCO 0 SMIT07429 TCMID_I_6721 MOL005705 itcm_i_5465 5466 o-nornuciferine 3153-55-7 197017 CHEMBL2316499 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)O CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O 2 SMIT08689 MOL007210 itcm_i_5466 5467 methyl pseudolarate b 82508-34-7 6475944 CHEMBL513582 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OC CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC 0 cf_5244 TCMID_I_14695 itcm_i_5467 5468 levulinic acid TCMID_I_31426 itcm_i_5468 5469 tormentic acid 13850-16-3 73193 CHEMBL239077 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT07554 TCMID_I_32079 MOL005855 itcm_i_5469 5470 8-[(2r)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-coumarin 18196-00-4 176970 CHEMBL3426679 CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O 2 SMIT13791 MOL013094 itcm_i_5470 5471 Α-pinene-epoxide CC2(C)[C@H]3C[C@H]1C[C@@]1(C)[C@@H]2C3 0 SMIT03582 MOL001111 itcm_i_5471 5472 pcg 7665-99-8 135398570 CHEMBL395336 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O 2 SMIT13666 MOL012951 itcm_i_5472 5473 agrimonin 16129621 CHEMBL524674 C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT18785 TCMID_I_25144 itcm_i_5473 5474 hypodiol 198129-86-1 101936045 C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C CC1(CCC2(CCC3(C(=C2C1)CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C)C 0 cf_7051 TCMID_I_27106 itcm_i_5474 5475 zinc02042359 60148-93-8 95495 CC(C)CCCC(C)CCCC(=O)C CC(C)CCCC(C)CCCC(=O)C 0 SMIT09456 MOL008128 itcm_i_5475 5476 methyl heptacosanoate 55682-91-2 41517 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT05043 MOL002874 itcm_i_5476 5477 dahuribirin g 10985146 CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)C(C)(C)O CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)C(C)(C)O 6 SMIT14886 cf_628 TCMID_I_4602 itcm_i_5477 5478 asernestioside b 123914-39-6 CC(=O)O[C@H]9[C@H](O)CO[C@@H](O[C@@H]8CC[C@]17C[C@]16CC[C@]5(C)[C@@H]([C@@]4(C)CCC([C@]2(C)OC23O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O4)[C@H](O)C[C@@]5(C)[C@H]6C[C@@H](O)C7[C@@]8(C)C)[C@@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O 0 SMIT03033 TCMID_I_1852 MOL000427 itcm_i_5478 5479 6-o-vanillyoxypaeoniflorin C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08818 TCMID_I_29527 MOL007370 itcm_i_5479 5480 methyl lucidenate q 11271456 CHEMBL460968 C[C@H](CCC(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CCC(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT16667 TCMID_I_14557 itcm_i_5480 5481 strychnistenolide 332372-09-5 15484712 CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(CC2(OC1=O)O)C)O CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)O)C)O 0 SMIT17810 TCMID_I_20396 itcm_i_5481 5482 (1s,4r,4as,6r,8as)-6-isopropenyl-4,4a-dimethyldecalin-1,8a-diol 474317-24-3 C=C(C)[C@@H]2CC[C@@]1(O)[C@@H](O)CC[C@@H](C)[C@]1(C)C2 0 SMIT10496 MOL009353 itcm_i_5482 5483 inuchinenolide a 79383-84-9 46906384 CHEMBL1163183 C[C@H]1C[C@@H]2[C@H]([C@H](C=C1CCC(=O)C)OC(=O)C)C(=C)C(=O)O2 CC1CC2C(C(C=C1CCC(=O)C)OC(=O)C)C(=C)C(=O)O2 0 SMIT13725 cf_3331 TCMID_I_11105 MOL013019 itcm_i_5483 5484 decursidin 23027-48-7 15521791 CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C 2 SMIT01818 TCMID_I_23595 itcm_i_5484 5485 ganodermanondiol 107900-76-5 73294 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12168 TCMID_I_8186 MOL011241 itcm_i_5485 5486 decane TCMID_I_4833 itcm_i_5486 5487 3-methylheptane 589-81-1 11519 CCCCC(C)CC CCCCC(C)CC 0 SMIT00347 TCMID_I_24479 MOL004970|MOL005294 itcm_i_5487 5488 schisandrol 7432-28-2 23915 CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC 2 SMIT09787 TCMID_I_30447 MOL008505 itcm_i_5488 5489 ()-isopulegol 7786-67-6 24585 CHEMBL3560085 CC1CCC(C(C1)O)C(=C)C CC1CCC(C(C1)O)C(=C)C 0 SMIT13606 MOL012880 itcm_i_5489 5490 malonic ester 105-53-3 7761 CHEMBL177114 CCOC(=O)CC(=O)OCC CCOC(=O)CC(=O)OCC 0 SMIT08707 MOL007230 itcm_i_5490 5491 (4as,7s,8ar)-7-isopropenyl-4a-methyl-1-methylenedecalin 18423-23-9 CC(=C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 0 SMIT04421 MOL002118 itcm_i_5491 5492 m-guaiacol 150-19-6 9007 CHEMBL57891 COC1=CC=CC(=C1)O COC1=CC=CC(=C1)O 1 SMIT07343 MOL005614 itcm_i_5492 5493 longispinogenin 3-o-beta-d-glucuronopyranoside C/C(C)=C/CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)[C@](C)(C)C2CC[C@]34C 0 SMIT06513 TCMID_I_31459 MOL004625 itcm_i_5493 5494 4-butoxybutan-1-ol 4161-24-4 20111 CCCCOCCCCO CCCCOCCCCO 0 SMIT11677 MOL010668 itcm_i_5494 5495 1-methoxy-1,2-butadiene 57109763 CC=C=COC CC=C=COC 0 SMIT07671 MOL005990 itcm_i_5495 5496 d-isomenthone 1196-31-2 70962 CHEMBL2272092 C[C@@H]1CC[C@@H](C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT03257 MOL000717 itcm_i_5496 5497 [(1r,2r)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (z)-2-methylbut-2-enoate C=C2/C=C/[C@H](OC)[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06634 MOL004778 itcm_i_5497 5498 cynanoside,d CO[C@@H]5C[C@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)O/C(c1ccoc1C)=C\CC2[C@]3(C)C[C@H]4O)OC[C@H]5O[C@H]8C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]6OC(CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](C)O7)[C@@H](C)O8 1 SMIT08426 TCMID_I_28915 MOL006886 itcm_i_5498 5499 capsicastrine_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09928 MOL008688 itcm_i_5499 5501 commiferin 39007-92-6 91864439 CC1=C2CC3C(=C)CC(C[C@@]3(CC2OC1=O)C)O CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O 0 cf_4154 TCMID_I_3943 MOL001199 itcm_i_5501 5502 ganoderiol c 114567-44-1 15602259 CCOC1CC2C(C(=O)CCC2(C3=C1C4(CCC(C4(CC3)C)C(C)CCC(C(C)(CO)O)O)C)C)(C)C CCOC1CC2C(C(=O)CCC2(C3=C1C4(CCC(C4(CC3)C)C(C)CCC(C(C)(CO)O)O)C)C)(C)C 0 SMIT12160 MOL011232 itcm_i_5502 5503 Δ1(7)-menthene 1195-31-9 11815433 CC1=CC[C@H](CC1)C(C)C 0 SMIT16461 TCMID_I_13735 itcm_i_5503 5504 deoxyhumulone 4374-93-0 6450808 CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O 1 SMIT08188 TCMID_I_30515 MOL006593 itcm_i_5504 5505 holest-7-enol 80-99-9 65728 CHEMBL3138639 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 SMIT07206 MOL005451 itcm_i_5505 5506 ligurobustoside n 583058-07-5 10350139 CHEMBL502885 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O 2 SMIT08129 TCMID_I_12817 MOL006524 itcm_i_5506 5507 3Β-hydroxy-12-oxo-13hα-olean-28,19Β-olide CC5(C)CC[C@]46CCC3(C)C(C(=O)CC2C1(C)CCC(O)C(C)(C)[C@H]1CCC23C)[C@H]4C5OC6=O 0 SMIT12970 MOL012176 itcm_i_5507 5508 (+)-methyl ganoderate e 98718-43-5 [H][C@]1([C@H](C)CC(=O)C[C@@H](C)C(=O)OC)CC(=O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC4=O 0 SMIT12062 MOL011126 itcm_i_5508 5509 473-08-5 473-08-5 6452086 CHEMBL1939885 CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C CC1=C2CC(CCC2(CCC1=O)C)C(=C)C 0 SMIT09266 MOL007914 itcm_i_5509 5510 erycibe alkaloid ii 74239-84-2 156282 CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]1N2)O CC(=O)OC1CC2C(CCC1N2)O 0 cf_2054 TCMID_I_7297 itcm_i_5510 5511 isocyasterone 54082-42-7 12305324 C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O 0 SMIT13064 TCMID_I_11358 MOL012291 itcm_i_5511 5512 odoriflavone 11779541 COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)OC 2 SMIT01927 TCMID_I_23884 itcm_i_5512 5513 (e)-Α-santalal C/C(C=O)=C/CC[C@]3(C)[C@@H]1C[C@H]2[C@@H](C1)[C@]23C 0 SMIT03461 MOL000975 itcm_i_5513 5514 3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 14132337 COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT09977 MOL008745 itcm_i_5514 5515 3-methyl-4-oxo-pentanoic acid 6628-79-1 246523 CC(CC(=O)O)C(=O)C CC(CC(=O)O)C(=O)C 0 SMIT09919 MOL008677 itcm_i_5515 5516 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4-one 11011966 CHEMBL1813350 CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O 2 SMIT08549 MOL007036 itcm_i_5516 5517 methyl cis-11-octadecenoate 1937-63-9 5364505 CCCCCC/C=C\CCCCCCCCCC(=O)OC CCCCCCC=CCCCCCCCCCC(=O)OC 0 SMIT10818 MOL009731 itcm_i_5517 5518 isohexanol 626-89-1 12296 CHEMBL2260955 CC(C)CCCO CC(C)CCCO 0 SMIT09921 MOL008679 itcm_i_5518 5519 Α-funebrene 50894-66-1 6552024 C[C@@H]1CC[C@@H]2[C@@]13CC=C([C@@H](C3)C2(C)C)C 0 SMIT15421 TCMID_I_8001 itcm_i_5519 5520 4-phenyldodecane 2719-64-4 17631 CCCCCCCCC(CCC)C1=CC=CC=C1 CCCCCCCCC(CCC)C1=CC=CC=C1 1 cf_5459 TCMID_I_17093 MOL011463 itcm_i_5520 5521 3Β-isodihydrocadambine 188431 CHEMBL4566667 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3[C@H]2CO)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 SMIT16026 TCMID_I_11374 itcm_i_5521 5522 hexa-2,4-diene 592-46-1 11600 CC=CC=CC CC=CC=CC 0 SMIT14018 MOL013361 itcm_i_5522 5523 methyl ganoderate f 98665-08-8 21633081 CHEMBL451031 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 SMIT16627 cf_3895 TCMID_I_14450 MOL011298 itcm_i_5523 5524 aspidin 584-28-1 120290 CHEMBL4085355 CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O 1 SMIT04832 TCMID_I_1895 MOL002621 itcm_i_5524 5525 pingbeisaponin_qt 126453-84-7 CC1COC8(CC1O)OC7CC6C5C/C=C\4CC(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)CCC4(C)C5CCC6(C)C7C8C 0 SMIT11251 MOL010186 itcm_i_5525 5526 136458-42-9 136458-42-9 178323 C[C@]1(CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C 0 SMIT04600 MOL002338 itcm_i_5526 5527 anethole TCMID_I_1186 MOL000475 itcm_i_5527 5528 javanicolide d 11455840 CHEMBL503843 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O 0 SMIT16113 TCMID_I_11851 itcm_i_5528 5529 karounidiol 118117-31-0 159490 CHEMBL1983444 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C 0 SMIT08671 TCMID_I_12161 MOL007186 itcm_i_5529 5530 cholic acid 81-25-4 221493 TCMID_I_30771 itcm_i_5530 5532 dats 2444-49-7 75552 CHEMBL1947232 C=CCSSSSCC=C C=CCSSSSCC=C 0 SMIT09665 MOL008359 itcm_i_5532 5533 baohuoside vi 119760-73-5 5488005 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O 3 SMIT06326 TCMID_I_27452 MOL004399 itcm_i_5533 5534 6892-80-4 6892-80-4 94334 CHEMBL2253133 C[C@@]12CCCC(C1=CC[C@@](CC2)(C)O)(C)C CC1(CCCC2(C1=CCC(CC2)(C)O)C)C 0 SMIT07594 MOL005901 itcm_i_5534 5535 2',7-dihydroxy-4'-methoxyisoflavan-7-o-Β-d-glucopyranoside C/C2=C/C=C\[C@@]3(C)Cc1occ(C)c1C[C@]23C 1 SMIT06653 MOL004801 itcm_i_5535 5536 epi-bisdehydrotuberostemonine j 58583219 CC[C@@H]1[C@@H]2CCCCN3C2=C(C=C3[C@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C 1 SMIT01024 TCMID_I_6838 MOL009389 itcm_i_5536 5537 1-(1-oxo-2 e-decaenyl) piperidine 10966538 CHEMBL2229616 CCCCCCC/C=C/C(=O)N1CCCCC1 0 SMIT17030 TCMID_I_16295 itcm_i_5537 5538 5-[(z)-2-(4-methoxyphenyl)vinyl]resorcinol 10236-47-2 442428 CHEMBL451532 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 SMIT08269 MOL006699 itcm_i_5538 5539 3-(2-hydroxy-3,4-dimethoxyphenyl)-2h-chromen-7-ol 101153-41-7 11779541 COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)OC COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)OC 2 SMIT05141 MOL002997 itcm_i_5539 5540 kanzonol h 152511-46-1 480863 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C4C(=C3OC)CCC(O4)(C)C)OC2)O)C CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C4C(=C3OC)CCC(O4)(C)C)OC2)O)C 2 SMIT06819 MOL004995 itcm_i_5540 5542 amino acids SMIT18591 TCMID_I_24342 itcm_i_5542 5543 Β-fenchene 12309841 CC1(C[C@H]2C[C@@H]1CC2=C)C 0 SMIT00571 TCMID_I_7749 MOL004721 itcm_i_5543 5544 3-0-trans-p-coumarylrotundic acid CCO.CC6CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(C)C2CCC34C)[C@H]5C6(C)O 1 SMIT13310 MOL012566 itcm_i_5544 5545 azadirachtin 5281303 CHEMBL509309 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C 0 SMIT07890 cf_3657 TCMID_I_2050 MOL006241|MOL010655 itcm_i_5545 5546 2-methyloctadecane 1560-88-9 15264 CCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC(C)C 0 SMIT13709 MOL013002 itcm_i_5546 5547 3-methylcyclopent-2-enone 2758-18-1 17691 CHEMBL290007 CC1=CC(=O)CC1 CC1=CC(=O)CC1 0 SMIT12445 MOL011565 itcm_i_5547 5548 ethyl stearate 111-61-5 8122 CCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT03903 TCMID_I_23557 MOL001498 itcm_i_5548 5549 4-methyldodecane 6117-97-1 521958 CCCCCCCCC(C)CCC CCCCCCCCC(C)CCC 0 SMIT07077 MOL005296 itcm_i_5549 5550 genistein 7-o-β-d-glucopyranoside-4'-o-β-d-glucopyranoside O=c4c(c2ccc(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)cc2)coc5cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c45 3 cf_3085 TCMID_I_8278 itcm_i_5550 5551 16beta,17-dihydroxy-(-)-kauran-19-ate-beta-d-glucose ester CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11478 MOL010427 itcm_i_5551 5552 licorice-saponin f3_qt [H][C@]13CC12C[C@H](C)C(=O)[C@]2([H])C3(C)C 0 SMIT06734 MOL004889 itcm_i_5552 5553 isodihydronepetalactone 21950-33-4 519465 CC1CCC2C1C(=O)OCC2C CC1CCC2C1C(=O)OCC2C 0 SMIT19283 TCMID_I_31347 itcm_i_5553 5554 obtusin 70588-05-5 155380 CHEMBL511524 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O 2 SMIT08085 TCMID_I_15899 MOL006475 itcm_i_5554 5555 pentadecylic acid 1002-84-2 13849 CHEMBL460025 CCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCC(=O)O 0 SMIT03829 TCMID_I_32631 MOL001396 itcm_i_5555 5556 3-o-beta-d-glucuronopyranosyl gypsogenin 70692466 CHEMBL2043373 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O 0 SMIT18923 TCMID_I_25667 MOL005291 itcm_i_5556 5557 iodine TCMID_I_33641 itcm_i_5557 5558 (2s,3r)-2,3-dihydroxy-1,3-di(phenyl)propan-1-one 11413813 C1=CC=C(C=C1)[C@H]([C@@H](C(=O)C2=CC=CC=C2)O)O 2 SMIT04779 MOL002561 itcm_i_5558 5559 curculigoside_qt 85643-19-2 158845 CHEMBL258048 COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT06099 MOL004129 itcm_i_5559 5560 omolic acid-28-o-Β-d-glucopyranoside_qt CCC2[C@@H]3I14CC(C)[C@H](C)*1[C@H](O)[C+2]23(=O)[C@H](CO)CC5[C@@](OC(=O)C(C)C)(C[C@H]4C)[C+]5(C)(C)C 0 SMIT07573 MOL005879 itcm_i_5560 5561 taibaienoside iv CCCCOC(=O)C7OC(O[C@H]6CC[C@]5(C)C4C/C=C\3C1C[C@](C)(C)CCC1(C(=O)OC2OC(CO)C(O)C(O)C2O)CC[C@@]3(C)[C@]4(C)CCC5[C@@]6(C)C)C(O)C(O)C7O 0 cf_6972 TCMID_I_20600 itcm_i_5561 5562 kansuinin b 44575957 CHEMBL448506 C[C@H]1[C@@H]2[C@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C 2 cf_2513 TCMID_I_12134 itcm_i_5562 5563 amarolide 11-acetate 29913-88-0 460540 CHEMBL2314660 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)C)C)O CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)OC(=O)C)C)C)O 0 SMIT07952 MOL006309 itcm_i_5563 5564 methyl (3s,4s,5r)-3,4,5-trihydroxycyclohexene-1-carboxylate 40983-58-2 10867095 COC(=O)C1=C[C@@H]([C@H]([C@@H](C1)O)O)O COC(=O)C1=CC(C(C(C1)O)O)O 0 SMIT10109 MOL008898 itcm_i_5564 5565 ledane 28580-43-0 102239850 C[C@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CC[C@@H]3C CC1CCC2C(C2(C)C)C3C1CCC3C 0 SMIT06044 TCMID_I_33151 MOL004063 itcm_i_5565 5566 2,3-dimethylpyrazine 5910-89-4 22201 CHEMBL96425 CC1=NC=CN=C1C CC1=NC=CN=C1C 1 SMIT05194 TCMID_I_41490 MOL003058 itcm_i_5566 5567 alpha-farnesene 502-61-4 5281516 CHEMBL3182226 CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C CC(=CCCC(=CCC=C(C)C=C)C)C 0 SMIT03426 TCMID_I_30956 MOL000932 itcm_i_5567 5568 d-isoborneol 439568 CC1(C2CCC1([C@H](C2)O)C)C 0 SMIT15986 TCMID_I_11256 itcm_i_5568 5569 tridecylcyclohexane 6006-33-3 22327 CCCCCCCCCCCCCC1CCCCC1 CCCCCCCCCCCCCC1CCCCC1 0 SMIT11729 MOL010727 itcm_i_5569 5570 wilfornine j 10963772 CHEMBL511075 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O)OC(=O)C)C CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O)OC(=O)C)C 1 SMIT05367 MOL003262 itcm_i_5570 5571 isosilychristin 77182-66-2 14849116 COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT08889 MOL007457 itcm_i_5571 5572 phenylalanine TCMID_I_17079 itcm_i_5572 5573 chikusaikoside ii_qt CC(=O)O[C@H]4CC[C@@]1(C)[C@H](CC[C@]3(C)[C@@H]1C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT06543 MOL004660 itcm_i_5573 5574 augustic-acid 26707-60-8 15560128 CHEMBL482673 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04418 MOL002114 itcm_i_5574 5575 hydroxysitosterol 34427-61-7 161816 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 SMIT03064 MOL000465 itcm_i_5575 5576 julibrogenin a 5318727 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)/C(=C\CCC(C)(C=C)OC)/CO)C(=O)O)O)C)C)(C)C)O)C)C 0 cf_2731 TCMID_I_11913 itcm_i_5576 5577 gypenoside xx_qt 87700-10-5 C/C(=C\CCC(C)(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC9(C)C3C(O)CC8C7(C)CCC(OC5OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(C)(C)C7CCC89C)CO 0 SMIT11002 MOL009922 itcm_i_5577 5578 23-o-acetal SMIT18493 TCMID_I_24005 itcm_i_5578 5579 neryl 3-methylbutyrate 3915-83-1 6429039 CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C CC(C)CC(=O)OCC=C(C)CCC=C(C)C 0 SMIT05962 MOL003967 itcm_i_5579 5580 lucidenicacid p 11203160 CHEMBL469283 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C 0 SMIT16360 TCMID_I_13034 itcm_i_5580 5581 quercetin 5280343 CHEMBL50 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 3 cf_6453 TCMID_I_18302 MOL000098 itcm_i_5581 5582 yadanziolide c_qt 95258-16-5 6436227 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09436 MOL008108 itcm_i_5582 5583 geniposidic acid 27741-01-1 443354 CHEMBL460031 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT04044 TCMID_I_33055 MOL001668 itcm_i_5583 5584 1Β,7Β,8Α-triacetoxy-2Β-furanoyl-4Α-hydroxy-11-isobutyryloxy-dihydroagarofuran 11490809 CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C4=COC=C4)OC(=O)C 1 SMIT17971 TCMID_I_21505 itcm_i_5584 5585 sinampic acid SMIT18521 TCMID_I_24089 itcm_i_5585 5586 tnp00297 6604672 CHEMBL1513806 C[C@@]12CC[C@@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1O2 CC1(CC2C1CCC3(C(O3)CCC2=C)C)C 0 SMIT08568 MOL007056 itcm_i_5586 5587 germacrone-4,5-epoxide 92691-35-5 13922652 C/C/1=C/CCC2(C(O2)CC(=C(C)C)C(=O)C1)C CC1=CCCC2(C(O2)CC(=C(C)C)C(=O)C1)C 0 SMIT06218 MOL004272 itcm_i_5587 5588 hexyl octylate 1117-55-1 14228 CHEMBL3182596 CCCCCCCC(=O)OCCCCCC CCCCCCCC(=O)OCCCCCC 0 SMIT06935 MOL005134 itcm_i_5588 5589 (4bs,8as,10s)-10-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione 126979-82-6 14609850 CC(C)C1=CC2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@@H]2O)(C)C)C 0 SMIT08566 MOL007054 itcm_i_5589 5590 gypenoside xxxviii 90058-56-3 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11063 TCMID_I_9146 MOL009984 itcm_i_5590 5591 dictamnoside h 10070519 C[C@]12CC[C@H]([C@H](C1C(=C)CC[C@@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O CC12CCC(C(C1C(=C)CCC2O)OC3C(C(C(C(O3)CO)O)O)O)C(C)(C)O 0 cf_591 TCMID_I_5448 itcm_i_5591 5592 6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol 594234 CC1=C2CC(CCC2(CC(C1)O)C)C(=C)C CC1=C2CC(CCC2(CC(C1)O)C)C(=C)C 0 SMIT11112 TCMID_I_30180 MOL010037 itcm_i_5592 5593 aldrich 33512 7041 CHEMBL109652 COC1=C(C(=CC=C1)OC)O COC1=C(C(=CC=C1)OC)O 1 SMIT02755 MOL000077 itcm_i_5593 5594 cyanidin-3-monogalactoside C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09740 TCMID_I_26078 MOL008450 itcm_i_5594 5596 15-o-acetylacerinol CC(=O)OC2C1(C)/C7=C(CCC1(C)[C@H]3C(C)C[C@H]4OC23OC4C(C)(C)O)/CC56CC[C@H](O5)C(C)(C)[C@H]6CC7 0 SMIT12807 MOL011987 itcm_i_5596 5597 (3ar,4s,6r,6ar,9ar,9br)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[5,4-d]furan-2-one 21982-83-2 9992975 CHEMBL191331 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)O)C(=C)C(=O)O3 CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3 0 SMIT10131 MOL008925 itcm_i_5597 5598 2-methylresorcinol itcm_i_5598 5599 ardisicrenoside g_qt 222169-04-2 [H][C@@]9(O[C@@H]1[C@@H](O)C(O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@@]5(C)[C@@]([H])(CC[C@@]4(C)[C@]/3(C)C[C@@H](O)[C@@]2([H])CC[C@](C)(C(=O)O)C[C@@]2([H])C3=C\C[C@@]45[H])C6(C)C)C(O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O 0 SMIT11901 MOL010938 itcm_i_5599 5600 ilexol 6466-94-0 287684 CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C 0 SMIT11922 MOL010959 itcm_i_5600 5601 o-methyldalbergin 1235191 CHEMBL3289675 COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC 3 SMIT16581 TCMID_I_14273 itcm_i_5601 5602 5,2'-dihydroxy-6,7,8-trimethoxyflavone 86926-52-5 159029 CHEMBL2315005 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC 3 SMIT00949 TCMID_I_6160 MOL000552 itcm_i_5602 5603 istanbulin-a 35481-83-5 3082428 C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@]3(C2)O)C)C CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C 0 SMIT09120 MOL007742 itcm_i_5603 5604 michelenolide 66392-96-9 442278 C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C CC12CCC3C(C4C(O4)(CCC1O2)C)OC(=O)C3=C 0 SMIT03178 TCMID_I_14820 MOL000623 itcm_i_5604 5605 sn-gro-1-p 17989-41-2 439162 CHEMBL1232920 C([C@H](COP(=O)(O)O)O)O C(C(COP(=O)(O)O)O)O 0 SMIT08800 MOL007346 itcm_i_5605 5606 1-(3',5'-dihydroxyphenyl)-2-(4''-hydroxyphenyl)-ethane-1,2-diol 11139908 C1=CC(=CC=C1C(C(C2=CC(=CC(=C2)O)O)O)O)O 2 cf_3027 itcm_i_5606 5607 (20s,22r,24r)-16,22-epoxy-3beta,14alpha,23beta,25-tetrahydroxyergost-7-en-6-one 23584133 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O)O[C@H]1[C@H]([C@@H](C)C(C)(C)O)O CC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5)O)C)C)O)OC1C(C(C)C(C)(C)O)O 0 SMIT03316 TCMID_I_28961 MOL000795 itcm_i_5607 5608 poriferasterol monoglucoside_qt 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT08339 MOL006772 itcm_i_5608 5609 29-norlanost-9(11)-enol CC(C)CCC[C@@H](C)[C@H]3CC[C@@]4(C)[C@H]/2CC[C@H]1[C@H](C)[C@@H](O)CC[C@]1(C)C2=C\C[C@]34C 0 SMIT16918 cf_2672 TCMID_I_15763 itcm_i_5609 5610 o-(o-methoxyphenoxy)phenol 21905-60-2 572803 COC1=CC=CC=C1OC2=CC=CC=C2O COC1=CC=CC=C1OC2=CC=CC=C2O 2 SMIT01091 TCMID_I_14046 MOL008378 itcm_i_5610 5611 aspirin 50-78-2 2244 itcm_i_5611 5612 isofutoquinol a. b 6442683 C/C(=C/C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC 1 SMIT18651 TCMID_I_24555 itcm_i_5612 5613 isoamyl benzene SMIT18748 TCMID_I_24998 itcm_i_5613 5614 rutecarpine TCMID_I_25349 itcm_i_5614 5615 kadsulignan e 142674-80-4 44445503 CHEMBL400928 C[C@H]1[C@H](C2=CC3=C(C4=C2[C@]5(CO4)C(=CC(=O)C(=C5OC)OC)[C@@H]([C@@]1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=O)C(=C5OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 2 SMIT10391 TCMID_I_11997 MOL009231 itcm_i_5615 5616 polyspirostanol po3 102060347 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7[C@@H]([C@H]([C@H]([C@H](O7)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT17283 TCMID_I_17664 itcm_i_5616 5617 dimetbyl lithosper-mate b COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c4ccc(O)c5OC(c2ccc(O)c(O)c2)C(C(=O)O[C@@H](Cc3ccc(C)c(O)c3)C(=O)OC)c45 4 SMIT08606 MOL007103 itcm_i_5617 5618 sitosterol alpha1 474-40-8 9548595 CHEMBL3184315 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C 0 SMIT03763 MOL001323 itcm_i_5618 5619 uralstilbene 11783899 CC(=CCC1=C(C=C(C=C1OCC=C(C)C)O)CCC2=CC(=C(C=C2)O)O)C CC(=CCC1=C(C=C(C=C1OCC=C(C)C)O)CCC2=CC(=C(C=C2)O)O)C 2 SMIT18139 TCMID_I_22229 itcm_i_5619 5620 syrionylglycerol-beta-syringaresinol_qt CCOC(=O)[C@]1(O)CCC(=O)O1 0 SMIT06081 MOL004108|MOL012448 itcm_i_5620 5621 gancaonin v 134958-57-9 480817 CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C=C1O)O)O)O)C CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C=C1O)O)O)O)C 2 SMIT06721 MOL004874 itcm_i_5621 5622 2-n-pentadecyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 SMIT00862 cf_3629 TCMID_I_16821 MOL006579 itcm_i_5622 5623 5-hydroxymethyl furadehyde SMIT18746 TCMID_I_24988 itcm_i_5623 5624 myrrhanones b C/C(=C/CC/C(C)=C\CC[C@H]2[C@](C)(O)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C)CC/C=C(C)/C(=O)O 0 SMIT03510 MOL001029 itcm_i_5624 5625 jujubasaponin vi_qt 146445-94-5 C[C@](C)(O)C7CC6OC15CC4(CO1)C(CCC3C2(C)CCC(O)C(C)(C)[C@H]2CCC34C)[C@@H]5C6(C)O7 0 SMIT13693 MOL012984 itcm_i_5625 5626 (3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol 10550610 CHEMBL487767 [H][C@]3([C@H](C)CCCCC(C)C)CC[C@@]4([H])[C@]2([H])C[C@@H](O)/C1=C/[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]34C 0 SMIT14014 MOL013357 itcm_i_5626 5627 cynanchoside c2_qt O[C@@]12[C@]([C@H](OC(=O)/C=C(/C(C)C)\C)C[C@@H]3[C@]1(O)CC=C1[C@@]3(CC[C@@H](O)C1)C)([C@H](C(=O)C)CC2)C SMIT08412 MOL006871 itcm_i_5627 5628 8,9-methylene octadecanoate C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT10304 TCMID_I_27488 MOL009130 itcm_i_5628 5629 coq(sub 9) 303-97-9 5280473 CHEMBL2252965 CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 0 SMIT12516 MOL011645 itcm_i_5629 5630 trigofoenoside a 10440782 CHEMBL1159453 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4(C5CC[C@]6(C(C5CC=C4C3)CC7C6[C@@H](C(O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)CO)O)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2969 TCMID_I_21629 itcm_i_5630 5631 (+)-1hydroxypinoresinol-4'-obeta-d-glucopyranoside 21591950 CHEMBL479730 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT19262 TCMID_I_31266 itcm_i_5631 5632 cyclolinopeptides g SMIT19021 TCMID_I_26065 itcm_i_5632 5633 sanchinoside b1 131752158 C/C(=C\CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C 0 cf_4846 TCMID_I_19218 itcm_i_5633 5634 2,3,4,6-tetra-o-galloyl-d-glucopyranoside 52704-75-3 CO[C@@H]4O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[S@+](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]4OC(=O)c5cc(O)c(O)c(O)c5 4 SMIT08398 MOL006847 itcm_i_5634 5635 nonadec-10-enoic acid 67228-95-9 250154 CCCCCCCCC=CCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCC(=O)O 0 SMIT13127 MOL012366 itcm_i_5635 5636 lamiophlomioside a 165406-97-3 133561685 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 cf_2160 TCMID_I_12457 itcm_i_5636 5637 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 33228-65-8 10383888 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O 1 SMIT09274 MOL007925 itcm_i_5637 5638 isophytol 505-32-8 10453 CHEMBL453797 CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O 0 SMIT06379 TCMID_I_32453 MOL004458 itcm_i_5638 5639 (?-epicatechin SMIT15250 TCMID_I_6852 itcm_i_5639 5640 1,3,6-trihydroxy-2,5,7-trimethoxyxanthone O=C(/C=C/c1ccc(O)cc1)\C7=C(O)\[C@](O)(CC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)\C(O)=C([C@@H](/C5=C(O)/C4(O)C[C@@H]6OC(C/*=C(/C=C/c3ccc(O)cc3)\C(=C4/O)C5=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C7=O 2 SMIT08042 TCMID_I_29159 MOL006426 itcm_i_5640 5641 vicenin-2_qt CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O 0 SMIT08846 MOL007400 itcm_i_5641 5642 isatidine 15503-86-3 5281734 C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C 0 SMIT04575 TCMID_I_11186 MOL002310 itcm_i_5642 5643 triptotin l 12043522 C[C@H]1C(=O)N[C@H](C(=O)OC(CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)CCCC(C)(C)CCCCC(C)C)C CC1C(=O)NC(C(=O)OC(CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CCCC(C)(C)CCCCC(C)C)C 0 cf_7094 TCMID_I_27096 itcm_i_5643 5644 clematichinenoside ar2 C[C@H]%12O[C@@H](OC[C@H]6O[C@@H]7OC[C@@H]%11O[C@@H](O[C@H]%10CO[C@@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1OC8CC[C@@]2(C)[C@H](CC[C@@]5(C)[C@H]2C/C=C\4[C@@H]3CC(C)(CC[C@]3(C(=O)O)CC[C@@]45C)O[C@H]([C@@H]6O)[C@@H]7O)C8(C)C)[C@H]9O)[C@@H](O)[C@H]%10O)C(=O)[C@@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@@H]%12O 0 SMIT03283 TCMID_I_30496 MOL000753 itcm_i_5644 5645 octadec-9-ene 5557-31-3 5364599 CCCCCCCC/C=C/CCCCCCCC CCCCCCCCC=CCCCCCCCC 0 SMIT04238 MOL001890 itcm_i_5645 5646 ganoderic acid w 86377-49-3 131751368 CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C 0 SMIT12151 MOL011223 itcm_i_5646 5647 (-)-methyl 2-methylbutyrate 55449-44-0 644216 CC[C@@H](C)C(=O)OC CCC(C)C(=O)OC 0 SMIT14027 MOL013371 itcm_i_5647 5648 anomalin 4970-26-7 10251869 CHEMBL1610853 C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C 2 SMIT12601 TCMID_I_1347 MOL011732 itcm_i_5648 5649 ecliptasaponin b_qt CC4C/26C[C@@H](O)C1(C(=O)O)CCC(C)(C)CC1C2=C\CC5[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CCC456 0 SMIT05462 MOL003382 itcm_i_5649 5650 gibberellin glucoside i CC(C)CC(=O)O[C@H]2O/C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)\C3C[C@@H](O)[C@@H](CO)C23 0 SMIT07035 MOL005250 itcm_i_5650 5651 2-methyltridecane 1560-96-9 15269 CCCCCCCCCCCC(C)C CCCCCCCCCCCC(C)C 0 SMIT07061 MOL005278 itcm_i_5651 5652 stemonamine 41758-66-1 181709 CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC 0 SMIT10531 TCMID_I_20290 MOL009394 itcm_i_5652 5653 9-[[(2r)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 2880-49-1 458010 CHEMBL500034 CC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C 3 SMIT07502 MOL005793 itcm_i_5653 5655 kaempferol,3-glucoside_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT08677 MOL007195 itcm_i_5655 5656 methionine TCMID_I_13816 itcm_i_5656 5657 [(3s)-3,7-dimethylocta-1,6-dien-3-yl] propanoate 144-39-8 61098 CHEMBL3186660 CCC(=O)OC(C)(CCC=C(C)C)C=C CCC(=O)OC(C)(CCC=C(C)C)C=C 0 SMIT03976 MOL001584 itcm_i_5657 5658 salidroside TCMID_I_23020 MOL003341 itcm_i_5658 5659 macrophylloside b C=C[C@H]6[C@@H](O[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(=O)c2cccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O)[C@H](OC(C)=O)[C@@H]3OC(=O)c4ccc(O)c(O)c4)O/C=C\5C(=O)OCC[C@@]56O 2 SMIT03191 cf_4571 TCMID_I_13315 MOL000640 itcm_i_5659 5660 isoaloesin_qt C=C1C[C@]25C[C@H]1CC[C@H]2[C@@]34CC[C@H](O)[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT06857 MOL005038 itcm_i_5660 5661 α-linolenic acid TCMID_I_39591 itcm_i_5661 5662 isorhynchophylline 1811243 3037048 CHEMBL480521 CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT09770 TCMID_I_11676 MOL008486 itcm_i_5662 5663 esculentoside j_qt C=CC[C@]2([C@H](C)[C@@H](OC(C)=O)c1ccc(OC)c(OC)c1)/C=C(OC)\C(OC)=C/C2=O 1 SMIT05838 MOL003822 itcm_i_5663 5664 n-pentacosanoicacid 10468 CHEMBL4303190 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT17127 TCMID_I_16810 itcm_i_5664 5665 6,7-dodecanedione 13757-90-9 26257 CHEMBL1812856 CCCCCC(=O)C(=O)CCCCC CCCCCC(=O)C(=O)CCCCC 0 SMIT13086 MOL012315 itcm_i_5665 5666 guasol 32994 460 CHEMBL13766 COC1=CC=CC=C1O COC1=CC=CC=C1O 1 SMIT05129 MOL002983 itcm_i_5666 5667 stemonidine 66267-46-7 24721470 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@H]3N2CCC[C@@H]([C@@]34C[C@@H](C(=O)O4)C)OC CC1CC(OC1=O)C2CCC3N2CCCC(C34CC(C(=O)O4)C)OC 0 SMIT02181 TCMID_I_24557 itcm_i_5667 5668 p-toluic acid itcm_i_5668 5669 glutinol 545-24-4 9932254 CHEMBL452242 C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C 0 SMIT08764 TCMID_I_36876 MOL007299 itcm_i_5669 5670 (3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4r)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 83-48-7 5280794 CHEMBL400247 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT05475 MOL003397 itcm_i_5670 5671 (20s)-3Β-acetoxy-12Β,16Β,25-tetrahydroxydammar-23-ene C/C(C)=C/CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)[C@](C)(C)C2CC[C@]34C 0 SMIT03613 MOL001145 itcm_i_5671 5672 humulane-1,6-dien-3-ol 5353015 CC\1CC(/C=C(\CCCC(/C=C1)(C)C)/C)O CC1CC(C=C(CCCC(C=C1)(C)C)C)O 0 SMIT11817 TCMID_I_40975 MOL010835 itcm_i_5672 5673 23-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1->2)-o-[β-d-glucopyranosyl-(1->4)]-α-l-arabinopyranosyl)oxy]lup-20(29)-en-28-oic acid 28-o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C=C(C)[C@@H]%11CC[C@@]4%12C[C@@](C3O[C@@H](CO[C@@H]2O[C@@H](CO)C(O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]3O)(C4=O)[C@]%10(C)[C@H](CC[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]8CC[C@]9%10C)[C@@H]%11%12 0 cf_563 itcm_i_5673 5674 nonenoic acid 3760-11-0 97730 CCCCCCC=CC(=O)O CCCCCCC=CC(=O)O 0 SMIT06481 MOL004591 itcm_i_5674 5675 isoprenol 763-32-6 12988 CHEMBL3561140 CC(=C)CCO CC(=C)CCO 0 SMIT07527 MOL005823 itcm_i_5675 5676 8-methoxy-9-(2-methylbutyryloxy)thymol CC[C@@H](C)C(=O)OC[C@](C)(OC)c1ccc(C)cc1O 1 SMIT16518 cf_4409 TCMID_I_13998 itcm_i_5676 5677 8-epidiosbulbin e acetate 91095-48-6 134715250 CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@@H](C[C@]2([C@H]3[C@H]1[C@H]4C[C@@H](C3)OC4=O)C)C5=COC=C5 CC(=O)OC1CC2C(=O)OC(CC2(C3C1C4CC(C3)OC4=O)C)C5=COC=C5 1 SMIT10861 MOL009777 itcm_i_5677 5678 1-thujolie SMIT01966 TCMID_I_23982 itcm_i_5678 5679 azulol 489-84-9 3515 CHEMBL1408759 CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C 0 SMIT07955 MOL006312 itcm_i_5679 5680 beta-rotunol 24405-57-0 5321005 CC1=CC(=O)C[C@]2([C@@]1(C[C@@H](CC2)C(=C)C)O)C CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C 0 SMIT06023 TCMID_I_31925 MOL004038 itcm_i_5680 5681 silvan 534-22-5 10797 CHEMBL1445555 CC1=CC=CO1 CC1=CC=CO1 1 SMIT05658 MOL003613 itcm_i_5681 5682 [(3s,8s,9s,10r,13s,14s,17s)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate 13701588 CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)O 0 SMIT07376 MOL005650 itcm_i_5682 5683 picropolygamain 98819-09-1 10338061 CHEMBL478942 C1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6 C1C2COC(=O)C2C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6 2 SMIT03536 TCMID_I_17329 MOL001058 itcm_i_5683 5684 3Β-hydroxy-oleana-11,13(18)-dien-28-oic acid? 15226483 CHEMBL4093421 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O 0 SMIT04253 MOL001905 itcm_i_5684 5685 gamma-selinene 515-17-3 521334 CC(=C1CCC2(CCCC(=C)C2C1)C)C CC(=C1CCC2(CCCC(=C)C2C1)C)C 0 SMIT07098 TCMID_I_25306 MOL005322 itcm_i_5685 5686 scopeletin SMIT02345 TCMID_I_24916 itcm_i_5686 5687 valamine 78-81-9 6558 CC(C)CN CC(C)CN 0 SMIT10103 MOL008892 itcm_i_5687 5688 lupeol acetate 1617-68-1 92157 CHEMBL453802 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C 0 SMIT03104 TCMID_I_13093 MOL000530 itcm_i_5688 5689 clerodendronin b SMIT01749 TCMID_I_23437 itcm_i_5689 5690 norwogonin 929064 5281674 CHEMBL485250 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O 3 SMIT03100 TCMID_I_15806 MOL000525 itcm_i_5690 5691 (2r,4as,10ar)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3h-phenanthren-2-ol 11033408 CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@](C(=C)[C@@H]3CC2)(C)O)C 1 SMIT12753 MOL011912 itcm_i_5691 5692 1,2-epoxyfurano-10(15)-germacren-6-one C=C2Cc1occ(C)c1C(=O)C[C@@H](C)C[C@H]3OC23 1 SMIT03605 MOL001136 itcm_i_5692 5693 doradexanthin 4418-73-9 16061189 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C 0 SMIT15208 TCMID_I_6559 MOL005461 itcm_i_5693 5694 methyl3-o-a-d-glucopyranosylpolygalacate CO[C@@H]2c1ccc(O)cc1OCC2c3cccc(O)c3O 2 SMIT07724 MOL006045 itcm_i_5694 5695 neostemonine 164124-85-0 101675311 C[C@H]\1[C@@H]2[C@@H]3CCCN3CCC[C@H]2O/C1=C/4\C(=C(C(=O)O4)C)OC CC1C2C3CCCN3CCCC2OC1=C4C(=C(C(=O)O4)C)OC 0 SMIT10537 TCMID_I_26210 MOL009402 itcm_i_5695 5696 cis-3-heptenyl acetate 1576-78-9 21159742 CCC/C=C\CCOC(=O)C CCCC=CCCOC(=O)C 0 SMIT09492 MOL008171 itcm_i_5696 5697 4',5-dimethoxyquercetin CC(=O)O[C@H]2/C=C(C)\Cc1occ(C)c1C/C=C(C)\C2 1 SMIT06060 MOL004081 itcm_i_5697 5699 spiroxabovolide 41059-94-3 53755061 CC1CCCC2(O1)C(=C(C(=O)O2)C)C CC1CCCC2(O1)C(=C(C(=O)O2)C)C 0 SMIT13113 MOL012350 itcm_i_5699 5700 l-milchsaeure 79-33-4 107689 CHEMBL330546 C[C@@H](C(=O)O)O CC(C(=O)O)O 0 SMIT08946 MOL007532 itcm_i_5700 5701 n-butyl-allophanate SMIT18520 TCMID_I_24088 itcm_i_5701 5702 1-methyl-2-[(z)-5-undecenyl]-4(1h)-quinolone 182056-11-7 5319809 CHEMBL1643834 CCCCC/C=C\CCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCC=CCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16741 TCMID_I_14791 itcm_i_5702 5703 guggulsterone-m 643658 C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C)/OC CC(=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC 0 SMIT03515 MOL001036 itcm_i_5703 5704 l-phenylalanine TCMID_I_33374 itcm_i_5704 5705 trimethylnaphthalene 17057-91-9 28226 CC1=C2C(=CC(=CC2=CC=C1)C)C CC1=C2C(=CC(=CC2=CC=C1)C)C 2 SMIT12901 MOL012098 itcm_i_5705 5706 gun 73-40-5 135398634 CHEMBL219568 C1=NC2=C(N1)C(=O)NC(=N2)N C1=NC2=C(N1)C(=O)NC(=N2)N 2 SMIT04123 MOL001757 itcm_i_5706 5707 blestrin c 101636138 COC1=C2C(=CC(=C1)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)C=CC6=C2C=CC(=C6)O COC1=C2C(=CC(=C1)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)C=CC6=C2C=CC(=C6)O 6 SMIT07493 cf_420 TCMID_I_2513 MOL005781 itcm_i_5707 5708 7β-hydroxypimara-8,15-dien-14-one C=C[C@]1(C)CC/C2=C(C1=O)/[C@@H](O)C[C@@]3(C)C(C)(C)CCC[C@]23C 0 cf_4074 TCMID_I_10648 itcm_i_5708 5709 (e,e,e)-11-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2,4,10-undecatrienenamide 54794-74-0 6453083 CC(C)CNC(=O)/C=C/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CC=CCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT03999 MOL001614 itcm_i_5709 5710 oxymarmesinin 5'-o-β-d-glucopyranoside C[C@@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]4Cc3cc2ccc(=O)oc2cc3O4 2 cf_888 TCMID_I_16439 itcm_i_5710 5711 abrisaponin 1 CC(C)[C@@H]4CC[C@]3(C)[C@H](C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]23C)[C@@]4(C)CCC(=O)O 0 SMIT05713 TCMID_I_26095 MOL003678 itcm_i_5711 5712 leucorobinetinidin C=CC(C)(O)CC/C=C(C)/C(=O)OCC(CO)O[C@@H](OC(=O)C17CC[C@](C)(C)C[C@H]1/C6=C/CC5CC([C@@](C)(C)[C@H](CCCC)O[C@@H]4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OCC(O)[C@H](O)C3O)[C@@H](O)[C@@H](O)C4O)CC[C@@]5(C)[C@]6(C)C[C@H]7O)[C@H](O[C@H](OC(C)CO[C@@H](CO)OC[C@H]9OC8[C@H](O)[C@H](O)CO[C@H]8O[C@H]9C)[C@@H](O)[C@H](C)O)[C@@H](C)O.Oc1ccc3c(c1)OC(c2cc(O)c(O)c(O)c2)C(O)C3O 2 cf_6447 itcm_i_5712 5713 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin [H][C@@]3([C@@H](C)CC/C=C(C)/C)CC[C@]4(C)C2CC[C@]1([H])C(C)(C)[C@@H](O)CC[C@]1(C)C2CC[C@@]34C 0 SMIT06698 MOL004849 itcm_i_5713 5714 stearidonic acid 20290-75-9 5312508 CHEMBL484430 CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O CCC=CCC=CCC=CCC=CCCCCC(=O)O 0 SMIT11640 MOL010622 itcm_i_5714 5715 guaiane 489-80-5 9548703 C[C@H]1CC[C@H](C[C@@H]2[C@H]1CC[C@@H]2C)C(C)C CC1CCC(CC2C1CCC2C)C(C)C 0 SMIT03554 TCMID_I_33767 MOL001076 itcm_i_5715 5716 3beta-acetoxy-atractylon SMIT18898 TCMID_I_25538 itcm_i_5716 5718 neh 85404-16-6 CCN 0 SMIT10102 MOL008891 itcm_i_5718 5719 piperitenone 491-09-8 381152 CHEMBL54161 CC1=CC(=O)C(=C(C)C)CC1 CC1=CC(=O)C(=C(C)C)CC1 0 SMIT03983 TCMID_I_17438 MOL001593 itcm_i_5719 5720 dodeca-1,4-dien-3-one 26379-19-1 251600 CCCCCCCC=CC(=O)C=C CCCCCCCC=CC(=O)C=C 0 SMIT11875 MOL010909 itcm_i_5720 5721 helixin 104748-88-1 73296 CHEMBL447565 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 SMIT04310 MOL001980 itcm_i_5721 5722 vitexin-2-o-rhamnoside 64820-99-1 5282151 CHEMBL1685070 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O 3 SMIT10099 MOL008888 itcm_i_5722 5723 acerinol 19902-53-5 73347277 CHEMBL2375502 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CCC5=C([C@@]4([C@H]3O)C)CC[C@@H]6[C@@]7(C5)CC[C@@H](C6(C)C)O7)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC5=C(C4(C3O)C)CCC6C(C7CCC6(C5)O7)(C)C)C)O2)C(C)(C)O 0 SMIT12856 MOL012042 itcm_i_5723 5724 phytolaccine 6540685 C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O 1 SMIT02351 TCMID_I_24929 itcm_i_5724 5725 carboxy evodiamine SMIT01795 TCMID_I_23541 itcm_i_5725 5726 alpha-spinasteryl-?-d-glucoside SMIT19587 itcm_i_5726 5727 9-c-retinal 514-85-2 6436082 CHEMBL257381 CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C 0 SMIT03684 MOL001235 itcm_i_5727 5728 syringic acid 530-57-4 10742 CHEMBL1414 COC1=CC(=CC(=C1O)OC)C(=O)O COC1=CC(=CC(=C1O)OC)C(=O)O 1 SMIT02612 TCMID_I_20550 itcm_i_5728 5729 japonicine b 105239-72-3 C/C(C)=C\CCC3(C)/C=C\c2c(O)c(C/C1=C(O)/C(C)(C)/C(O)=C(C(=O)C(C)C)\C1=O)c(O)c(C(=O)C(C)C)c2O3 1 SMIT09224 MOL007867 itcm_i_5729 5730 lipase 82-76-8 1369 CHEMBL285527 C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O 3 SMIT01815 TCMID_I_23587 itcm_i_5730 5731 barbinervic acid 64199-78-6 194183 CHEMBL523209 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT11860 TCMID_I_26450 MOL010887 itcm_i_5731 5732 1-o-galloylpedunculagin 452242 C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 SMIT19195 TCMID_I_31000 MOL002291 itcm_i_5732 5734 dirhizomic acid 436-32-8 94870 CHEMBL367741 CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC 2 SMIT02860 MOL000213 itcm_i_5734 5735 quinicine 56-54-2 441074 CHEMBL1294 COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O 2 SMIT17408 TCMID_I_18407 MOL011072 itcm_i_5735 5736 aescigenin 17806-68-7 44144285 C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)CO)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC6C2(C(C1O6)O)CO)C)C)(C)CO)O)C)C 0 SMIT11865 TCMID_I_659 MOL010896 itcm_i_5736 5737 methyl 2Α,3Α,24-trihydroxyolean-12-en-28-oate SMIT16736 TCMID_I_14779 itcm_i_5737 5738 schisantherin a TCMID_I_25325 itcm_i_5738 5739 berberine chloride itcm_i_5739 5740 gypenoside lxvi 110282-45-6 [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(CO)CC[C@H](O)CC 0 SMIT10998 TCMID_I_25602 MOL009918 itcm_i_5740 5741 grosvenorine 156980-60-8 101568804 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O 3 SMIT11196 TCMID_I_26645 MOL010126 itcm_i_5741 5742 azeton 67-64-1 180 CHEMBL14253 CC(=O)C CC(=O)C 0 SMIT06392 MOL004472 itcm_i_5742 5743 cistanoside b_qt 93236-41-0 13880459 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 SMIT10087 MOL008873 itcm_i_5743 5744 (1r,4s,6r)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one 10704868 CC(=CCCC(=C)[C@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C)C 0 SMIT11087 MOL010008 itcm_i_5744 5745 7-methyltridecane 26730-14-3 33588 CCCCCCC(C)CCCCCC CCCCCCC(C)CCCCCC 0 SMIT06507 MOL004618 itcm_i_5745 5746 thyroxin itcm_i_5746 5747 apigenin 7-o-beta-d-glucopyranoside 578-74-5 5280704 CHEMBL487017 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT08244 TCMID_I_26646 MOL006669 itcm_i_5747 5748 asaronic acid 490-64-2 10276 COC1=CC(=C(C=C1C(=O)O)OC)OC COC1=CC(=C(C=C1C(=O)O)OC)OC 1 SMIT05612 MOL003558 itcm_i_5748 5749 cis-ocimene, 8-oxo- 5369951 CC(=CC/C=C(\C=C)/C=O)C CC(=CCC=C(C=C)C=O)C 0 SMIT12491 MOL011618 itcm_i_5749 5750 6-phenylundecane 4537-14-8 20660 CCCCCC(CCCCC)C1=CC=CC=C1 CCCCCC(CCCCC)C1=CC=CC=C1 1 SMIT12303 TCMID_I_17125 MOL011385 itcm_i_5750 5751 boschniakine 18070-40-1 442507 C[C@@H]1CCC2=C1C=NC=C2C=O CC1CCC2=C1C=NC=C2C=O 1 SMIT10193 TCMID_I_2565 MOL008996 itcm_i_5751 5752 (2z)-2-[(e)-3-cyano-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enylidene]butanedioic acid 28876-11-1 5281124 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O C(C1C(C(C(C(O1)OC(=C(CC(=O)O)C=CC(=O)O)C#N)O)O)O)O 0 SMIT10312 MOL009139 itcm_i_5752 5753 mogrol 88930-15-8 14525327 CHEMBL1829226 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C 0 SMIT11138 MOL010067 itcm_i_5753 5754 agrimoniin 82203-01-8 16129621 CHEMBL524674 C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT07835 TCMID_I_759 MOL006178 itcm_i_5754 5755 Α-amyrenone 638-96-0 12306155 CHEMBL518475 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C 0 SMIT03693 MOL001244 itcm_i_5755 5756 guenkanin SMIT01941 TCMID_I_23918 itcm_i_5756 5757 6-o-p-hydroxybenzoylajugol 14396661 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O)O 1 SMIT05758 MOL003728 itcm_i_5757 5758 hydroxy-genkwanin SMIT02116 TCMID_I_24395 itcm_i_5758 5759 przewaquinone b 76829-01-1 622085 CHEMBL4070130 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO 3 SMIT08578 TCMID_I_17998 MOL007068 itcm_i_5759 5760 sterculinine i 12112940 CCCCOC(=O)CC(C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21 CCCCOC(=O)CC(C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21 2 cf_4386 TCMID_I_20313 itcm_i_5760 5761 ebeiedine 5316983 CHEMBL4128408 C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C 0 SMIT11245 TCMID_I_41161 MOL010177 itcm_i_5761 5762 o-coumaric acid-beta-d-glucoside 9840292 CHEMBL3978496 C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT19145 TCMID_I_30819 itcm_i_5762 5763 gypenoside xli 90129-59-2 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1CCC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11024 TCMID_I_9149 MOL009944 itcm_i_5763 5764 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(e)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-2-yl]methyl]-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1h-pyrrol-3-yl]propanoic acid 93891-87-3 5280352 CHEMBL501680 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C 2 SMIT10055 MOL008835 itcm_i_5764 5765 licuraside 29913-71-1 14282455 CHEMBL1940910 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)(CO)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C=C3)C(=O)C=CC4=CC=C(C=C4)O)O)CO)O)O)O)(CO)O 2 SMIT06783 TCMID_I_27613 MOL004952 itcm_i_5765 5766 2'-o-feruloylaloesin 5316115 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O 3 cf_3933 itcm_i_5766 5767 davallioside b 131831-19-1 O=C5CCC(c4c(O)cc(O)c3CC(OC1OC(CO)C(O)C(O)C1O)C(c2ccc(O)c(O)c2)Oc34)N5 2 SMIT10261 MOL009079 itcm_i_5767 5768 (+)-selina-3,11-dian-9-al 10867821 CC1=CCC[C@]2([C@H]1C[C@@H](C[C@@H]2O)C(=C)C)C 0 SMIT19469 TCMID_I_31930 itcm_i_5768 5769 sauvissimoside r1 C/C=C/2CN(C)[C@@H]3C/C1=C(/C=C(O)\CC1)\N(OC)C(O)[C@H]4C[C@@H]2[C@H]3CO4 0 SMIT07574 MOL005880 itcm_i_5769 5770 verbascose 546-62-3 441434 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O 0 SMIT03364 TCMID_I_22380 MOL000848 itcm_i_5770 5771 trehalose (Α:Β) 10871590 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O 0 SMIT17967 TCMID_I_21489 itcm_i_5771 5772 caryophyllenol 472-97-9 61125 CHEMBL1374805 CC1(CC2C1CCC3(CCCC2(C3)O)C)C CC1(CC2C1CCC3(CCCC2(C3)O)C)C 0 SMIT13911 MOL013229 itcm_i_5772 5773 nn-dimethyldecanamide 14433-76-2 26690 CHEMBL3184590 CCCCCCCCCC(=O)N(C)C CCCCCCCCCC(=O)N(C)C 0 SMIT07143 MOL005370 itcm_i_5773 5774 (24s)-belta-methyl cholestanol 119394 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT18885 TCMID_I_25507 MOL005428 itcm_i_5774 5775 7-methoxy-4-methylcoumarin 2555-28-4 390807 CHEMBL12636 CC1=CC(=O)OC2=C1C=CC(=C2)OC CC1=CC(=O)OC2=C1C=CC(=C2)OC 2 SMIT05634 MOL003585 itcm_i_5775 5776 cyclofenchene 488-97-1 79022 CC1(C2CC3C1C3(C2)C)C CC1(C2CC3C1C3(C2)C)C 0 SMIT05024 TCMID_I_28886 MOL002853|MOL003611 itcm_i_5776 5777 glespinoside a C=CC(C)(O)CC/C=C(C)/C(=O)OCC%13O[C@@H](OC89C[C@]6(C)/C(=C\CC5[C@@]4(C)CC[C@H](O[C@@H]3OC(CO[C@@H]1OC[C@H](O)[C@@H](O)C1O[C@@H]2OCC(O)[C@@H](O)[C@H]2O)[C@@H](O)C(O)C3O)[C@@](C)(C)C4CC[C@]56C)[C@@H]7C[C@](C)(C)CC[C@]7(C8=O)[C@@H]9O)C(O[C@@H]%12OC(C)[C@H](O[C@@H]%11OC[C@@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@@H](O)C%10O)C%11O)[C@H](O)C%12O)[C@H](O)[C@@H]%13O.C=CC(C)(O)CC/C=C(C)/C(=O)OCC%12O[C@@H](OC(=O)[C@]18CC[C@](C)(C)CC1/C7=C/CC6[C@@]5(C)CC[C@H](OC4OC(COC2OC[C@H](O)[C@@H](C)[C@@H]2O[C@@H]3OCC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)[C@H](OC%10OC(C)C(O[C@@H]9OCC(O)[C@@H](O)[C@H]9O)[C@H](O)[C@@H]%10O[C@@H]%11CC(CO)[C@H](O)C(O)[C@H]%11O)[C@H](O)C%12O 0 cf_6445 itcm_i_5777 5778 clemontanoside b_qt [H][C@@]36C[C@@]2([H])/C(C)=C\[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@]2(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@@]5(C(=O)OC)OC[C@@]34[C@@]5(C)[C@@H](OC(=O)CC(C)C)C(=O)O6 0 SMIT09150 MOL007775 itcm_i_5778 5779 saikosaponin e 64340-44-9 21637632 CHEMBL3613720 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT06570 TCMID_I_19134 MOL004703 itcm_i_5779 5780 (-)-medicocarpin COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O 2 SMIT06762 MOL004924 itcm_i_5780 5781 cynotoxin 66-28-4 6185 CHEMBL111743 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O 0 SMIT05910 MOL003908 itcm_i_5781 5782 3-isopropylidene-5-methylhexa-1,4-diene C=C1CC/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O 0 SMIT05973 MOL003980 itcm_i_5782 5783 ethyl pivaloylacetate 17094-34-7 86950 CCOC(=O)CC(=O)C(C)(C)C CCOC(=O)CC(=O)C(C)(C)C 0 SMIT02748 MOL000070 itcm_i_5783 5784 ginsenosidera0 SMIT15568 TCMID_I_8418 itcm_i_5784 5785 asterbatanoside k C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11502 MOL010451 itcm_i_5785 5786 4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid 6980-44-5 5460209 C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O 0 SMIT03787 MOL001349 itcm_i_5786 5787 palmatine chloride TCMID_I_40644 itcm_i_5787 5788 centellasaponin d 101103168 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)CO)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O 0 SMIT14618 TCMID_I_3397 itcm_i_5788 5789 isopropylβ-d-glucopyranoside SMIT16066 TCMID_I_11618 itcm_i_5789 5790 ardisianoside h 16109782 CHEMBL374043 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1(CCC23C(C1)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3=O)C 0 SMIT11989 TCMID_I_26134 MOL011032 itcm_i_5790 5791 3'-o-acetylloganicacid SMIT14151 TCMID_I_454 itcm_i_5791 5792 6'-o-Β-d-glucopyranosylgentiopicroside 10896590 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 0 SMIT15617 TCMID_I_8635 itcm_i_5792 5793 ?-stigmast-Β-ol SMIT18647 TCMID_I_24542 itcm_i_5793 5794 (3s)-3-methylhexane 6131-24-4 638046 CCC[C@@H](C)CC CCCC(C)CC 0 SMIT09017 MOL007615 itcm_i_5794 5795 torachrysone 22649-04-3 5321977 CHEMBL2204398 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC 2 SMIT04367 TCMID_I_21436 MOL002055 itcm_i_5795 5796 tetracontane 4181-95-7 20149 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT09525 TCMID_I_32828 MOL008208 itcm_i_5796 5797 (s)-4-nonanolide 63357-97-1 441574 CCCCC[C@H]1CCC(=O)O1 CCCCCC1CCC(=O)O1 0 SMIT09448 MOL008120 itcm_i_5797 5798 glyasperin e c2ccc(Nc1ccccn1)cc2 2 SMIT06659 TCMID_I_8799 MOL004809 itcm_i_5798 5799 (e)-icos-3-ene 74685-33-9 5365051 CCCCCCCCCCCCCCCC/C=C/CC CCCCCCCCCCCCCCCCC=CCC 0 SMIT08940 MOL007525 itcm_i_5799 5800 matricin 29041-35-8 92265 CHEMBL497441 C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C CC1C2C(CC(=C3C=CC(C3C2OC1=O)(C)O)C)OC(=O)C 0 cf_5092 TCMID_I_13598 itcm_i_5800 5801 kaempferol 7-alpha-l-arabinoside 44258918 C1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O 3 SMIT10251 MOL009068 itcm_i_5801 5802 clementanoside a, b SMIT18440 TCMID_I_23797 itcm_i_5802 5803 3-o-Β-d-glucopyranosyl platycodigenin 102185205 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C 0 SMIT15631 TCMID_I_8710 itcm_i_5803 5804 o-methylacutifolin 5319501 CC(=C)C(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)OC CC(=C)C(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)OC 2 cf_3066 TCMID_I_14114 itcm_i_5804 5805 dl-glucuronic acid 1700908 65041 CHEMBL1235649 C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O C(=O)C(C(C(C(C(=O)O)O)O)O)O 0 SMIT02998 MOL000384 itcm_i_5805 5806 2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone 10359384 CHEMBL484633 COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT08885 MOL007447 itcm_i_5806 5807 4,5-dihydroxy-9,10-dioxo-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid 3087148 C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)O)O 2 SMIT04622 MOL002367 itcm_i_5807 5808 julibroside j14 C=C[C@@](C)(CC/C=C(C)/C(=O)O[C@@H]%13[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(C)/C(O)O[C@H]%12C[C@]%11(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]2CO[C@@H](C)[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4OC)[C@H](O)C[C@]%10(C)/C(=C\C[C@@H]9C8CC[C@H](O[C@@H]7O[C@H](COC5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)[C@H](O)[C@H]%13O)O[C@@H]%14C[C@H](C)[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2743 TCMID_I_11926 itcm_i_5808 5809 serotonin hydrochloride itcm_i_5809 5810 1-sulfinylpropane 32157-29-2 441491 CCC=S=O CCC=S=O 0 SMIT10332 MOL009165 itcm_i_5810 5811 s(-)-secobarbital 20224-45-7 30019 CHEMBL2144731 CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC=C CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C 0 SMIT11630 MOL010609 itcm_i_5811 5812 daucosterin_qt 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02769 MOL000092 itcm_i_5812 5813 ethyl rosmarinate 99353-00-1 44437692 CHEMBL241613 CCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O CCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O 2 SMIT12997 TCMID_I_33067 MOL012205 itcm_i_5813 5814 centauroside 82474-97-3 6440698 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C(=C/CC2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)/C=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=COC(C(C1CC=C(C=O)C2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C=C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05244 TCMID_I_29988 MOL003110 itcm_i_5814 5815 kanshone d C[C@@H]3C[C@@H](O)/C=C\2C(=O)[C@H]1O[C@H]1[C@@H](C(C)(C)O)[C@]23C 0 SMIT16165 cf_2470 TCMID_I_12131 itcm_i_5815 5816 kushenol f 10455036 CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT08203 cf_3601 TCMID_I_12355 MOL006617 itcm_i_5816 5818 fluorocurine 6879-92-1 6441304 C/C=C\1/C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)CO)C CC=C1C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)CO)C 1 cf_4060 TCMID_I_7840 itcm_i_5818 5819 nivalenol 23282-20-4 5284433 CHEMBL509655 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO 0 SMIT06897 TCMID_I_15624 MOL005088 itcm_i_5819 5820 lupeone 1617-70-5 92158 CHEMBL486393 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C 0 SMIT03557 MOL001079 itcm_i_5820 5821 2,6-dimethoxy-4-[(2s,3s)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol 11703153 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C(=C3)OC)O)OC 2 SMIT10401 MOL009241 itcm_i_5821 5822 20(s)-ginsenosiderh1 123134432 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C 0 SMIT15577 TCMID_I_8434 itcm_i_5822 5823 lucidenolactone 1028449-53-7 78384956 CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)C CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)C 0 SMIT12209 TCMID_I_27693 MOL011286 itcm_i_5823 5824 datumetelin CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CCC5[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12375 TCMID_I_4663 MOL011490 itcm_i_5824 5825 amaroid SMIT18786 TCMID_I_25148 itcm_i_5825 5826 cucurbitoside e 11283569 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)O)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O 2 SMIT14815 TCMID_I_4333 itcm_i_5826 5827 mogroside Ⅳe_qt [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11211 MOL010141 itcm_i_5827 5828 quereetin SMIT01983 TCMID_I_24025 itcm_i_5828 5829 ()-neomenthol 2216-52-6 439263 CHEMBL1907991 C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT04629 MOL002374 itcm_i_5829 5830 i-butyl isothiocyanate 591-82-2 68960 CHEMBL3593941 CC(C)CN=C=S CC(C)CN=C=S 0 SMIT13733 MOL013027 itcm_i_5830 5831 methyl isovalerate 556-24-1 11160 CC(C)CC(=O)OC CC(C)CC(=O)OC 0 SMIT12646 MOL011794 itcm_i_5831 5832 [(1s)-2-[(1s,2r,4s,4ar,5r,8r,8ar)-4-acetoxy-4a-(acetoxymethyl)-1,2-dimethyl-8-[(2s)-2-methylbutanoyl]oxy-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-oxo-2h-furan-3-yl)ethyl] (e)-2-methylbut-2-enoate 122616-88-0 6442822 CC[C@H](C)C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C(=CC)C)COC(=O)C 0 SMIT09141 MOL007764 itcm_i_5832 5833 alisol,b,23-acetate 26575-95-1 14036811 CHEMBL4535717 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O 0 SMIT03351 TCMID_I_30197 MOL000832 itcm_i_5833 5834 saussureal C=C1C(=O)O[C@H]2[C@H]1CC[C@@]3(C)CC[C@](C)(C=O)[C@H]23 0 SMIT17612 cf_4286 TCMID_I_19405 itcm_i_5834 5835 isocitricacid d SMIT16012 TCMID_I_11332 itcm_i_5835 5836 (3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone 11438306 CHEMBL191426 C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O 2 SMIT08489 MOL006957 itcm_i_5836 5837 sanjoinine g2 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)[C@H](Oc2ccc(C=O)cc2)C(C)C)C(N)=O 2 SMIT17572 cf_5171 TCMID_I_19279 itcm_i_5837 5838 viscumneoside iii+b11772 118985-27-6 195287 COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O 2 SMIT19544 TCMID_I_32213 MOL000341 itcm_i_5838 5839 capsanthin 465-42-9 5281228 CHEMBL1519371 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C 0 SMIT13125 TCMID_I_3142 MOL012362 itcm_i_5839 5840 1-[(2s)-1-methyl-2-piperidyl]acetone 18747-42-7 86786 CC(=O)CC1CCCCN1C CC(=O)CC1CCCCN1C 0 SMIT04384 MOL002075 itcm_i_5840 5841 25(r,s)spirost-5-en-3beta-ol-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylylpyranylosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranose C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11444 MOL010391 itcm_i_5841 5842 alpha-methylfurfural 620-02-0 12097 CHEMBL2230304 CC1=CC=C(O1)C=O CC1=CC=C(O1)C=O 1 SMIT19364 TCMID_I_31623 itcm_i_5842 5843 28-norolean-17-en-3-ol CC(CC1)(C)CC2=C1CC[C@@]3(C)[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C 0 SMIT13210 MOL012461 itcm_i_5843 5844 trans-beta-santalol 37172-32-0 6450269 C/C(=C\CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO CC(=CCCC1(C2CCC(C2)C1=C)C)CO 0 SMIT08935 TCMID_I_26569 MOL007520 itcm_i_5844 5845 trans-2-oleic acid 27251-59-8 5282750 CHEMBL4292703 CCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCC=CC(=O)O 0 SMIT13547 MOL012819 itcm_i_5845 5846 2-methylnaphthalene 91-57-6 7055 CHEMBL195895 CC1=CC2=CC=CC=C2C=C1 CC1=CC2=CC=CC=C2C=C1 2 SMIT07235 TCMID_I_24989 MOL005483 itcm_i_5846 5848 22,23-dimethylene ganodermic acid s O=C(O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)C(=C)C(=C)/C=C(\C)/C(=O)O)OC(=O)C)C)C)C)C SMIT12070 MOL011135 itcm_i_5848 5849 (4r,8r,9r)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3h-pyrano[6,5-h]chromen-2-one 85081-22-7 21676383 CHEMBL251633 C1[C@H]([C@H](OC2=C1C3=C([C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O 3 SMIT13323 MOL012579 itcm_i_5849 5850 zinc01615307 518-29-6 92122 CHEMBL97543 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 SMIT04314 MOL001985 itcm_i_5850 5851 phthalic acid, butyl isohexyl ester 6423865 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C 1 SMIT13621 MOL012896 itcm_i_5851 5853 oleanolic acid 508-02-1 10494 CHEMBL168 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C 0 SMIT02578 TCMID_I_16040 MOL001447 itcm_i_5853 5854 beta-dirchroine SMIT02072 TCMID_I_24282 itcm_i_5854 5855 amomumoside_qt 7140312 C[C@@]12C[C@H]([C@@H](C1(C)C)C[C@H]2O)O 0 SMIT08953 MOL007540 itcm_i_5855 5856 gypenoside xv_qt 88480-44-8 CC/C=C\C=C/1\C=C(C(C)=O)/C(=[U])OC1 0 SMIT08312 MOL006744 itcm_i_5856 5857 schizonepetoside d 46173962 CC1CCC(C(=O)C1)C(=C)COC2C(C(C(C(O2)CO)O)O)O CC1CCC(C(=O)C1)C(=C)COC2C(C(C(C(O2)CO)O)O)O 0 SMIT12699 cf_3417 TCMID_I_19491 MOL011852 itcm_i_5857 5858 dbh 303-38-8 19 CHEMBL1432 C1=CC(=C(C(=C1)O)O)C(=O)O C1=CC(=C(C(=C1)O)O)C(=O)O 1 SMIT13521 MOL012790 itcm_i_5858 5859 trans-9-trans-12-linoleic acid 5280644 CHEMBL4303722 CCCCCC/C=C/C=C\CCCCCCCC(=O)O 0 SMIT19311 TCMID_I_31449 itcm_i_5859 5860 miltionone ? 5319835 CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O)O 1 SMIT08616 MOL007119 itcm_i_5860 5861 4-methylcholest-7-enol 66727514 CC1CCC[C@]2(C1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)CO)C)C CC1CCCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)CO)C)C 0 SMIT18884 TCMID_I_25505 itcm_i_5861 5862 4-hydroxybenzylcyanide 14191-95-8 26548 C1=CC(=CC=C1CC#N)O C1=CC(=CC=C1CC#N)O 1 SMIT12270 MOL011351 itcm_i_5862 5863 eriodictyol 7-glucuronide 133360-47-1 124258 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT10249 MOL009066 itcm_i_5863 5864 ligustilide dimer CCC/C=C\3OC(=O)/C4=C/C[C@@]1(OC(=O)/C\2=C1/CC/C=C2)[C@H](CCC)[C@@H]34 0 SMIT16299 cf_1926 TCMID_I_12820 itcm_i_5864 5865 evolitrin 523-66-0 196980 CHEMBL401536 COC1=CC2=C(C=C1)C(=C3C=COC3=N2)OC COC1=CC2=C(C=C1)C(=C3C=COC3=N2)OC 3 SMIT09502 MOL008183 itcm_i_5865 5866 3-ethynylphenol 10401-11-3 139144 C#CC1=CC(=CC=C1)O C#CC1=CC(=CC=C1)O 1 SMIT10643 MOL009523 itcm_i_5866 5867 2,6-dimethoxy-4-(2-hydroxyethyl)phenol 1-o-beta-d-glucopyranoside_qt 14151162 COC1=CC(=CC(=C1O)OC)CCO 1 SMIT08343 MOL006777 itcm_i_5867 5868 safflower yellow a 124928695 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C([C@](C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@H]3O[C@@H]([C@H]([C@@H]5O)O)CO)O)O 1 SMIT17525 TCMID_I_19096 itcm_i_5868 5869 ginsenoside-r0 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT19214 TCMID_I_31038 itcm_i_5869 5870 gypenoside ii 85889-22-1 OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)COC9OC(C)C(O)C(O)C9O)C(O)C(O)C1O 0 SMIT10970 TCMID_I_9124 MOL009890 itcm_i_5870 5871 zizyphine a 51059-42-8 6324833 CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C CCC(C)C(C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=C(O2)C=C4)OC)NC(=O)C(C(C)CC)N(C)C 1 SMIT13659 TCMID_I_22998 MOL012944 itcm_i_5871 5872 bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl- 62338-43-6 590286 CC1=CC2CCC1(C(=C2C)C)C CC1=CC2CCC1(C(=C2C)C)C 0 SMIT12588 MOL011719 itcm_i_5872 5873 apigenin-6-c-α-l-arabinopyranosyl-8-c-β-l-arabinopyranoside O=c4cc(c1ccc(O)cc1)oc5c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 cf_6231 TCMID_I_1480 itcm_i_5873 5874 catapol 2415-24-9 24721256 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT00272 TCMID_I_23687 MOL007663 itcm_i_5874 5875 25α-spirosta-3,5-diene C[C@@H]1CCC6(OC1)O[C@H]5C[C@H]4[C@H]3C/C=C\2/C=C\CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]5[C@@H]6C 0 cf_2965 TCMID_I_20191 itcm_i_5875 5876 isoscopoletin 776-86-3 69894 CHEMBL390320 COC1=C(C=C2C=CC(=O)OC2=C1)O COC1=C(C=C2C=CC(=O)OC2=C1)O 2 SMIT02960 TCMID_I_11699 MOL000339 itcm_i_5876 5877 gypenoside viii 52705-93-8 11679800 CHEMBL473659 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT11015 TCMID_I_9128 MOL009935 itcm_i_5877 5878 (e)-5-methyloct-5-en-1-ol C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11963 MOL011004 itcm_i_5878 5879 vitamin l1 118-92-3 227 CHEMBL14173 C1=CC=C(C(=C1)C(=O)O)N C1=CC=C(C(=C1)C(=O)O)N 1 SMIT04582 MOL002317 itcm_i_5879 5880 3,8-dimethylundecane 17301-30-3 86540 CCCC(C)CCCCC(C)CC CCCC(C)CCCCC(C)CC 0 SMIT10640 MOL009520 itcm_i_5880 5881 hypotuberostemonine SMIT02420 TCMID_I_25115 itcm_i_5881 5882 2,6-ditertbutyl-4methyl phenol 31404 CHEMBL146 CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C 1 SMIT18974 TCMID_I_25815 itcm_i_5882 5883 vina-ginsenoside r1_qt 156980-41-5 CC(O)OCC6O[C@H](OC4CC3(C)C(CC(O)[C@H]2[C@H](C1(C)CCC([C@@](C)(C)O)O1)CCC23C)C5(C)CCC(O)C(C)(C)[C@H]45)C(O)C(O)C6O 0 SMIT13585 MOL012859 itcm_i_5883 5884 cynapanoside b 176141 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(C(=O)O8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(C(=O)O8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O 0 SMIT07352 MOL005626 itcm_i_5884 5885 25-o-acetylcimigenol-3-o-beta-d-galactoyranoside_qt CC(=O)O[C@](C)(C)C1OC27O[C@@H]1CC(C)[C@H]2C6(C)CCC35CC34CCC(O)C(C)(C)[C@H]4CCC5C6(C)C7O 0 SMIT12826 MOL012009 itcm_i_5885 5886 sinapine bisulfate 131750864 C[N+](C)(C)CCOC(=O)/C=C\C1=CC(=C(C(=C1)OC)O)OC C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC 1 SMIT17718 TCMID_I_19902 itcm_i_5886 5888 vaccaroside 13919536 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT18145 TCMID_I_22287 itcm_i_5888 5889 az ii CCC[C@]8(C)[C@@H]([C@@]4(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)C4)C/C=C\7[C@@H]6CC(C)(C)C[C@@H](OC5CC(=O)/C(O)=C(C)\O5)[C@]6(C)CC[C@]78C 0 cf_1383 TCMID_I_2058 itcm_i_5889 5890 orientalol b CC(C)/C2=C/[C@@H]1[C@H](CC[C@]1(C)O)[C@](O)(CO)CC2 0 SMIT17010 cf_6073 TCMID_I_16180 itcm_i_5890 5891 ganolucidic acid d 102607-22-7 122201289 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12182 TCMID_I_27700 MOL011255 itcm_i_5891 5892 (s)-2-hydroxystearate 21145041 CCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])O CCCCCCCCCCCCCCCCC(C(=O)[O-])O 0 SMIT07759 MOL006083 itcm_i_5892 5893 gypenoside lviii 105214-49-1 C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT10989 TCMID_I_9162 MOL009909 itcm_i_5893 5894 6-o-methyldeacetylasperulosidicacid methylester SMIT16582 TCMID_I_14275 itcm_i_5894 5895 d-gulonic acid 20246-53-1 152304 C([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O C(C(C(C(C(C(=O)O)O)O)O)O)O 0 SMIT11649 MOL010634 itcm_i_5895 5896 hederagenin mathyl ester 11752118 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)CO)O 0 SMIT15706 TCMID_I_9266 itcm_i_5896 5897 1,5,6-trimethoxyphenanthrene-2,7-diol 108909-02-0 11983285 CHEMBL3634642 COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O 3 SMIT11231 MOL010161 itcm_i_5897 5898 ucar ac 109-59-1 7996 CHEMBL3187409 CC(C)OCCO CC(C)OCCO 0 SMIT07232 MOL005480 itcm_i_5898 5899 mukurozisaponin g 87733-79-7 [H][C@@]8(O[C@@H]7[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C\3[C@]2([H])CC(C)(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@]6(C)CO)[C@@H]7O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O 0 SMIT11409 TCMID_I_15026 MOL010353 itcm_i_5899 5900 methyl commate d C[C@H]5CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@]1(C)C[C@@H](C)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]4[C@@H]5C 0 SMIT03551 MOL001073 itcm_i_5900 5901 strictosamide 23141-25-5 10345799 CHEMBL4438424 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 2 SMIT09750 TCMID_I_20374 MOL008461|MOL013218 itcm_i_5901 5902 (3r,4ar,6as,6bs,8as,11r,12ar,14bs)-4,4,6a,6b,8a,11,14b-heptamethyl-11-methylol-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol 147658-98-8 10003399 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO 0 SMIT13132 MOL012372 itcm_i_5902 5903 niga-chigoside f1 C[C@@H]6CC[C@]5(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]4(C)/C(=C\C[C@H]3[C@@]2(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@H]2CC[C@]34C)[C@@H]5[C@]6(C)O 0 SMIT08337 MOL006770 itcm_i_5903 5904 alpha-selinene 473-13-2 10856614 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CCCC2(C1CC(CC2)C(=C)C)C 0 SMIT04416 TCMID_I_25307 MOL002112 itcm_i_5904 5905 alpha-stigmastenol-beta-d-glucoside 101689889 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT18364 TCMID_I_23440 itcm_i_5905 5906 (e)-ch3sch=chsch3 19698-38-5 5370886 CS/C=C/SC CSC=CSC 0 SMIT09005 MOL007602 itcm_i_5906 5907 pinguisone 22489-40-3 442388 C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C 1 SMIT11254 TCMID_I_17372 MOL010189 itcm_i_5907 5908 macranthoidin a 140360-29-8 14564503 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT03276 TCMID_I_13291 MOL000745 itcm_i_5908 5909 6beta,7beta-epoxy-8-epi-splendoside_qt COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10652 MOL009533 itcm_i_5909 5910 limonin 1180-71-8 179651 CHEMBL517449 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C 1 cf_1043 TCMID_I_12841 MOL003959 itcm_i_5910 5911 (-)-oblongine COc1cc(O)cc(O)c1C(=O)/C=C/c2c(O)cccc2O 2 SMIT08004 TCMID_I_30510 MOL006365 itcm_i_5911 5912 7,3',5'-trihydroxy-5-methoxyflavanonol O=C3c1c(O)cc(O)cc1OC(c2cc(O)cc(O)c2)C3O.[H2O].O=C3c1c([OC])cc(O)cc1OC(c2cc(O)cc(O)c2)C3O cf_6426 itcm_i_5912 5913 4-cyclopentene-1,3-dione 930-60-9 70258 CHEMBL224231 C1C(=O)C=CC1=O C1C(=O)C=CC1=O 0 SMIT11167 MOL010096 itcm_i_5913 5914 sapogenin st-1 O[C@@H]1C([C@@H]2[C@@]([C@H]3[C@]([C@@]4(C(=CC3)[C@H]3[C@@](CC4)([C@H](O)CC(C3)(C)C)CO)C)(CC2)C)(CC1)C)(C)C SMIT18834 TCMID_I_25337 MOL010364 itcm_i_5914 5915 pyridoxine TCMID_I_18247 itcm_i_5915 5916 (7r,8s)-3-methoxy-3',7-epoxy-8,4'-oxyneoligna-4,9,9'-triol-9'-o-α-l-rhamnopyranoside COc4cc([C@H]3Oc2cc(CCCOC1OC(C)C(O)C(O)C1O)ccc2O[C@H]3CO)ccc4O 2 cf_6912 itcm_i_5916 5917 chlorogenic 327-97-9 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT08021 MOL006387 itcm_i_5917 5918 denudalide 1189105-39-2 102025309 CC(=CCC/C(=C/CC1=CC(=CC2=C1OC(=O)C2)O)/C)C CC(=CCCC(=CCC1=CC(=CC2=C1OC(=O)C2)O)C)C 1 SMIT12922 TCMID_I_28731 MOL012122 itcm_i_5918 5919 suimiyain a C=C3C(=O)[C@@]24[C@H](O)C[C@@H]1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)[C@@H]2[C@H](O)C[C@@H]3[C@H]4O 0 cf_2090 TCMID_I_20450 itcm_i_5919 5920 perlolyrine 29700-20-7 160179 CHEMBL501991 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO 4 SMIT04441 TCMID_I_16955 MOL002140 itcm_i_5920 5921 1-(2-hydrazino-4-methyl-5-pyrimidinyl)ethanone 93584-03-3 341594 CC1=NC(=NC=C1C(=O)C)NN CC1=NC(=NC=C1C(=O)C)NN 1 SMIT10738 MOL009638 itcm_i_5921 5922 stemoamide C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10558 MOL009427 itcm_i_5922 5923 benzofuranylpropenoic acid derivative 523-50-2 10658 CHEMBL53569 C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 3 SMIT01939 TCMID_I_23912 itcm_i_5923 5924 gypenoside xxxiii 90058-53-0 C/C(C)=C\CCC(O)(CO)C1CCC2(C)C1CCC5C2(C)CCC4C(C)(C)C(OC3OC(CO)C(O)C(O)C3OCOC(CO)C(O)C(O)C(C)O)CCC45C=O 0 SMIT11057 TCMID_I_31053 MOL009978 itcm_i_5924 5925 9-o-methylcoumestrol 1690-62-6 5319565 COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O 4 SMIT05105 MOL002957 itcm_i_5925 5926 isonarthogenin-3-o-α-l-rhamnopyranosyl-(1->2)-o-[α-l-rhamnopyranosyl-(1->4)]-β-d-glucopyranoside C[C@@H]9O[C@@H](O[C@H]8[C@H](O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O[C@H]7CC[C@@]2(C)/C(=C\C[C@H]3[C@H]2CC[C@@]6(C)[C@H]3C[C@H]5O[C@]4(CC[C@H](CO)CO4)[C@@H](C)[C@H]56)C7)O[C@@H]8CO)[C@H](O)[C@H](O)[C@H]9O 0 cf_4215 itcm_i_5926 5927 ammidin 482-44-0 10212 CHEMBL453805 CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C 3 SMIT04278 MOL001941 itcm_i_5927 5928 trans-phenylitaconicacid 5653-88-3 820629 CHEMBL1741747 C1=CC=C(C=C1)/C=C(\CC(=O)O)/C(=O)O 1 SMIT17186 TCMID_I_17112 itcm_i_5928 5929 nuezhenidic acid 183238-67-7 133561674 COC(=O)C1=COC(C(C1CC(=O)O)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O COC(=O)C1=COC(C(C1CC(=O)O)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O 0 cf_4379 itcm_i_5929 5930 periplocoside o_qt O=C(OC[C@H](O)CO)C1/C=C(O)\C(O)C(O)C1 0 SMIT07410 MOL005686 itcm_i_5930 5931 p-methoxydihydrocinnamicacid 95750 CHEMBL1738950 COC1=CC=C(C=C1)CCC(=O)O 1 SMIT16496 TCMID_I_13899 itcm_i_5931 5932 beta -cyclogeraniol diglycoside C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT08697 MOL007220 itcm_i_5932 5933 fernenone 6090-29-5 12305184 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(=O)C5(C)C)C)C)C)C 0 SMIT07459 MOL005746 itcm_i_5933 5934 icariside f2 115009-57-9 14079045 CHEMBL3326712 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O 1 SMIT15935 TCMID_I_10951 itcm_i_5934 5935 celosin d1_qt CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT08289 MOL006720 itcm_i_5935 5936 lucidone c 102607-23-8 14109415 CC(=O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O CC(=O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O 0 SMIT16363 cf_3891 TCMID_I_13044 MOL011289 itcm_i_5936 5937 (2r)-4-methoxy-2,5-dimethylfuran-3-one 4077-47-8 61325 CC1C(=O)C(=C(O1)C)OC CC1C(=O)C(=C(O1)C)OC 0 SMIT11357 MOL010298 itcm_i_5937 5938 evocarpine 15266-38-3 5317303 CCCC/C=C\CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT05968 TCMID_I_7662 MOL003974 itcm_i_5938 5939 3-(2-hydroxy-4-methoxy-phenyl)acrylic acid 16202-50-9 12840862 COC1=CC(=C(C=C1)/C=C/C(=O)O)O COC1=CC(=C(C=C1)C=CC(=O)O)O 1 SMIT12893 MOL012087 itcm_i_5939 5940 kuraridine 34981-25-4 9954815 CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C 2 SMIT08199 TCMID_I_28940 MOL006609 itcm_i_5940 5941 [(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate 21668661 CHEMBL464481 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C)OC(=O)C 0 SMIT12759 MOL011919 itcm_i_5941 5942 cimiside c 158059-07-5 CC(=O)OC(C8CC(C)C7C5(C)CCC14CC13CCC(O[C@H]2OCC(O)C(O)C2O)C(C)(C)[C@H]3CC[C@H]4[C@]5(C)C(O[C@@H]6OC(CO)C(O)C(O)C6O)[C@]7(O)O8)C(C)(C)O 0 SMIT12838 MOL012024 itcm_i_5942 5943 normuscone TCMID_I_15769 itcm_i_5943 5944 6-alpha-hydroxyadoxoside C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10649 MOL009530 itcm_i_5944 5945 valencene TCMID_I_22295 itcm_i_5945 5946 soyasaponin iii CC7(C)C[C@@H](O)[C@]6(C)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@](C)(CO)[C@@H]3CCC45C)[C@]6(C)C7 0 cf_3097 TCMID_I_20112 itcm_i_5946 5947 2-hydroxy-7-methoxy-1,8-dimethyl-5-ethenyl-9,10-dihydrophenanthrene COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09268 MOL007918 itcm_i_5947 5948 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 522-12-3 5280459 CHEMBL82242 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT11241 MOL010172 itcm_i_5948 5949 shegansu c COc5ccc(/C=C/C(=O)Oc3ccc(/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)cc3OC(=O)/C=C/c4ccc(O)c(OC)c4)cc5OC 3 SMIT17691 cf_4989 TCMID_I_19784 itcm_i_5949 5950 12-deoxywithastramonolide 60124-17-6 44576309 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO 0 SMIT12356 MOL011470 itcm_i_5950 5951 buergerinin a CC3(C)OC/C2=C/[C@@H]1OCC[C@@H]1[C@@H]2CO3 0 SMIT14510 cf_5677 TCMID_I_2702 itcm_i_5951 5952 n-triacontanol 593-50-0 68972 CHEMBL1079147 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT03469 TCMID_I_21525 MOL000983 itcm_i_5952 5953 glutinoside 103744-80-5 21637654 C1[C@@H]2[C@@H]3[C@@H](O[C@H]1OCC3([C@@H]([C@H]2O)Cl)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C2C3C(OC1OCC3(C(C2O)Cl)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05733 TCMID_I_8789 MOL003703 itcm_i_5953 5954 arachidonate 506-32-1 444899 CHEMBL15594 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O 0 SMIT07096 MOL005320 itcm_i_5954 5955 paeonianin a 101253969 C1C([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H]([C@@H]([C@H](O[C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OC9C(C(C(OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O 9 SMIT17074 cf_510 TCMID_I_16509 itcm_i_5955 5956 chrysin-7-o-glucuronide 35775-49-6 14135335 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O 3 SMIT13764 TCMID_I_43239 MOL013066 itcm_i_5956 5957 lupiwighteone 104691-86-3 5317480 CHEMBL3616491 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C 3 SMIT05695 TCMID_I_13100 MOL003656 itcm_i_5957 5958 6-hydroxy-11,12-dimethoxy-2,2-dimethyl-1,8-dioxo-2,3,4,8-tetrahydro-1h-isochromeno[3,4-h]isoquinolin-2-ium CO[C@@]1(C)/C=C/C/C(C)=C\CC/C(C)=C/C[C@H](C(C)C)CC1 0 SMIT06316 MOL004388 itcm_i_5958 5959 tricosanoic acid 2433-96-7 17085 CHEMBL1173462 CCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT04319 TCMID_I_30188 MOL001993 itcm_i_5959 5960 4-acetyl-2-methyoxy-5-methyltriacontane CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C[C@@H](C)OC)C(=O)C)C SMIT00873 TCMID_I_464 MOL004118 itcm_i_5960 5961 olean-13(18)-ene 3399-27-7 13857720 C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C 0 SMIT07302 MOL005560 itcm_i_5961 5962 isobauerenly acetate 181096 C[C@@H]1CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2[C@H]1C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)OC(=O)C)C)C)C 0 SMIT02689 TCMID_I_11244 itcm_i_5962 5963 chinova acid 465-74-7 120678 CHEMBL4463264 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O 0 SMIT07456 MOL005742 itcm_i_5963 5964 feruloy ampeaterol C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09451 MOL008123 itcm_i_5964 5965 methyl 3-octyl-epoxyethyloctanoate COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT10819 MOL009732 itcm_i_5965 5966 stemoninoamide 12116764 CHEMBL482672 CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2O[C@]14C=C(C(=O)O4)C CCC1C2C3CCC(=O)N3CCCC2OC14C=C(C(=O)O4)C 0 SMIT10564 TCMID_I_26200 MOL009434 itcm_i_5966 5967 toosendanin 58812-37-6 9851101 CHEMBL503044 CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O 1 SMIT04359 TCMID_I_21432 MOL002044 itcm_i_5967 5968 pulchinenoside c_qt C=C(C)C4CCC5(C(=O)O)CCC1[C@@H](CC[C@H]2[C@@]1(C)CC[C@@H]3[C@](C)(CC)[C@H](O)CC[C@@]23C)[C@@H]45 0 SMIT04302 MOL001971 itcm_i_5968 5969 octatrienal 17609-31-3 5283331 CHEMBL557962 C/C=C/C=C/C=C/C=O CC=CC=CC=CC=O 0 SMIT11616 MOL010595 itcm_i_5969 5970 1-bromo-2-methoxynaphthalene 3401-47-6 72860 COC1=C(C2=CC=CC=C2C=C1)Br COC1=C(C2=CC=CC=C2C=C1)Br 2 SMIT06102 MOL004132 itcm_i_5970 5971 zinc05225089 4674-50-4 1268142 CHEMBL446299 C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 0 SMIT04606 MOL002349 itcm_i_5971 5972 palmidin b 17062-56-5 5320385 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=CC=C3O 4 SMIT04531 cf_1613 TCMID_I_16546 MOL002252 itcm_i_5972 5973 fouquierone 101109524 CC(=C)C(CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)O)O 0 SMIT15415 TCMID_I_7930 itcm_i_5973 5974 obtusifolin 477-85-0 3083575 CHEMBL448400 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT08072 TCMID_I_15891 MOL006460 itcm_i_5974 5975 suspenolic acid 10774324 CC(=O)OC1CCC(=CC(=O)O)CC1 CC(=O)OC1CCC(=CC(=O)O)CC1 0 SMIT01039 TCMID_I_20481 MOL003312 itcm_i_5975 5976 fag 53185-12-9 72259 CHEMBL108084 C1CN[C@@H]([C@H]([C@@H]1O)O)CO C1CNC(C(C1O)O)CO 0 SMIT06596 MOL004736 itcm_i_5976 5977 angelol j 171370-54-0 10087472 CCO[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O CCOC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O 2 SMIT14303 cf_2111 TCMID_I_1199 itcm_i_5977 5978 corydalmine 30413-84-4 161665 CHEMBL448891 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC 2 SMIT06158 TCMID_I_4104 MOL004196 itcm_i_5978 5979 gypenoside lxviii 109145-69-9 [H][C@@]8(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]7[C@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]5(C)[C@]2([H])C[C@@H](O)[C@]6([H])[C@@]([H])([C@](C)(C/C=C/C(C)(C)O)O[C@@H]4O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]56C)C7(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT10999 TCMID_I_9170 MOL009919 itcm_i_5979 5980 (2e,4e,8e)-9-(1,3-benzodioxol-5-yl)-n-isobutylnona-2,4,8-trienamide 94079-67-1 11012859 CHEMBL255152 CC(C)CNC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT05036 MOL002866 itcm_i_5980 5981 kaempferol-3-o-Β-d-galactopyranoside 12358430 CHEMBL4099305 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT10883 MOL009799 itcm_i_5981 5982 periplocoside j_qt O=C(O)c4cc(O)c3C(=O)c1c(O)cccc1[C@](O)([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c4 2 SMIT07403 MOL005679 itcm_i_5982 5983 pulsatillicacid 10672073 CHEMBL3338835 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C(=O)O 0 SMIT17373 TCMID_I_18177 itcm_i_5983 5984 flavonoid TCMID_I_33244 itcm_i_5984 5985 meso-hannokinol 25763835 CHEMBL1824579 C1=CC(=CC=C1CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)O)O C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O 2 SMIT02773 TCMID_I_26934 MOL000102 itcm_i_5985 5986 ginsenoside-rh3_qt 105558-26-7 20839223 CC(=CC/C=C(/C)\[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C 0 SMIT07120 MOL005346 itcm_i_5986 5987 4-formyl-2,6-xylenol 2233-18-3 75222 CC1=CC(=CC(=C1O)C)C=O CC1=CC(=CC(=C1O)C)C=O 1 SMIT09340 MOL008002 itcm_i_5987 5988 soy lecithin SMIT18676 TCMID_I_24698 itcm_i_5988 5989 (2r,3r)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran 41744-39-2 6441048 CHEMBL571195 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC 2 SMIT02949 MOL000325 itcm_i_5989 5990 z-4,9-diene-2,3,7-trithiadeca-7-oxide 5316672 CSS/C=C\CS(=O)CC=C 0 cf_1718 TCMID_I_5485 itcm_i_5990 5991 thymine TCMID_I_27383 itcm_i_5991 5992 26-o-Β-d-glucopyranosylnuatigenin-3-o-Α-l-rhamnopyranosyl(1?)-o-[Β-d-glucopyranosyl(1?)]-Β-d-glucopyranoside_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10600 MOL009475 itcm_i_5992 5993 ecliptasaponin d_qt 206756-04-9 102004874 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT05464 MOL003384 itcm_i_5993 5994 sanggenol n 426211-26-9 42608051 CC(=CCC1=CC(=C(C2=C1OC(C=C2)(C)C)O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C CC(=CCC1=CC(=C(C2=C1OC(C=C2)(C)C)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C 2 SMIT13478 TCMID_I_27076 MOL012747 itcm_i_5994 5995 luteolin 7-o-glycoside 5373/11/5 5280637 CHEMBL233929 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT10429 MOL009269 itcm_i_5995 5996 3β-[(o-α-l-rhamnopyranosyl-(1->6)-o-β-d-glucopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C[C@@H]%15O[C@@H](OC[C@@H]%14O[C@@H](O[C@H]%13[C@H](O)[C@H](O)[C@H](O[C@@H]%12CO[C@@H](O[C@H]%11[C@@H](O)[C@H](C)O[C@@H](O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]%10CC[C@@]8(C)[C@@H](CC[C@@]29C[C@]2/7CC[C@@]6(C(=O)O[C@@H]5O[C@@H](CO[C@@H]4O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]5O)CCC(C)(C)C[C@H]6C7=C\CC89)C%10(C)C)[C@@H]%11O)[C@@H](O)[C@@H]%12O)O[C@H]%13CO)[C@@H](O)[C@@H](O)[C@@H]%14O)[C@H](O)[C@@H](O)[C@H]%15O 0 cf_5313 itcm_i_5996 5997 platycoside l 11556931 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)C(=O)O)C 0 SMIT17264 TCMID_I_17531 itcm_i_5997 5998 (2r,3r,5r,7r,10s)-atractyloside g 2-o-Β-d-glucopyranoside 10929916 C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H]([C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT14424 TCMID_I_1980 itcm_i_5998 5999 3β-hydroxy-cis-dehydrocrotonin C=C[C@@H]1CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CC(=O)OC 0 cf_289 TCMID_I_9970 itcm_i_5999 6000 (+)-leucocyanidin 480-17-1 155206 CHEMBL126393 C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O 2 SMIT08693 MOL007214 itcm_i_6000 6001 daturameteline m C1=CC[C@]2([C@@](C1=O)([C@@H]1[C@@H](C[C@@H]2O)[C@@H]2[C@]([C@@H](C1)O)([C@H](CC2)[C@H]1[C@@H]2OC(=O)[C@@H]([C@@](C2)(OC1)C)CO)C)C)O SMIT12367 MOL011482 itcm_i_6001 6002 machilin d 110269-53-9 16397289 CHEMBL1437438 C/C=C/C1=CC(=C(C=C1)OC(C)[C@H](C2=CC(=C(C=C2)O)OC)O)OC CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)O)OC 2 SMIT16387 TCMID_I_13285 MOL009244 itcm_i_6002 6003 acteoside TCMID_I_23064 MOL003333 itcm_i_6003 6004 macrostemonoside b C[C@H](CC[C@@]8(O)O[C@@H](C[C@H]7[C@H]6CC[C@H]5C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@@H]6CCC7(C)C)C[C@@H]8C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT16401 cf_5646 TCMID_I_13320 itcm_i_6004 6005 2,21-dimethyldocosane 77536-31-3 537323 CC(C)CCCCCCCCCCCCCCCCCCC(C)C CC(C)CCCCCCCCCCCCCCCCCCC(C)C 0 SMIT10724 MOL009623 itcm_i_6005 6006 deoxyartemisinin 72826-63-2 12814879 CHEMBL331309 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(O4)C)C CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C 0 SMIT08865 MOL007426 itcm_i_6006 6007 ecliptasaponin a 78285-90-2 476537 CHEMBL3343916 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT15222 TCMID_I_6704 MOL003400 itcm_i_6007 6008 ligusinenoside c CO.CO.COc4cc([C@H](O)C(CO)Oc3ccc(/C=C/CO[C@H]2CCC(O)C(CO[C@H]1OC(CO)C(O)C1O)O2)cc3OC)ccc4O 2 SMIT12633 MOL011781 itcm_i_6008 6009 64911-68-8 64911-68-8 182459 C[C@]12C[C@@H]([C@H](C1(C)C)C[C@H]2O)O CC1(C2CC(C1(CC2O)C)O)C 0 SMIT11488 MOL010437 itcm_i_6009 6010 pea 64-04-0 1001 CHEMBL610 C1=CC=C(C=C1)CCN C1=CC=C(C=C1)CCN 1 SMIT04850 MOL002645 itcm_i_6010 6011 soyasaponin a3_qt 78693-93-3 157241 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC([C@@H]([C@@H]2O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C 0 SMIT10831 MOL009745 itcm_i_6011 6012 polyporusterone d 141360-91-0 44575601 CHEMBL479518 C[C@@H](C[C@H](C(=C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)C(C)C CC(C)C(C)CC(C(=C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O 0 SMIT17277 TCMID_I_17654 MOL000819 itcm_i_6012 6013 glabrene 60008-03-9 480774 CHEMBL462722 CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C 2 SMIT06752 TCMID_I_8489 MOL004911 itcm_i_6013 6014 oil garlic 592-88-1 11617 CHEMBL170458 C=CCSCC=C C=CCSCC=C 0 SMIT09664 MOL008358 itcm_i_6014 6015 angelic acid 565-63-9 643915 CHEMBL55941 C/C=C(/C)\C(=O)O CC=C(C)C(=O)O 0 SMIT06635 TCMID_I_30604 MOL004779 itcm_i_6015 6016 2,4-octadecadienoic acid 121250-47-3 5312457 CCCCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCCCCC=CC=CC(=O)O 0 SMIT13654 MOL012937 itcm_i_6016 6017 chikusetsusaponin ia 59252-86-7 13386145 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C 0 SMIT13574 MOL012846 itcm_i_6017 6018 przewalskin d 101375853 CC(C)C1=C(C(=C2C=C3C=CCC([C@@H]3CCC2=C1)(C)C)O)O CC(C)C1=C(C(=C2C=C3C=CCC(C3CCC2=C1)(C)C)O)O 1 SMIT08576 TCMID_I_17996 MOL007066 itcm_i_6018 6019 dehydrodiconiferyl alcohol 4,gamma'-di-o-beta-d-glucopyanoside C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT10217 TCMID_I_25950 MOL009028 itcm_i_6019 6020 8-hydroxy-1,2,6-trimethoxy-xanthone 20882-69-3 5378284 CHEMBL26323 COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC 3 SMIT09301 MOL007960 itcm_i_6020 6021 zinginerol SMIT18693 TCMID_I_24773 itcm_i_6021 6022 (l)-alpha-terpineol 10482-56-1 443162 CHEMBL447597 CC1=CC[C@H](CC1)C(C)(C)O CC1=CCC(CC1)C(C)(C)O 0 SMIT02787 MOL000118 itcm_i_6022 6023 3-methyl-3-butenone 814-78-8 13143 CC(=C)C(=O)C CC(=C)C(=O)C 0 SMIT16541 TCMID_I_14170 itcm_i_6023 6024 protoveratrine a 143-57-7 8931 CHEMBL2105769 CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O 0 SMIT05496 TCMID_I_17981 MOL003423 itcm_i_6024 6025 astin e CC[C@H]3NC(=O)C[C@H](c1ccccc1)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C/C=C(Cl)\N2C3=O 1 SMIT14404 cf_6251 TCMID_I_1933 MOL010457 itcm_i_6025 6026 (3r)-undec-1-en-3-ol 35329-42-1 3015762 CCCCCCCCC(C=C)O CCCCCCCCC(C=C)O 0 SMIT11099 MOL010020 itcm_i_6026 6027 indole-3-acetonitrile-6-o-beta-d-glucopyranoside 5318434 CHEMBL2063294 C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2CC#N 2 SMIT04178 MOL001824 itcm_i_6027 6028 9-methyl lithospermate b COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c4ccc(O)c5OC(c2ccc(O)c(O)c2)C(C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)c45 4 SMIT08567 MOL007055 itcm_i_6028 6029 cistanoside a 93236-42-1 COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)ccc1O 2 SMIT05726 TCMID_I_3751 MOL003695|MOL008856 itcm_i_6029 6030 ambrettolid 123-69-3 5365703 CHEMBL3727440 C1CCCCOC(=O)CCCCC/C=C\CCC1 C1CCCCOC(=O)CCCCCC=CCCC1 0 SMIT13194 TCMID_I_25633 MOL012443 itcm_i_6030 6031 isobutyl benzoate 120-50-3 61048 CHEMBL2260714 CC(C)COC(=O)C1=CC=CC=C1 CC(C)COC(=O)C1=CC=CC=C1 1 SMIT04749 TCMID_I_24655 MOL002530 itcm_i_6031 6032 neosappanone a 101353537 CO[C@H]1[C@]2(CC3=CC(=C(C=C3[C@@]14C=C(C(=O)C=C4OC2)[C@@H]5[C@]6(CC7=CC(=C(C=C7[C@@]58C=CC(=O)C=C8OC6)O)O)O)O)O)O COC1C2(CC3=CC(=C(C=C3C14C=C(C(=O)C=C4OC2)C5C6(CC7=CC(=C(C=C7C58C=CC(=O)C=C8OC6)O)O)O)O)O)O 2 cf_5144 TCMID_I_15448 itcm_i_6032 6033 potassium quisqualate SMIT17297 TCMID_I_17732 itcm_i_6033 6034 beta-cubebene 13744-15-5 93081 C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C CC1CCC(C2C13C2C(=C)CC3)C(C)C 0 SMIT02905 TCMID_I_27861 MOL000266 itcm_i_6034 6035 diphenhydramine hydrochloride 147-24-0 8980 itcm_i_6035 6036 achyranthoside d 168009-91-4 85112371 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT13240 MOL012491 itcm_i_6036 6037 (3s)-3-butyl-3h-isobenzofuran-1-one 6066-49-5 61361 CHEMBL248594 CCCCC1C2=CC=CC=C2C(=O)O1 CCCCC1C2=CC=CC=C2C(=O)O1 1 SMIT09595 MOL008285 itcm_i_6037 6038 triptolide a 333793 CHEMBL4296866 CC(C)[C@@]12[C@@H](O1)[C@@]3(CC[C@@H]4[C@@](C3=CC2=O)(CCC[C@@]4(C)C(=O)OC)C)O 0 SMIT02139 TCMID_I_24442 itcm_i_6038 6039 forsythinol 487-39-8 3083590 CHEMBL2260010 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2 SMIT05412 MOL003322 itcm_i_6039 6040 lindestreno-lide 12311272 CC1=C2C[C@H]3C(=C)CC=C[C@@]3(C[C@@H]2OC1=O)C 0 SMIT18610 TCMID_I_24421 itcm_i_6040 6041 ga95 78259-50-4 312804 CC12CC=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O CC12CC=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O 0 SMIT03800 TCMID_I_26375 MOL001362 itcm_i_6041 6042 chrysin-5-methylether 33554-47-1 5490127 CHEMBL181896 COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)O 3 SMIT13034 MOL012251 itcm_i_6042 6043 leoheteronin e 11359573 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C 0 SMIT16268 TCMID_I_12626 itcm_i_6043 6044 10-epiatractyloside a 11015789 C[C@@]1([C@@H]2C[C@@H](CC[C@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT15248 TCMID_I_6832 itcm_i_6044 6045 lipohypaconitine SMIT01488 TCMID_I_12893 itcm_i_6045 6046 diphyllin 22055-22-7 100492 CHEMBL221190 COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC 3 SMIT04070 TCMID_I_6489 MOL001699 itcm_i_6046 6047 pelargonidin 3,5-di-o-glycoside 17334-58-6 167642 C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-] C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-] 3 SMIT13511 TCMID_I_26408 MOL012780 itcm_i_6047 6048 inophyllum e 17312-31-1 5254 CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C 3 SMIT05860 TCMID_I_11076 MOL003847 itcm_i_6048 6049 phytolaccagenin 1802-12-6 21594228 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05824 TCMID_I_17253 MOL003806 itcm_i_6049 6050 gancaonin c 124596-87-8 6450959 C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)/CO CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CO 3 SMIT06705 TCMID_I_8135 MOL004858 itcm_i_6050 6051 (e)-3-(3,5-dimethoxy-4-hydroxy-benzylidene)-2-indolinone COc3cc(OC)cc(C(O)=c1c(=O)[nH]c2ccccc12)c3 2 SMIT04169 MOL001814 itcm_i_6051 6052 2-(1'-hydroxy-2'-oxopropyl)-5-methylphenol CC(=O)[C@H](O)c1ccc(C)cc1O 1 SMIT15896 cf_4401 TCMID_I_10580 itcm_i_6052 6053 delta-cadinol 19435-97-3 3084311 CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT19119 TCMID_I_30705 MOL012582 itcm_i_6053 6054 scropolioside a 116064-68-7 6449923 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)OC)OC(=O)C CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=C(C=C6)OC)OC(=O)C 1 SMIT09048 MOL007656 itcm_i_6054 6055 hosenkol a 88206-84-2 21729342 C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)CO1 0 SMIT15786 TCMID_I_9650 itcm_i_6055 6056 yinyanghuo c 149182-47-8 5315395 CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C 3 SMIT06312 TCMID_I_22894 MOL004384 itcm_i_6056 6057 isoduartin 101153-40-6 10065329 CHEMBL510553 COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC 2 SMIT05131 TCMID_I_11401 MOL002985 itcm_i_6057 6058 sesibiricin 26481-11-8 12315487 CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C 2 SMIT13802 MOL013105 itcm_i_6058 6060 7-oxositosteryl-Β-o-glucopyranoside 101615132 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT17055 TCMID_I_16411 itcm_i_6060 6061 11-phenoxyundecanoic acid 7170-44-7 81597 C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O 1 SMIT10777 MOL009687 itcm_i_6061 6062 peraksine 15527-80-7 78146432 CC1C2COC(C3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O CC1C2COC(C3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O 2 SMIT10309 TCMID_I_16896 MOL009136 itcm_i_6062 6063 persicogenin-3'glucoside 164863-05-2 COc4cc(O)c3C(=O)CC(c2ccc(OC)c(O[C@@H]1OC(CO)C(O)C(O)C1O)c2)Oc3c4 2 SMIT14069 MOL013419 itcm_i_6063 6064 64130-69-4 64130-69-4 C[C@@H]1CC[C@@H](\C=C(/C)C(O)=O)C2=C(C)CC[C@H]12 0 SMIT11555 MOL010519 itcm_i_6064 6065 scillaren a_qt 124-99-2 441870 CHEMBL1697772 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O 1 SMIT12026 MOL011074 itcm_i_6065 6066 achyranthoside e trimethyl ester_qt COC(=O)COC(O[C@H]6C(O)C(O[C@H]5CCC1(C)C(CCC4(C)[C@H]1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)OC(C(=O)OC)C6O)C(=O)OC 0 SMIT13249 MOL012500 itcm_i_6066 6067 1,3,6-trihydroxy-2-methyl-9,10-anthra-quinone-3-o-(6'-o-acetyl)-beta-d-glucoside 195713 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O 2 SMIT19519 TCMID_I_32129 itcm_i_6067 6068 prosapogenin cp5 25028689 CC1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 SMIT17334 TCMID_I_17931 itcm_i_6068 6069 cyanogenetic glycoside SMIT18360 TCMID_I_23419 itcm_i_6069 6070 glyceryl linolenate 18465-99-1 5367328 CHEMBL255922 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O 0 SMIT01240 TCMID_I_8813 MOL010929 itcm_i_6070 6071 alpha-trehalose itcm_i_6071 6072 markogenin-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@@H](O)C[C@@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@@]2([C@@H]1C[C@H]1[C@@H]2[C@@H]([C@@]2(O1)OC[C@H](CC2)C)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O SMIT19328 TCMID_I_31498 MOL004500 itcm_i_6072 6073 15-epileoheteronone d 101774201 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]13CC[C@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C 0 SMIT15260 TCMID_I_6943 itcm_i_6073 6074 ergosta-7,22-dien-3Β,5Α,6Β-triol CC(C)[C@H](C)/C=C/C(C)[C@H]3CC[C@H]4C2CC(O)C1(O)CC(O)CCC1(C)[C@H]2CCCC34C 0 SMIT13542 MOL012812 itcm_i_6074 6075 scoparone TCMID_I_19525 MOL001999 itcm_i_6075 6076 tamarixone 119708-40-6 195317 C[C@H]1[C@@H](C(=C)C[C@]2([C@H]1C3CC[C@H]4[C@]([C@@H]3CC2)(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)CO)C CC1C(C(=C)CC2(C1C3CCC4C(C3CC2)(CCC5C4(CCC(=O)C5(C)C)C)C)CO)C 0 SMIT12897 TCMID_I_20647 MOL012092 itcm_i_6076 6077 benzoyl oxokadsurane 49770141 C[C@H]1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OC)OC CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC 2 SMIT11600 MOL010573 itcm_i_6077 6078 isoeugenitol 479-06-1 5318562 CHEMBL1371435 CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O 2 SMIT01461 TCMID_I_11417 itcm_i_6078 6079 ganoderic aldehyde a 14484704 CHEMBL490377 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12157 MOL011229 itcm_i_6079 6080 stigmastadienone 20817-72-5 6442194 CHEMBL3138641 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C 0 SMIT11333 MOL010274 itcm_i_6080 6081 shionoside c_qt 18369-96-5 247769 CCC(C)(C#C)N CCC(C)(C#C)N 0 SMIT11526 MOL010479 itcm_i_6081 6082 brn 3094585 19431-84-6 167812 C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O 0 SMIT03403 MOL000901 itcm_i_6082 6083 gypenoside lix 105214-50-4 C/C(=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC6(C)C3C(O)CC5C4(C)CC(O)C(O)C(C)(C)C4CCC56C)CO 0 SMIT10983 TCMID_I_9163 MOL009903 itcm_i_6083 6084 2-hydroxy-3-hydroxymethyl anthraquinone 68243-30-1 44445519 CHEMBL251490 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O 2 SMIT15854 TCMID_I_10192 itcm_i_6084 6085 zyklohexen 110-83-8 8079 CHEMBL16396 C1CCC=CC1 C1CCC=CC1 0 SMIT07650 MOL005967 itcm_i_6085 6086 retusin 1245-15-4 5352005 CHEMBL77966 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC 3 SMIT07602 TCMID_I_26955 MOL005910 itcm_i_6086 6087 pipecolic acid 535-75-1 849 CHEMBL308408 C1CCNC(C1)C(=O)O C1CCNC(C1)C(=O)O 0 SMIT02580 TCMID_I_17411 itcm_i_6087 6088 oplodiol 13902-62-0 12313756 CHEMBL465432 CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C CC(C)C1=CCC2(C(CCC(C2C1)(C)O)O)C 0 SMIT03238 TCMID_I_26999 MOL000693 itcm_i_6088 6089 (3r)-7-hydroxy-3-isopropenyl-tetralin-5-carbaldehyde 64185-18-8 14681764 CC(=C)[C@@H]1CCC2=C(C1)C(=CC(=C2)O)C=O CC(=C)C1CCC2=C(C1)C(=CC(=C2)O)C=O 1 SMIT11550 MOL010513 itcm_i_6089 6090 ethyl senecioate 638-10-8 12516 CCOC(=O)C=C(C)C CCOC(=O)C=C(C)C 0 SMIT09106 MOL007727 itcm_i_6090 6091 clr 80356-14-5 5997 CHEMBL112570 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT03442 MOL000953 itcm_i_6091 6092 cyperotundone 12308614 CC1CCC2CC3=C(C(=O)CC13C2(C)C)C CC1CCC2CC3=C(C(=O)CC13C2(C)C)C 0 SMIT06027 TCMID_I_29537 MOL004043 itcm_i_6092 6093 (+)-syringaresinol 21453-69-0 443023 CHEMBL361362 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT03005 TCMID_I_39371 MOL000396 itcm_i_6093 6094 alisol c 30489-27-1 46173914 CC(C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O 0 SMIT03368 cf_6058 TCMID_I_895 MOL000854 itcm_i_6094 6095 9,10-dimethoxy-pterocarpane-3-o-Β-d-gluco-side SMIT15149 TCMID_I_6290 itcm_i_6095 6096 ethyl lithospermate 122021-74-3 6438135 C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] 4 SMIT08608 TCMID_I_7456 MOL007106 itcm_i_6096 6097 mogroside Ⅳa [H][C@@]26C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])Cc5c4CN3C[C@H](C)CC[C@@]3([H])[C@H](C)c4ccc56 1 SMIT11214 MOL010144 itcm_i_6097 6098 hyodeoxycholic acid 83-49-8 5283820 itcm_i_6098 6100 2,3,5,4'-tetrahydroxystilbene-2-o-Β-d-glucoside SMIT17916 TCMID_I_21141 itcm_i_6100 6101 eic 2197-37-7 3931 CCCCCC=CCC=CCCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O 0 SMIT02797 MOL000131 itcm_i_6101 6102 ()-perillaaldehyde 2111-75-3 16441 CHEMBL469537 CC(=C)C1CCC(=CC1)C=O CC(=C)C1CCC(=CC1)C=O 0 SMIT13620 MOL012895 itcm_i_6102 6103 sophranol 3411-37-8 12442899 CHEMBL3590537 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O C1CC2C3CCCN4C3C(CCC4)(CN2C(=O)C1)O 0 SMIT08229 MOL006649 itcm_i_6103 6104 3-methoxy-5-[(z)-pentadec-10-enyl]phenol 137786-94-8 10969651 CCCC/C=C\CCCCCCCCCC1=CC(=CC(=C1)OC)O CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)OC)O 1 SMIT05776 MOL003750 itcm_i_6104 6105 (3r,5r)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 11034432 CHEMBL474475 C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O)O 2 SMIT02760 MOL000082 itcm_i_6105 6106 yibeissine 143502-51-6 3083381 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5[C@H](C4=C3C)O)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1 0 SMIT11423 TCMID_I_22891 MOL010367 itcm_i_6106 6107 berchemiasidea CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09716 MOL008423 itcm_i_6107 6108 gypenoside xlix 94987-08-3 16007240 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O 0 SMIT11029 TCMID_I_25597 MOL009949 itcm_i_6108 6109 epishyobunone 21698-44-2 591309 CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C 0 SMIT05621 TCMID_I_7018 MOL003570 itcm_i_6109 6110 (1r,4ar,8as)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene 30021-74-0 C=C2/C=C\C[C@@H](OC)[C@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06588 MOL004727 itcm_i_6110 6112 n-butyl-Α-d-fructoufranoside 13386214 CCCCO[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO 0 SMIT10862 MOL009778 itcm_i_6112 6114 clinodiside a 122361914 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)O 0 SMIT14719 TCMID_I_3845 itcm_i_6114 6115 dihydrosinapyl alcohol 20736-25-8 529893 CHEMBL3793371 COC1=CC(=CC(=C1O)OC)CCCO COC1=CC(=CC(=C1O)OC)CCCO 1 SMIT06964 TCMID_I_37505 MOL005165 itcm_i_6115 6116 (s)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde 23727-15-3 90969 CC1=CC[C@H](C1(C)C)CC=O CC1=CCC(C1(C)C)CC=O 0 SMIT03673 MOL001223 itcm_i_6116 6117 dmbc 100-86-7 7531 CHEMBL3183743 CC(C)(CC1=CC=CC=C1)O CC(C)(CC1=CC=CC=C1)O 1 SMIT12435 MOL011555 itcm_i_6117 6118 hordatine a 7073-64-5 45485025 CHEMBL567589 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O 2 SMIT11827 cf_4112 TCMID_I_9643 MOL010849 itcm_i_6118 6119 2-(5-hydroxy-4-keto-3,7-dimethoxy-chromen-2-yl)-3,5-dimethoxy-p-benzoquinone 149420-75-7 COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11228 MOL010158 itcm_i_6119 6120 3,3-dimethylpent-1-ene 3404-73-7 18852 CCC(C)(C)C=C CCC(C)(C)C=C 0 SMIT09898 MOL008655 itcm_i_6120 6121 (r)-reticuline 3968-19-2 440586 CHEMBL401501 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 2 SMIT10020 MOL008797 itcm_i_6121 6122 3Β-[(o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribopyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid SMIT17445 TCMID_I_18699 itcm_i_6122 6123 (3z)-3-(2-amino-4,6-dioxo-5,8-dihydro-1h-pteridin-7-ylidene)-2-oxopropanoic acid 2026799 136217907 C(=C(C(=O)O)O)C1=NC2=C(C(=O)NC(=N2)N)NC1=O C(=C(C(=O)O)O)C1=NC2=C(C(=O)NC(=N2)N)NC1=O 2 SMIT12555 MOL011684 itcm_i_6123 6124 pubeside a CC3(C)C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C[C@@]4(C)[C@@H]2CC[C@](C)([C@H](O)CO)/C=C2/CC[C@H]34 0 cf_5490 TCMID_I_18161 itcm_i_6124 6125 11Β,13-dihydroreynosin 189086 CHEMBL272177 C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C)[C@@H]3[C@H]2OC1=O)O)C 0 SMIT15088 TCMID_I_5700 itcm_i_6125 6126 torosachrysone 93798-36-8 10446798 CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)OC)O CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)OC)O 2 SMIT01649 TCMID_I_21443 itcm_i_6126 6127 methyl isostearate 5129-61-3 110444 CC(C)CCCCCCCCCCCCCCC(=O)OC CC(C)CCCCCCCCCCCCCCC(=O)OC 0 SMIT12724 MOL011882 itcm_i_6127 6128 12-senecioyl-2e,8e,10e-atractylentriol 113269-39-9 C/C(C)=C\C(=O)OC(/C=C/C=C\C#CC#C/C=C/CO)CCO 0 SMIT02709 MOL000020 itcm_i_6128 6129 [10]-gingerol 23513-15-7 168115 CHEMBL549472 CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT15552 TCMID_I_8396 itcm_i_6129 6130 diphencyprone 886-38-4 65057 CHEMBL1373467 C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3 C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3 3 SMIT06630 MOL004774 itcm_i_6130 6131 lycoclavanol 13956-51-9 91895419 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C 0 SMIT07178 TCMID_I_13179 MOL005417 itcm_i_6131 6132 16-hydroxytriptonide SMIT15925 TCMID_I_10815 itcm_i_6132 6133 dimethylquinoline 28351-04-4 34222 CC1=C2C(=CC=C1)C(=CC=N2)C CC1=C2C(=CC=C1)C(=CC=N2)C 2 SMIT09371 MOL008036 itcm_i_6133 6135 3-hydroxybenzoic acid itcm_i_6135 6136 1,6,8-trimethyl-1,2,3,4-tetrahydronaphthalene 30316-36-0 594547 CC1CCCC2=CC(=CC(=C12)C)C CC1CCCC2=CC(=CC(=C12)C)C 1 SMIT04214 MOL001861|MOL011880 itcm_i_6136 6137 phosphonofluoridic acid,(l-methylethyl)-,cyclohexyl ester [H][C@]56CC[C@]4([H])[C@@]3(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@](C)(CO)[C@]3([H])CC[C@@]4(C)[C@]5(C)CC[C@@]7(C(O)O)CC[C@@H](C(=C)C)[C@]67[H] 0 SMIT07304 MOL005562 itcm_i_6137 6138 5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene 353313 17868 CC1=CCC2(C1C2)C(C)C CC1=CCC2(C1C2)C(C)C 0 SMIT03534 MOL001055 itcm_i_6138 6139 nor-toralactone 9878326 CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)O CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)O 3 SMIT08093 TCMID_I_28033 MOL006484 itcm_i_6139 6140 styrone 104-54-1 5315892 CHEMBL324794 C1=CC=C(C=C1)/C=C/CO C1=CC=C(C=C1)C=CCO 1 SMIT04513 TCMID_I_33817 MOL002225 itcm_i_6140 6141 cycloartenol 469-38-5 92110 CHEMBL225815 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 SMIT05627 TCMID_I_4472 MOL003578 itcm_i_6141 6142 polyphyllin-ii itcm_i_6142 6143 20(r)-dammarane-3Β,6Α,12Β,20,25-pentol CC(C)(O)CCCC(C)(O)[C@H]1CCC4(C)[C@H]1[C@H](O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13370 MOL012631 itcm_i_6143 6144 linalool oxide b (cis-thf) 5989-33-3 6428573 CHEMBL2252948 C[C@]1(CC[C@@H](O1)C(C)(C)O)C=C CC1(CCC(O1)C(C)(C)O)C=C 0 SMIT11325 MOL010266 itcm_i_6144 6145 (2s)-4-methoxy-7-methyl-2-[1-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one 84272-85-5 21670038 CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC 2 SMIT02987 MOL000373 itcm_i_6145 6146 gypenoside lxi 105609-20-9 C/C(=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C)CO 0 SMIT10993 TCMID_I_25603 MOL009913 itcm_i_6146 6147 sessilifoliamide b 12116760 CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)[C@@H]3C[C@H](C(=O)O3)C CCC(C1CCCCN2C1CCC2=O)C3CC(C(=O)O3)C 0 SMIT10544 MOL009413 itcm_i_6147 6148 heracleifolinoside b_qt CC(CC(=O)[C@H](O)C(C)(C)O)[C@H]4C(=O)CC5(C)/C2=C/C[C@@H]1C(C)(C)C(O)CCC13C[C@@]23CCC45C 0 SMIT12845 MOL012031 itcm_i_6148 6149 baicalin 21967-41-9 64982 CHEMBL485818 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O 3 SMIT04963 TCMID_I_2106 MOL002776|MOL002935 itcm_i_6149 6150 frolic acid itcm_i_6150 6151 1-icosyne 765-27-5 13001 CHEMBL1329983 CCCCCCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCCCCCC#C 0 SMIT09372 MOL008037 itcm_i_6151 6152 sterigmato-cystin 10048-13-2 5280389 CHEMBL524291 COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O 3 SMIT11833 MOL010857 itcm_i_6152 6153 homovanillyl alcohol 2380-78-1 16928 CHEMBL3747068 COC1=C(C=CC(=C1)CCO)O COC1=C(C=CC(=C1)CCO)O 1 SMIT08740 TCMID_I_9623 MOL007272 itcm_i_6153 6154 docosyl ferulate 14238616 CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT08060 MOL006446 itcm_i_6154 6155 fraxinol 486-28-2 3047739 CHEMBL611349 COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O 2 SMIT04324 MOL002000 itcm_i_6155 6156 esculin 531-75-9 5281417 CHEMBL482581 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06377 TCMID_I_23857 MOL004456 itcm_i_6156 6157 methyl propylate 554-12-1 11124 CHEMBL3183973 CCC(=O)OC CCC(=O)OC 0 SMIT06391 MOL004471 itcm_i_6157 6158 urogran 622-78-6 2346 CHEMBL55285 C1=CC=C(C=C1)CN=C=S C1=CC=C(C=C1)CN=C=S 1 SMIT05930 MOL003930 itcm_i_6158 6159 (2s)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1r,8r)-pyrrolizidin-1-yl]methyl ester 487-99-0 164622 C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)O)O CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O 0 SMIT03157 MOL000599 itcm_i_6159 6160 (5ar,8as,9r)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one 11711021 CHEMBL519603 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O 2 SMIT04350 MOL002034 itcm_i_6160 6161 propionic ether 105-37-3 7749 CHEMBL44115 CCC(=O)OCC CCC(=O)OCC 0 SMIT10925 MOL009843 itcm_i_6161 6162 naphthofuranone deriv. SMIT18782 TCMID_I_25139 itcm_i_6162 6163 tsugaric acid b 101936600 CC(CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C(=C)C CC(CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C(=C)C 0 cf_3907 itcm_i_6163 6164 octadecan-2e,13z-dien-1-ol 123551-47-3 5283306 CCCC/C=C\CCCCCCCCC/C=C/CO CCCCC=CCCCCCCCCCC=CCO 0 SMIT11121 MOL010048 itcm_i_6164 6165 strychnine TCMID_I_20394 itcm_i_6165 6166 树脂 SMIT18365 TCMID_I_23441 itcm_i_6166 6167 9,10-dihydroxystearicacid 12235228 CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O 0 SMIT15133 TCMID_I_6131 itcm_i_6167 6168 3-methyl-bycyclo[2.2.2.]octanone 26051-25-2 556767 CC1C2CCC(C1=O)CC2 CC1C2CCC(C1=O)CC2 0 SMIT09464 MOL008137 itcm_i_6168 6169 3β,6β,18β-trihydroxyurs-12-en-28-oic acid C[C@@H]5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1[C@H](O)C[C@]23C)[C@]4(O)[C@H]5C 0 cf_2641 itcm_i_6169 6170 phloretol 60-82-2 4788 CHEMBL45068 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O 2 SMIT04009 MOL001624 itcm_i_6170 6171 (z)-ligustilide 4431-01-0 5319022 CHEMBL481246 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 CCCC=C1C2=C(C=CCC2)C(=O)O1 0 SMIT04425 TCMID_I_43333 MOL002122 itcm_i_6171 6172 1-heptadecyne 26186-00-5 141274 CCCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCCC#C 0 SMIT12036 MOL011086 itcm_i_6172 6173 (-)-alpha-bisabolol 23089-26-1 442343 CHEMBL1096927 CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O CC1=CCC(CC1)C(C)(CCC=C(C)C)O 0 SMIT07838 MOL006181 itcm_i_6173 6174 3,4-dihydro-8-hydroxy-3-methyl-1h-2-benzopyran-4-one C[C@H]2OCc1c(O)cccc1C2=O 1 SMIT03749 MOL001305 itcm_i_6174 6175 myricanone 32492-74-3 161748 CHEMBL2152655 COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O 2 SMIT04437 TCMID_I_15157 MOL002135 itcm_i_6175 6176 e-6-o-p-methoxycinnamoyl scandoside methyl ester_qt 80159-07-5 COC(=O)/C2=C/O[C@H](O)C3/C(CO)=C\[C@H](OC(=O)/C=C/c1ccc(O)cc1)C23 1 SMIT04031 MOL001651 itcm_i_6176 6177 1-beta-ethylacrylate-7-aldehyde-beta-carboline CCOC(=O)/C=C/c2nccc3c1ccc(C=O)cc1[nH]c23 3 SMIT04458 MOL002161 itcm_i_6177 6178 (ent-2α,7β,13e) 2,7-dihydroxy-3,13-clerodadien-15-oic acid C/C(=C\C(=O)O)CC[C@@]2(C)[C@H](C)[C@@H](O)C[C@@]1(C)/C(C)=C\[C@@H](O)CC12 0 cf_5839 itcm_i_6178 6179 cimiside d_qt 158059-07-5 CC(=O)OC([C@@H]6CC(C)[C@H]4C(CC5(C)[C@@H]2CC[C@@H]1C(C)(C)C(O)CCC13CC23CCC45C)O6)[C@](C)(C)O.CO.CO 0 SMIT12839 MOL012025 itcm_i_6179 6180 isorhamnetin,3-glucoside C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08881 TCMID_I_28405 MOL007443 itcm_i_6180 6181 curzeone CC(=O)O[C@H]2/C=C(C)\Cc1occ(C)c1C/C=C(C)\C2 1 SMIT06207 MOL004257 itcm_i_6181 6182 trans-(tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-5-oxofuran-3-yl)methylbenzoate COc3cc(C1OC(=O)CC1COC(=O)c2ccccc2)ccc3O 2 SMIT12993 MOL012201 itcm_i_6182 6183 darutigenol b 5975-40-6 329241 CC1(C2CCC34CC(CCC3C2(CCC1O)C)(C(O4)CO)C)C CC1(C2CCC34CC(CCC3C2(CCC1O)C)(C(O4)CO)C)C 0 SMIT06151 MOL004189 itcm_i_6183 6184 caffeate 4361-87-9 1549111 CHEMBL1320034 C1=CC(=C(C=C1/C=C\C(=O)O)O)O C1=CC(=C(C=C1C=CC(=O)O)O)O 1 SMIT03023 MOL000414 itcm_i_6184 6185 6'-o-acetylloganicacid SMIT14153 TCMID_I_456 itcm_i_6185 6186 neocimiside 161097-79-6 10008346 C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3(C[C@@H]([C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)O CC1CC(=O)C(C2(C1C3(CC(C45CC46CCC(C(C6CC=C5C3(C2)C)(C)C)OC7C(C(C(CO7)O)O)O)O)C)O)O 0 SMIT12881 TCMID_I_27802 MOL012074 itcm_i_6186 6187 7-methylocta-3,4-diene 37050-05-8 142131 CCC=C=CCC(C)C CCC=C=CCC(C)C 0 SMIT11801 MOL010816 itcm_i_6187 6188 9-hexadecenoic acid 10030-73-6 5282745 CHEMBL3182018 CCCCCC/C=C/CCCCCCCC(=O)O CCCCCCC=CCCCCCCCC(=O)O 0 SMIT03755 TCMID_I_32333 MOL001312 itcm_i_6188 6189 ursendiol C=CC1C(CC(=O)OC)/C(C(=O)O)=C\O[C@H]1OO[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O 0 SMIT07774 MOL006102 itcm_i_6189 6190 butyl acrylate 141-32-2 8846 CHEMBL1546388 CCCCOC(=O)C=C CCCCOC(=O)C=C 0 SMIT11365 MOL010306 itcm_i_6190 6191 cinnamicalcohol 104-54-1 5315892 CHEMBL324794 C1=CC=C(C=C1)/C=C/CO 1 SMIT14677 TCMID_I_3696 itcm_i_6191 6192 heracleifolinoside c CC7C[C@@H](C(O[C@H]1OC(CO)C(O)C(O)C1O)[C@](C)(C)O)OC8(O)C(O)C6(C)/C4=C/CC3C(C)(C)C(O[C@H]2OCC(O)C(O)C2O)CCC35C[C@@]45CCC6(C)[C@@H]78 0 SMIT12846 MOL012032 itcm_i_6192 6193 krebiozen 15231-31-9 137319715 CN1CC(=O)NC1=N CN1CC(=O)NC1=N 0 SMIT07934 MOL006291 itcm_i_6193 6194 (r)-norcoclaurine 106032-53-5 440988 CHEMBL501778 C1CN[C@@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2 SMIT04661 MOL002419 itcm_i_6194 6195 (3s,11s)-11-[[(2r,3r,4s,5s,6r)-3-[[(2s,3r,4s,5s,6r)-3-[[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5-d 30657-76-2 21629992 CCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O 0 SMIT07049 MOL005264 itcm_i_6195 6196 methyl caprate 110-42-9 8050 CHEMBL2137647 CCCCCCCCCC(=O)OC CCCCCCCCCC(=O)OC 0 SMIT07185 MOL005425 itcm_i_6196 6197 forsythenside b 10576163 C1=CC(C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3(C=CC(=O)C=C3)O)O)O)O)O C1=CC(C=CC1=O)(CCOC2C(C(C(C(O2)COC(=O)CC3(C=CC(=O)C=C3)O)O)O)O)O 0 SMIT15409 cf_3775 TCMID_I_7922 itcm_i_6197 6198 scopoline 487-27-4 261184 CHEMBL1394721 CN1C2CC3CC1C(C2O)O3 CN1C2CC3CC1C(C2O)O3 0 SMIT12044 MOL011096 itcm_i_6198 6199 zinc02517032 98201-93-5 5780 CHEMBL1682 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O C(C(C(C(C(CO)O)O)O)O)O 0 SMIT10863 MOL009779 itcm_i_6199 6200 heptadeca-1,7,9,15-tetraen-11,13-diyne* 6442686 C/C=C/C#CC#C/C=C/C=C/CCCCC=C 0 SMIT15722 TCMID_I_9380 itcm_i_6200 6201 rotundenol 65128-09-8 71439359 CC1CCC2C1CC3CCC2(C(C3=C)O)C CC1CCC2C1CC3CCC2(C(C3=C)O)C 0 SMIT06050 MOL004070 itcm_i_6201 6202 2-methylene-6,8,8-trimethyl-tricyclo-[5.2.2.0(1,6)]undecan-3-ol O=C(O)C[C@H](/C2=C(O)/C(=C(O)\C=C/c1ccc(O)cc1)C(=O)[C@@H](O)C2=O)c3ccc(O)cc3 2 SMIT05525 MOL003462 itcm_i_6202 6203 gypenoside lxxix 110282-46-7 [H][C@@]6(O[C@H]5CC[C@@]1(CO)[C@@]([H])(CC[C@]4(C)[C@]1([H])CC[C@]3([H])[C@@](C)(C(C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]34C)C5(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT11009 TCMID_I_9180 MOL009929 itcm_i_6203 6204 12-dideoxyhydro-andrographolide 15922990 CHEMBL1705045 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\C(COC3=O)O)(C)CO)O 0 SMIT02388 TCMID_I_25035 itcm_i_6204 6205 mesotrihydroxypiperidine O[C@H]1CNC[C@@H](O)[C@H]1O 0 SMIT01118 cf_4404 TCMID_I_13796 MOL002512 itcm_i_6205 6206 3, 6, 7-trimethylquercetagetin SMIT18567 TCMID_I_24261 itcm_i_6206 6207 ga61 81826-98-4 14605550 C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O CC12CCC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O 0 SMIT03792 TCMID_I_26382 MOL001354 itcm_i_6207 6208 6-hydroxykaempferol-6,7-di-o-beta-d-glucoside O=c4c(O)c(c1ccc(O)cc1)oc5cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)c(O[C@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT04944 MOL002755 itcm_i_6208 6209 pgb 16481-54-2 161177 CHEMBL503644 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O 2 SMIT04082 MOL001712 itcm_i_6209 6210 gypenoside xxviii_qt O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@@H](CCC=C(C)C)O)C)C)C=O SMIT11052 MOL009973 itcm_i_6210 6211 cabraleone 35761-54-7 21625900 CHEMBL224481 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C 0 SMIT03568 MOL001093 itcm_i_6211 6212 acetylthymol 528-79-0 68252 CHEMBL3343661 CC1=CC(=C(C=C1)C(C)C)OC(=O)C CC1=CC(=C(C=C1)C(C)C)OC(=O)C 1 SMIT08795 MOL007338 itcm_i_6212 6213 6-hydroxynaringenin 479-54-9 188308 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O 2 SMIT04910 MOL002719 itcm_i_6213 6214 (1r,3s,6s)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene 1314036-32-2 21674939 C[C@H]1C[C@@H]2[C@@H](C2(C)C)C=C1 CC1CC2C(C2(C)C)C=C1 0 SMIT08272 MOL006702 itcm_i_6214 6215 mogroside Ⅰe1 C1[C@@H](C(C2=CC[C@@H]3[C@]([C@@]2(C1)C)([C@@H](C[C@]1([C@]3(CC[C@@H]1[C@@H](CC[C@H](C(C)(C)O)O)C)C)C)O)C)(C)C)O[C@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO SMIT11218 MOL010148 itcm_i_6215 6216 24253-30-3 24253-30-3 141082 CCC(=O)CC=C CCC(=O)CC=C 0 SMIT04274 MOL001937 itcm_i_6216 6217 eukeratin SMIT19572 TCMID_I_24006 itcm_i_6217 6218 scopolamine hydrobromide 114-49-8 6603108 itcm_i_6218 6219 segetoside h CC(=O)OC[C@@H]%11O[C@@H](O[C@H]8[C@@H](OC(C)=O)[C@@H](C)O[C@@H](OC(=O)[C@]17CCC(C)(C)C[C@@H]1/C6=C/C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@](C)(C=O)[C@@H]4CC[C@@]5(C)[C@]6(C)CC7)[C@@H]8O[C@@H]%10O[C@@H](C)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H]%10O)[C@H](O)[C@H]%11O 0 SMIT17649 cf_5278 TCMID_I_19650 itcm_i_6219 6220 1-methyl-8,9-dihydro-7h-naphtho[5,6-g]benzofuran-6,10,11-trione 97399-70-7 10062187 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O 2 SMIT08621 MOL007127 itcm_i_6220 6221 6,7-dimethoxycoumarin 120-08-1 8417 CHEMBL325864 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC COC1=C(C=C2C(=C1)C=CC(=O)O2)OC 2 SMIT02466 TCMID_I_24253 itcm_i_6221 6222 2-[3-[(1s,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone 89200-02-2 21636210 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)CC=C(C)C)O 5 SMIT13436 MOL012702 itcm_i_6222 6223 (+)-syringaresinol-di-o-Β-d-glucosid _qt 39432-56-9 71312557 CHEMBL2442731 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT11645 MOL010628 itcm_i_6223 6224 (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2s)-6-methyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-c 62025-49-4 9918692 CHEMBL1095007 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT12309 MOL011394 itcm_i_6224 6225 2,6,10,14,18-pentamethylicosa-2,6,10,14,18-pentaene CC2(C)CCC1(C(=O)O)CC[C@]5(C)/C(=C1/C2)/C=C\[C@@H]4[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@]45C 0 SMIT07233 MOL005481 itcm_i_6225 6226 n-hexyl-Β-d-glucopyranoside 181215 CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT15758 TCMID_I_9530 itcm_i_6226 6227 (2r)-2-tridecyloxirane 96938-06-6 11107067 CCCCCCCCCCCCC[C@@H]1CO1 CCCCCCCCCCCCCC1CO1 0 SMIT09974 MOL008742 itcm_i_6227 6228 anemoside b4_qt C=C(C)C4CCC5(C(=O)O)C[C@H](C)C3[C@@H](CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT04293 MOL001962 itcm_i_6228 6229 kushequinone a 102390-90-9 C=C(C)[C@@H](C/C=C(C)\C)Cc1c(O)c(=O)c(OC)cc1=O 0 SMIT08210 MOL006624 itcm_i_6229 6230 calamendiol 12302239 CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O 0 SMIT05608 TCMID_I_2939 MOL003553 itcm_i_6230 6231 potentillin 5315734 C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 SMIT17298 TCMID_I_17736 itcm_i_6231 6232 8-hydroxypinoresinol 81426-17-7 3010930 CHEMBL471274 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O 2 SMIT05439 TCMID_I_29040 MOL003356 itcm_i_6232 6233 5-acetyl-7-hydroxy-2-methylbenzopyran-Γ-one 5315891 CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)C 2 SMIT14147 TCMID_I_423 itcm_i_6233 6234 thujin 522-12-3 5280459 CHEMBL82242 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT10457 MOL009308 itcm_i_6234 6235 4,(3h)-quinazolinone 491-36-1 135408753 CHEMBL266540 C1=CC=C2C(=C1)C(=O)NC=N2 C1=CC=C2C(=C1)C(=O)NC=N2 2 SMIT12254 TCMID_I_29611 MOL011334 itcm_i_6235 6236 protostemotinine 169534-85-4 53343513 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C 0 SMIT10542 MOL009411 itcm_i_6236 6237 glycitin 40246-10-4 187808 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT12639 TCMID_I_8818 MOL011787 itcm_i_6237 6238 delamide 5316476 CC(CC(=O)N)C(=O)NC1=CC=CC=C1C(=O)OC 1 cf_2301 TCMID_I_4991 itcm_i_6238 6239 methyl farnesoate 10485-70-8 5275508 CHEMBL171329 CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C 0 SMIT08043 TCMID_I_33164 MOL006427 itcm_i_6239 6240 hemiphroside a_qt 165338-27-2 124222271 COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT04975 MOL002790 itcm_i_6240 6241 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid 11203673 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O 2 SMIT09082 MOL007702 itcm_i_6241 6242 Α-rotunol 11651583 CC1=CC(=O)C[C@]2([C@]1(C[C@@H](CC2)C(=C)C)O)C 0 SMIT17501 TCMID_I_18944 itcm_i_6242 6243 tamariscina ester C=C/C=C/C=C/C#CC#CC#CC 0 SMIT07670 MOL005989 itcm_i_6243 6244 mudanoside a 10592506 COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O)O 1 SMIT08825 MOL007377 itcm_i_6244 6245 marioside_qt 146713-93-1 COC(=O)CC2CC(OC1OC(CO)C(O)C(O)C1O)C3(C)CC/C(C(=O)OC)=C\CC23 0 SMIT10268 MOL009087 itcm_i_6245 6246 m-cymol 535-77-3 10812 CC1=CC(=CC=C1)C(C)C CC1=CC(=CC=C1)C(C)C 1 SMIT03243 MOL000699 itcm_i_6246 6247 (r)-4-methoxydalbergione 4646-86-0 442809 CHEMBL466581 COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2 COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2 1 SMIT05111 MOL002964 itcm_i_6247 6248 [(2s,3s)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate 50727-95-2 536453 CC(=CCCC1(C(O1)COC(=O)C)C)C CC(=CCCC1(C(O1)COC(=O)C)C)C 0 SMIT13920 MOL013241 itcm_i_6248 6249 (s)-canadine 5096-57-1 21171 CHEMBL490533 COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC 2 SMIT03871 MOL001455 itcm_i_6249 6250 poricoicacid h 10918099 CHEMBL251767 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O 0 SMIT17296 TCMID_I_17714 itcm_i_6250 6251 isorhamnetin 480-19-3 5281654 CHEMBL379064 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT02622 TCMID_I_24750 MOL000354 itcm_i_6251 6252 kuwanon h 76472-87-2 5281668 CHEMBL506234 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 SMIT05864 TCMID_I_12382 MOL003853 itcm_i_6252 6253 des-o-methycarrine SMIT19575 TCMID_I_23604 itcm_i_6253 6254 cyclichexapeptides SMIT02085 TCMID_I_24317 itcm_i_6254 6255 datuarmeteline h C(/C=C\C1=C(C)[C@@H]2[C@@H](C[C@H]1O)[C@@H]1[C@]([C@H](C2)O)([C@@H](CC1)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO)C)C)C(=O)O SMIT12368 MOL011483 itcm_i_6255 6256 1,3-dihydroxy-8,9-dimethoxy-6-benzofurano[3,2-c]chromenone CC(=O)C4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT06755 MOL004914 itcm_i_6256 6257 14-o-veratroylneoline 101253594 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)OC)O)OC)O)COC 1 SMIT18160 TCMID_I_22378 itcm_i_6257 6258 phenyl isobutyrate 20279-29-2 519756 CC(C)C(=O)OC1=CC=CC=C1 CC(C)C(=O)OC1=CC=CC=C1 1 SMIT13367 MOL012627 itcm_i_6258 6259 (1alpha,3r,4alpha,5r)-3,4,5-tris[[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid 86632-03-3 6440783 CHEMBL499997 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O 3 SMIT05213 MOL003079 itcm_i_6259 6260 cycloart-25-en-3Β,24-diol COC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O 0 SMIT07441 MOL005721 itcm_i_6260 6261 purpureaglykosid a 197989 C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)O)O CC1C(C(CC(O1)OC2C(OC(CC2OC3CC(C(C(O3)C)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CCC8C9=CC(=O)OC9)O)C)C)C)O)O 0 SMIT09817 MOL008545 itcm_i_6261 6262 bgc 492-61-5 64689 CHEMBL1614854 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT07197 MOL005441 itcm_i_6262 6263 repandusinic acid a 125516-10-1 147900 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O 4 SMIT03125 TCMID_I_31903 MOL000559 itcm_i_6263 6264 alkannin beta,beta-dimethylacrylate 34539-65-6 442720 CHEMBL513640 CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C 1 SMIT09096 MOL007717 itcm_i_6264 6265 asterbatanoside k_qt C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11501 MOL010450 itcm_i_6265 6266 4Α-hydroxy-1Β,2Β,5Α-triacetoxy-7Β,11-diiso-butyryloxy-8Α-furanoyl-dihydroagarofuran SMIT15920 TCMID_I_10775 itcm_i_6266 6267 ga16 C=C1C[C@]25C[C@@H]1CC[C@H]2[C@]34OC(=O)[C@](C)([C@@H](O)C[C@@H]3O)[C@H]4[C@@H]5C(=O)O 0 SMIT03785 TCMID_I_26389 MOL001347 itcm_i_6267 6268 quercetin-3-gentiobioside 7431-83-6 5320834 CHEMBL1097317 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O 3 SMIT08810 MOL007360 itcm_i_6268 6269 124604-44-0 124604-44-0 5352706 C/C=C/C#CC#CC#C/C=C\C=C CC=CC#CC#CC#CC=CC=C 0 SMIT04964 MOL002777 itcm_i_6269 6270 epicatechin gallate 1257-08-5 107905 CHEMBL36327 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT07219 MOL005467 itcm_i_6270 6271 (2e,4e,6e)-icosa-2,4,6-trienoic acid 27070-56-0 6506063 CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)O CCCCCCCCCCCCCC=CC=CC=CC(=O)O 0 SMIT13616 MOL012891 itcm_i_6271 6272 5Α,6Β,7Β,8Α-tetrahydroxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone 21636050 COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O 2 SMIT17912 TCMID_I_21115 itcm_i_6272 6273 ganodermic acid t- q [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)CC/C=C(\C)/C(=O)O)OC(=O)C)C)C)C)O SMIT12174 MOL011247 itcm_i_6273 6274 crotonic acid TCMID_I_30828 itcm_i_6274 6275 zinc02166569 7335-17-3 545932 CCCC(C)C(=O)C(C)CC CCCC(C)C(=O)C(C)CC 0 SMIT11721 MOL010717 itcm_i_6275 6276 m-hydroxybenzoicacid 10476-50-3 7420 CHEMBL65369 C1=CC(=CC(=C1)O)C(=O)O 1 SMIT15811 TCMID_I_9816 itcm_i_6276 6277 (2s,3r,4s,5s,6r)-2-[(2s)-2-[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-3-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,1 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT13385 MOL012646 itcm_i_6277 6278 promyr 110-27-0 8042 CHEMBL207602 CCCCCCCCCCCCCC(=O)OC(C)C CCCCCCCCCCCCCC(=O)OC(C)C 0 SMIT11787 MOL010796 itcm_i_6278 6280 (2s,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e)-16-[(4s)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol 62687-22-3 90474153 CHEMBL3264099 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3 0 SMIT10126 MOL008919 itcm_i_6280 6282 4-hydroxymethyl-1,3-dimethoxyanthracenequinone C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10647 MOL009527 itcm_i_6282 6283 isolongifolene epoxide 67999-56-8 107035 CC1(CCC2C3(C14CCC(C4)C3(C)C)O2)C CC1(CCC2C3(C14CCC(C4)C3(C)C)O2)C 0 SMIT03974 MOL001582 itcm_i_6283 6284 kaempferol 3-rutinoside itcm_i_6284 6285 d-altro-3-heptulose 13059-96-6 192877 C([C@H]([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O)O C(C(C(C(C(=O)C(CO)O)O)O)O)O 0 SMIT10308 MOL009134 itcm_i_6285 6286 cynanoside,i CO[C@@H]6C[C@H](O[C@H]3C/C2=C/C[C@@H]1C(=O)C[C@@H]4CO[C@]5(C)O/C=C(CCC1[C@]2(C)C[C@@H]3O)\[C@H]45)O[C@H](C)[C@H]6O[C@H]9C[C@@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O[C@H]7OC(CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](C)O8)[C@@H](C)O9 0 SMIT08433 TCMID_I_28590 MOL006893 itcm_i_6286 6287 2-methoxy-4-vinylphenol 7786-61-0 332 CHEMBL1232595 COC1=C(C=CC(=C1)C=C)O COC1=C(C=CC(=C1)C=C)O 1 SMIT04119 TCMID_I_37337 MOL001753 itcm_i_6287 6288 octadecanyl-3-methoxy-4-hydorxy benzeneacrylate SMIT19402 TCMID_I_31740 itcm_i_6288 6289 96990-18-0 96990-18-0 176596 CHEMBL470172 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04505 MOL002214 itcm_i_6289 6290 grandidentatin 15732-48-6 5281776 CHEMBL3327187 C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O 1 SMIT03806 TCMID_I_26405 MOL001369 itcm_i_6290 6291 methyl-2,3,6-tri-o-galloyl-Β-d-glucopyranoside O=C(c1ccccc1)[C@@H](O)[C@H](O)c2ccccc2 2 SMIT07552 MOL005853 itcm_i_6291 6292 (3r)-3-methylcyclotridecan-1-one 12002600 C[C@@H]1CCCCCCCCCCC(=O)C1 CC1CCCCCCCCCCC(=O)C1 0 SMIT06492 MOL004602 itcm_i_6292 6293 glut-5-en-3Β,28-diol 152540-79-9 [H][C@@]/12CC[C@H](O)C(C)(C)C1=C\C[C@@]4([H])[C@@]2(C)CC[C@@]5(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)CC[C@]45C 0 SMIT09249 MOL007893 itcm_i_6293 6294 calebin-a 336784-82-8 637429 CHEMBL86075 COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)COC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT06280 MOL004343 itcm_i_6294 6295 5,6-dimethyl-3a,4,7,7a-tetrahydro-1,3-lsoben-zofurandione 12239094 CC1=C(C[C@H]2[C@@H](C1)C(=O)OC2=O)C 0 SMIT15179 TCMID_I_6411 itcm_i_6295 6296 celosin d1 C[C@H]9O[C@H](OC(=O)[C@]15CCC(C)(C)CC1/C4=C/C[C@H]2[C@@](C)(CCC3[C@](C)(C(=O)O)[C@@H](O)CCC23C(=O)O)[C@]4(C)CC5)[C@H](O[C@H]8O[C@@H](C)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]9O 0 SMIT08288 MOL006719 itcm_i_6296 6298 .beta.-copaene 18612-33-4 87529 CC(C)[C@@H]1CC[C@]2([C@H]3C1C2CCC3=C)C CC(C)C1CCC2(C3C1C2C(=C)CC3)C 0 SMIT03636 MOL001177 itcm_i_6298 6299 formononetin 485-72-3 5280378 CHEMBL242341 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O 3 SMIT02619 TCMID_I_23519 MOL010586 itcm_i_6299 6300 cosbene 5316105 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC/C(=C/CC1)/C)/C 0 SMIT14768 TCMID_I_4124 itcm_i_6300 6301 cyclo-(phe-ala) 40579117 C[C@H]1C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2 1 SMIT14867 TCMID_I_4525 itcm_i_6301 6302 dow corning product z-6187 17865-32-6 569301 CO[Si](C)(C1CCCCC1)OC CO[Si](C)(C1CCCCC1)OC 0 SMIT10923 MOL009841 itcm_i_6302 6303 paeonidanin_qt O[C@]12[C@]3([C@@H](C2)C(=O)C[C@@]1(C[C@H]3OC)C)COC(=O)C1=CC=CC=C1 SMIT08832 MOL007384 itcm_i_6303 6304 ligustaloside a_qt 85527-07-7 CC3(C)/C=C\c2c(O)c(C(=O)CCc1ccc(O)c(O)c1)ccc2O3 2 SMIT06995 MOL005203 itcm_i_6304 6305 kaempherol-3-o-Α-l-(2',4'-di-e-feruloyl)-rhamnoside COc6cc(/C=C/C(=O)O[C@H]5C(C)OC(Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)C(OC(=O)/C=C/c4ccc(O)c(OC)c4)C5O)ccc6O 5 SMIT13344 MOL012601 itcm_i_6305 6306 23-hydroxy-3Β-[(o-Α-l-rhamnopyranosyl-(1?)-o-[o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranosyl-(1?)]-Α-l-arabinopyranosyl)oxy]lup-20(29)-en-28-oicacid 28-o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyra-nosyl-(1?)-Β-d-glucopyranosyl ester 10866203 CHEMBL525219 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT15911 TCMID_I_10674 itcm_i_6306 6307 9-tricosene 35857-62-6 6385060 CCCCCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCC=CCCCCCCCC 0 SMIT13706 MOL012999 itcm_i_6307 6308 2,5,9-trimethylcycloundeca-4,8-dienone 5369030 CC1C/C=C(/CC/C=C(/CCC1=O)\C)\C CC1CC=C(CCC=C(CCC1=O)C)C 0 SMIT13500 MOL012769 itcm_i_6308 6309 24-hydroxyiminocycloart-3-ol 102010901 C[C@H](CC/C(=N\O)/C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT15859 TCMID_I_10228 itcm_i_6309 6310 1h-cycloprop(e)azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, (1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha))- 6750-60-3 92231 CHEMBL518542 C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C 0 SMIT04452 MOL002153 itcm_i_6310 6311 malonyl-ginsenoside rb1 88140-34-5 3086263 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT12324 MOL011420 itcm_i_6311 6312 dichotomin,i C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09075 TCMID_I_28667 MOL007695 itcm_i_6312 6313 rengyoxide 93675-86-6 14353410 C1CC2(CCC1(O2)CCO)O C1CC2(CCC1(O2)CCO)O 0 SMIT00533 cf_3795 TCMID_I_18604 MOL003343 itcm_i_6313 6314 1-tetradecene 1120-36-1 14260 CHEMBL1892257 CCCCCCCCCCCCC=C CCCCCCCCCCCCC=C 0 SMIT04007 TCMID_I_21027 MOL001622 itcm_i_6314 6315 cyclic adenosine 3',5'-monophosphate(camp) CC(=O)OCOP4(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O4 2 SMIT03926 MOL001523 itcm_i_6315 6316 jujubasaponin iv 73204032 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT16124 cf_1791 TCMID_I_11901 MOL012958 itcm_i_6316 6317 balata 1514328 C1CN(C[C@H]1C(=O)O)CC2=CC=CC=C2 1 SMIT18690 TCMID_I_24767 itcm_i_6317 6318 solasodine-3-o-Α-l-rhamnopyranosyl-(1?)-o-[Β-d-glucopyranosyl-(1?)]-Β-d-glucopyranoside C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10594 MOL009469 itcm_i_6318 6319 3-octadecenoic acid 21735-77-3 5282751 CCCCCCCCCCCCCC/C=C/CC(=O)O CCCCCCCCCCCCCCC=CCC(=O)O 0 SMIT06262 MOL004323 itcm_i_6319 6320 siegesetheric acid ii 5321307 CCOCC1CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C 0 cf_5497 itcm_i_6320 6321 l-Α-amino-Δ-hydroxyvalericacid 15331 CHEMBL2164243 CN(C)NC(=O)CCC(=O)O 0 SMIT14264 TCMID_I_1054 itcm_i_6321 6322 (-)-olivil 4''-o-beta-d-glucopyranoside 14033813 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 2 SMIT19410 TCMID_I_31758 itcm_i_6322 6323 dehydrodiconiferylalcohol-4-Β-d-glucoside COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1C2CO)ccc3OC4OC(CO)C(O)C(O)C4O 2 SMIT14088 MOL013442 itcm_i_6323 6324 methyl nonylate 1731-84-6 15606 CCCCCCCCC(=O)OC CCCCCCCCC(=O)OC 0 SMIT08709 MOL007233 itcm_i_6324 6325 cynatratoside,f CO[C@@H]8C[C@H](O[C@@H]7/C(=[O+]\C)C[C@@H](O[C@@H]6CO[C@H](O[C@@H]3C/C2=C/C[C@@H]1C(=O)OC4CO[C@]5(C)O/C=C(CCC1[C@]2(C)C[C@H]3O)\[C@H]45)C[C@H]6OC)O[C@@H]7C)O[C@@H](C)[C@@H]8O 0 SMIT08457 TCMID_I_29157 MOL006917 itcm_i_6325 6326 wln: rsr 139-66-2 8766 CHEMBL219876 C1=CC=C(C=C1)SC2=CC=CC=C2 C1=CC=C(C=C1)SC2=CC=CC=C2 2 SMIT07596 MOL005903 itcm_i_6326 6327 strychnilactone 10758312 CCOC(=O)/C(=C\1/[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C CCOC(=O)C(=C1C(C2C(C3CC3C2(OC1=O)C)(C)CO)O)C 0 SMIT17807 TCMID_I_20393 itcm_i_6327 6328 euphornin d 126239-92-7 101831569 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C 1 SMIT14050 MOL013399 itcm_i_6328 6329 baimonidine C[C@H]1CC[C@@H]6N(C1)C[C@H]5[C@@H]4C[C@H]3[C@@H](C[C@@H](O)[C@@H]2C[C@@H](O)CC[C@@]23C)[C@@H]4CC[C@@H]5[C@]6(C)O 0 SMIT14435 cf_6084 TCMID_I_2110 itcm_i_6329 6330 pentadecanoic acid 1002-84-2 13849 CHEMBL460025 CCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCC(=O)O 0 SMIT02496 TCMID_I_16818 itcm_i_6330 6331 artepillin a 114590-54-4 21626500 CC(CO)C1CC2=C(O1)C(=CC(=C2)/C=C/C(=O)O)CC=C(C)C CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C 1 SMIT09381 cf_5903 TCMID_I_1807 MOL008047 itcm_i_6331 6332 20-(r)-ginsenoside rh2 112246-15-8 54580480 CHEMBL1783835 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C 0 SMIT13371 MOL012632 itcm_i_6332 6333 azulen 275-51-4 9231 CHEMBL3272628 C1=CC=C2C=CC=C2C=C1 C1=CC=C2C=CC=C2C=C1 0 SMIT03391 TCMID_I_23913 MOL000884 itcm_i_6333 6334 lucidumoside c_qt 354553-73-4 C/C1=C/[C@@H]2[C@H](CC1)[C@](C)(O)CCC2(C)C 0 SMIT06978 MOL005182 itcm_i_6334 6335 hydroxygenkwanin 20243-59-8 5318214 CHEMBL183745 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 SMIT07276 TCMID_I_10136 MOL005530 itcm_i_6335 6336 yemuoside ym14 C=C9C[C@@H](C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]8CC[C@]7(C)/C(=C\C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]5CC[C@]67C)[C@@H]8C9 0 cf_5824 TCMID_I_22876 itcm_i_6336 6337 ginsenoside rd2 80321-63-7 15574810 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C 0 SMIT13386 cf_7011 MOL012647 itcm_i_6337 6338 iristectorin a, b SMIT18751 TCMID_I_25019 itcm_i_6338 6339 nonahexacontanoic acid 40710-32-5 38626 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT12508 TCMID_I_33011 MOL011637 itcm_i_6339 6340 phenol, 4,4'-((2r,3r,4s,5s)-tetrahydro-3,4-dimethyl-2,5-furandiyl)bis(2-methoxy-, rel- 74683-16-2 156517 CHEMBL228326 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 SMIT10407 MOL009247 itcm_i_6340 6341 yadanzioside g_qt 95258-17-6 6436228 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09416 MOL008088 itcm_i_6341 6342 phenethyl octanoate 5457-70-5 229888 CCCCCCCC(=O)OCCC1=CC=CC=C1 CCCCCCCC(=O)OCCC1=CC=CC=C1 1 SMIT04755 MOL002536 itcm_i_6342 6343 (3s,3ar,5s,6s,7ar)-5,6-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydrobenzofuran-2-one 21630941 C[C@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O 0 SMIT04262 MOL001917 itcm_i_6343 6344 m-acetylphenol 121-71-1 8487 CHEMBL404719 CC(=O)C1=CC(=CC=C1)O CC(=O)C1=CC(=CC=C1)O 1 SMIT03216 MOL000670 itcm_i_6344 6345 9-hydroxysemperoside 101098710 C[C@H]1C[C@H]2[C@H]3[C@@]1(CO[C@@H]([C@H]3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1CC2C3C1(COC(C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O)O 0 SMIT15913 TCMID_I_10697 itcm_i_6345 6346 polyfuroside po8 CO[C@]8(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]7C[C@H]6[C@H]5C/C=C\4C[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@@H]5CCC6(C)C7[C@@H]8C 0 SMIT17268 cf_5984 TCMID_I_17613 itcm_i_6346 6347 1-thiocyanato-2-hydroxy-3-butene C=C[C@@H](O)CSC#N 0 SMIT00477 cf_1690 TCMID_I_21318 MOL001784 itcm_i_6347 6348 obscurine 139087475 CC(C)CNC(=O)/C=C/[C@H]1[C@@H]2CCCC[C@@H]2C=C[C@@H]1C3=CC4=C(C=C3)OCO4 CC(C)CNC(=O)C=CC1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4 1 SMIT02007 TCMID_I_24104 itcm_i_6348 6349 xylitol 87-99-0 6912 CHEMBL96783 C([C@H](C([C@H](CO)O)O)O)O C(C(C(C(CO)O)O)O)O 0 SMIT06577 TCMID_I_22798 MOL004712 itcm_i_6349 6350 beta-d-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-alpha-l-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (e)- 61303-13-7 6476333 CHEMBL504873 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT09166 MOL007794 itcm_i_6350 6351 echinacoside_qt 82854-37-3 5281771 CHEMBL510539 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT10089 MOL008876 itcm_i_6351 6352 Δ-elemene 20307-84-0 12309449 CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C 0 SMIT00428 TCMID_I_6742 MOL000925|MOL004237 itcm_i_6352 6353 dmbq 530-55-2 68262 CHEMBL448515 COC1=CC(=O)C=C(C1=O)OC COC1=CC(=O)C=C(C1=O)OC 0 SMIT06890 MOL005080 itcm_i_6353 6354 3bata-hydroxy-2-oxofriedelan-29alpha-carboxylic acid C[C@H]1CC(=O)CC2[C@]1(C)CCC4[C@@]2(C)CCC5(C)C3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C 0 cf_7030 TCMID_I_27113 itcm_i_6354 6355 9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one 586435 CCOC12CCC3CCCCC3(C1)C(=O)O2 CCOC12CCC3CCCCC3(C1)C(=O)O2 0 SMIT04778 MOL002559 itcm_i_6355 6356 solavetivone 54878-25-0 442399 CHEMBL465907 C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C CC1CC(=O)C=C(C12CCC(C2)C(=C)C)C 0 SMIT09971 TCMID_I_20054 MOL008739 itcm_i_6356 6357 coenzyme q0 605-94-7 69068 CHEMBL1812772 CC1=CC(=O)C(=C(C1=O)OC)OC CC1=CC(=O)C(=C(C1=O)OC)OC 0 SMIT13745 MOL013040 itcm_i_6357 6358 olean-3-one CC5(C)CCC4(C)CC[C@]3(C)C(CC[C@@H]2C1(C)CCC(=O)C(C)(C)[C@H]1CCC23C)[C@H]4C5 0 SMIT13571 MOL012843 itcm_i_6358 6359 soyasaponin i 51330-27-9 122097 CHEMBL511016 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT03003 TCMID_I_20111 MOL000393 itcm_i_6359 6360 5-methoxy-1,7-diphenyl-3-heptanone 103947-71-6 5319430 CHEMBL240485 COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2 COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2 2 SMIT04773 TCMID_I_13914 MOL002554 itcm_i_6360 6361 danshensuan b 115939-25-8 11629084 CHEMBL3747259 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 SMIT14891 TCMID_I_4630 itcm_i_6361 6362 acetonylevodiamine CC(=O)C[C@@]35c2[nH]c1ccccc1c2CCN3C(=O)c4ccccc4N5C 3 SMIT14113 cf_5335 TCMID_I_114 itcm_i_6362 6363 l-proline itcm_i_6363 6364 ikshusterol 34427-61-7 161816 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 SMIT06360 TCMID_I_10965 MOL004436 itcm_i_6364 6365 ethyl 2-methyllactate 80-55-7 6653 CCOC(=O)C(C)(C)O CCOC(=O)C(C)(C)O 0 SMIT11730 MOL010728 itcm_i_6365 6366 4-[(1s)-1-hydroxy-2-methylaminoethyl]phenol 532-80-9 667452 CNC[C@H](C1=CC=C(C=C1)O)O CNCC(C1=CC=C(C=C1)O)O 1 SMIT05965 MOL003970 itcm_i_6366 6368 oleracein d 21574475 CHEMBL3739685 COC1=C(C=CC(=C1)/C=C/C(=O)N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)C=CC(=O)N2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O 2 SMIT16991 TCMID_I_16067 itcm_i_6368 6369 dimethyl 3-methyl-heptanedioate [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11264 MOL010201 itcm_i_6369 6370 nantenin 242895 197001 CHEMBL179440 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC 2 SMIT05939 MOL003939 itcm_i_6370 6371 (e)-3-[4-[(1r,2r)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methylol-ethoxy]-3-methoxy-phenyl]acrolein 21582571 CHEMBL2430311 COC1=C(C=CC(=C1)/C=C/C=O)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O 2 SMIT09556 MOL008240 itcm_i_6371 6372 cyclo-(ile-val) 12086127 CHEMBL1957403 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C 0 SMIT14853 TCMID_I_4500 itcm_i_6372 6373 paniculide b 21764-33-0 101289823 CC(=CCCC1=C2[C@H](C[C@@]3([C@H]([C@H]2O)O3)CO)OC1=O)C CC(=CCCC1=C2C(CC3(C(C2O)O3)CO)OC1=O)C 0 SMIT17102 TCMID_I_16598 MOL008215 itcm_i_6373 6374 (1s,5s)-7,7-dimethyl-2-methylenebicyclo[3.1.1]hept-3-ene 4080-46-0 6427476 CC1(C2CC1C(=C)C=C2)C CC1(C2CC1C(=C)C=C2)C 0 SMIT04412 MOL002108 itcm_i_6374 6375 aralia cerebroside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09365 TCMID_I_36422 MOL008027 itcm_i_6375 6376 dictamnusine 24799851 CHEMBL402945 C[C@@H]1[C@H](CC[C@@]2(C1=C(C(=O)O[C@H]2C3=COC=C3)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1C(CCC2(C1=C(C(=O)OC2C3=COC=C3)O)C)OC4C(C(C(C(O4)CO)O)O)O 1 SMIT07905 TCMID_I_30506 MOL006256 itcm_i_6376 6377 amoenin a3 5742687 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT04888 TCMID_I_1069 MOL002692 itcm_i_6377 6378 oleoyl danshenxinkun a 10415411 CHEMBL473262 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O CCCCCCCCC=CCCCCCCCC(=O)OCC(C)C1=C(C2=C(C3=CC=CC(=C3C=C2)C)C(=O)C1=O)O 2 SMIT16986 cf_1873 TCMID_I_16062 itcm_i_6378 6380 .beta.-fenchyl acetate, exo- 76109-40-5 156660 CC(=O)O[C@@H]1[C@]2(CC[C@H](C2)C1(C)C)C CC(=O)OC1C(C2CCC1(C2)C)(C)C 0 SMIT04739 MOL002520 itcm_i_6380 6382 sennoside a 81-27-6 73111 CHEMBL2368547 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT04623 TCMID_I_19734 MOL002368 itcm_i_6382 6383 p-toluyl chloride 874-60-2 13405 CHEMBL3561345 CC1=CC=C(C=C1)C(=O)Cl CC1=CC=C(C=C1)C(=O)Cl 1 SMIT11763 MOL010767 itcm_i_6383 6384 capillarol 107140-61-4 100951833 CC(=CC(=O)C1=C(C=CC(=C1)/C=C/C(=O)OC)O)C CC(=CC(=O)C1=C(C=CC(=C1)C=CC(=O)OC)O)C 1 SMIT09390 MOL008056 itcm_i_6384 6385 julibroside j24 C=C[C@](C)(O)CC/C=C(CO)/C(=O)O[C@H]%13[C@H](O)CO[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%12C[C@]%11(C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C)[C@H](O)C[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C(O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)[C@@H]%13O 0 cf_2752 TCMID_I_11935 itcm_i_6385 6386 delphinidin-3-monoglucoside 6906-38-3 165558 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-] 3 SMIT10809 TCMID_I_30850 MOL009721 itcm_i_6386 6387 resveratrol-4'-o-Β-d-glucoside 57397235 CHEMBL1939432 C1=CC(=CC=C1/C=C\C2=C(C(=CC(=C2)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT17434 TCMID_I_18635 itcm_i_6387 6388 tetrahydropalmatine TCMID_I_21061 MOL006420 itcm_i_6388 6389 2-methylbenzoxazol 95-21-6 7225 CC1=NC2=CC=CC=C2O1 CC1=NC2=CC=CC=C2O1 2 SMIT04468 MOL002171 itcm_i_6389 6390 vobasine 2134-83-0 5281415 C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C 2 cf_3979 TCMID_I_22586 itcm_i_6390 6391 anemoside?b4 itcm_i_6391 6392 danshenol b 189308-09-6 3083515 CHEMBL2261307 C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O 1 SMIT08589 TCMID_I_4627 MOL007081 itcm_i_6392 6393 (2,5-dioxo-4-imidazolidinyl)carbamic acid O=C(O)N[C@H]1NC(=O)NC1=O 0 cf_4754 TCMID_I_25824 MOL003215 itcm_i_6393 6394 inositol c,isovaleric acid 87-89-8 892 CHEMBL278373 C1(C(C(C(C(C1O)O)O)O)O)O C1(C(C(C(C(C1O)O)O)O)O)O 0 cf_168 itcm_i_6394 6395 2-butenoic acid,4-nitrophenyl ester 35665-90-8 549513 CC=CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-] CC=CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-] 1 SMIT12525 MOL011654 itcm_i_6395 6396 pukeenside SMIT19452 TCMID_I_31862 itcm_i_6396 6397 2,3,4,7,-tetramethoxyxanthone-1-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranoside 71745141 CHEMBL2409391 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C(=CC(=C5OC)OC)OC 3 SMIT19501 TCMID_I_32048 itcm_i_6397 6398 2-oxo-calarene CC3CC(=O)/C=C\2C(OO)CC1C([C@]1(C)C)C23C 0 SMIT13141 MOL012383 itcm_i_6398 6399 l-pantolactone 5405-40-3 736053 CC1(COC(=O)[C@H]1O)C CC1(COC(=O)C1O)C 0 SMIT12248 MOL011326 itcm_i_6399 6400 d-mandelonitrile 10020-96-9 9548674 C1=CC=C(C=C1)[C@H](C#N)O C1=CC=C(C=C1)C(C#N)O 1 SMIT03762 MOL001321 itcm_i_6400 6401 patulitrin 5320435 CHEMBL480855 COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT13727 TCMID_I_25366 MOL013021 itcm_i_6401 6402 methyl pseudolarate a 82508-33-6 91885219 CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)OC CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)OC 0 cf_5243 TCMID_I_14694 itcm_i_6402 6403 beta-cis-ocimene 3338-55-4 5320250 CC(=CC/C=C(/C)\C=C)C CC(=CCC=C(C)C=C)C 0 SMIT19400 TCMID_I_31735 itcm_i_6403 6404 isocupressicacid 1909-91-7 6438138 CHEMBL511193 C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C 0 SMIT16019 TCMID_I_11355 itcm_i_6404 6405 l-menthone 14073-97-3 26447 CHEMBL276311 C[C@@H]1CC[C@H](C(=O)C1)C(C)C CC1CCC(C(=O)C1)C(C)C 0 SMIT03256 MOL000715 itcm_i_6405 6406 trigonelline TCMID_I_21646 itcm_i_6406 6407 cniforin a 40563-28-8 15553295 CC(C)C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C 2 SMIT05652 TCMID_I_26684 MOL003606 itcm_i_6407 6408 l-erythro-isocitric acid 1187-17-3 439238 C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O C(C(C(C(=O)O)O)C(=O)O)C(=O)O 0 SMIT07132 MOL005358 itcm_i_6408 6409 20-(s)-ginsenoside-rg3_qt 14197-60-5 9918693 CHEMBL398412 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT07070 MOL005288|MOL011454 itcm_i_6409 6410 erythrosyringoylglycerol 8-o-Β-d-glucoside_qt 14237631 CHEMBL3400305 COC1=CC(=CC(=C1O)OC)[C@H]([C@H](CO)O)O 1 SMIT13718 MOL013011 itcm_i_6410 6411 947-59-1 947-59-1 636457 CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CC[C@@H]3C(C)C)C CC1=CCC2C3C1C2(CCC3C(C)C)C 0 SMIT04956 MOL002768 itcm_i_6411 6412 3Α,21Α,22Α,28-tetrahydroxyolean-12-ene-28-o-Β-d-xylopyranoside_qt CC6(C)C[C@H]5/C3=C/C[C@H]2C1(C)CCC(O)C(C)(C)C1CCC24CC34CC[C@]5(CO)C(O)C6O 0 SMIT12579 MOL011710 itcm_i_6412 6413 tuberostemoninol 388031 CC[C@H]1C2C([C@H](C(=O)O2)C)[C@@]3([C@@]14CCCCN(C4=O)[C@@H](C3)[C@@H]5C[C@@H](C(=O)O5)C)O CCC1C2C(C(C(=O)O2)C)C3(C14CCCCN(C4=O)C(C3)C5CC(C(=O)O5)C)O 0 SMIT10510 MOL009369 itcm_i_6413 6414 st5437276 11194554 COC1=C(C=C(C(=C1)C=O)O)O 1 SMIT05098 MOL002949 itcm_i_6414 6415 ponicidin 52617-37-5 92043456 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CCC([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C 0 cf_2084 TCMID_I_17703 itcm_i_6415 6416 (+)-alpha-funebrene 50894-66-1 6552024 C[C@@H]1CC[C@@H]2[C@@]13CC=C([C@@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT04400 MOL002096 itcm_i_6416 6417 1,6-dicyclohexylhexane 1610-23-7 123123 C1CCC(CC1)CCCCCCC2CCCCC2 C1CCC(CC1)CCCCCCC2CCCCC2 0 SMIT05151 MOL003007 itcm_i_6417 6418 [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 61303-13-7 6476333 CHEMBL504873 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT02817 MOL000159 itcm_i_6418 6419 glyceryl trilinoleate 537-40-6 5322095 CHEMBL3343985 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC 0 SMIT09447 MOL008119 itcm_i_6419 6420 1,3,4,6-tetra-o-galloyl-Β-d-glucose C=[O+][C@]6(C)CCC1C(=C)C/C=C\C=C1\C(=O)*[C@H](OC(C)=O)C23O[C@]47C2C3[C@@H](OC(C)=O)C(COC(C)=O)C4(COC(C)=O)[C@H](OC(C)=O)[O+3]8(=COC(=O)c5ccoc5)C(OC6=O)[C@@]78C 1 SMIT07961 MOL006318 itcm_i_6420 6421 (-)-alpha-n-methylcanadine 47474-49-7 C[N+]12CCc3cc4c(cc3C1Cc5ccc(c(c5C2)OC)OC)OCO4 2 SMIT06152 MOL004190 itcm_i_6421 6422 timosaponin a-iii_qt 41059-79-4 71306914 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06441 MOL004530 itcm_i_6422 6423 (1r,4r,5s)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone 76231-76-0 10931629 CHEMBL3277899 CC1[C@H]2C[C@]2(CC1=O)C(C)C CC1C2CC2(CC1=O)C(C)C 0 SMIT08965 MOL007555 itcm_i_6423 6424 soyasaponin v 15608234 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C 0 SMIT13992 TCMID_I_20113 MOL013328 itcm_i_6424 6425 isoacolamone 39012-15-2 71587143 CC1=CCC[C@]2([C@H]1C(=O)[C@@H](CC2)C(C)C)C CC1=CCCC2(C1C(=O)C(CC2)C(C)C)C 0 SMIT04138 TCMID_I_11190 MOL001775 itcm_i_6425 6426 cyclohexene 110-83-8 8079 CHEMBL16396 C1CCC=CC1 C1CCC=CC1 0 SMIT07649 TCMID_I_25141 MOL005966 itcm_i_6426 6427 n-butyl-Β-d-fructopyronoside 50914217 CCCCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO 0 SMIT04190 MOL001836 itcm_i_6427 6428 8-hydroxy-2-methoxy-1,6-dimethyl-5-ethenyl-9,10-dihydrophenanthrene CC8OC(OC7C(O)C(O)C(OCC6OC(OC(=O)C45CCC1(C)/C(=C\C(O)C3(C)C1CCC2C(C)(C)C(O)CCC23C)C4CC(C)(C)C(=O)C5)C(O)C(O)C6O)OC7CO)C(O)C(O)C8O 0 SMIT09267 MOL007917 itcm_i_6428 6429 a6+ CC(=O)OCc3ccc(c2ccc(c1cccs1)s2)s3 3 SMIT08018 TCMID_I_29554 MOL006383 itcm_i_6429 6430 furfuranol 98-00-0 7361 CHEMBL308187 C1=COC(=C1)CO C1=COC(=C1)CO 1 SMIT08303 MOL006735 itcm_i_6430 6431 spinoside a 119626-74-3 5281325 CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CC3(C4CC=C5C(C4(CCC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C 0 SMIT09704 TCMID_I_20155 MOL008406|MOL012537 itcm_i_6431 6432 (9s)-9-methylnonadecane 11161863 CCCCCCCCCC[C@@H](C)CCCCCCCC CCCCCCCCCCC(C)CCCCCCCC 0 SMIT13909 MOL013226 itcm_i_6432 6433 lathyrol-3,15-diacetate-5-nicotinate C=C2CC[C@H]4[C@@H](/C=C(C)/C(=O)[C@@]1(OC(C)=O)C[C@H](C)[C@H](COC(C)=O)[C@@H]1[C@@H]2OC(=O)c3cccnc3)C4(C)C 1 SMIT16253 cf_4461 TCMID_I_12540 itcm_i_6433 6434 5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene 5319432 CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)OC 2 cf_1988 TCMID_I_13917 MOL007905 itcm_i_6434 6435 lfa 112-95-8 8222 CCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC 0 SMIT03377 MOL000868 itcm_i_6435 6436 strictosamide_qt 23141-25-5 10345799 CHEMBL4438424 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 2 SMIT09751 MOL008462|MOL013219 itcm_i_6436 6437 licoricesaponin d3 131752373 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O 0 SMIT16288 cf_2384 TCMID_I_12780 itcm_i_6437 6438 alisol a 24-acetate 18674-16-3 76336194 CHEMBL3121587 C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O CC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O 0 SMIT02366 TCMID_I_24970 itcm_i_6438 6439 [(3s,4r,5r)-5-[[(2r,3s,4s,5r,6s)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate 9986231 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 2 SMIT04577 MOL002312 itcm_i_6439 6440 heracleifolinoside c_qt CC5C[C@@H](C(O)[C@](C)(C)O)OC6(O)C(O)C4(C)/C2=C/CC1C(C)(C)C(O)CCC13C[C@@]23CCC4(C)[C@@H]56 0 SMIT12847 MOL012033 itcm_i_6440 6441 yadanzioside f 95258-11-0 72955 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09413 TCMID_I_22849 MOL008085 itcm_i_6441 6442 Α-asarone 636750 COC1=CC(=C(C=C1CC=C)OC)OC 1 SMIT14389 TCMID_I_1834 itcm_i_6442 6443 [(1r,2r,5r)-2-isopropyl-5-methyl-cyclohexyl] acetate 20777-36-0 27867 CHEMBL254585 CC1CCC(C(C1)OC(=O)C)C(C)C CC1CCC(C(C1)OC(=O)C)C(C)C 0 SMIT04698 MOL002471 itcm_i_6443 6444 thalifaramine 105437-16-9 [H][C@@]57Cc1c(cc(OC)c(OC)c1Oc4ccc(C[C@H]3c2cc(O)c(OC)cc2CCN3C)cc4)c6c(OC)c(OC)cc(CCN5C)c67 4 SMIT10036 MOL008814 itcm_i_6444 6445 10,15-epoxy-11(15->1)-abeo-10-deacelybaccatin iii 5317129 CC1=C2C3C(=O)[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@]2(C[C@@H]1O)C(O3)(C)C)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)O)C 1 SMIT18967 TCMID_I_25788 itcm_i_6445 6446 thujopsadiene 6428961 CC1=CCC2(CC=CC(C23C1C3)(C)C)C CC1=CCC2(CC=CC(C23C1C3)(C)C)C 0 SMIT04331 TCMID_I_21335 MOL002010|MOL002054 itcm_i_6446 6447 7-methyl esculetin 5280460 CHEMBL71851 COC1=C(C=C2C(=C1)C=CC(=O)O2)O 2 SMIT19363 TCMID_I_31618 itcm_i_6447 6448 cartormin 131751684 C1C(C(C(O1)C2=CC3=C(N2)C(C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O C1C(C(C(O1)C2=CC3=C(N2)C(C(=O)C(=C3O)C(=O)C=CC4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O 2 SMIT14589 TCMID_I_3226 itcm_i_6448 6449 (6r)-6-[(1r)-2-hydroxy-1-[(8s,9s,10r,13s,14s,17r)-1-keto-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-3-methylol-5,6-dihydropyran-2-one 14428178 CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO 0 SMIT12382 MOL011497 itcm_i_6449 6450 6-hmpec 125092-36-6 130350 CHEMBL4454964 COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O 3 SMIT11542 MOL010498 itcm_i_6450 6451 ent-2α,15,16,19-tetrahydroxypimar-8(14)-ene C[C@@]3([C@H](O)CO)/C=C\2CC[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]1(C)[C@@H]2CC3 0 cf_5498 TCMID_I_21133 itcm_i_6451 6452 isohumbertiol-3-o-{Α-l-rhamnopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-[Α-l-rhamnopyranosyl(1?)]}-Β-d-glucopyranoside C=CC[C@@H]\1/C=C(C)\CCC1=C(C)/C.CCOO[C@@H]1OC(CO)C(O)C(O)[C@@H]1OC3OC(C)[C@H](O[C@H]2OC(C)C(O)C(O)C2O)C(O)C3O 0 SMIT13337 MOL012593 itcm_i_6452 6453 propapyriogenina2 72933-74-5 441942 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C CC1(CC2C3=CC(C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)O)C 0 SMIT09345 MOL008007 itcm_i_6453 6454 dehydrodiscretamine 89560-99-6 102316663 COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O 1 SMIT08061 TCMID_I_35627 MOL006447 itcm_i_6454 6455 tetramethoxyluteolin 855-97-0 631170 CHEMBL327340 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC 3 SMIT09236 MOL007879 itcm_i_6455 6456 4,8-dimethyltridecane 55030-62-1 41306 CCCCCC(C)CCCC(C)CCC CCCCCC(C)CCCC(C)CCC 0 SMIT06496 MOL004606 itcm_i_6456 6457 balsaminasterol SMIT02099 TCMID_I_24340 itcm_i_6457 6458 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)-(1e,6e)-1,6-heptadiene-3,5-dione C[C@H]4O[C@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@@H](O)[C@H](O)[C@H]4O 3 SMIT06235 MOL004290 itcm_i_6458 6459 epoxyartannuinic acid SMIT02084 TCMID_I_24313 itcm_i_6459 6460 2-aminoimidazole 7720-39-0 82140 CHEMBL291627 C1=CN=C(N1)N 1 SMIT12523 cf_6468 TCMID_I_40043 MOL011652 itcm_i_6460 6461 1-(2'-γ-pyranone)-6-caffeoyl-α-d-pyranoglucose O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]3O[C@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@@H]3O 2 cf_1996 TCMID_I_18240 itcm_i_6461 6462 alpha-d-glucuronic acid 70021-34-0 444791 [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O C1(C(C(OC(C1O)O)C(=O)O)O)O 0 SMIT13985 MOL013319 itcm_i_6462 6463 curculigosaponin a 101618894 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O 0 SMIT06109 MOL004143 itcm_i_6463 6464 nortangeretin 577-26-4 96506 CHEMBL234338 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O 3 SMIT06772 MOL004939 itcm_i_6464 6465 senkyunolide b 93236-67-0 5281559 CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT12636 TCMID_I_19717 MOL011784 itcm_i_6465 6466 (e)-3-(2,4-dimethylphenyl)acrylic acid 1685-80-9 13809865 CC1=CC(=C(C=C1)/C=C/C(=O)O)C CC1=CC(=C(C=C1)C=CC(=O)O)C 1 SMIT05616 MOL003564 itcm_i_6466 6467 alloaromadendrene 109119-91-7 91354 CC1CCC2C1C3C(C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT00725 TCMID_I_928 MOL008035|MOL011009 itcm_i_6467 6468 26-o-Β-d-glucopyranosyl-3Β,26-dihydroxy-5-cholesten-16,22-dioxo-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10590 MOL009465 itcm_i_6468 6469 glucose ,d-glucose 508-09-8 10071029 CHEMBL517609 C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)C5(C)C)C CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C 0 SMIT08762 MOL007296 itcm_i_6469 6470 gibberellin 28281 6466 CHEMBL1232952 C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O 0 SMIT07021 TCMID_I_23128 MOL005236 itcm_i_6470 6471 acacetin-(1?)-o-Α-l-rhamnosy1-6-c-Β-d-glucopyranoside CC6(C)CC[C@]5(C(=O)O)CC[C@@]14C[C@]13CC[C@@H]2[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)C3C/C=C4/C5C6 0 SMIT12281 MOL011362 itcm_i_6471 6472 nortrachelogenin-5'-c-β-d-glucopyranoside COc4cc(C[C@H]1COC(=O)[C@]1(O)Cc3cc(OC)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3)ccc4O 2 cf_3972 TCMID_I_15798 itcm_i_6472 6473 sen-byakangelicol 156995 CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)OCC5C(O5)(C)C)C 3 SMIT00620 cf_652 TCMID_I_19689 MOL005807 itcm_i_6473 6474 new triterpennoid glycoside C[C@@H]%11O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]7CC[C@]6(C)/C5=C/C=C\4[C@@H]1CC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]4(C)[C@]5(C)CC[C@H]6[C@@]7(C)CO)O[C@@H]8CO)[C@@H]9O)[C@H](O[C@@H]%10OC[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]%11O 0 cf_3385 TCMID_I_15511 itcm_i_6474 6475 (+)-pinoresinol-di-o-beta-d-glucoside 102277948 COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 SMIT19438 TCMID_I_31815 itcm_i_6475 6476 dl-demethylcoclaurine 5843-65-2 114840 CHEMBL19344 C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2 SMIT18586 TCMID_I_24322 itcm_i_6476 6477 methyl 8beta,9alpha-dihydroganoderate j 139583646 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12217 TCMID_I_27689 MOL011294 itcm_i_6477 6478 yadanzioside k_qt 101559-98-2 134715121 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09424 MOL008096 itcm_i_6478 6479 frucose SMIT18435 TCMID_I_23781 itcm_i_6479 6480 cedrene-v6 605018 CC1=C2CCC(C2CCC1(C)C)(C)C=C CC1=C2CCC(C2CCC1(C)C)(C)C=C 0 SMIT12978 MOL012184 itcm_i_6480 6481 isosilybin 72581-71-6 3085830 COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT08888 MOL007456 itcm_i_6481 6482 protocatechualdehyde TCMID_I_23265 MOL001452 itcm_i_6482 6483 pseudostrychnine 465-62-3 21723446 CHEMBL2164943 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O 1 SMIT05498 TCMID_I_18056 MOL003425 itcm_i_6483 6484 (4e)-4-[(e)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one 13215-88-8 107631 CC=CC=C1C(=CC(=O)CC1(C)C)C CC=CC=C1C(=CC(=O)CC1(C)C)C 0 SMIT06602 MOL004742 itcm_i_6484 6485 m-bis(m-phenoxyphenoxy)benzene 2455-71-2 75565 C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5 C1=CC=C(C=C1)OC2=CC(=CC=C2)OC3=CC(=CC=C3)OC4=CC=CC(=C4)OC5=CC=CC=C5 5 SMIT11536 MOL010490 itcm_i_6485 6486 plantainoside d_qt 147331-98-4 9986606 CHEMBL452413 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT09181 MOL007815 itcm_i_6486 6487 (5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one 2214 CHEMBL346919 CC(=O)C1=CC(=C(C=C1)O)OC 1 SMIT14115 TCMID_I_135 itcm_i_6487 6488 (1r,4s,4ar)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1h-naphthalene 54324-03-7 15694800 C[C@@H]1CC[C@H](C2=CC(=C)CC[C@H]12)C(C)C CC1CCC(C2=CC(=C)CCC12)C(C)C 0 SMIT05148 MOL003004 itcm_i_6488 6489 cyclopseudo-hypericin O=c1c8c(O)cc(O)c9c6c(O)c(I)c(O)c5c(=O)c4c(O)cc3ccc2cc(O)c1c7c2c3c4c(c56)c7c89 9 SMIT05434 MOL003351 itcm_i_6489 6490 (s)-cis-verbenol 18881-04-4 87839 CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O CC1=CC(C2CC1C2(C)C)O 0 SMIT13157 MOL012400 itcm_i_6490 6491 mutatochrome 515-06-0 5281246 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)C 0 SMIT04530 cf_3798 TCMID_I_15127 MOL002251 itcm_i_6491 6492 abruslactone a 44575701 CHEMBL484855 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C 0 cf_7035 TCMID_I_30 itcm_i_6492 6493 esculentoside l1 163658-56-8 101920261 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 SMIT05851 MOL003835 itcm_i_6493 6494 physcion-9-o-beta-d-glucopyranoside_qt COc3c(C)c(O)c2c(=O)c1c(O)cccc1c(=O)c2c3O 2 SMIT04536 MOL002258 itcm_i_6494 6495 (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-[[(2r,3r,4s,5s,6s)-4,5-dihydroxy-6-methyl-3-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12, 27013-91-8 73296 CHEMBL447565 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 SMIT11415 MOL010359 itcm_i_6495 6496 3-(2-hydroxyphenyl)quinazolin-4-one 3977-51-3 611001 C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O 3 SMIT04128 MOL001763 itcm_i_6496 6497 3-methoxy-5-acetyl-31-tritriacontene 5319397 CCC(CC(CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C)C(=O)C)OC 0 cf_5562 TCMID_I_13828 MOL012164 itcm_i_6497 6498 rugosin g COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2C(=O)OC[C@H]%20CC(OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c5cc(O)c(O)c(O)c5Oc%19cc%18C(=O)OC[C@@H]%16O[C@@H](OC(=O)c6cc(O)c(O)c(O)c6Oc%13cc%12C(=O)OC[C@@H]%10O[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@@H](OC(=O)c8cc(O)c(O)c(O)c8)C(OC(=O)c9cc(O)c(O)c(O)c9)[C@@H]%10OC(=O)c%11cc(O)c(O)c(O)c%11c%12c(O)c%13O)[C@@H](OC(=O)c%14cc(O)c(O)c(O)c%14)[C@@H](OC(=O)c%15cc(O)c(O)c(O)c%15)[C@@H]%16OC(=O)c%17cc(O)c(O)c(O)c%17c%18c(O)c%19O)O%20 15 SMIT17519 cf_4201 TCMID_I_19045 itcm_i_6498 6499 chrysophanol 8-o-beta-d-(6'-o-malontl) glucopyranoside SMIT19138 TCMID_I_30778 itcm_i_6499 6500 l-bornyl acetate 5655-61-8 93009 CHEMBL3186761 CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT02844 TCMID_I_35446 MOL000196 itcm_i_6500 6501 crassicauline a 79592-91-9 157539 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC 1 SMIT06615 TCMID_I_4211 MOL004756 itcm_i_6501 6502 yomogi alcohol a 26127-98-0 5315406 CC(C)(C=C)/C=C/C(C)(C)O 0 SMIT18267 TCMID_I_22906 itcm_i_6502 6503 β-sitosteryl glucoside 3'-o-heptadecoicate CCCCCCCCCCCCCCCCC(=O)O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@]3(C)[C@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]23)C4)[C@@H]5O 0 cf_4765 TCMID_I_19980 itcm_i_6503 6504 ophiopogonin d 945619-74-9 46173859 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 0 cf_4101 TCMID_I_16136 itcm_i_6504 6505 moslosooflavone 3570-62-5 188316 CHEMBL2235239 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC 3 SMIT09523 MOL008206 itcm_i_6505 6506 2Α-hydroxypomolic acid C/C(C)=C\C=C\[C@@H](C)[C@H]3CC[C@H]4[C@@H]2/C=C\[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT07555 MOL005856 itcm_i_6506 6507 7,8-didehydro-27-deoxyactein_qt 214146-75-5 72941763 C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12836 MOL012021 itcm_i_6507 6508 (4as,6ar,6as,6br,8ar,10s,12ar,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 89412-79-3 174742 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O 0 SMIT03115 MOL000544 itcm_i_6508 6509 tetradecane,2,6,10-trimethyl 14905-56-7 85785 CCCCC(C)CCCC(C)CCCC(C)C CCCCC(C)CCCC(C)CCCC(C)C 0 SMIT07278 MOL005532 itcm_i_6509 6510 (4e,6e)-octa-4,6-dien-3-one CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10939 MOL009857 itcm_i_6510 6511 pingbeisaponin C[C@H]1CO[C@]8(C[C@H]1C)O[C@H]7C[C@H]6[C@@H]5C/C=C\4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3C)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C 0 SMIT00773 cf_4439 TCMID_I_17369 MOL010185 itcm_i_6511 6512 proglobeflowery acid 146367-85-3 132759 CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C 1 SMIT08736 TCMID_I_17888 MOL007268 itcm_i_6512 6513 palmatic acid 10889 CHEMBL2106073 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC 0 SMIT18447 TCMID_I_23836 itcm_i_6513 6514 shionoside a CC2(C)[C@@H]1CC[C@@H](C1)[C@@H]2CO[C@@H]4O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O 0 SMIT17703 cf_6255 TCMID_I_19816 itcm_i_6514 6515 phellandrene 99-83-2 7460 CHEMBL3188459 CC1=CCC(C=C1)C(C)C CC1=CCC(C=C1)C(C)C 0 SMIT18646 TCMID_I_24540 itcm_i_6515 6516 1-decyne 764-93-2 12997 CCCCCCCCC#C CCCCCCCCC#C 0 SMIT10002 MOL008778 itcm_i_6516 6517 (24r)-methylcholest-4-ene and (24r)-ethylcholest-4-ene 79897-60-2 [H][C@]3([C@H](C)CCC(C)C(C)C)CC[C@@]4([H])[C@]2([H])CC/C1=C/CCC[C@]1(C)[C@@]2([H])CC[C@]34C 0 SMIT09990 MOL008765 itcm_i_6517 6518 (8s)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one 3804-70-4 92201 CHEMBL201152 CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 SMIT05655 MOL003609 itcm_i_6518 6519 cimigenol-3-o-beta-d-xylopyranoside 16088242 CHEMBL218613 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O 0 SMIT18548 TCMID_I_24184 itcm_i_6519 6520 7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin CCO[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)C(C)(C)O 2 SMIT04775 TCMID_I_31538 MOL002556 itcm_i_6520 6521 cyasterone TCMID_I_4454 itcm_i_6521 6522 alpha-terthienyl methyl acetate 5321832 CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3 3 SMIT05469 MOL003391 itcm_i_6522 6523 2Α,3Α,24-trihydroxy olean-12 en-28 oic acid 51922488 C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C 0 SMIT13120 MOL012357 itcm_i_6523 6524 prosapogenin cp8a 904684-90-8 21669951 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 SMIT17337 TCMID_I_17934 itcm_i_6524 6525 Α-teresantalicacid 562-66-3 5321816 CC1(C2CC3C1(C3C2)C)C(=O)O 0 SMIT17865 TCMID_I_20956 itcm_i_6525 6526 3-o-feruloylquinic acid 1899-29-2 9799386 CHEMBL3526659 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O 1 SMIT13888 TCMID_I_30959 MOL013202 itcm_i_6526 6527 diallyl 592-42-7 11598 CHEMBL31747 C=CCCC=C C=CCCC=C 0 SMIT13730 MOL013024 itcm_i_6527 6528 baimuxinal 86408-21-1 135215 CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O 0 cf_1287 TCMID_I_2111 MOL010503 itcm_i_6528 6529 pentadecane,2,6,10-trimethyl 3892-00-0 19775 CCCCCC(C)CCCC(C)CCCC(C)C CCCCCC(C)CCCC(C)CCCC(C)C 0 SMIT07275 MOL005529 itcm_i_6529 6530 propyl chloroacetate 5396-24-7 79378 CCCOC(=O)CCl CCCOC(=O)CCl 0 SMIT13611 MOL012885 itcm_i_6530 6531 tetradecenoic acid c SMIT19491 TCMID_I_32015 itcm_i_6531 6532 eicosyl ferulate 133882-79-8 6440080 CHEMBL3588938 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT07428 TCMID_I_6728 MOL005704 itcm_i_6532 6533 akridin 260-94-6 9215 CHEMBL39677 C1=CC=C2C(=C1)C=C3C=CC=CC3=N2 C1=CC=C2C(=C1)C=C3C=CC=CC3=N2 3 SMIT02724 MOL000038 itcm_i_6533 6534 leonurine 24697-74-3 161464 CHEMBL1290284 COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N 1 SMIT03865 cf_5875 TCMID_I_12641 MOL001445 itcm_i_6534 6535 (e)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 961-29-5 638278 CHEMBL129795 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O 2 SMIT08195 MOL006603 itcm_i_6535 6536 (2e,6s)-2,6-dimethylocta-2,7-diene-1,6-diol 64142-78-5 188028 CC(=CCCC(C)(C=C)O)CO CC(=CCCC(C)(C=C)O)CO 0 SMIT13931 MOL013252 itcm_i_6536 6537 6alpha-methyl-2alpha,6beta-dihydroxymethyl-bicyclo[3.1.1]heptane 21631096 C[C@]1([C@H]2CC[C@H]([C@@H]1C2)CO)CO 0 SMIT19356 TCMID_I_31589 itcm_i_6537 6538 kryptoxanthin 472-70-8 5281235 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C 0 SMIT05195 MOL003059 itcm_i_6538 6539 ardisiamamilloside c 310396-63-5 [H][C@@]9(O[C@@H]1[C@@H](O)C(O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C\3[C@]2([H])C[C@@](C)(CO)CC[C@]2([H])[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])C6(C)C)C(O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O 0 SMIT11971 MOL011013 itcm_i_6539 6540 dimethylthiourea 534-13-4 2723631 CHEMBL3189044 CNC(=S)NC CNC(=S)NC 0 SMIT09669 MOL008364 itcm_i_6540 6541 trans-p-menthane-1Α,2Β,8-triol SMIT16460 TCMID_I_13732 itcm_i_6541 6542 16Α,23,28,30-tetrahydroxyolean-11,13(18)-dien-3Β-yl-Β-d-glucopyranosyl-(1?)-Β-d-fucopyranoside SMIT17914 TCMID_I_21123 itcm_i_6542 6543 plocoside b 101682681 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]([C@@H]6C(C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)C)O)OC)O CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)OC7C(C(C(C(O7)C)O)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)C)O)OC)O 0 cf_5628 TCMID_I_17552 itcm_i_6543 6544 pol 71-23-8 1031 CHEMBL14687 CCCO CCCO 0 SMIT13004 MOL012215 itcm_i_6544 6545 3,4-dihydroxybenzyl alcohol-4-glucoside 11972338 C1=CC(=C(C=C1CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT14037 TCMID_I_5768 MOL013385 itcm_i_6545 6546 1-o-feruloylglycerol 11311691 COC1=C(C=CC(=C1)/C=C/C(=O)OCC(CO)O)O COC1=C(C=CC(=C1)C=CC(=O)OCC(CO)O)O 1 SMIT10574 MOL009446 itcm_i_6546 6547 quinicacid 6508 CHEMBL465398 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O 0 SMIT17407 TCMID_I_18406 itcm_i_6547 6548 isorhamnetin-glu C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08883 TCMID_I_28241 MOL007445 itcm_i_6548 6549 4-[Β-d-xylopyranosyl-(1?)-0-b-d-glucopyranosyloxy]-1-(2-nitroethyl)benzene [C@H]1([C@H]([C@@H](O[C@H]1O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1=CC=C(C=C1)CC[N](=O)[O-])O)O)O)O)O SMIT12278 MOL011359 itcm_i_6549 6550 26-o-Β-d-glucopyranosyl-3Β,26-dihydroxy-cholestan-16,22-dioxo-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10596 MOL009471 itcm_i_6550 6551 hydroxytanshinone 18887-18-8 5318349 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O 2 SMIT02196 TCMID_I_24587 itcm_i_6551 6552 schizonepetoside d_qt C=C(CO)[C@@H]1CCC(C)CC1=O 0 SMIT12700 MOL011853 itcm_i_6552 6553 galacturonic acid 25990-10-7 439215 [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O C1(C(C(OC(C1O)O)C(=O)O)O)O 0 SMIT12308 MOL011392 itcm_i_6553 6554 coelogin 82358-31-4 442697 COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC 2 SMIT09696 TCMID_I_3889 MOL008396 itcm_i_6554 6555 isolinolicacid SMIT16044 TCMID_I_11500 itcm_i_6555 6556 2,6,10-trimethyl-dodecane 3891-98-3 19773 CCC(C)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCC(C)C 0 SMIT06809 MOL004982 itcm_i_6556 6557 rengyol 93675-85-5 363707 CHEMBL2003988 C1CC(CCC1O)(CCO)O C1CC(CCC1O)(CCO)O 0 cf_3790 TCMID_I_18599 MOL003325 itcm_i_6557 6558 polydatin TCMID_I_23146 MOL013289 itcm_i_6558 6559 gentirigenic acid 44423055 CHEMBL387932 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)[C@@]5(C[C@@H]([C@@H](C(O5)(C)C)O)O)C(=O)O CC1(C(C(CC(O1)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C(=O)O)O)O)C 0 SMIT05272 MOL003143 itcm_i_6559 6560 (2s,3r,3as,4r,4's,5'r,6s,7ar)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid 11057167 C1[C@@H](C[C@@H]2[C@H]([C@@H]1O)[C@]([C@@]3(O2)C[C@@H]([C@@H](CO3)CO)O)(CO)O)C(=O)O 0 SMIT08361 MOL006799 itcm_i_6560 6561 pueroside a C[C@@H]5O[C@@H](OC[C@H]4O[C@@H](Oc1cc(O)ccc1/C2=C/C(=O)O[C@H]2Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]5O 2 SMIT17371 cf_2596 TCMID_I_18171 itcm_i_6561 6562 rugosicacid d 101607239 CC(C)[C@@H]1CC[C@@]2(C[C@H]3C(=C[C@@H]([C@]2(O1)O3)O)C(=O)O)C 0 SMIT17512 TCMID_I_19038 itcm_i_6562 6563 3-hydroxy-16-methyl heptadecanoic acid 87538-92-9 342516 CC(C)CCCCCCCCCCCCC(CC(=O)O)O CC(C)CCCCCCCCCCCCC(CC(=O)O)O 0 SMIT09463 MOL008136 itcm_i_6563 6564 scropolioside a_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09049 MOL007657 itcm_i_6564 6565 3-o-alpha-l-arabinopyranosyl-3 beta,23-dihydroxy-lup-20(29)-en-28-oic acid_qt C=C(C)C4CCC5(C(=O)O)C[C@H](C)C3[C@H](CC[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT04291 MOL001959 itcm_i_6565 6566 (-) -istanbulin a 3082428 C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@]3(C2)O)C)C 0 SMIT02517 TCMID_I_30108 itcm_i_6566 6567 2-[(6z 44133541 CCCC/C=C\C/C=C\C/C=C\CCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT03228 TCMID_I_27009 MOL000683 itcm_i_6567 6568 9-acetoxy-8,10-epoxy-6-hydroxythymol 3-o-angelate C/C=C(C)\C(=O)Oc1cc(C)c(O)cc1[C@]2(COC(C)=O)CO2 1 SMIT01008 cf_4390 TCMID_I_186 MOL000588 itcm_i_6568 6569 rubiprasin a, b & c 21594133 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C 0 SMIT18392 TCMID_I_23571 itcm_i_6569 6571 ganode-8-en-ricacid f 23247895 CHEMBL453981 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 SMIT15466 TCMID_I_8154 itcm_i_6571 6572 sarmentoloside 6847-59-2 441869 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O 0 SMIT12944 TCMID_I_19359 MOL012146 itcm_i_6572 6573 glyasperins m C=C1C[C@]25C[C@H]1[C@@H](O)C[C@H]2/C4=C/[C@@H]3C[C@@](C)(C(=O)O3)C4C5C(=O)O 0 SMIT06831 MOL005007 itcm_i_6573 6574 2-decyne 2384-70-5 75424 CCCCCCCC#CC CCCCCCCC#CC 0 SMIT05980 MOL003987 itcm_i_6574 6575 dichotomoside e 11327449 CCCCOC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CCCCOC(=O)CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC 1 SMIT15041 TCMID_I_5430 itcm_i_6575 6576 inchi=1/c12h16n2o/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10h,5-8h2,1h 486-86-2 670971 CHEMBL1085045 CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 CN1CC2CC(C1)C3=CC=CC(=O)N3C2 1 SMIT10454 MOL009304 itcm_i_6576 6577 (3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11(2h,10h)-dione O=C(O)/C1=C/O[C@@H](O)C2C(C(=O)O)CCC12 0 SMIT07974 MOL006332 itcm_i_6577 6578 5'-hydroxyiso-muronulatol-2',5'-di-o-glucoside COc5c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc([C@@H]3COc2cc(O)ccc2C3)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5OC 2 SMIT02988 MOL000374 itcm_i_6578 6579 cis-piperitol 16721-38-3 85567 CC1=C[C@@H]([C@@H](CC1)C(C)C)O CC1=CC(C(CC1)C(C)C)O 0 SMIT04427 MOL002125 itcm_i_6579 6580 quenazolinedione SMIT02087 TCMID_I_24319 itcm_i_6580 6581 28-deglucosyl-chikusetsusaponin,iva CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@H](OC1OC(C(=O)O)C(O)C(O)C1O)C(C)(C)[C@@H]2CCC34C)[C@H]5C6 0 SMIT13208 TCMID_I_28553 MOL012459 itcm_i_6581 6582 methoxyeugenol 6627-88-9 226486 CHEMBL2059292 COC1=CC(=CC(=C1O)OC)CC=C COC1=CC(=CC(=C1O)OC)CC=C 1 SMIT10398 MOL009238 itcm_i_6582 6583 Α-tocopherol 14985 CHEMBL47 CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1 SMIT17951 TCMID_I_21399 itcm_i_6583 6584 cyclolinopeptide g 6398539 CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C)CC(C)C)CCS(=O)C CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C)CC(C)C)CCS(=O)C 4 SMIT07421 cf_5775 TCMID_I_4511 MOL005697 itcm_i_6584 6585 emulsin SMIT02410 TCMID_I_25093 itcm_i_6585 6586 magnofl,orinea O=C(/C=C/c1ccc(O)cc1)c2c(O)cc(=O)c(=O)c2O 1 SMIT08027 TCMID_I_29155 MOL006400 itcm_i_6586 6587 5-o-methylvisammioside itcm_i_6587 6588 corylifolinin 20784-50-3 5281255 CHEMBL253467 CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C 2 SMIT06833 TCMID_I_4108 MOL005009 itcm_i_6588 6589 chasmanine 5066-78-4 20055812 CHEMBL2227793 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC 0 SMIT04657 TCMID_I_3483 MOL002412 itcm_i_6589 6590 1,7-bis-(4-hydroxyphenyl)-1,4,6-heptatrien-3-one 71346280 C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT01122 TCMID_I_2469 MOL004315 itcm_i_6590 6591 esculentoside a_qt COc4c(O)cc([C@@H]2COc1cc(O)ccc1C2)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC 2 SMIT05849 MOL003833 itcm_i_6591 6592 chuanxiongol 87421-30-5 5315862 CCC/C=C\1/C2=C(C=CC=C2O)C(=O)CO1 1 SMIT04426 TCMID_I_3631 MOL002123 itcm_i_6592 6593 3-methyl-6-sec-butyl-2,5-piperazinedione 25765999 CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1)C 0 SMIT13833 MOL013141 itcm_i_6593 6594 celosin b_qt CC4C/26CCC1(C(=O)O)CCC(C)(C)CC1C2=C\CCC5[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT08287 MOL006718 itcm_i_6594 6595 12,13-epoxy-9-hydroxynonadeca-7,10-dienoic acid C(=O)(CCCCC/C=C/[C@@H](/C=C/[C@H]1[C@@H](CCCCCC)O1)O)O SMIT08474 MOL006937 itcm_i_6595 6596 2-hexadecanol 14852-31-4 85779 CHEMBL446956 CCCCCCCCCCCCCCC(C)O CCCCCCCCCCCCCCC(C)O 0 SMIT11158 TCMID_I_36946 MOL010087 itcm_i_6596 6597 cyclo-(ile-ala) 71359704 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)C 0 SMIT14852 TCMID_I_4499 itcm_i_6597 6598 cadina-9,11(12)-diene COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10805 TCMID_I_2846 MOL009716 itcm_i_6598 6599 ethyl furoate 614-99-3 11980 CCOC(=O)C1=CC=CO1 CCOC(=O)C1=CC=CO1 1 SMIT11532 MOL010486 itcm_i_6599 6600 camptothin a 95263-69-7 16129730 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC(C(OC(=O)C7=CC(=C(C(=C76)O)O)O)C(C(C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC(C(OC(=O)C7=CC(=C(C(=C76)O)O)O)C(C(C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 8 SMIT07287 MOL005542 itcm_i_6600 6601 1,2,3,4,7-pentahydroxy-6-nitrobicyclo[3.3.0]octane [H]O[C@H]1N([H])[C@@H]([C@@H](O[H])[C@H](O[H])[C@@H]2O[H])[C@]2(O[H])C1 0 cf_2682 itcm_i_6601 6602 cyt 71-30-7 597 CHEMBL15913 C1=C(NC(=O)N=C1)N C1=C(NC(=O)N=C1)N 1 SMIT11368 cf_6846 MOL010309 itcm_i_6602 6603 benzoyl-oxypaeoniflorin 11969004 C[C@]12C[C@@]3([C@H]4C[C@@]1(C4([C@@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O 2 cf_4229 TCMID_I_2263 itcm_i_6603 6604 2-phenylpropene 98-83-9 7407 CHEMBL1344773 CC(=C)C1=CC=CC=C1 CC(=C)C1=CC=CC=C1 1 SMIT04332 MOL002012 itcm_i_6604 6605 zedoarolide b 73353446 CHEMBL2386518 CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@@](C[C@@]2(OC1=O)O)(C)O CC1=C2CC3C(CCC3(C)O)C(CC2(OC1=O)O)(C)O 0 SMIT06254 TCMID_I_22966 MOL004313 itcm_i_6605 6606 1,2,4alpha,5,6,8alpha-hexahydro-4,7-dimethyl-1-(1-methylethyl)-naphthalene SMIT19231 TCMID_I_31097 itcm_i_6606 6607 parthenin 508-59-8 442288 CHEMBL401149 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C 0 SMIT12590 TCMID_I_16662 MOL011721 itcm_i_6607 6608 doederleinic acid 171596-14-8 5316957 C1[C@@H]2[C@@H](O2)[C@H](C=C1C(=O)O)O C1C2C(O2)C(C=C1C(=O)O)O 0 SMIT08975 TCMID_I_30927 MOL007565 itcm_i_6608 6610 (e,e,e)-3,7-11,16-tetramethyl hexadeca-2,6,10,14-tetraen-1-ol 21159986 CC/C=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C 0 SMIT05228 MOL003094 itcm_i_6610 6611 3-hydroxyflavone itcm_i_6611 6612 aids161753 37415-57-9 500452 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)O)O CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4CC(=C3)CO)C)O)O)O 0 SMIT04018 MOL001633 itcm_i_6612 6613 kadsuranin 61281-37-6 174277 CHEMBL513752 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 2 SMIT10378 TCMID_I_12000 MOL009214 itcm_i_6613 6614 4-hydroxycinnamic acid _qt 501-98-4 637542 CHEMBL66879 C1=CC(=CC=C1/C=C/C(=O)O)O C1=CC(=CC=C1C=CC(=O)O)O 1 SMIT09163 MOL007791 itcm_i_6614 6615 2',7-dihydroxy-4'-methoxy-8-prenylflavan2',7-di-o-Β-d-glucopyranoside 42607943 CC1=C(C2=C(C(=C1O[C@H]3C([C@H]([C@@H](C(O3)CO[C@H]4[C@H](C(CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O 2 SMIT15119 TCMID_I_6003 itcm_i_6615 6616 hancinone 111843-10-8 101370414 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC4=C(C=C3)OCO4 CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4 1 SMIT02939 TCMID_I_9208 MOL000315 itcm_i_6616 6617 malonyl-ginsenoside rd 14162967 CHEMBL4209166 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT12328 MOL011424 itcm_i_6617 6618 6,7-dihydrogeraniol 40607-48-5 5365836 CC(C)CCC/C(=C/CO)/C CC(C)CCCC(=CCO)C 0 SMIT13933 MOL013255 itcm_i_6618 6619 acetyl oxide 108-24-7 7918 CHEMBL1305819 CC(=O)OC(=O)C CC(=O)OC(=O)C 0 SMIT04246 MOL001898 itcm_i_6619 6620 (3s,3's,8s,9r,9ar)-8-methoxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one 66267-46-7 24721470 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@H]3N2CCC[C@@H]([C@@]34C[C@@H](C(=O)O4)C)OC CC1CC(OC1=O)C2CCC3N2CCCC(C34CC(C(=O)O4)C)OC 0 SMIT10565 MOL009435 itcm_i_6620 6621 cordysinin b itcm_i_6621 6622 octacosane 630-02-4 12408 CCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT03835 TCMID_I_30303 MOL001402 itcm_i_6622 6623 nonacosanoic acid 4250-38-8 20245 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03209 MOL000660 itcm_i_6623 6624 bornyl cinnamate 41755-67-3 5371827 CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC=CC=C3)C)C CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=CC=C3)C)C 1 cf_3954 TCMID_I_2558 MOL000516 itcm_i_6624 6625 1,3-p-menthadien-7-al CC(C)C1=CC=C(CC1)C=O CC(C)C1=CC=C(CC1)C=O 0 SMIT11769 MOL010773 itcm_i_6625 6626 (e)-Β-ocimene epoxide C=C/C(C)=C/C[C@H]1CC1(C)C 0 SMIT03653 MOL001200 itcm_i_6626 6627 hexyl palmitate 42232-25-7 162505 CCCCCCCCCCCCCCCC(=O)OCCCCCC CCCCCCCCCCCCCCCC(=O)OCCCCCC 0 SMIT12640 MOL011788 itcm_i_6627 6628 epi-10- .gamma.-eudesmol 15051-81-7 6430754 CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)O CC1=C2CC(CCC2(CCC1)C)C(C)(C)O 0 SMIT03434 MOL000943 itcm_i_6628 6629 3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide 5315568 CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O 0 cf_1445 TCMID_I_2794 itcm_i_6629 6630 zedoalactone d 44225284 CHEMBL2386515 CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@@](C=C2OC1=O)(C)O)O)(C)O CC1=C2CC3C(CCC3(C(C=C2OC1=O)(C)O)O)(C)O 0 SMIT06250 MOL004308 itcm_i_6630 6631 foa 703-95-7 69711 CHEMBL1232805 C1(=C(NC(=O)NC1=O)C(=O)O)F C1(=C(NC(=O)NC1=O)C(=O)O)F 1 SMIT07234 MOL005482 itcm_i_6631 6632 isofuranogermacrene 17910-09-7 572766 CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C 1 SMIT03468 MOL000982 itcm_i_6632 6633 (e)-linalool oxide acetate pyr 23007-29-6 6427501 CC(=O)O[C@H]1CC[C@](OC1(C)C)(C)C=C CC(=O)OC1CCC(OC1(C)C)(C)C=C 0 SMIT13359 MOL012618 itcm_i_6633 6634 tricyclo[4.3.1.12,5]undec-3-en-10-ol, 3-(1-methylethyl)-, (1r,2s,5s,6s,10r)-rel- CC(C)(O)CCc3c(O)cc2OC(c1ccc(O)cc1)[C@@H](O)C(=O)c2c3O 2 SMIT07588 MOL005895 itcm_i_6634 6635 iva 503-74-2 10430 CHEMBL568737 CC(C)CC(=O)O CC(C)CC(=O)O 0 SMIT04887 MOL002691 itcm_i_6635 6636 chloropanaxydiol 114687-51-3 130756 CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O 0 cf_4615 TCMID_I_3565 itcm_i_6636 6637 (2s,6r)-6-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid 95311-97-0 471004 CHEMBL1922180 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT12115 MOL011184 itcm_i_6637 6638 10-methylnonadecane 56862-62-5 530070 CCCCCCCCCC(C)CCCCCCCCC CCCCCCCCCC(C)CCCCCCCCC 0 SMIT08897 MOL007465 itcm_i_6638 6639 yadanzioside c_qt 95258-16-5 6436227 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09408 MOL008080 itcm_i_6639 6640 3-0-trans-cafeoyhormentic acid CC6CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC(O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(C)(C)C2CCC34C)[C@@H]5C6(C)O 1 SMIT13309 MOL012565 itcm_i_6640 6641 ginsenoside-rc 11021-14-0 12855889 CHEMBL451702 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C 0 SMIT07112 TCMID_I_25714 MOL005336 itcm_i_6641 6642 2,3-dimethyl-1-pentene 3404-72-6 18851 CCC(C)C(=C)C CCC(C)C(=C)C 0 SMIT07673 MOL005992 itcm_i_6642 6643 dispegatrine 102488-56-2 6438930 C/C=C/1\C2C(C3[N+](C1)(C(C2)C4=C(C3)C5=C(N4)C=CC(=C5C6=C(C=CC7=C6C8=C(N7)C9[N+]1(C(C8)C(C(C9)/C(=C\C)/C1)CO)C)O)O)C)CO CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C(=C(C=C5)O)C6=C(C=CC7=C6C8=C(N7)C9CC1C(C(C8)[N+]9(CC1=CC)C)CO)O)CO)C 4 SMIT03175 TCMID_I_6516 MOL000620 itcm_i_6643 6644 durenol 527-35-5 10694 CC1=CC(=C(C(=C1C)O)C)C CC1=CC(=C(C(=C1C)O)C)C 1 SMIT06624 MOL004767 itcm_i_6644 6645 trigonella-glucoside a C[C@@H]1CC[C@@]9(OC1)O[C@H]8C[C@H]7[C@@H]6C/C=C\5C[C@@H](OC[C@@H]4O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8[C@@H]9C 0 cf_2985 TCMID_I_21645 itcm_i_6645 6646 vicenin-2 23666-13-9 442664 CHEMBL1442950 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT03942 TCMID_I_30032 MOL001543 itcm_i_6646 6647 darutoside 59219-65-7 44715524 CHEMBL4105670 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C 0 SMIT03183 TCMID_I_4661 MOL000628 itcm_i_6647 6648 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one 79067-89-3 21577376 CHEMBL256966 COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)O)O COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)O)O 2 SMIT15852 cf_5065 TCMID_I_10183 itcm_i_6648 6649 curcumenolactone a 10083354 CC1=C2C[C@@H]3[C@H]([C@@]3(C[C@@H]2OC1=O)C)CCC(=O)C CC1=C2CC3C(C3(CC2OC1=O)C)CCC(=O)C 0 SMIT06203 TCMID_I_4393 MOL004250 itcm_i_6649 6650 ethylmyristate 124-06-1 31283 CHEMBL207555 CCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCC(=O)OCC 0 SMIT03901 MOL001496 itcm_i_6650 6651 6-o-methylscandoside methyl ester COC(=O)/C2=C/O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3/C(CO)=C\[C@@H](CO)[C@H]23 0 SMIT16708 cf_6161 TCMID_I_14714 itcm_i_6651 6652 2,5-furandione,3-dodecenyl- 19780-11-1 5362708 CHEMBL87310 CCCCCCCCC/C=C/CC1CC(=O)OC1=O CCCCCCCCCC=CCC1CC(=O)OC1=O 0 SMIT12739 MOL011897 itcm_i_6652 6653 pentanic acid SMIT19414 TCMID_I_31767 itcm_i_6653 6654 convallasaponin a 19316-94-0 441883 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6)OC7C(C(C(CO7)O)O)O)O)C)O)C)C)OC1 0 SMIT11435 TCMID_I_4008 MOL010382 itcm_i_6654 6655 oleanolic acid 3-o-[Β-d-glucuronopyranoside-6-o-butyl ester]-28-o-Β-d-glucopyranoside CCCCOC(=O)[C@H]7OC(O[C@@H]6CCC5(C)C4C/C=C\3[C@H]1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)C(O)C(O)C7O 0 SMIT13272 MOL012526 itcm_i_6655 6656 nme 74-89-5 6329 CHEMBL43280 CN CN 0 SMIT03880 MOL001470 itcm_i_6656 6657 dihydrocorynantheine 50439-68-4 3039336 CHEMBL4204335 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34 2 SMIT02469 TCMID_I_23829 MOL008466 itcm_i_6657 6658 chikusetsusaponin ?7518-22-1 10079497 CHEMBL1773982 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT13255 MOL012506 itcm_i_6658 6659 curculigosaponin m 101630656 C[C@H](CCC=C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O CC(CCC=C(C)C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC9C(C(C(CO9)O)O)O 0 SMIT06124 MOL004160 itcm_i_6659 6660 achyranthoside e trimethyl ester COC(=O)COCC(=O)OC.COC(=O)C7OC(O[C@H]6CCC5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)C(O)[C@H](OC)C7O 0 SMIT13248 MOL012499 itcm_i_6660 6661 cycasin 14901-08-7 5459896 C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-] C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-] 0 SMIT13062 TCMID_I_4455 MOL012289 itcm_i_6661 6662 euonine 41758-69-4 162486 CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 SMIT05376 TCMID_I_27107 MOL003273 itcm_i_6662 6663 1-methyl-2-[(z)-pentadec-10-enyl]-4-quinolone 5319752 CCCC/C=C\CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT05946 MOL003947 itcm_i_6663 6664 2,3-didehydro-2',7-dihydroxy-4'-methoxy-3(2',7-dihydroxy-4'-methoxyisoflavan-6-yl)flavan COc6ccc(/C5=C/[C@H](c3cc2C[C@@H](c1ccc(OC)cc1O)COc2cc3O)c4ccc(O)cc4O5)c(O)c6 4 SMIT05096 MOL002947 itcm_i_6664 6665 d-laserpitin 134002-17-8 51396729 CHEMBL3402553 C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O 2 SMIT16251 TCMID_I_12522 itcm_i_6665 6666 deoxylapachol 3568-90-9 97448 CHEMBL32570 CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C 1 SMIT09805 TCMID_I_5187 MOL008532 itcm_i_6666 6667 actinidine 524-03-8 68231 C[C@H]1CCC2=C1C=NC=C2C CC1CCC2=C1C=NC=C2C 1 SMIT11566 TCMID_I_582 MOL010532 itcm_i_6667 6668 asiaticoside,c_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT08772 MOL007310 itcm_i_6668 6669 denudatin,a 87402-87-7 13336517 CHEMBL606463 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC4=C(C=C3)OCO4 1 SMIT02934 TCMID_I_29695 MOL000309 itcm_i_6669 6670 methyl lignocerate 2442-49-1 75546 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT10821 TCMID_I_33599 MOL009734 itcm_i_6670 6671 9-[(Β-d-glucopyranosyl-(1?)-o-Β-d-gluco-pyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1h-naphthol[2,3-c]pyran-1-one 22524241 CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC 3 SMIT15621 TCMID_I_8648 itcm_i_6671 6672 yuenkanin C=C(C)C4CCC5(C(=O)O)CCC1[C@@H](CC[C@H]2[C@@]1(C)CC[C@@H]3[C@](C)(CC)[C@H](O)CC[C@@]23C)[C@@H]45 0 SMIT07317 MOL005580 itcm_i_6672 6673 2,3,4-trimethoxyacetophenone 13909-73-4 83810 CC(=O)C1=C(C(=C(C=C1)OC)OC)OC CC(=O)C1=C(C(=C(C=C1)OC)OC)OC 1 SMIT13169 MOL012416 itcm_i_6673 6674 tellimagrandinii CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11718 MOL010714 itcm_i_6674 6675 curculigoside b_qt 143601-09-6 132567 CHEMBL403237 COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06095 MOL004125 itcm_i_6675 6676 graecunin e 74350-30-4 156783 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1 0 cf_2956 TCMID_I_8968 itcm_i_6676 6677 sucol b 110-63-4 8064 CHEMBL171623 C(CCO)CO C(CCO)CO 0 SMIT11832 MOL010855 itcm_i_6677 6678 zingiberenol 58334-55-7 13213649 CC(CCC=C(C)C)C1CCC(C=C1)(C)O CC(CCC=C(C)C)C1CCC(C=C1)(C)O 0 SMIT03432 TCMID_I_36740 MOL000941 itcm_i_6678 6679 zedoarol 46173920 C[C@H]1CC[C@@H]2[C@@]1(C(=O)C3=C(CC2=C)OC=C3C)O CC1CCC2C1(C(=O)C3=C(CC2=C)OC=C3C)O 1 SMIT06252 TCMID_I_22964 MOL004310 itcm_i_6679 6680 l-valyl-l-valinc-achydride 350702-73-7 10229485 CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)N CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)N 0 SMIT04492 MOL002199 itcm_i_6680 6681 (-)-angelicoidenol-2-o-beta-apiofuranosyl-(1-6)-beta-d-glucopyranoside CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11489 MOL010438 itcm_i_6681 6682 isotetandrine 477-57-6 5351212 CHEMBL504757 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT09568 MOL008254 itcm_i_6682 6683 pingbeinine 131984-89-9 131457 C[C@H]([C@H]1CC[C@@](CN1C)(C)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O CC(C1CCC(CN1C)(C)O)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O 0 SMIT11250 cf_4437 TCMID_I_17367 MOL010184 itcm_i_6683 6684 leoheteronin d 1747800 C/C(=C\CO)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@]1(C)O)(C)C)C CC(=CCO)CCC1C2(CCCC(C2CCC1(C)O)(C)C)C 0 SMIT16267 TCMID_I_12625 itcm_i_6684 6685 pyruvicacid 127-17-3 1060 CHEMBL1162144 CC(=O)C(=O)O CC(=O)C(=O)O 0 SMIT17390 TCMID_I_18267 itcm_i_6685 6686 (6s)-6-[(1r,4s,5r)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one C/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC[C@H]2[C@](C)(O)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 0 SMIT06276 MOL004339 itcm_i_6686 6687 phosphatidylinositol_qt 383907-36-6 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.[Na+] 0 SMIT09563 MOL008249 itcm_i_6687 6688 glutamic acid TCMID_I_24469 itcm_i_6688 6689 6-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone 11757331 CHEMBL451902 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O 6 SMIT08985 MOL007576 itcm_i_6689 6690 cynatratoside b_qt CCCCCC[C@@H]1OC(=O)/C2=C1/CC[C@H](O)C2O 0 SMIT07357 MOL005631 itcm_i_6690 6691 c09628 465-28-1 442347 CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C CC1=CCC2(CCC(C2(CC1)O)C(C)C)C 0 SMIT11118 MOL010044 itcm_i_6691 6692 aristolone 6831-17-0 165536 CHEMBL512374 C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C CC1CCCC2=CC(=O)C3C(C12C)C3(C)C 0 SMIT05601 TCMID_I_1723 MOL003546 itcm_i_6692 6694 dihydrocucurbitacin b 13201-14-4 267250 CHEMBL553851 CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O 0 SMIT08323 TCMID_I_5572 MOL006755 itcm_i_6694 6695 lamiophlomiol b 134107-56-5 125923 CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC 0 cf_2158 TCMID_I_12455 itcm_i_6695 6696 harpagoside TCMID_I_9237 MOL009040 itcm_i_6696 6697 (+)-limacine 436-77-1 73481 CHEMBL504256 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 SMIT04603 MOL002342 itcm_i_6697 6698 terephthaldehyde 623-27-8 12173 C1=CC(=CC=C1C=O)C=O C1=CC(=CC=C1C=O)C=O 1 SMIT02868 MOL000222 itcm_i_6698 6699 acetyl-11-keto-Β-boswellicacid SMIT14150 TCMID_I_444 itcm_i_6699 6700 methylbutenol 115-18-4 8257 CHEMBL4245903 CC(C)(C=C)O CC(C)(C=C)O 0 SMIT04705 MOL002480 itcm_i_6700 6701 methyl ganoderate i COC(=O)[C@@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@@H]4O 0 SMIT12224 cf_3896 TCMID_I_14452 MOL011301 itcm_i_6701 6702 3'(s)-(?-hamaudol 735-46-6 164722 CHEMBL2059288 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O 2 SMIT15701 TCMID_I_9204 itcm_i_6702 6703 amylase 9004-53-9 62698 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O 0 SMIT18783 TCMID_I_25140 itcm_i_6703 6704 forsythiaside 79916-77-1 5281773 CHEMBL504363 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O 2 SMIT05419 TCMID_I_28787 MOL003331 itcm_i_6704 6705 9-oxo-4-xanthenecarboxylic acid COC(=O)/C2=C/O[C@H](O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C3[C@H](C)O/C=C\C23 0 SMIT07834 MOL006175 itcm_i_6705 6706 planteose 470-57-5 440140 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O 0 SMIT10930 TCMID_I_17500 MOL009848 itcm_i_6706 6707 2-vinyl-1,3-dithia-4-cyclohexene-3-oxide C=C[C@H]1S/C=C\CS1=O 0 SMIT18176 cf_1745 TCMID_I_22496 itcm_i_6707 6708 ganoderic acid m 100761-17-9 5317490 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C 0 SMIT12132 MOL011201 itcm_i_6708 6709 prunase SMIT02064 TCMID_I_24264 itcm_i_6709 6710 mucic acid-2-o-gallate Cc1cc(O)c(O)c(O)c1C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1 SMIT08360 MOL006797 itcm_i_6710 6711 racemoside 102253062 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1 0 SMIT18357 TCMID_I_23404 itcm_i_6711 6712 decylaldehyde dma 7779-41-1 24513 CCCCCCCCCC(OC)OC CCCCCCCCCC(OC)OC 0 SMIT10957 MOL009876 itcm_i_6712 6713 desmodimiine C[C@H]1CC[C@@]5(OC1)OC[C@H]4[C@@H]3C/C=C\2C[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C)[C@@H]5C 0 SMIT07511 MOL005803 itcm_i_6713 6714 ganoderic acid mb 108026-90-0 13916716 CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C)C(C/C=C(\C)/C(=O)O)OC(=O)C CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C 0 SMIT12133 MOL011203 itcm_i_6714 6715 methylmethoxyamine 1117-97-1 14232 CNOC CNOC 0 SMIT11366 MOL010307 itcm_i_6715 6716 phenylacetone 103-79-7 7678 CHEMBL3800510 CC(=O)CC1=CC=CC=C1 CC(=O)CC1=CC=CC=C1 1 SMIT11909 MOL010946 itcm_i_6716 6717 undecanoicacid 112-37-8 8180 CHEMBL108030 CCCCCCCCCCC(=O)O CCCCCCCCCCC(=O)O 0 SMIT18129 TCMID_I_22202 itcm_i_6717 6718 ilekudinoside g 21635827 CHEMBL510110 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]78[C@H]6[C@]([C@](CC7)(OC8=O)C)(C)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC78C6C(C(CC7)(OC8=O)C)(C)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT08143 TCMID_I_10975 MOL006539 itcm_i_6718 6719 (e)-hordenine-o-[6-o-(4-hydroxycinnamoyl)-Β-d-glucopyranosyl]-(1-3)-Α-l-rhamnopyranoside C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT08968 MOL007558 itcm_i_6719 6720 1,7-diphenyl-3-acetoxy-6(e)-hepten CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)CO 0 SMIT06256 MOL004316 itcm_i_6720 6721 (1s,10s),(4s,5s)-germacrone-1(10),4-diepoxide C/C(C=O)=C\3CC1O[C@]1(C)CC[C@H]2O[C@@]2(C)CC3=O 0 SMIT03413 MOL000915 itcm_i_6721 6722 73609-02-6 73609-02-6 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(OC)c(Oc5c6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)c34)C=O 4 SMIT10052 MOL008831 itcm_i_6722 6723 p-mentha-1(7)-dien-8-ol C=C1/C=C\C([C@](C)(C)O)CC1 0 SMIT03588 MOL001118 itcm_i_6723 6724 (e)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one 10727728 CHEMBL320917 CC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC 1 SMIT04184 MOL001830 itcm_i_6724 6725 secologanoside 7-methylester_qt C=C[C@@H]1[C@H](CC(=O)OC)/C(C(=O)O)=C\O[C@H]1OO 0 SMIT05165 MOL003021 itcm_i_6725 6726 5,7-dihydroxycoumarin 2732-18-5 5324654 CHEMBL156000 C1=CC(=O)OC2=CC(=CC(=C21)O)O C1=CC(=O)OC2=CC(=CC(=C21)O)O 2 SMIT13418 TCMID_I_5795 MOL012682 itcm_i_6726 6727 hexacosyl ferulate 63034-29-7 5318033 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT11511 MOL010460 itcm_i_6727 6728 nonacosanediol-6,21 96850-31-6 5320189 CCCCCCCCC(CCCCCCCCCCCCCCC(CCCCC)O)O CCCCCCCCC(CCCCCCCCCCCCCCC(CCCCC)O)O 0 cf_4448 TCMID_I_15652 itcm_i_6728 6730 beta-cholestanol 80-97-7 6665 CHEMBL1289436 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 0 SMIT10765 MOL009672 itcm_i_6730 6731 epimansumbinol CC[C@@]12C/C=C\[C@H]1CC[C@H]3C2CC[C@@H]4C(C)(C)[C@H](O)CC[C@]34C 0 SMIT03512 MOL001031 itcm_i_6731 6732 licorice-saponin g2 118441-84-2 14891565 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT06737 MOL004892 itcm_i_6732 6733 3-o-(3-methyl-2-butenoyl)-8-methoxy-9-hy-droxythymol SMIT16542 TCMID_I_14172 itcm_i_6733 6734 crocin?ii itcm_i_6734 6735 mulberrofuran q 101383-35-1 5319933 CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O 5 SMIT13465 TCMID_I_15043 MOL012732 itcm_i_6735 6736 (z,z)-Α-farnesene 502-61-4 5317320 CC(=CCC/C(=C\C/C=C(/C)\C=C)/C)C 0 SMIT15382 TCMID_I_7728 itcm_i_6736 6737 styracin epoxide C=C(OC(=O)/C=C/c1ccccc1)[C@H]2O[C@H]2C.c1ccccc1 2 SMIT17813 cf_3958 TCMID_I_20402 itcm_i_6737 6738 regaloside b_qt 114420-67-6 5459143 CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT10606 MOL009482 itcm_i_6738 6739 lucialdehyde a 420781-84-6 11048424 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16340 TCMID_I_13013 MOL011266 itcm_i_6739 6740 cyclotetradecane 295-17-0 67524 C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 0 SMIT08595 TCMID_I_30064 MOL007089 itcm_i_6740 6741 2,4,7-trimethoxyphenanthrene 15693458 COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC 3 SMIT07470 TCMID_I_21904 MOL005758 itcm_i_6741 6742 2,15-hexadecanedione 18650-13-0 458096 CC(=O)CCCCCCCCCCCCC(=O)C CC(=O)CCCCCCCCCCCCC(=O)C 0 SMIT06332 MOL004406 itcm_i_6742 6743 5-hydroxycoumarin 6093-67-0 5318179 CHEMBL452422 C1=CC(=C2C=CC(=O)OC2=C1)O C1=CC(=C2C=CC(=O)OC2=C1)O 2 SMIT05886 TCMID_I_9943 MOL003880 itcm_i_6743 6744 kaempferol-3,7-Α-l-dirhamnoside CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT06552 MOL004674 itcm_i_6744 6745 Β-cubebene 13744-15-5 93081 C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C CC1CCC(C2C13C2C(=C)CC3)C(C)C 0 SMIT03603 MOL001134 itcm_i_6745 6746 (6s)-2-methyl-6-[(1s)-4-methylene-1-cyclohex-2-enyl]hept-2-en-4-one 87440-60-6 14287405 CHEMBL3798269 C[C@@H](CC(=O)C=C(C)C)[C@@H]1CCC(=C)C=C1 CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 0 SMIT03445 MOL000956 itcm_i_6746 6747 (1r,5s,6r,7r,8r)-3-allyl-6-(3,4-dimethoxyphenyl)-8-hydroxy-1-methoxy-7-methyl-4-bicyclo[3.2.1]oct-2-enone 145722-88-9 11439770 C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC(=C(C=C3)OC)OC 1 SMIT02942 MOL000318 itcm_i_6747 6748 (20r,22r)-2beta,3beta,20,22,26-pentahydroxy-cholestan-7,12-dien-6-one CCCC(O)C(C)(O)[C@@H]3CCC/4(C)/C/2=C/C(=O)[C@@H]1CC(O)C(O)CC1(C)C2=C\C=C34 0 SMIT13200 MOL012451 itcm_i_6748 6749 (7z,10z)-hexadeca-7,10-dienoic acid 28290-73-5 13932172 CCCCC/C=C\C/C=C\CCCCCC(=O)O CCCCCC=CCC=CCCCCCC(=O)O 0 SMIT12019 MOL011065 itcm_i_6749 6750 21964-48-7 21964-48-7 30874 C=CCCCCCCCCCC=C C=CCCCCCCCCCC=C 0 SMIT11079 MOL010000 itcm_i_6750 6751 tetracosanal 57866-08-7 557529 CCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCC=O 0 SMIT13917 MOL013238 itcm_i_6751 6752 24-hydroxyimino-29-norcycloart-3-ol 102010902 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC/C(=N\O)/C(C)C)C 0 SMIT15860 TCMID_I_10229 itcm_i_6752 6753 1-trans,5-trans germacrone 6370431 C/C/1=C/CC(=C(C)C)C(=O)C/C(=C/CC1)/C 0 SMIT15533 TCMID_I_8346 itcm_i_6753 6754 diosbuilbin k 46845277 C[C@@]12C[C@H](OC(=O)[C@@H]1CC(=O)[C@H]3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)C4=COC=C4 1 SMIT10869 MOL009785 itcm_i_6754 6755 (-)-trachelogenin 34209-69-3 452855 CHEMBL491178 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OC 2 SMIT03108 MOL000534 itcm_i_6755 6756 sobrol a 120-47-8 8434 CHEMBL15841 CCOC(=O)C1=CC=C(C=C1)O CCOC(=O)C1=CC=C(C=C1)O 1 SMIT04224 MOL001873 itcm_i_6756 6757 (2s,3r,4s,5s,6r)-2-[[(3s,8r,9s,10r,13s,14s,17r)-17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol 116709-66-1 O=C(OC[C@H]3O[C@@H](Oc2ccc(/C=C\c1cc(O)cc(O)c1)cc2)[C@H](O)[C@@H](O)[C@@H]3O)c4cc(O)c(O)c(O)c4 3 SMIT07406 MOL005682 itcm_i_6757 6758 kuraranine 85799-36-6 46187187 CN1C[C@H](C[C@H](C1)C2=CC=CC(=O)N2)CO 1 SMIT08194 MOL006601 itcm_i_6758 6759 isocitricacid b 30810-51-6 447805 C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O 0 SMIT16010 TCMID_I_11330 itcm_i_6759 6760 3'-methyleriodictyol 446-71-9 73635 CHEMBL490170 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT02959 MOL000338 itcm_i_6760 6761 guanine TCMID_I_24743 itcm_i_6761 6762 cynanoside,c_qt Cc1occc1C(=O)CC[C@@H]3C(C(=O)O)C/C=C\2C[C@H](O)[C@@H](O)C[C@]23C 1 SMIT08423 MOL006883 itcm_i_6762 6763 semiaquilegoside a CC[C@]12CCC([C@](C)(O)CCCC(C)(C)O)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12296 MOL011377 itcm_i_6763 6764 1-linoleoyl-3-palmitoyl-rac-glycerol 99032-71-0 57369940 CCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC=CCC=CCCCCC)O CCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC=CCC=CCCCCC)O 0 SMIT11861 MOL010888 itcm_i_6764 6765 1,2,3,6-tetramethyldicyclo[2.2.2]oct-2-ene C/C1=C(C)/C2(C)CC[C@@H]1CC2C 0 SMIT13165 MOL012411 itcm_i_6765 6766 mli 141-82-2 867 CHEMBL7942 C(C(=O)O)C(=O)O C(C(=O)O)C(=O)O 0 SMIT04107 MOL001738 itcm_i_6766 6767 geissoschizin emethylether 6443046 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34 2 SMIT01885 TCMID_I_23773 itcm_i_6767 6768 ergosterol peroxide C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C 0 SMIT02917 TCMID_I_7250 MOL000283 itcm_i_6768 6769 [(2r,3s,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 84744-28-5 5273566 CHEMBL481635 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O 2 SMIT02815 MOL000157 itcm_i_6769 6770 d-2-aminobutyrate 2623-91-8 439691 CHEMBL553426 CC[C@H](C(=O)O)N CCC(C(=O)O)N 0 SMIT08477 MOL006940 itcm_i_6770 6771 2,5-furandione 184288-31-1 7923 CHEMBL374159 C1=CC(=O)OC1=O C1=CC(=O)OC1=O 0 SMIT04321 MOL001995 itcm_i_6771 6772 (20s, 22r)-spirost-25(27)-en-1β, 3β, 5β-triol-5-o-β-d-glucopyranoside C=C1CC[C@@]6(OC1)OC5CC4C3CC[C@]27C[C@H](O)C(O)[C@@H](O)[C@H](O)C(CO)OC(C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C)O7 0 cf_6935 itcm_i_6772 6773 saikosaponin t CO[C@@H]6/C=C\2[C@@H]1CC(C)(C)CC[C@]1(CO)[C@@H](O)C[C@@]2(C)[C@]7(C)CC[C@H]5C(C)(C)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](C)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@@H]67 0 SMIT06528 cf_1155 TCMID_I_19147 MOL004642 itcm_i_6773 6774 inositol-3-methyl ether 399457 CHEMBL1685066 CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)OC 0 SMIT18753 TCMID_I_25023 itcm_i_6774 6775 2-hexene 7688-21-3 19966 CCCC=CC CCCC=CC 0 SMIT06625 MOL004768 itcm_i_6775 6776 3-o-β-d-galactopyranosyl-(1->2)-[β-d-xylopyranosyl(1->3)]-β-d-glucuronopyranosyl-gypsogenin 10581699?? CHEMBL261098 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C 0 cf_3352 itcm_i_6776 6777 (-)-sedamine 497-88-1 442657 CN1CCCC[C@H]1C[C@@H](C2=CC=CC=C2)O CN1CCCCC1CC(C2=CC=CC=C2)O 1 SMIT04383 MOL002074 itcm_i_6777 6778 calcium sulfate dihydrate itcm_i_6778 6779 notoginsenoside fc_qt 88100-04-3 75054973 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C 0 SMIT08298 MOL006730 itcm_i_6779 6780 4-hydroxyhomopterocarpin 61135-95-3 442792 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC 2 SMIT05135 MOL002989 itcm_i_6780 6781 2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT10147 TCMID_I_25836 MOL008947 itcm_i_6781 6782 phytoagglutinin SMIT01754 TCMID_I_23449 itcm_i_6782 6783 bu3 24347-58-8 225936 C[C@H]([C@@H](C)O)O CC(C(C)O)O 0 SMIT04241 MOL001893 itcm_i_6783 6784 tormenticacid-6-methoxy Β-d-glucopyranosylester 101615131 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC)O)O)O 0 SMIT17961 TCMID_I_21442 itcm_i_6784 6785 incensole,oxide 21698-66-8 90470329 C/C/1=C/CCC2(C(O2)CC3(CCC(O3)(C(CC1)O)C)C(C)C)C CC1=CCCC2(C(O2)CC3(CCC(O3)(C(CC1)O)C)C(C)C)C 0 SMIT03722 TCMID_I_29064 MOL001275 itcm_i_6785 6786 (+-)-2,3-dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester 5316729 CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)OC 1 SMIT19075 TCMID_I_30350 itcm_i_6786 6787 p-methoxycinnamic acid COC1=CC=C(C=C1)/C=C/C(=O)O COC1=CC=C(C=C1)C=CC(=O)O 1 SMIT02681 TCMID_I_24974 itcm_i_6787 6788 2-propoxypropane 627-08-7 12304 CCCOC(C)C CCCOC(C)C 0 SMIT13967 MOL013297 itcm_i_6788 6789 1-methyl-2-undecyl-4(1h)-quinolilone 5319811 CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16743 TCMID_I_14793 itcm_i_6789 6790 guanethidine sulfate 645-43-2 86471 itcm_i_6790 6791 anhydrous glucose itcm_i_6791 6792 lilac aldehyde d 53447-47-5 71587170 C[C@@H](C=O)[C@H]1CC[C@@](O1)(C)C=C CC(C=O)C1CCC(O1)(C)C=C 0 SMIT05542 MOL003481 itcm_i_6792 6793 astragalosideiv_qt 83207-58-3 13943299 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C 0 SMIT03019 MOL000410 itcm_i_6793 6794 [(7s,8r)-7-hydroxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2r)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 480-83-1 12310804 C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O 0 SMIT10078 MOL008864 itcm_i_6794 6795 yibeinoside b 150134-44-4 192465 CHEMBL4129894 C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT11428 TCMID_I_22889 MOL010375 itcm_i_6795 6796 platycogenic acid a 26121-79-9 20056221 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(CO)C(=O)O)O)O)C CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)C(=O)O)O)O)C)C)C(=O)O)C 0 SMIT07731 TCMID_I_25041 MOL006052 itcm_i_6796 6797 nerylacetone 3879-26-3 1713001 CC(=CCC/C(=C\CCC(=O)C)/C)C CC(=CCCC(=CCCC(=O)C)C)C 0 SMIT12474 MOL011598 itcm_i_6797 6798 4,5,9,10-dehydro-isolongifolene 588771 CC1(C=CC=C2C13CC(C2(C)C)C=C3)C CC1(C=CC=C2C13CC(C2(C)C)C=C3)C 0 SMIT11559 MOL010523 itcm_i_6798 6799 fangchinoline TCMID_I_7713 itcm_i_6799 6800 2-valerylbenzoic acid 550-37-8 5315165 CCCCC(=O)C1=CC=CC=C1C(=O)O CCCCC(=O)C1=CC=CC=C1C(=O)O 1 SMIT09577 MOL008265 itcm_i_6800 6801 [(2s)-2-[[(2s)-2-(benzoylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate 56121-42-7 9832120 CHEMBL473971 CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 SMIT08856 MOL007415 itcm_i_6801 6802 [(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate 11969003 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT04529 MOL002250 itcm_i_6802 6803 sulfoorientalol b CC(C)/C2=C/[C@H]1[C@@H](CC[C@@]1(C)O)[C@](O)(CS(=O)(=O)O)CC2 0 SMIT03361 TCMID_I_20457 MOL000845 itcm_i_6803 6804 6,6-dimethyl-2-methylene-bicyclo[2.2.1]heptan-3-one CCCCCCCC[C@H](CCCC)CCC 0 SMIT13907 MOL013224 itcm_i_6804 6805 arjunicacid-28-o-glucoside 52951052 CHEMBL3907306 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C 0 SMIT14382 TCMID_I_1735 itcm_i_6805 6806 butyl-Β-d-mannopyranoside [C@@H]1([C@@H]([C@@H]([C@@H](O[C@@H]1CO)OCCCC)O)O)O SMIT12283 MOL011364 itcm_i_6806 6807 thapsic acid 505-54-4 10459 CHEMBL4519590 C(CCCCCCCC(=O)O)CCCCCCC(=O)O C(CCCCCCCC(=O)O)CCCCCCC(=O)O 0 SMIT07936 MOL006293 itcm_i_6807 6808 artonin u 44258358 CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)C 3 SMIT06322 MOL004395 itcm_i_6808 6809 alisol b monoacetate 25637-96-1 138756747 C[C@H](C[C@@H]([C@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O 0 SMIT03350 TCMID_I_894 MOL000831 itcm_i_6809 6811 5,6,7,8-tetrahydro-2,4-dimethylquinoline 60169-66-6 5321849 CC1=CC(=NC2=C1CCCC2)C CC1=CC(=NC2=C1CCCC2)C 1 SMIT01071 TCMID_I_21053 MOL004880 itcm_i_6811 6812 (2r,4r,6r,2's)-n-methyl-4-hydroxyl-2-(2-butanone)-6-(2-hydroxybutyl)-piperidine CCC(=O)CC1C[C@H](O)C[C@@H](C[C@@H](O)CC)N1 0 SMIT13016 MOL012228 itcm_i_6812 6813 guanidine TCMID_I_9066 MOL006394 itcm_i_6813 6814 3-epicorosolic,acid 52213-27-1 15917998 CHEMBL237535 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O 0 SMIT08554 TCMID_I_27832 MOL007042 itcm_i_6814 6815 o-ethylnordictamnine 95874-16-1 45094326 CCOC1=C2C=COC2=NC3=CC=CC=C31 CCOC1=C2C=COC2=NC3=CC=CC=C31 3 SMIT07887 MOL006238 itcm_i_6815 6816 dihydrosecurinine C1(=O)CC2=CC[C@H]3C[C@]2(O1)[C@H]1[N@@]3CCCC1 SMIT10477 TCMID_I_5711 MOL009332 itcm_i_6816 6817 Α-muurolene 483-75-0 101708 CC1=CC2C(CC1)C(=CCC2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT00429 TCMID_I_15132 MOL000927|MOL006287 itcm_i_6817 6818 gallic acid TCMID_I_23225 itcm_i_6818 6819 (e,z)-2,8-decadien-4,6-diyn-1-yl 3-methylbutanoate 5352701 C/C=C\C#CC#C/C=C/COC(=O)CC(C)C CC=CC#CC#CC=CCOC(=O)CC(C)C 0 SMIT04947 MOL002758 itcm_i_6819 6820 praeruptorin a 73069-27-9 38347607 CHEMBL2376509 C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 SMIT05547 TCMID_I_17747 MOL003486|MOL011436 itcm_i_6820 6821 zinc03847089 13909-75-6 615080 COC1=CC(=C(C(=C1OC)OC)OC)OC COC1=CC(=C(C(=C1OC)OC)OC)OC 1 SMIT06956 MOL005157 itcm_i_6821 6822 gentioflavine 18058-50-9 442536 CC1C(=C2CCOC(=O)C2=CN1)C=O CC1C(=C2CCOC(=O)C2=CN1)C=O 0 cf_3911 TCMID_I_8302 itcm_i_6822 6823 8-debenzoylpaeonidanin_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT08532 MOL007015 itcm_i_6823 6824 Α-campholenaldehyde C=CC[C@H]1C/C=C(C)\C1(C)C 0 SMIT03703 MOL001256 itcm_i_6824 6825 pingbeimine c 128585-96-6 195576 C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](CC4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4C(C(=O)C6C5(CCC(C6)O)C)O)O)O)(C)O 0 SMIT11248 TCMID_I_17366 MOL010181 itcm_i_6825 6826 thladioside h1_qt CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]23C)C4C5 0 SMIT04581 MOL002316 itcm_i_6826 6827 evodianinine Cn4c1ccccc1c(=O)n5ccc3c2ccccc2nc3c45 3 SMIT15370 cf_5346 TCMID_I_7665 itcm_i_6827 6828 moracenin c 76069-36-8 C/C(C)=C\Cc7c(c1ccc(O)cc1O)oc6c(C4/C=C(C)\C[C@H](C(=O)c3ccc2OC(C)(C)CCc2c3O)C4c5ccc(O)cc5O)c(O)cc(O)c6c7=O 5 SMIT13445 TCMID_I_14943 MOL012711 itcm_i_6828 6829 bassorin 3032472 CHEMBL3185330 CC(C)NC1=NC(=NC(=N1)SC)N=[N+]=[N-] 1 SMIT01873 TCMID_I_23740 itcm_i_6829 6830 ganosporericacid a 73242215 C[C@H](CC(=O)C[C@@H](C)C(=O)O)C1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT15504 TCMID_I_8199 itcm_i_6830 6831 (2e)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one 490-54-0 6450184 CHEMBL2165570 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT08054 MOL006438 itcm_i_6831 6832 3-tellaria cyclopeptide SMIT02218 TCMID_I_24629 itcm_i_6832 6833 hypolide methyl ether 156286 CHEMBL4096942 CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC 1 SMIT15930 TCMID_I_10899 itcm_i_6833 6834 11-oxomogroside Ⅳa [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11146 MOL010075 itcm_i_6834 6835 stigmasterol 83-48-7 5280794 CHEMBL400247 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03049 TCMID_I_20353 MOL000449|MOL002045 itcm_i_6835 6836 c.glaucescens SMIT18343 TCMID_I_23364 itcm_i_6836 6837 三十一烿630-04-6 12410 CHEMBL257490 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT18445 TCMID_I_23832 itcm_i_6837 6838 tridecanol 112-70-9 8207 CHEMBL24832 CCCCCCCCCCCCCO CCCCCCCCCCCCCO 0 SMIT06380 TCMID_I_28148 MOL004459 itcm_i_6838 6839 pycnamine 569-16-4 442341 CHEMBL507540 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC 4 SMIT08501 MOL006972 itcm_i_6839 6840 oleanolic acid-3-o-β-d-glucopyranosyl(1->4)-β-d-glucopyranosyl(1->4)-β-d-xylopyranosyl(1->3)-α-l-rhamnopyranosyl(1->2)-α-l-arabinopyranoside C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@]5(C)[C@H]4C/C=C\3[C@@H]2CC(C)(C)CCC2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C6(C)C)[C@H](O)[C@H](O[C@@H]9OC[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O)[C@H](O)[C@H]9O)[C@H]%10O 0 cf_5298 itcm_i_6840 6841 .alpha.-ionene 475-03-6 68057 CC1=CC2=C(C=C1)C(CCC2)(C)C CC1=CC2=C(C=C1)C(CCC2)(C)C 1 SMIT06913 MOL005110 itcm_i_6841 6842 chasmaconitine 6846-46-4 101600179 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC 1 SMIT04656 MOL002411 itcm_i_6842 6843 3β-[(α-l-arabinopyranosyl)oxy]-23-hydroxyurs-12,19(29)-dien-28-oic acid 28-β-d-glucopyranosyl ester C=C6[C@H](C)CC[C@]7(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@](C)(CO)[C@@H]3CC[C@]45C)C67 0 cf_2002 itcm_i_6843 6844 (6s,9r)-vomifoliol-9-o-β-apiofuranosyl-(1''->6')-o-β-glucopyranoside C/C1=C/C(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]3O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O 0 cf_4432 itcm_i_6844 6845 agrimophol(um) 98047217 CCCC(=O)C1=C(C(=C(C(=C1O)C[C@@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC 1 SMIT19064 TCMID_I_30116 itcm_i_6845 6846 2-northalmine 101488-79-3 180979 CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)O CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)O 4 SMIT10005 MOL008782 itcm_i_6846 6847 leoheteronin a 11232340 CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=CC(=O)OC3 CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=CC(=O)OC3 0 SMIT16264 TCMID_I_12622 itcm_i_6847 6848 (3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 96333-09-4 125937 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C 0 SMIT05574 MOL003515 itcm_i_6848 6849 cornusiin c 108906-53-2 16132407 C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)OC(=O)C7=CC(=C(C(=C7)OC8=C(C(=C9C(=C8)C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)OC(=O)C7=CC(=C(C(=C7)OC8=C(C(=C9C(=C8)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 12 SMIT07254 TCMID_I_27163 MOL005506 itcm_i_6849 6850 alpha-d-fructofuranose 10489-79-9 11105942 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O C(C1C(C(C(O1)(CO)O)O)O)O 0 SMIT03353 TCMID_I_28253 MOL000834 itcm_i_6850 6851 [(2s)-2,3-dihydroxypropyl] octanoate 68132-29-6 3085369 CCCCCCCC(=O)OC[C@H](CO)O CCCCCCCC(=O)OCC(CO)O 0 SMIT04883 MOL002685 itcm_i_6851 6852 phenyl pyruvic acid 156-06-9 997 CHEMBL1162488 C1=CC=C(C=C1)CC(=O)C(=O)O C1=CC=C(C=C1)CC(=O)C(=O)O 1 SMIT19430 TCMID_I_31794 itcm_i_6852 6853 (2e,4z,6z,8e,10e,12e,14z,16z,18e)-1,20-bis[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione 5315683 C/C(=C\C=C\C=C(\C=C/C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C\C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C 0 SMIT09930 MOL008690 itcm_i_6853 6854 macrotin SMIT18551 TCMID_I_24210 itcm_i_6854 6855 n-butyl-Α-d-fructopyranoside CC/C=C\C=C/1\C=C(C(C)=O)/C(=[U])OC1 0 SMIT12294 MOL011375 itcm_i_6855 6856 scabioside b SMIT19564 TCMID_I_19428 itcm_i_6856 6857 iso-baurenylacetate CC(=O)O[C@H]2CC[C@]1(C)/C5=C(CC[C@@H]1C2(C)C)/[C@@]4(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)C3[C@]4(C)CC5 0 SMIT05380 MOL003282 itcm_i_6857 6858 aflatoxins itcm_i_6858 6859 linamarin 554-35-8 11128 CHEMBL3039425 CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT07430 TCMID_I_12848 MOL005706 itcm_i_6859 6860 rubia akane ra-xv COc6ccc(C[C@H]4C(=O)N[C@@H](C)C(=O)N(C)[C@H]5Cc1ccc(cc1)Oc2cc(ccc2O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N4C)N(C)C5=O)cc6 3 cf_4534 itcm_i_6860 6861 saussureamine c 9998735 CHEMBL3220830 C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CN[C@@H](CC(=O)N)C(=O)O C=C1CCC2C(C(=O)OC2C3C1CCC3=C)CNC(CC(=O)N)C(=O)O 0 cf_4290 TCMID_I_19409 itcm_i_6861 6862 naphthalene 91-20-3 931 CHEMBL16293 C1=CC=C2C=CC=CC2=C1 C1=CC=C2C=CC=CC2=C1 2 SMIT02674 TCMID_I_23316 MOL003493 itcm_i_6862 6863 allyloxyethylene 3917-15-5 221523 C=CCOC=C C=CCOC=C 0 SMIT07686 MOL006005 itcm_i_6863 6864 2,3-didehydro ga9 C=C1C[C@]25C[C@H]1CC[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT03769 TCMID_I_26400 MOL001330 itcm_i_6864 6865 trans-p-menth-2-ene-1Α,7,8-triol 15516761 CC(C)([C@H]1CC[C@@](C=C1)(CO)O)O 0 SMIT16466 TCMID_I_13759 itcm_i_6865 6866 iridois SMIT01961 TCMID_I_23970 itcm_i_6866 6867 (z)-2-hexenyl hexanoate 56922-79-3 6436647 CCCCCC(=O)OC/C=C\CCC CCCCCC(=O)OCC=CCCC 0 SMIT09578 MOL008266 itcm_i_6867 6868 2-butyloctanoic acid 27610-92-0 33970 CHEMBL1789216 CCCCCCC(CCCC)C(=O)O CCCCCCC(CCCC)C(=O)O 0 SMIT09909 MOL008667 itcm_i_6868 6869 6-feruloylcatalpol 770721-33-0 24121289 CHEMBL2332349 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT04972 MOL002787 itcm_i_6869 6870 futoamide 23477-80-7 CC(C)CNC(=O)/C=C/CC/C=C/c1ccc2c(c1)OCO2 1 SMIT00398 TCMID_I_8034 MOL000335 itcm_i_6870 6871 octadecyne 629-89-0 69425 CCCCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCCCC#C 0 SMIT08903 MOL007471 itcm_i_6871 6872 Γ-patchoulene 508-55-4 C[C@H]1CC[C@]23C1C[C@H](C2(C)C)CCC3=C 0 SMIT00573 TCMID_I_16696 MOL004728|MOL011774 itcm_i_6872 6873 oleanolic acid 3-o-β-d-(6'- methylester)-glucuronopyranoside COC(=O)C6OC(OC5CCC1(C)C(CCC4(C)C1C/C=C\3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)C(O)C(O)C6O 0 cf_6980 itcm_i_6873 6874 2'-hydroxy-3 SMIT18386 TCMID_I_23549 itcm_i_6874 6875 methyl (2e,4e)-octadeca-2,4-dienoate 28061-47-4 6442145 CCCCCCCCCCCCC/C=C/C=C/C(=O)OC CCCCCCCCCCCCCC=CC=CC(=O)OC 0 SMIT06557 MOL004683 itcm_i_6875 6876 dah-3-keto-4-en 79559-59-4 5316932 CHEMBL240484 C1=CC=C(C=C1)CC/C=C/C(=O)CCC2=CC=CC=C2 C1=CC=C(C=C1)CCC=CC(=O)CCC2=CC=CC=C2 2 SMIT04786 MOL002568 itcm_i_6876 6877 8,10-dihydroxy-9-acetoxythymol 3-o-tiglate C/C=C(C)/C(=O)Oc1cc(C)ccc1[C@](O)(CO)COC(C)=O 1 SMIT15098 cf_4395 TCMID_I_5750 itcm_i_6877 6878 [6]-gingerdione (enol form) CCCCC/C(O)=C/C(=O)CCc1ccc(O)c(OC)c1 1 SMIT15543 cf_2531 TCMID_I_8385 itcm_i_6878 6879 isotanshinone iia 20958-15-0 626354 CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C 2 SMIT16089 TCMID_I_11728 itcm_i_6879 6880 nicotinic acid 59-67-6 938 CHEMBL573 C1=CC(=CN=C1)C(=O)O C1=CC(=CN=C1)C(=O)O 1 SMIT02577 TCMID_I_15519 MOL000421 itcm_i_6880 6881 triptotetraolide SMIT18079 TCMID_I_22002 itcm_i_6881 6882 5, 5, 9-trimethyltricyclo[ 7. 2. 2. 01,6 ]trideca-6,10, diene C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT09609 MOL008301 itcm_i_6882 6883 3Β,6Β-dihydroxy-11Α,12Α-epoxyolean-28,13Β-olide CC7(C)CCC56CCCC4(C)C2(C)CC(O)[C@@H]1C(C)(C)C(O)CCC1(C)[C@H]2C3OC3C4(CC5=O)C6C7 0 SMIT12996 MOL012204 itcm_i_6883 6884 1,2,3-trimethoxy-5-methyl benzene 80922 CHEMBL156710 CC1=CC(=C(C(=C1)OC)OC)OC 1 SMIT18034 TCMID_I_21903 itcm_i_6884 6885 robinetin 490-31-3 5281692 CHEMBL170405 C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O 3 SMIT06299 TCMID_I_18842 MOL004370 itcm_i_6885 6887 isoeicosane 1560-86-7 137081 CCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCC(C)C 0 SMIT10653 MOL009534 itcm_i_6887 6888 7-(6-o-malonyl-Β-d-glucopyransyloxy)-3-(4-hydroxyphenyl)-4h-1-benzopyran-4-one SMIT16420 TCMID_I_13438 itcm_i_6888 6889 subprogenin a 138822-63-6 101605318 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5=O)(C)CO)C)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5=O)(C)CO)C)C)C)(C)CO)O 0 SMIT05703 MOL003666 itcm_i_6889 6890 copadiene C=C2/C=C\[C@@H]1[C@@H]3[C@H](C(C)C)CC[C@]1(C)[C@@H]23 0 cf_5571 TCMID_I_4028 itcm_i_6890 6891 pent-3-en-2-one 112454-82-7 12248 CC=CC(=O)C CC=CC(=O)C 0 SMIT05225 MOL003091 itcm_i_6891 6892 methyl ganoderic acid dm C1C(=O)C([C@@H]2[C@](C1)(C1=C(C(=O)C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC/C=C(\C)/C(=O)OC)C)C)C)(C)C SMIT12226 TCMID_I_27685 MOL011303 itcm_i_6892 6893 carpesia lactone 5315718 CC1CCC2C(C(=O)OC2C3C1C(=O)C=C3C)C CC1CCC2C(C(=O)OC2C3C1C(=O)C=C3C)C 0 SMIT09800 TCMID_I_3220 MOL008526 itcm_i_6893 6894 oct-1-en-2-ol 142382-43-2 15372159 CCCCCCC(=C)O CCCCCCC(=C)O 0 SMIT13204 MOL012455 itcm_i_6894 6895 Γ-gurjunene 22567-17-5 15560285 C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@H]2C)C(=C)C CC1CCC(C=C2C1CCC2C)C(=C)C 0 SMIT08967 MOL007557 itcm_i_6895 6896 7,8-didehydrocimigenol 150972-72-8 101577840 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O 0 SMIT00318 TCMID_I_24467 MOL012023 itcm_i_6896 6897 (2z)-2-(2-oxoindolin-3-ylidene)indolin-3-one 479-41-4 10177 CHEMBL1276127 C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O 3 SMIT04144 MOL001782 itcm_i_6897 6898 wln: qvr bm1 119-68-6 67069 CHEMBL1528955 CNC1=CC=CC=C1C(=O)O CNC1=CC=CC=C1C(=O)O 1 SMIT07309 MOL005568 itcm_i_6898 6899 ziyu-glycoside i 35286-58-9 71609288 CHEMBL4060751 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT02515 TCMID_I_25044 itcm_i_6899 6900 n-(1',4'-dihydroxy-1',2',3',4'-tetrahydronaphthyl)-propyl-n-diphenylmethyl-n-3,3-dimethylbutylamine CC(C)(C)CCN(CCC[C@]2(O)CC[C@@H](O)c1ccccc12)C(c3ccccc3)c4ccccc4 3 SMIT01109 cf_5846 TCMID_I_6143 MOL010370 itcm_i_6900 6901 abrusin-2'-o-apioside 120727-04-0 [H][C@@]5(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c3c(OC)c(OC)c(O)c4c(=O)cc(c2ccc(O)cc2)oc34)OC[C@](O)(CO)C5O 3 SMIT09061 MOL007675 itcm_i_6901 6902 2-ethenyl-1,3-dithia-cyclohex-5-ene 80028-57-5 133337 C=CC1SCC=CS1 C=CC1SCC=CS1 0 SMIT09676 MOL008371 itcm_i_6902 6903 4-methylene-dl-proline 152301 CHEMBL1193438 C=C1C[C@H](NC1)C(=O)O 0 SMIT16611 TCMID_I_14383 itcm_i_6903 6904 celereoin 74560-02-4? 5315768 CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O 2 SMIT11509 TCMID_I_3375 MOL010458 itcm_i_6904 6905 clemontanoside b 129932-83-8 179846 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O 0 SMIT09151 MOL007776 itcm_i_6905 6906 moxartenone 10423591 CC1=CC(=O)C2C3C1[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C CC1=CC(=O)C2C3C1C2(CCC(C3(C)C)OC(=O)C)C 0 cf_176 TCMID_I_14995 itcm_i_6906 6907 kudinoside f_qt C[C@@H](O)/C=I/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H](CO)O[C@H](CO)C(C)O 0 SMIT08125 MOL006520 itcm_i_6907 6908 paeonin,c C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT08546 TCMID_I_29764 MOL007030 itcm_i_6908 6909 1,2,3,4,6-penta-o-galloyl-beta-d-glucopyranoside 60768-30-1 65238 CHEMBL382408 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 5 SMIT02617 TCMID_I_23491 itcm_i_6909 6910 7-hydroxy-8-(2-hydroxyethyl)coumarin O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT08035 MOL006415 itcm_i_6910 6911 r-methyl 2-pyrrolidin-2-yl-acetate 132482-05-4 12990562 CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)OC CC(C)(C)OC(=O)N1CCCC1CC(=O)OC 0 SMIT11100 MOL010021 itcm_i_6911 6912 3-decenoic acid 53678-20-9 5282725 CCCCCC/C=C/CC(=O)O CCCCCCC=CCC(=O)O 0 SMIT11195 MOL010124 itcm_i_6912 6913 cimicifugc acid 5315866 COC1=CC(=CC(=C1)O)C2C(C3=C(O2)C(=CC(=C3)/C=C/C(=O)O)OC)CO 2 cf_5026 itcm_i_6913 6914 norglaucing 21848-62-4 30835 COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC 2 SMIT06179 MOL004221 itcm_i_6914 6915 stigmast-7-enol 6869-99-4 3080632 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT08340 MOL006774|MOL007689 itcm_i_6915 6916 picfeltarraegenin iii CC(C)(O)/C5=C/C(=O)[C@](C)([C@H]3[C@H](O)C[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC[C@@H](O)C1(C)C)[C@]2(C)C(=O)C[C@]34C)O5 0 cf_3703 TCMID_I_17276 itcm_i_6916 6917 dehydrodiconiferyl alcohol 4,γ'-di-o-β-d-glucopyranoside COc4ccc([C@H]3Oc2c(OC)cc(/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2[C@@H]3CO)cc4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 2 cf_2166 itcm_i_6917 6918 senkyunolide-r 172549-37-0 101686923 CC[C@H](/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1)O CCC(C=C1C2=C(C(C(CC2)O)O)C(=O)O1)O 0 SMIT04409 MOL002105 itcm_i_6918 6919 phenethyl,vanillate COc2ccc(CCOC(=O)c1ccc(O)c(OC)c1)cc2 2 SMIT12800 TCMID_I_27954 MOL011979 itcm_i_6919 6920 wln: r2r 103-29-7 7647 CHEMBL440895 C1=CC=C(C=C1)CCC2=CC=CC=C2 C1=CC=C(C=C1)CCC2=CC=CC=C2 2 SMIT13365 MOL012625 itcm_i_6920 6921 (?-cypera-2,4(15)-diene 91710045 CC1CCC2CC3C1(C2(C)C)C=CC3=C 0 SMIT14874 TCMID_I_4573 itcm_i_6921 6922 pha 5297/2/9 135887873 CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C 3 SMIT02727 MOL000041 itcm_i_6922 6923 cnh 1831512 6432654 [C-]#[NH+] [C-]#[NH+] 0 SMIT07431 MOL005707 itcm_i_6923 6924 (2s,3s)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11615 MOL010594 itcm_i_6924 6925 2-methyl-butanol-1-ol CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11752 MOL010756 itcm_i_6925 6926 tuberosine a 219773-49-6 5322166 COC1=C(C=CC(=C1)CCNC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT12866 TCMID_I_22065 MOL012052 itcm_i_6926 6927 dehydroeburicoic acid 1818670 15250826 CHEMBL1744446 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O 0 SMIT00930 TCMID_I_4908 MOL000300 itcm_i_6927 6928 12-hydroxycorynoline 104574-44-9 101806253 C[C@]12[C@H](C(C3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O)O 2 SMIT00731 cf_3648 TCMID_I_9937 MOL008631 itcm_i_6928 6929 20(s)-ginsenoside-rg2 52286-74-5 12912322 CHEMBL1095005 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT07066 MOL005283 itcm_i_6929 6930 malagashanol 100978884 C[C@@H]1[C@H]([C@@H]2C[C@H]3C4(CCN3C)[C@H]([C@@H]2CO1)N(C5=CC=CC=C45)C(=O)C)CO CC1C(C2CC3C4(CCN3C)C(C2CO1)N(C5=CC=CC=C45)C(=O)C)CO 1 cf_4070 TCMID_I_13410 itcm_i_6930 6931 2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one 38356372 C1=CC=C2C(=C1)NC(=O)[C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT04091 MOL001722 itcm_i_6931 6932 ergosta-7,22-diene-3beta-yl palmitate C1[C@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)OC(=O)CCCCCCCCCCCCCCC SMIT12097 TCMID_I_27725 MOL011166 itcm_i_6932 6933 3-Β-d-glucopyranosyloxy-5-phenylvaleric acid CC7(CO)OC(C(=O)O)(C1CCC45C1CC[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(CO)[C@@H]2CC[C+]346C[C@@H]56)C[C@H](O)[C@@H]7O 0 SMIT07853 MOL006196 itcm_i_6933 6934 villosol 60077-62-5 5490819 CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O 3 SMIT04051 TCMID_I_22464 MOL001675 itcm_i_6934 6935 3-[ 2?-( 5?- hydroxymethyl) furyl ] -1 ( 2h) -isoquinolinone-7-o-beta-d-glucoside O=c3[nH]c(c1ccc(CO)o1)cc4ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc34 3 SMIT04096 MOL001727 itcm_i_6935 6936 d-mannitol TCMID_I_13497 itcm_i_6936 6937 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one 8001-56-7 11473265 CHEMBL181576 CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C 2 SMIT04013 MOL001628 itcm_i_6937 6938 methylbenzylideneacetone 1901-26-4 5370646 CHEMBL3105852 C/C(=C\C1=CC=CC=C1)/C(=O)C CC(=CC1=CC=CC=C1)C(=O)C 1 SMIT10684 MOL009568 itcm_i_6938 6939 kaempferol-7-o-glucoside 16290-07-6 10095180 CHEMBL469441 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT16152 TCMID_I_12059 itcm_i_6939 6940 odd 2420-56-6 5282800 CHEMBL1093743 CCCCC/C=C\C=C\CCCCCCCCC(=O)O CCCCCC=CC=CCCCCCCCCC(=O)O 0 SMIT06375 MOL004454 itcm_i_6940 6941 astersaponin g C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1OC(=O)[C@]29CCC(C)(C)C[C@H]2/C8=C/C[C@@H]7[C@@]6(C)C[C@@H]5OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]4O[C@@H]5C(C)(C)[C@@H]6CC[C@@]7(C)[C@]8(C)C[C@H]9O)[C@H](O)[C@H](O)[C@H]%10O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O 0 SMIT14399 cf_6246 TCMID_I_1927 itcm_i_6941 6942 6-o-digalloyl-1, 2, 3-tri-o-galloyl-beta-d-glucopyranoside SMIT18374 TCMID_I_23477 itcm_i_6942 6943 4,4-dimethyloxolan-2-one 13861-97-7 26312 CC1(CC(=O)OC1)C CC1(CC(=O)OC1)C 0 SMIT09646 MOL008339 itcm_i_6943 6944 cornin 548-37-8 73467 CHEMBL1080178 C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT07289 cf_4004 TCMID_I_4060 MOL005544 itcm_i_6944 6945 azukisaponin 82793-02-0 158253 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09198 MOL007839 itcm_i_6945 6946 cis-p-menth-2-ene-1Α,7,8-triol 10947351 C/C=C/C=C/[C@@H](C[C@H](CCO)O)O 0 SMIT16465 TCMID_I_13758 itcm_i_6946 6947 (2e)-2-decene-4,6-diyne-1,8-diol 8-o-β-d-apiofuranosyl-(1->6)-β-d-glucopyranoside CC[C@H](C#CC#C/C=C/CO)O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O 0 cf_1073 itcm_i_6947 6948 dmqt 5188-73-8 5281603 CHEMBL487810 COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O 3 SMIT08855 MOL007412 itcm_i_6948 6949 farnesane 3891-98-3 19773 CCC(C)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCC(C)C 0 SMIT04598 TCMID_I_40248 MOL002336 itcm_i_6949 6950 oxychleidonine C[N@@]6C(=O)c2c(ccc1OCOc12)C5[C@@H](O)Cc4cc3OCOc3cc4C56 2 SMIT03881 MOL001471 itcm_i_6950 6951 achyranthoside e butyl dimethyl ester_qt CCCCOC(=O)[C@H]6OC(O[C@@H]5CCC4(C)C3C/C=C\2C1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CCC4C5(C)C)C(O)C(O[C@H](OCC(=O)OC)C(=O)OC)C6O 0 SMIT13245 MOL012496 itcm_i_6951 6952 kadsutherin 99481-39-7 76032888 CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C 2 SMIT10379 TCMID_I_12011 MOL009216 itcm_i_6952 6953 sanchinoside c1 22427-39-0 441923 CHEMBL501637 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT07116 MOL005341 itcm_i_6953 6954 2,3,5-trimethylcyclopent-en-1-one CC1=C(C)C[C@H](C)C1=O 0 SMIT13124 MOL012361 itcm_i_6954 6955 solanidine-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside SMIT17747 TCMID_I_20042 itcm_i_6955 6956 2-benzylidenesuccinic acid 5653-88-3 820630 C1=CC=C(C=C1)/C=C(/CC(=O)O)\C(=O)O C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O 1 SMIT07454 TCMID_I_17112 MOL005738 itcm_i_6956 6957 patchulane 19078-35-4 29408 CC1CCC23C1CC(C2(C)C)CCC3C CC1CCC23C1CC(C2(C)C)CCC3C 0 SMIT09515 TCMID_I_29362 MOL008196 itcm_i_6957 6958 mucic acid 1,4-lactone 5-0-gallate O=C(O)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]2OC(=O)[C@H](O)[C@H]2O 1 SMIT08359 MOL006796 itcm_i_6958 6959 3,6-dihydroxy-p-menth-1-ene 13919075 CC1=C[C@H]([C@@H](C[C@H]1O)C(C)C)O 0 SMIT03707 TCMID_I_27856 MOL001260 itcm_i_6959 6960 2,3-dimethyl octane 7146-60-3 23531 CCCCCC(C)C(C)C CCCCCC(C)C(C)C 0 SMIT12431 MOL011551 itcm_i_6960 6961 fuzinoside 102339571 C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)OC(CO)CO)O)O)O)O)O C(C(CO)OC1C(C(C(O1)C(CO)O)OC2C(C(C(O2)C(CO)O)O)O)O)O 0 SMIT15431 cf_2318 TCMID_I_8041 itcm_i_6961 6962 esculentoside n 141890-69-9 197456 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC 0 SMIT05811 MOL003792 itcm_i_6962 6963 beta-d-glucopyranose, 1-thio-, 1-(1-methoxy-n-(sulfooxy)-1h-indole-3-ethanimidate) 5187-84-8 9576416 CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT02706 MOL000017 itcm_i_6963 6964 bergaptin 7380-40-7 5471349 CHEMBL1078442 CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C 3 SMIT04284 MOL001951 itcm_i_6964 6965 mahuannin f CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10346 MOL009182 itcm_i_6965 6966 methyl (4r)-4-[(5r,7s,10s,13r,14r,15s,17r)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate 648430-32-4 [H][C@]1([C@H](C)CCC(=O)OC)CC(O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])C[C@@H]4O.[H] 0 SMIT12231 MOL011309 itcm_i_6966 6967 (5s,6s,7r)-2-[2-(2-acetoxyphenyl)ethyl]-5alpha,6beta,7alpha-triacetoxy-5,6,7,8-tetrahydrochromone (ah9) 5322045 CC(=O)O[C@H]1C(CC2=C(C1OC(=O)C)C(=O)C=C(O2)CCC3=CC=CC=C3OC(=O)C)OC(=O)C 2 SMIT18830 TCMID_I_25321 itcm_i_6967 6968 beta-santalol s SMIT01734 TCMID_I_23401 itcm_i_6968 6969 [(5s,6r,7r,8s)-5,7,8-triacetyloxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrochromen-6-yl] ethanoate 21636049 CC(=O)O[C@H]1[C@H]([C@@H](C2=C([C@@H]1OC(=O)C)C(=O)C=C(O2)CCC3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C 2 SMIT05318 MOL003201 itcm_i_6969 6970 methyl nervonate 2733-88-2 5364841 CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC 0 SMIT09097 MOL007718 itcm_i_6970 6971 farnesol acetate 29548-30-9 94403 CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C 0 SMIT03220 TCMID_I_33417 MOL000674 itcm_i_6971 6972 1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene 24798692 C/C/1=C\CC(/C=C\CC(=C)CCC1)(C)C CC1=CCC(C=CCC(=C)CCC1)(C)C 0 SMIT04336 MOL002017 itcm_i_6972 6973 rystal 621-42-1 12124 CHEMBL9419 CC(=O)NC1=CC(=CC=C1)O CC(=O)NC1=CC(=CC=C1)O 1 SMIT03665 MOL001214 itcm_i_6973 6974 zno itcm_i_6974 6975 vitamin c 50-81-7 54670067 TCMID_I_23170 MOL001691 itcm_i_6975 6976 arginine TCMID_I_25040 itcm_i_6976 6977 8-deoxylactucin 65725-10-2 442196 CHEMBL365239 CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO 0 cf_3529 TCMID_I_5186 itcm_i_6977 6978 4,4-dimethylhexanal 5932-91-2 22218 CCC(C)(C)CCC=O CCC(C)(C)CCC=O 0 SMIT13968 MOL013298 itcm_i_6978 6979 isn 1453-82-3 15074 CHEMBL271717 C1=CN=CC=C1C(=O)N C1=CN=CC=C1C(=O)N 1 SMIT04146 MOL001785 itcm_i_6979 6980 pisatin 469-01-2 101689 CHEMBL1784262 COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O 2 SMIT03984 TCMID_I_17463 MOL001594 itcm_i_6980 6981 ba (van) 103-50-4 7657 CHEMBL152299 C1=CC=C(C=C1)COCC2=CC=CC=C2 C1=CC=C(C=C1)COCC2=CC=CC=C2 2 SMIT11185 MOL010114 itcm_i_6981 6982 9,10,12,13,15,16-trimethylene octodecanoate C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT10305 TCMID_I_27487 MOL009131 itcm_i_6982 6983 penconazol 66246-88-6 91693 CHEMBL481474 CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl 2 SMIT03682 MOL001233 itcm_i_6983 6984 1-Piperoylpiperidine TCMID_I_17437 MOL001592 itcm_i_6984 6985 (e, e)-1,3,5-tridecatriene-7,9,11-triyne 5322029 CC#CC#CC#C/C=C/C=C/C=C 0 SMIT17990 TCMID_I_21601 itcm_i_6985 6986 .alpha.-t ohme deriv. 13059-93-3 454740 CHEMBL90170 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO 3 SMIT05470 MOL003392 itcm_i_6986 6987 glycyrrhizic acid ammonium salt 62074 itcm_i_6987 6989 beta-sitosterol-beta-d-glucopyranoside_qt C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09847 MOL008584 itcm_i_6989 6990 zhebeiresinol COc3cc([C@@H]2OC[C@H]1C(=O)OC[C@H]12)cc(OC)c3O 1 SMIT06365 cf_6109 TCMID_I_22980 MOL004443 itcm_i_6990 6991 1,2-benzenedicarboxylicacid, mono(2-ethyl) hexylester 4376-20-9 20393 CHEMBL1867438 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O 1 SMIT07224 MOL005472 itcm_i_6991 6992 ()-menthol 89-78-1 1254 CHEMBL256087 CC1CCC(C(C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT03217 MOL000671 itcm_i_6992 6993 compound 1a (periploca sepium) COCC(=O)[C@]3(O)CC[C@]4(O)[C@@H]2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C 0 cf_5595 itcm_i_6993 6994 l-asarinine SMIT18656 TCMID_I_24588 itcm_i_6994 6995 ginsenoside-ra2 83459-42-1 100941543 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)C 0 SMIT18953 TCMID_I_25719 MOL005329 itcm_i_6995 6996 20(r)-ginsenoside rg3 46887680 CHEMBL1095008 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT18323 TCMID_I_23273 itcm_i_6996 6997 aster saponin b CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11493 MOL010442 itcm_i_6997 6998 kaempferol-7-o-Α-l-rhamnoside C=C2CC[C@H](OC)[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06553 MOL004676 itcm_i_6998 6999 ginsenoside ib C=C(C)[C@@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]6(C)[C@@H]2[C@H](O)C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]4CC[C@]56C 0 SMIT15563 cf_4627 TCMID_I_8413 itcm_i_6999 7000 3alpha-hydroxy-olean-12-en-24-oic-acid 471-66-9 637234 CHEMBL395428 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C 0 SMIT03692 MOL001243 itcm_i_7000 7001 collidine 108-75-8 7953 CHEMBL1209580 CC1=CC(=NC(=C1)C)C CC1=CC(=NC(=C1)C)C 1 SMIT13757 MOL013057 itcm_i_7001 7002 o-thymol 499-75-2 10364 CHEMBL281202 CC1=C(C=C(C=C1)C(C)C)O CC1=C(C=C(C=C1)C(C)C)O 1 SMIT02899 MOL000259 itcm_i_7002 7003 jujuboside c_qt 194851-84-8 92043344 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT13698 MOL012989 itcm_i_7003 7004 breviscapine 27740-01-8 185617 CHEMBL487805 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O 3 cf_1992 TCMID_I_2606 itcm_i_7004 7005 (2r,4r)-2-phenylchroman-4-ol 487-25-2 253959 C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O 2 SMIT11304 MOL010242 itcm_i_7005 7006 3β-[(α-l-arabinopyranosyl)oxy]-19α-hydroxyurs-12-en-28-oic acid C[C@@H]6CC[C@]5(C(=O)O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)CC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)[C@@H]2CC[C@]34C)C5[C@]6(C)O 0 cf_2003 itcm_i_7006 7007 (e)-4-[(1r,5r)-2,5,6,6-tetramethyl-1-cyclohex-2-enyl]but-3-en-2-one 127-42-4 5371084 CHEMBL1371285 CCC(=O)/C=C/C1C(=CCCC1(C)C)C CCC(=O)C=CC1C(=CCCC1(C)C)C 0 SMIT12482 MOL011606 itcm_i_7007 7008 oxyphyllenodiol b 363610-32-6 5279294 CHEMBL71393 CC(C)[C@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O CC(C)C1CCC(=O)C2=C1C(C(CC2)(C)O)O 0 SMIT10491 TCMID_I_16452 MOL009348 itcm_i_7008 7009 (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone 52811-37-7 3938139 CHEMBL1613209 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O 2 SMIT05123 MOL002977 itcm_i_7009 7010 4,4-dimethylcyclopent-2-en-1-one 22748-16-9 140955 CC1(CC(=O)C=C1)C CC1(CC(=O)C=C1)C 0 SMIT03811 MOL001375 itcm_i_7010 7011 melianone 6553-27-1 99981 CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C 0 SMIT04360 cf_3673 TCMID_I_13662 MOL002047|MOL006401|MOL010661 itcm_i_7011 7012 3Α,21Α,22Α,28-tetrahydroxyolean-12-ene-28-o-Β-d-xylopyranoside CC6(C)CC4/C3=C/CC2C1(C)CCC(O)C(C)(C)C1CCC2(C)C3(C)CCC[C@]4(COC5OCC(O)C(O)C5O)C(O)C6O 0 SMIT12578 MOL011709 itcm_i_7012 7013 raffinose TCMID_I_18511 MOL000841 itcm_i_7013 7014 3-ethylcyclopent-2-en-1-one 5682-69-9 557256 CCC1=CC(=O)CC1 CCC1=CC(=O)CC1 0 SMIT05979 MOL003986 itcm_i_7014 7015 24-o-acetylcimigenol-3-o-beta-d-xylopyranoside_qt CC(=O)CC(C6CC(C)C5C4(C)CCC13CC12CCC(O)C(C)(C)C2CC[C@H]3C4(C)C(O)C5(O)O6)C(C)(C)O 0 SMIT12820 MOL012003 itcm_i_7015 7016 olibanumol,c 366802-85-9 CC(C)[C@]1(CCC(=CC1)CO)O 0 SMIT03733 TCMID_I_28259 MOL001288 itcm_i_7016 7017 segetalin a 161875-97-4 10483858 CHEMBL378333 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C 2 SMIT10116 MOL008907 itcm_i_7017 7018 paniculonol isovalerate COc2ccc1ccc(=O)oc1c2CC(=O)C(C)(C)OC(=O)CC(C)C 2 cf_3465 TCMID_I_16605 itcm_i_7018 7019 (5e,9z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 19912-61-9 636458 CHEMBL324514 C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2C CC1=CCC2=C(CC(=CCC1)C)OC=C2C 1 SMIT02730 MOL000048 itcm_i_7019 7020 moracin f 73338-85-9 5319889 CHEMBL3397393 COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC 3 SMIT05870 TCMID_I_14950 MOL003860 itcm_i_7020 7021 cis-thujopsene 470-40-6 11401461 CC1=CC[C@]2(CCCC([C@@]23[C@@H]1C3)(C)C)C CC1=CCC2(CCCC(C23C1C3)(C)C)C 0 SMIT04349 MOL002033 itcm_i_7021 7022 decahydro-2,3-dimethyl-naphthalene 1008-80-6 13885 CC1CC2CCCCC2CC1C CC1CC2CCCCC2CC1C 0 SMIT13716 MOL013009 itcm_i_7022 7023 epicamphor 10292-98-5 12309505 C[C@@]12CC[C@@H](C1(C)C)C(=O)C2 CC1(C2CCC1(CC2=O)C)C 0 SMIT12928 MOL012128 itcm_i_7023 7024 scabraside 87686-79-1 159134 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O 2 SMIT05287 TCMID_I_28472 MOL003161 itcm_i_7024 7025 1-(2,7-dihydroxy-4-methoxy-1-phenanthryl)-4-methoxyphenanthrene-2,7-diol CO[C@@H]5C[C@H](O[C@H]4CC[C@@]1(C)/C(=C\C[C@]2(O)C1C[C@@H](OC(=O)/C=C(C)/C(C)C)C3(CC(C)=O)[C@@H](O)CC[C@]23C)C4)O[C@H](C)[C@@H]5O[C@H]8C[C@@H](OC)[C@@H](O[C@H]7C[C@@H](OC)[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O7)[C@@H](C)O8 0 SMIT07488 MOL005776 itcm_i_7025 7026 5alpha-androstane-3-beta,17alpha-diol itcm_i_7026 7027 1-methyl-6-isopropylienebicyclo[3.1.0] hexane C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT08927 MOL007512 itcm_i_7027 7028 diosmetin 7-o-Β-d-glucopyranoside 11016019 CHEMBL488001 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT15187 TCMID_I_6452 itcm_i_7028 7029 dehydroroemerine 36285-03-7 161899 CHEMBL1171263 CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 3 SMIT08691 MOL007212 itcm_i_7029 7030 caffeic acid TCMID_I_23231 MOL000223 itcm_i_7030 7031 uvadex 298-81-7 4114 CHEMBL416 COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 3 SMIT04286 MOL001953 itcm_i_7031 7032 phillygenin 487-39-8 3083590 CHEMBL2260010 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2 SMIT01564 TCMID_I_17129 itcm_i_7032 7033 dehydrobruceine a 73435-47-9 21125878 CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC 0 SMIT09392 MOL008060 itcm_i_7033 7034 quercetin 3-o-rhamnopyranosyl_qt O=c3c(O)c(c1ccc(O)c(O)c1)[o+]c2/C=C(O)\CC(O)=c23 1 SMIT03859 MOL001434 itcm_i_7034 7035 dimethyl anthranilate 85-91-6 6826 CHEMBL1409791 CNC1=CC=CC=C1C(=O)OC CNC1=CC=CC=C1C(=O)OC 1 SMIT05948 MOL003949 itcm_i_7035 7036 jioglutin a C/C1=C/C=C(C(C)C)\CC/C(C)=C\CC/C(C)=C/CC1 0 SMIT05735 TCMID_I_11870 MOL003705 itcm_i_7036 7037 ledebouriellol 5318962 CHEMBL2059291 C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C 2 SMIT00821 TCMID_I_12596 MOL011747 itcm_i_7037 7038 nimbolin a 6443004 CC(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C5C2C1(CO5)C)OC(=O)/C=C/C6=CC=CC=C6)C)C7=COC=C7)C)C)OC(=O)C CC(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C5C2C1(CO5)C)OC(=O)C=CC6=CC=CC=C6)C)C7=COC=C7)C)C)OC(=O)C 2 SMIT04366 cf_3678 TCMID_I_15601 MOL002053 itcm_i_7038 7039 smilagenin 126-18-1 91439 CHEMBL4465923 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT05898 TCMID_I_20009 MOL003894 itcm_i_7039 7040 hydroxyanthraquinone 129-43-1 8512 CHEMBL501834 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O 2 SMIT10628 MOL009506 itcm_i_7040 7041 sarothralin g 130756-15-9 6439304 CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C/C=C(\C)/CCC=C(C)C)O)C(=O)C3=CC=CC=C3)O)O CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)CC=C(C)CCC=C(C)C)O)C(=O)C3=CC=CC=C3)O)O 2 SMIT09228 MOL007871 itcm_i_7041 7042 10-epi-Γ-eudesmol acetate 57407173 CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)OC(=O)C 0 SMIT03652 MOL001198 itcm_i_7042 7043 maackoline C=C1/C=C\C([C@](C)(C)O)CC1 0 SMIT06468 MOL004577 itcm_i_7043 7044 qt_safflomin-c O=C(O)C[C@H](/C2=C(O)/C(=C(O)\C=C/c1ccc(O)cc1)C(=O)[C@@H](O)C2=O)c3ccc(O)cc3 2 SMIT04914 MOL002724 itcm_i_7044 7045 tubocurarine 57-95-4 6000 CHEMBL339427 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC 4 SMIT10511 MOL009372 itcm_i_7045 7046 decyl acetate 112-17-4 8167 CHEMBL2228458 CCCCCCCCCCOC(=O)C CCCCCCCCCCOC(=O)C 0 SMIT03676 TCMID_I_33657 MOL001227 itcm_i_7046 7047 anemosapogenin 85999-40-2 21672692 CHEMBL251308 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O 0 SMIT04290 TCMID_I_1180 MOL001957|MOL001960|MOL004543 itcm_i_7047 7048 oleanic acid 508-02-1 10494 CHEMBL168 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04506 TCMID_I_39384 MOL002215 itcm_i_7048 7049 beta-amyrin-3-acetate SMIT18362 TCMID_I_23427 itcm_i_7049 7050 9,10-methylene octadecanoate 10152-62-2 543406 CCCCCCCCC1CC1CCCCCCCC(=O)OC CCCCCCCCC1CC1CCCCCCCC(=O)OC 0 SMIT10276 TCMID_I_27485 MOL009095 itcm_i_7050 7051 3,4,7-trimethoxycoumarin 29076-72-0 606454 COC1=CC2=C(C=C1)C(=C(C(=O)O2)OC)OC COC1=CC2=C(C=C1)C(=C(C(=O)O2)OC)OC 2 SMIT13925 MOL013246 itcm_i_7051 7052 isomenthol 20752-33-4 6432468 C[C@H]1CC[C@H]([C@@H](C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT06295 TCMID_I_32814 MOL004365 itcm_i_7052 7053 anomalamide 13855372 CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 SMIT14318 TCMID_I_1345 itcm_i_7053 7054 demethoxycapillarisin 61854-36-2 5316511 C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT09380 MOL008046 itcm_i_7054 7055 n-(2'-hydroxy-tetracosanosyl) C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09624 MOL008316 itcm_i_7055 7056 rubescensin h C=C1[C@@H](O)[C@]24[C@H](O)[C@@H]1C[C@H](OC=O)[C@H]2[C@]35CCCC(C)(C)[C@H]3[C@H](O)[C@@]4(O)OC5 0 cf_2088 TCMID_I_18962 itcm_i_7056 7057 cannabiscitrin 520-14-9 5486615 C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O 3 SMIT10444 TCMID_I_3084 MOL009291 itcm_i_7057 7058 cadinanetriol 23241671 CC(C)[C@H]1CC[C@@]([C@@H]2[C@@H]1[C@H]([C@@](CC2)(C)O)O)(C)O CC(C)C1CCC(C2C1C(C(CC2)(C)O)O)(C)O 0 SMIT03553 MOL001075 itcm_i_7058 7059 3'-hydroxy-4--methoxyisoflavone-7-o-beta-d-glucoside SMIT18762 TCMID_I_25063 itcm_i_7059 7060 (r)-()-3-methylcyclopentanone 1757-42-2 15650 CC1CCC(=O)C1 CC1CCC(=O)C1 0 SMIT12690 MOL011842 itcm_i_7060 7061 timosaponin a iii 41059-79-4 15953793 CHEMBL504012 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06423 MOL004509 itcm_i_7061 7062 d-8-acetoxycarvotanacetone 24209837 CC1=CC[C@H](CC1=O)C(C)(C)OC(=O)C 0 SMIT14116 TCMID_I_139 itcm_i_7062 7063 atractylnolide ii 73069-14-4 14448070 CHEMBL485805 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C 0 SMIT18442 TCMID_I_23809 itcm_i_7063 7064 ibericin 17526-17-9 28578 CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT07803 MOL006142 itcm_i_7064 7065 smr000232333 5171-37-9 9885603 CHEMBL562222 C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 SMIT09757 MOL008470 itcm_i_7065 7066 genkdaphin 5317554 C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=CC6=C(C=C5)OCO6 2 SMIT10801 TCMID_I_8285 MOL009712 itcm_i_7066 7067 1-phenyl-2,4-hexadiyne-1-ol 1574-95-4 5320528 CC#CC#CC(C1=CC=CC=C1)O CC#CC#CC(C1=CC=CC=C1)O 1 SMIT17184 cf_5927 TCMID_I_17109 itcm_i_7067 7068 methyl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoate 10131824 COC(=O)C1=CC(=C(C(=C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 2 SMIT08735 MOL007267 itcm_i_7068 7069 6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromone 11087237 C1=CC(=CC=C1CCC2=CC(=O)C3=C(O2)C=CC(=C3)O)O 3 SMIT15857 TCMID_I_10211 itcm_i_7069 7070 yadanzioside a 95258-15-4 72956 CHEMBL2367704 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09395 TCMID_I_22844 MOL008064 itcm_i_7070 7071 isoastragaloside1,3 3 C1=CC(C(C(=C1)C(=O)O)O)O 0 SMIT02476 TCMID_I_23555 itcm_i_7071 7072 saucerneol 88497-86-3 73199957 CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C 3 SMIT17599 cf_4806 TCMID_I_19382 itcm_i_7072 7073 trans-nepetalactone 490-10-8 92770 CC1CCC2C1C(=O)OC=C2C CC1CCC2C1C(=O)OC=C2C 0 SMIT05331 TCMID_I_15477 MOL003216 itcm_i_7073 7074 cyclo-(ala-val) 13783106 CHEMBL4461757 C[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C 0 SMIT14842 TCMID_I_4463 itcm_i_7074 7075 quercetin-3-Β-d-xylopyranoside 5320861 CHEMBL488198 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT17404 TCMID_I_18392 itcm_i_7075 7076 ethylnaphthalene 1127-76-0 14315 CHEMBL317740 CCC1=CC=CC2=CC=CC=C21 CCC1=CC=CC2=CC=CC=C21 2 SMIT09622 MOL008314 itcm_i_7076 7077 ergosta-7,22-dien-3Β,5Α,6Α-triol [C@H]1(CC[C@@]2([C@](C1)([C@@H](C=C1[C@@H]2CC[C@@]2([C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C(C)C)C)C)O)O)C)O SMIT12095 MOL011164 itcm_i_7077 7078 ferrous sulfate 7720-78-7 24393 itcm_i_7078 7079 synthol 91-16-7 7043 CHEMBL1668603 COC1=CC=CC=C1OC COC1=CC=CC=C1OC 1 SMIT07778 MOL006108 itcm_i_7079 7080 tenuifoliose f COc9cc(/C=C/C1(OC(C)=O)C[C@H]8O[C@@H](O[C@H]5C(OC1=O)[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)/C=C/c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c4ccccc4)[C@@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]8OC(C)=O)ccc9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O 3 cf_6038 TCMID_I_20929 itcm_i_7080 7081 3-hydroxycoumarin,folic acid Nc3nc(O)c2nc(CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)cnc2n3 3 cf_1465 itcm_i_7081 7082 3-oxo-22Α-hydroxyurs-12-en-27,28-dioc acid C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09745 MOL008455 itcm_i_7082 7083 [(4r)-4-isopropenyl-1-cyclohexenyl]methanol 536-59-4 10819 CHEMBL444711 CC(=C)C1CCC(=CC1)CO CC(=C)C1CCC(=CC1)CO 0 SMIT07464 MOL005752 itcm_i_7083 7084 lacticacid 50-21-5 612 CHEMBL1200559 CC(C(=O)O)O CC(C(=O)O)O 0 SMIT16234 TCMID_I_12431 itcm_i_7084 7085 (-)-gallocatechol gallate 4233-96-9 199472 CHEMBL264938 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT11921 MOL010958 itcm_i_7085 7086 sanggenone m 92280-11-0 44559964 CHEMBL459611 CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)OC(C=C5)(C)C)O)C CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C5=C(C=C4O)OC(C=C5)(C)C)O)C 2 SMIT13491 MOL012760 itcm_i_7086 7087 neokadsuranic acid b 123828-59-1 138111911 CC(CCC=C(C)C(=O)O)C1CC[C@@]2([C@@H](C1=C)CC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C(C1=C)CC3=C2CCC4C3(CCC(=O)C4(C)C)C)C 0 SMIT04650 TCMID_I_25422 MOL002401 itcm_i_7087 7088 (-)-epicatechin-pentaacetate 20194-41-6 3363314 CHEMBL1336025 CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C 2 SMIT01056 TCMID_I_25802 MOL002231 itcm_i_7088 7089 (e)-linalol pyranoxide 41720-62-1 6427788 C[C@]1(CC[C@H](C(O1)(C)C)O)C=C CC1(C(CCC(O1)(C)C=C)O)C 0 SMIT05093 MOL002944 itcm_i_7089 7090 2-formylpyrrole 1003-29-8 13854 CHEMBL2229658 C1=CNC(=C1)C=O C1=CNC(=C1)C=O 1 SMIT07153 MOL005381 itcm_i_7090 7091 rutinum TCMID_I_33181 itcm_i_7091 7093 (2r)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one C=C/C(C)=C/C[C@H]1CC1(C)C 0 SMIT06666 MOL004816 itcm_i_7093 7094 methyl(2,4-dihydroxy-3-formyl-6-methoxy)-phenylketone 52117-67-6 610933 CC(=O)C1=C(C=C(C(=C1O)C=O)O)OC 1 SMIT16588 TCMID_I_14294 itcm_i_7094 7095 crystal vi 70-47-3 6267 CHEMBL58832 C([C@@H](C(=O)O)N)C(=O)N C(C(C(=O)O)N)C(=O)N 0 SMIT03035 MOL000429 itcm_i_7095 7096 5-chloro-Α-terthiophene Cl/C3=C/C=C(/C2=C/C=C(/C1=C/C=C\C1)\C2)\C3 0 SMIT13563 MOL012835 itcm_i_7096 7097 oleanolicacid-3-o-Β-d-glucopyranosyl(1?)-Β-d-glucopyranosyl(1?)-Β-d-ribopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-Α-l-arabi-nopyranoside 100928192 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O 0 SMIT16978 TCMID_I_16045 itcm_i_7097 7098 (s)-matsutake alcohol 24587-53-9 2724898 CCCCC[C@@H](C=C)O CCCCCC(C=C)O 0 SMIT03250 MOL000709 itcm_i_7098 7099 cinobufotalin TCMID_I_3732 itcm_i_7099 7100 (-)-maackiain-3-o-glucosyl-6'-o-malonate O=C(O)CC(=O)OC[C@H]6O[C@@H](Oc1ccc4c(c1)OCC5c3cc2OCOc2cc3OC45)[C@H](O)[C@@H](O)[C@@H]6O 2 SMIT08230 MOL006650 itcm_i_7100 7101 stock1n-06254 7682-65-7 442366 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC 4 SMIT10049 MOL008827 itcm_i_7101 7103 (?-olivil 5273570 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O 2 SMIT16994 TCMID_I_16078 itcm_i_7103 7104 carboxyatractyloside 20055804 CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O 0 SMIT12547 TCMID_I_33007 MOL011676 itcm_i_7104 7105 diosgenin acetate 1061-54-7 101952 CHEMBL1915881 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)OC1 0 SMIT02803 TCMID_I_6440 MOL000137 itcm_i_7105 7106 ggb 543-38-4 439202 CHEMBL443732 C(CON=C(N)N)[C@@H](C(=O)O)N C(CON=C(N)N)C(C(=O)O)N 0 SMIT03004 MOL000395 itcm_i_7106 7107 japonine 30426-61-0 442915 CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC 3 SMIT09507 TCMID_I_11818 MOL008188 itcm_i_7107 7108 2,5,7-trihydroxy-6,8-dimethyl-3-(4'-methoxybenzyl)chroman-4-one 5322061 CC1=C(C(=C2C(=C1O)C(=O)C(C(O2)O)CC3=CC=C(C=C3)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)C(C(O2)O)CC3=CC=C(C=C3)OC)C)O 2 cf_4107 itcm_i_7108 7109 Γ-hydroxy glutaminicacid SMIT15845 TCMID_I_10150 itcm_i_7109 7110 (e,6r)-6-[(3s,5r,7s,10s,13r,14r,17r)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 217476-76-1 6451042 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12114 MOL011183 itcm_i_7110 7111 3-[(e,1r)-5-hydroxy-1,5-dimethyl-hex-3-enyl]-6-methyl-pyrocatechol 11021311 CC1=C(C(=C(C=C1)[C@H](C)C/C=C/C(C)(C)O)O)O 1 SMIT03542 MOL001064 itcm_i_7111 7112 methylsyringol 634-36-6 12462 COC1=C(C(=CC=C1)OC)OC COC1=C(C(=CC=C1)OC)OC 1 SMIT11914 MOL010951 itcm_i_7112 7113 (z)-5-tetracosene-1,2,3,4- tetraol CCCCCCCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](O)[C@@H](O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 1 SMIT03514 MOL001035 itcm_i_7113 7114 6,7,3',8'-diligustilide 89354-45-0 6442656 CHEMBL2047346 CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@@H]([C@@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 CCCC=C1C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 0 SMIT06503 MOL004613 itcm_i_7114 7115 eak 106-68-3 246728 CHEMBL2269087 CCCCCC(=O)CC CCCCCC(=O)CC 0 SMIT12688 MOL011840 itcm_i_7115 7116 isobutyrylmallotochromene 116964-16-0 189453 CHEMBL470674 CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O)C(=O)C)O 2 SMIT05862 TCMID_I_11292 MOL003849 itcm_i_7116 7117 (1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one [H][C@@]23CC/C1=C/C(=O)CC[C@]1(C)[C@@]2([H])[C@H](O)CC4(C)/C(=C\C)C(=O)[C@@H](O)[C@@]34[H] 0 SMIT06269 MOL004332 itcm_i_7117 7118 neotriptophenolide 81827-74-9 133766 CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O 1 cf_7056 TCMID_I_15459 itcm_i_7118 7119 1-[(z)-2-(3,5-dimethoxyphenyl)vinyl]-3,5-dimethoxybenzene 11472105 CHEMBL1172102 COC1=CC(=CC(=C1)/C=C\C2=CC(=CC(=C2)OC)OC)OC 2 SMIT12573 MOL011704 itcm_i_7119 7120 tridecanoicacid 12530 CHEMBL107874 CCCCCCCCCCCCC(=O)O 0 SMIT17984 TCMID_I_21595 itcm_i_7120 7121 (2r)-2-[(2r,3r)-4-[(e)-3-[(1r)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid 537-15-5 5281792 CHEMBL324842 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 2 SMIT10096 MOL008885 itcm_i_7121 7122 anemarrhenasaponin-i 163047-21-0 101672279 C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O 0 SMIT06434 TCMID_I_30602 MOL004523 itcm_i_7122 7123 segetoside a 102316547 COC1=C(C=CC(=C1)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O COC1=C(C=CC(=C1)CCC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O 1 SMIT17642 TCMID_I_19643 itcm_i_7123 7124 2-methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol 5369482 CC1=C(C(CCC1)(C)C)C/C=C(\C)/CO CC1=C(C(CCC1)(C)C)CC=C(C)CO 0 SMIT09981 MOL008749 itcm_i_7124 7125 ga121-isolactone C=C1C[C@]25C[C@H]1[C@@H](O)C[C@H]2/C4=C/[C@@H]3C[C@@](C)(C(=O)O3)C4C5C(=O)O 0 SMIT03781 TCMID_I_26394 MOL001342 itcm_i_7125 7126 7-stigmastenol-3-o-β-d-glucoside CC[C@H](CC[C@@H](C)[C@H]5CC[C@H]4/C3=C/C[C@H]2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)[C@@H]3CC[C@@]45C)C(C)C 0 cf_1970 TCMID_I_20351 itcm_i_7126 7127 lobelanine 579-21-5 442647 CHEMBL331161 CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 2 SMIT12998 TCMID_I_12932 MOL012208 itcm_i_7127 7128 phyllanemblinin b 10941235 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O 3 SMIT08369 TCMID_I_17195 MOL006807 itcm_i_7128 7129 lanosta-7,9(11),24-trien-3Α,15Α-diacetoxy-23-oxo-26-oic acid [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)CC(=O)/C=C(\C)/C(=O)O)OC(=O)C)C)C)C)OC(=O)C SMIT00860 TCMID_I_12481 MOL011263 itcm_i_7129 7130 5-methylphthalide 54120-64-8 41013 CC1=CC2=C(C=C1)C(=O)OC2 CC1=CC2=C(C=C1)C(=O)OC2 1 SMIT09104 MOL007725 itcm_i_7130 7131 gamma-guanidinobutyic acid SMIT18914 TCMID_I_25620 itcm_i_7131 7132 menthenone SMIT01844 TCMID_I_23653 itcm_i_7132 7133 1,3-bis-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene O=C(O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C4=C/c2ccc(O)c(O)c2[C@@H](C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)[C@H]4c5ccc(O)c(O)c5 4 SMIT00859 cf_809 TCMID_I_2444 MOL011608 itcm_i_7133 7134 2'-o-methylisoliquiritigenin 112408-67-0 5319688 CHEMBL253777 COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O 2 SMIT05104 MOL002955 itcm_i_7134 7135 plo 145-13-1 8955 CHEMBL253363 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT04442 MOL002141 itcm_i_7135 7136 3Β-hydroxy-urs-12-en-28-al SMIT15873 TCMID_I_10349 itcm_i_7136 7137 manganese TCMID_I_25007 itcm_i_7137 7138 sanggenone d 80651-76-9 3519902 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O 4 SMIT13482 TCMID_I_25342 MOL012751 itcm_i_7138 7139 (2s,3r,4r,5r,6s)-2-[[(2r,3r,4s,5s,6r)-2-[[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-17-[(1s)-1-hydroxy-1,5-dimethylhex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy- 52286-74-5 21599924 CHEMBL505747 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT08909 MOL007482 itcm_i_7139 7140 dianoside a 91652-87-8 441919 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT05569 TCMID_I_5357 MOL003510 itcm_i_7140 7141 wilfornine c 44584749 CHEMBL509162 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)OC(=O)C 3 SMIT05362 TCMID_I_22672 MOL003257 itcm_i_7141 7142 cherianoine 5315819 CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC 2 SMIT10062 TCMID_I_3512 MOL008843 itcm_i_7142 7143 2-methoxy-3-phenyl-chromone C1=CC2=C(C=C1)C(=O)C(=C(O2)OC)C1=CC=CC=C1 SMIT12034 MOL011083 itcm_i_7143 7144 piperamide c9:1(8 e) 21580214 CHEMBL1669577 C1CCN(C1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17239 TCMID_I_17421 itcm_i_7144 7145 trans-1,2-cyclopentanediol 5057-99-8 225711 C1C[C@H]([C@@H](C1)O)O C1CC(C(C1)O)O 0 SMIT09649 MOL008342 itcm_i_7145 7146 methyl 2-ethylhexyl phthalate 56166-83-7 596027 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC 1 SMIT04175 MOL001821 itcm_i_7146 7147 glaucin a CC6(C)O[C@H]1CC(=O)OC[C@]17[C@H]5C[C@H](O)[C@@]4(C)[C@H](c2ccoc2)OC(=O)[C@H]3O[C@]34[C@]5(C)[C@@H](O)C(=O)[C@H]67 1 SMIT15598 cf_5350 TCMID_I_8511 itcm_i_7147 7148 allitridin 2050-87-5 16315 CHEMBL123040 C=CCSSSCC=C C=CCSSSCC=C 0 SMIT09019 TCMID_I_924 MOL007620 itcm_i_7148 7149 norartocarpetin 520-30-9 5481970 CHEMBL463145 C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT08215 TCMID_I_15705 MOL006630 itcm_i_7149 7150 gallic acid-3-o-(6'-o-galloyl)-glucoside 11972353 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O 2 SMIT01212 TCMID_I_30995 MOL000554 itcm_i_7150 7151 thymol 89-83-8 6989 SMIT00138 TCMID_I_21344 MOL002042 itcm_i_7151 7152 acacetin-7-glucurono-(1?)-glucuronide 554-88-1 CS(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0 SMIT00389 TCMID_I_58 MOL000150 itcm_i_7152 7153 cynanversicoside g CO[C@H]9C[C@@H](O[C@@H]8[C@H](C)O[C@@H](O[C@@H]7[C@@H](C)O[C@@H](O[C@@H]6CC[C@]3(C)/C(=C\C\C2=C\1O[C@H]4CO[C@@]5(C)OCC1(CCC23)C45)C6)[C@H](O)[C@H]7OC)C[C@@H]8OC)O[C@@H](C)[C@H]9O 0 SMIT08453 MOL006913 itcm_i_7153 7154 hypocrellin 77029-83-5 119305 CHEMBL1607532 CC(=O)[C@H]1C2=C3C4=C(C[C@@]1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC 5 SMIT11393 MOL010337 itcm_i_7154 7155 songbeisine C/C4=C/3C(=O)[C@H]2[C@@H](CC[C@H]1C[C@@H](O)CC[C@@]12C)[C@@H]3CC[C@]46O[C@@H]5C[C@H](C)CN[C@H]5[C@@H]6C 0 SMIT10709 cf_1414 TCMID_I_20058 MOL009600 itcm_i_7155 7156 5-hydroxy-7,8-dimethoxy-6-methyl-3-(3',4'-dihydroxybenzyl) chroman-4-one COc3c(C)c(O)c2C(=O)[C@H](Cc1ccc(O)c(O)c1)COc2c3OC 2 cf_4082 itcm_i_7156 7157 γ-guanidinobutyric acid 463-00-3 500 CHEMBL21157 C(CC(=O)O)CN=C(N)N C(CC(=O)O)CN=C(N)N 0 cf_5860 itcm_i_7157 7158 (2r)-2-acetamidoglutaric acid 214-708-4 CC(=O)NC(CCC(=O)O)C(=O)O 0 SMIT08485 MOL006950 itcm_i_7158 7159 gypentonoside a_qt 187277-03-8 [H][C@@]8(O[C@H]6[C@H](O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@]([H])(O[C@H]5CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC(=O)[C@]3([H])[C@@]([H])([C@@](C)(O)CC(=O)/C=C(C)\C)CC[C@]34C)C5(C)C)[C@@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@H](C)[C@H](O)C[C@H]8O 0 SMIT11065 MOL009986 itcm_i_7159 7160 gleditsiasaaponin b-g SMIT02311 TCMID_I_24839 itcm_i_7160 7161 13Β,17Β-epoxyalisol a 101661273 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)[C@]12CC[C@]3([C@]1(O2)C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C 0 SMIT15275 TCMID_I_7049 itcm_i_7161 7162 6'-malonylgypenoside v_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10953 MOL009871 itcm_i_7162 7163 florilenalin angelic acid C=C2CC1OC(=O)C(=C)[C@@H]1CC3C2CCC3(C)O.C/C=C(C)/C(=O)OC 0 SMIT12592 MOL011723 itcm_i_7163 7164 magnesium lithospermate b 6918234 CHEMBL39993 C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] 4 cf_1863 TCMID_I_13363 itcm_i_7164 7165 angeloylgomisin q 72561-28-5 14992071 CHEMBL2386337 C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]([C@]1(C)O)C)OC)OC)OC)OC)OC)OC CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C(=C(C=C3CC(C1(C)O)C)OC)OC)OC)OC)OC)OC 2 SMIT10157 TCMID_I_1209 MOL008958 itcm_i_7165 7166 6'-malonylginsenoside rd1 COc3cc(C[C@@H]1COC[C@@H]1[C@@H](O)c2ccc(O)c(OC)c2)ccc3O 2 SMIT07080 MOL005300 itcm_i_7166 7167 corypalline 450-14-6 280225 CHEMBL593001 CN1CCC2=CC(=C(C=C2C1)O)OC CN1CCC2=CC(=C(C=C2C1)O)OC 1 SMIT13635 TCMID_I_4121 MOL012913 itcm_i_7167 7168 cis-pinene hydrate 4948-29-2 1268143 C[C@]1(CC[C@H]2C[C@@H]1C2(C)C)O CC1(C2CCC(C1C2)(C)O)C 0 SMIT13946 MOL013268 itcm_i_7168 7169 3,4,6-trihydroxyphenanthrene-3-o-Β-d-gluco-pyranoside 10407945 C1=CC2=C(C3=C1C=CC(=C3)O)C(=C(C=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT18022 TCMID_I_21819 itcm_i_7169 7170 wln: vhr dvh 623-27-8 12173 C1=CC(=CC=C1C=O)C=O C1=CC(=CC=C1C=O)C=O 1 SMIT13890 MOL013204 itcm_i_7170 7171 7-bromomethyl-7-hexadecene C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10746 MOL009647 itcm_i_7171 7172 napst 51609-83-7 CC(C)c1ccccc1 1 SMIT08917 MOL007497 itcm_i_7172 7173 isoangelol 51666243 C/C=C(/C)\C(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O 2 SMIT15977 TCMID_I_11218 itcm_i_7173 7174 anhydroicaritin 118525-40-9 5318980 CHEMBL498485 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C 3 SMIT06301 TCMID_I_1273 MOL004373 itcm_i_7174 7175 formyltanshinone 14609847 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C=O 3 SMIT08569 TCMID_I_26446 MOL007058 itcm_i_7175 7176 chuanbeinone 5315861 C[C@H]1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CCC(C6)O)C 0 SMIT10687 cf_1415 TCMID_I_3630 MOL009572 itcm_i_7176 7177 sapxanthone CCCCC[C@@H](O)CCCCCC(=O)OC/C=C/c3cc(OC)c2oc1cc(OC)cc(O)c1c(=O)c2c3O 3 SMIT17589 cf_5270 TCMID_I_19338 MOL008914 itcm_i_7177 7178 oxyphyllacinol 5320349 COC1=C(C=CC(=C1)CCC(CCCCC2=CC=CC=C2)O)O 2 cf_5888 TCMID_I_16450 MOL009346 itcm_i_7178 7179 xanthochymol TCMID_I_22743 itcm_i_7179 7180 (8r)-3-oxo-8-hydroxy-polypoda -13e,17e,21-triene C/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC[C@H]2[C@](C)(O)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 0 SMIT03509 MOL001028 itcm_i_7180 7181 eucommiol 55930-44-4 154373 C1[C@H]([C@@H](C(=C1CO)CO)CCO)O C1C(C(C(=C1CO)CO)CCO)O 0 SMIT10222 TCMID_I_7487 MOL009034 itcm_i_7181 7182 7-oxo-dihydrokaro-unidiol CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT08657 MOL007172 itcm_i_7182 7183 beta-maalinene SMIT18507 TCMID_I_24044 itcm_i_7183 7184 wln: t5nj a1 bvh 1192-58-1 14504 CHEMBL2229659 CN1C=CC=C1C=O CN1C=CC=C1C=O 1 SMIT11153 MOL010082 itcm_i_7184 7185 carvacryl acetate 6380-28-5 80792 CC1=C(C=C(C=C1)C(C)C)OC(=O)C CC1=C(C=C(C=C1)C(C)C)OC(=O)C 1 SMIT12907 MOL012106 itcm_i_7185 7186 jujuboside a1 194851-84-8 177396 C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT13697 cf_5161 TCMID_I_11907 MOL012988 itcm_i_7186 7187 benzyl acetone 2550-26-7 17355 CHEMBL1490851 CC(=O)CCC1=CC=CC=C1 CC(=O)CCC1=CC=CC=C1 1 SMIT14450 TCMID_I_2274 itcm_i_7187 7188 1-methyl-2-nonacosyl-4-quinolone CCCCCCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](O)[C@@H](O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 1 SMIT06281 MOL004345 itcm_i_7188 7189 piperkadsin b C=CC[C@]2([C@H](C)[C@@H](OC(C)=O)c1ccc(OC)c(OC)c1)/C=C(OC)\C(OC)=C/C2=O 1 SMIT02952 TCMID_I_27133 MOL000328 itcm_i_7189 7190 julibroside C=C[C@@](C)(CC/C=C(C)/C(=O)O[C@@H]%13[C@@H](C)OC(O[C@](C)(C=C)CC/C=C(CO)\C(=O)O[C@H]%12C[C@]%11(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@H](O)C[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@H]%11CC%12(C)C)[C@H](O)[C@H]%13O)O[C@@H]%14O[C@H](C)[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2732 TCMID_I_11914 itcm_i_7190 7191 isodaucene 73809332 CC1=CCC2(CCC(C2CC1)C(=C)C)C CC1=CCC2(CCC(C2CC1)C(=C)C)C 0 SMIT00790 TCMID_I_11365 MOL010730 itcm_i_7191 7192 4-hydroxy mephenytion 61837-65-8 119507 CHEMBL1314943 CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O 1 SMIT07669 MOL005988 itcm_i_7192 7193 lanceol 10067-29-5 15560069 CHEMBL443875 CC1=CC[C@H](CC1)C(=C)CC/C=C(\C)/CO CC1=CCC(CC1)C(=C)CCC=C(C)CO 0 SMIT08956 MOL007545 itcm_i_7193 7194 abricin 73030-55-4 CC(CO)CCCC(C)C3CCC4C2C(=O)/C=C\1CCCCC1(C)C2CCC34C 0 SMIT09065 MOL007682 itcm_i_7194 7195 ammonium chloride 12125-02-9 25517 itcm_i_7195 7196 cnidimol f 144050-04-4 C[C@H]4[C@H](O)[C@@H](O)[C@H](Oc3cc2oc(c1ccc(O)cc1)c(O)c(=O)c2c(O)c3O)OC4C[OH2+] 3 SMIT05650 MOL003604 itcm_i_7196 7197 pristane 1921-70-6 15979 CC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT07656 TCMID_I_32728 MOL005973 itcm_i_7197 7198 resveratrol-3,4'-di-o-Β-d-glucopyranoside OCC5O[C@@H](OCC4O[C@@H](Oc3cc(O)cc(/C=C/c2ccc(OC1OC(CO)C(O)C(O)C1O)cc2O)c3)C(O)C(O)C4O)C(O)C(O)C5O 2 SMIT13475 MOL012743 itcm_i_7198 7199 tomentogenin 3513-00-6 101686475 C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O CC(C1(CCC2(C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)O)O 0 SMIT00612 cf_5673 TCMID_I_21421 MOL005622 itcm_i_7199 7200 dihydrostemoninine CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10526 TCMID_I_26180 MOL009388 itcm_i_7200 7201 st069309 55804-65-4 108770 CHEMBL2442512 C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1 C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1 2 SMIT11576 MOL010546 itcm_i_7201 7202 diisooctyl adipate 1330-86-5 66932 CHEMBL3184158 CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C 0 SMIT11530 MOL010484 itcm_i_7202 7203 6,11-dimethyl-2,6,10-dodecatrien-1-ol 5365863 CC(=CCC/C=C(\C)/CC/C=C/CO)C CC(=CCCC=C(C)CCC=CCO)C 0 SMIT05993 TCMID_I_41005 MOL004003 itcm_i_7203 7204 (4r)-4-[(3s,5r,7s,10s,13r,14r,17r)-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid 364622-33-3 21592283 CHEMBL465487 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12208 MOL011285 itcm_i_7204 7205 3b-hydroxy-4(8)-ene-p-mentllane-3(9)-lactone C/C2=C/1CCC(C)CC1CC2=O.CO 0 SMIT12691 MOL011843 itcm_i_7205 7206 secologanin dimethylacetal_qt C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC(OC)OC 0 SMIT05160 MOL003016 itcm_i_7206 7207 norvisnagin 4481-60-1 612239 CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C=CO3 CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C=CO3 3 SMIT12883 MOL012076 itcm_i_7207 7208 4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone 46886731 CHEMBL1094629 CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)C)O 2 SMIT11449 MOL010396 itcm_i_7208 7209 1-methyl-2-[(z)-9-pentadecenyl]-4(1h)-quinolone 102003052 CCCCC/C=C\CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCC=CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16692 TCMID_I_14650 itcm_i_7209 7210 cornuside 131189-57-6 11228694 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O 1 cf_4936 TCMID_I_4062 MOL005546 itcm_i_7210 7211 trans-p-mentha-1(7),8-diene 499-97-8 68140 CC(=C)C1CCC(=C)CC1 CC(=C)C1CCC(=C)CC1 0 SMIT04756 MOL002537 itcm_i_7211 7212 apohyoscine 535-26-2 442994 CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4 1 SMIT12042 MOL011092|MOL011093 itcm_i_7212 7213 ayapanin 531-59-9 10748 CHEMBL49732 COC1=CC2=C(C=C1)C=CC(=O)O2 COC1=CC2=C(C=C1)C=CC(=O)O2 2 SMIT06506 MOL004617 itcm_i_7213 7214 quercetin-3-o-Β-d-arabinopyranoside 51692880 C1[C@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT13768 MOL013070 itcm_i_7214 7216 methose 57-48-7 5984 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O C(C(C(C(C(=O)CO)O)O)O)O 0 SMIT02734 MOL000053 itcm_i_7216 7217 acetisoeugenol 93-29-8 876160 CHEMBL1609480 C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC CC=CC1=CC(=C(C=C1)OC(=O)C)OC 1 SMIT13910 MOL013227 itcm_i_7217 7218 alpha, beta-pinen SMIT18691 TCMID_I_24768 itcm_i_7218 7219 ecliptasaponin_qt 78285-90-2 476537 CHEMBL3343916 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT05466 MOL003386 itcm_i_7219 7220 luteanin 475-67-2 10143 CHEMBL489525 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC 2 SMIT03878 MOL001467 itcm_i_7220 7221 anemarans b SMIT19585 itcm_i_7221 7223 cis-3-hexenyl hexoate 31501-11-8 5352543 CHEMBL3187552 CCCCCC(=O)OCC/C=C\CC CCCCCC(=O)OCCC=CCC 0 SMIT11293 MOL010231 itcm_i_7223 7224 achybidensaponin,ii_qt CC5(C)CCC4(C(=O)O)CC3(C)C(/C=C\C2C1(C)CCC(O)C(C)(C)[C@@H]1CCC23C)C4C5 0 SMIT13223 MOL012474 itcm_i_7224 7225 daurichromene b 10043034 CHEMBL487801 CC1=CC(=C2C=C[C@@](OC2=C1)(C)CCC(C(=C)CCC=C(C)C)O)O CC1=CC(=C2C=CC(OC2=C1)(C)CCC(C(=C)CCC=C(C)C)O)O 1 cf_4120 TCMID_I_4681 itcm_i_7225 7226 narchinol a 38226-98-1 101316814 C[C@@H]1CC(=O)C=C2[C@]1([C@@H](C=CC2=O)O)C CC1CC(=O)C=C2C1(C(C=CC2=O)O)C 0 SMIT16804 TCMID_I_15256 itcm_i_7226 7227 octadecyl myristate 3234-81-9 76711 CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC 0 SMIT12247 MOL011325 itcm_i_7227 7228 heptadecyloxirane 67860-04-2 105846 CCCCCCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCCCCC1CO1 0 SMIT05191 MOL003055 itcm_i_7228 7229 obtustyrene 21148-31-2 6450240 CHEMBL243670 COC1=C(C=CC(=C1)O)C/C=C/C2=CC=CC=C2 COC1=C(C=CC(=C1)O)CC=CC2=CC=CC=C2 2 SMIT01543 TCMID_I_15903 itcm_i_7229 7230 capsidiol 37208-05-2 161937 C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O CC1C(CC(C2=CCC(CC12C)C(=C)C)O)O 0 SMIT09929 TCMID_I_3145 MOL008689 itcm_i_7230 7231 l-limonen 5989-54-8 439250 CHEMBL236688 CC1=CC[C@H](CC1)C(=C)C CC1=CCC(CC1)C(=C)C 0 SMIT02878 MOL000234 itcm_i_7231 7232 3,11-dioxo-19Α-hydroxyurs-12-en-28-oic acid CCCCCCCCCCCC(=O)[OH+]C56C[C@@H](C)C23/C=C(C)\[C@H](OC(=O)c1ccccc1)[C@@]2(C)[C@H](O)[C+]4(O)=C3CC(/C=C4/CO)C5C6(C)C 1 SMIT07557 MOL005859 itcm_i_7232 7233 3-o-laminaribiosylplatycodigenin methyl ester_qt O=c4c(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc5cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c45 3 SMIT07696 MOL006015 itcm_i_7233 7234 austrobailignan-5 55890-23-8 185825 CHEMBL400319 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC4=C(C=C3)OCO4 CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4 2 SMIT09324 MOL007985 itcm_i_7234 7235 isolimonic acid 131752314 C[C@]1(CCC2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)CC4[C@]2(COC4(C)C)C(CC(=O)O)O)C)[C@H](C5=COC=C5)O CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)O)C)C 1 SMIT14089 MOL013443 itcm_i_7235 7236 soyasaponin a6 11968948 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)(C)C)C 0 SMIT10834 cf_2803 TCMID_I_20110 MOL009748 itcm_i_7236 7237 ailantinol a 176181-83-2 460536 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O CC1=CC(=O)C(C2(C1CC3C4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O 0 SMIT07930 MOL006285 itcm_i_7237 7238 1-bromo-2,2,3,3-tetramethyl-1-prop-1-ynylcyclopropane 570815 CC#CC1(C(C1(C)C)(C)C)Br 0 SMIT05945 MOL003946 itcm_i_7238 7239 fucopyranose, l- 2438-80-4 3034656 C[C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O CC(C(C(C(C=O)O)O)O)O 0 SMIT02999 MOL000386 itcm_i_7239 7240 sanguiin h-2 CCCCC/C=C/C=C/C(=O)OC/C2=C/C4C7C(C[C@@H](C)C15/C=C(C)\[C@H](O)C13[C@H](O)[C+2]2(=O)=[C+]36C=[C+]456)C7(C)C 0 SMIT07565 MOL005870 itcm_i_7240 7241 p-amino-o-cresol 2835-96-3 76081 CHEMBL3092391 CC1=C(C=CC(=C1)N)O CC1=C(C=CC(=C1)N)O 1 SMIT03982 MOL001591 itcm_i_7241 7242 cholestanol 80-97-7 6665 CHEMBL1289436 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 0 SMIT07205 MOL005450 itcm_i_7242 7243 hypoxanthine 68-94-0 135398638 CHEMBL1427 C1=NC2=C(N1)C(=O)NC=N2 C1=NC2=C(N1)C(=O)NC=N2 2 cf_2647 TCMID_I_10912 itcm_i_7243 7244 [(1s)-endo]-(-)-borneol 464-45-9 1201518 CHEMBL3186705 C[C@]12CC[C@H](C1(C)C)C[C@H]2O CC1(C2CCC1(C(C2)O)C)C 0 SMIT05185 MOL003047 itcm_i_7244 7245 sarmentosine 71933-54-5 6438710 C(/C=C(\CO)/C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT04388 TCMID_I_19363 MOL002079 itcm_i_7245 7246 glucosyltormentate CC7CC[C@]6(C(=O)OC1OC(CO)C(O)C(O)C1O)CC[C@@]25C[C@]24CCC3[C@@](C)(C)[C@@H](O)[C@H](O)C[C@]3(C)C4C/C=C5/C6[C@]7(C)O 0 cf_6887 itcm_i_7246 7247 clematosideb [H][C@]15COC(=O)[C@@]1([H])C(c2cc(OC)c(OC)c(OC)c2)c4cc3OCOc3cc4C5 2 SMIT07325 MOL005595 itcm_i_7247 7248 kuwanon s 100187-67-5 6450924 CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C CC(=CCCC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C)C 3 SMIT13439 TCMID_I_26008 MOL012705 itcm_i_7248 7249 lysicamine 15444-20-9 122691 CHEMBL510090 COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC 3 SMIT07024 TCMID_I_13251 MOL005239 itcm_i_7249 7250 swertiamarin_qt 17388-39-5 442435 CHEMBL456138 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT03194 MOL000644 itcm_i_7250 7251 4-octanone 589-63-9 11516 CCCCC(=O)CCC CCCCC(=O)CCC 0 SMIT04476 TCMID_I_24012 MOL002180 itcm_i_7251 7252 tellimagrandin i 83936-61-2 442690 CHEMBL4569642 C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O 4 SMIT07306 TCMID_I_20894 MOL005564|MOL009124 itcm_i_7252 7253 2-methyltriacosan-8-one-23-ol 135729-35-0 CC(CCCCCC(=O)CCCCCCCCCCCCCCCO)C SMIT08840 MOL007393 itcm_i_7253 7254 (?-syringaresinol 12309695 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT17841 TCMID_I_20540 itcm_i_7254 7255 adamantane 281-23-2 9238 CHEMBL1230831 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 0 SMIT08688 MOL007209 itcm_i_7255 7256 nerolidyl acetate 2306-78-7 5363426 CC(=CCC/C(=C/CCC(C)(C=C)OC(=O)C)/C)C CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C 0 SMIT05938 MOL003938 itcm_i_7256 7257 phaseol 88478-02-8 44257530 CHEMBL2437362 CC(=CCC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O)C CC(=CCC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O)C 4 SMIT06840 TCMID_I_17032 MOL005017 itcm_i_7257 7258 1, 8-eucalyptol 2758 CHEMBL485259 CC1(C2CCC(O1)(CC2)C)C 0 SMIT18462 TCMID_I_23908 itcm_i_7258 7259 1-[(2s)-oxolan-2-yl]ethanone 131328-27-3 11170944 CC(=O)[C@@H]1CCCO1 CC(=O)C1CCCO1 0 SMIT06383 MOL004463 itcm_i_7259 7261 p-ethyltoluene 622-96-8 12160 CHEMBL195384 CCC1=CC=C(C=C1)C CCC1=CC=C(C=C1)C 1 SMIT06921 MOL005119 itcm_i_7261 7262 camphor TCMID_I_3048 itcm_i_7262 7263 solasodine 3-o-Α-l-rhamnopyranosyl (1?)-o-[Β-d-glucopyranosyl (1?)]-Β-d-glucopyra-noside SMIT17749 TCMID_I_20051 itcm_i_7263 7264 (e,6r)-6-[(3r,5r,10s,13r,14r,15s,17r)-3,15-diacetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 108026-93-3 9985134 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C 0 SMIT12134 MOL011206 itcm_i_7264 7265 2-aminobenzoate-3,7-dimethyl-1,6-octadien-3-ol 7149-26-0 23535 CHEMBL3185660 CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C 1 SMIT10577 MOL009450 itcm_i_7265 7266 aloeemodin-omega-o-beta-d-glucopyranoside 29010-56-8 147295 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC4C(C(C(C(O4)CO)O)O)O 2 SMIT04523 MOL002241 itcm_i_7266 7267 3-phenylpropyl 3-phenylprop-2-enoate 122-68-9 61051 CHEMBL3186579 C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2 C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2 2 SMIT12988 MOL012196 itcm_i_7267 7268 gallic acid 3-o-Β-d-(6'-o-galloyl)glucopyranoside CCCCCCCCCCCC(=O)O[C@@]56C[C@@H](C)C13/C=C(C)\C(COC(=O)[C@@H](C)C(C)C)C12[C@H](O)[C+2]4(=O)=[C+2]2(C)=C3C(/C=C4/COC(C)=O)C5C6(C)C 0 SMIT07571 MOL005877 itcm_i_7268 7269 cocarcinogens SMIT01942 TCMID_I_23920 itcm_i_7269 7270 3-methyl-5-ethylheptane CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11691 MOL010685 itcm_i_7270 7271 methakrylsaeure 79-41-4 4093 CHEMBL1213531 CC(=C)C(=O)O CC(=C)C(=O)O 0 SMIT09605 MOL008297 itcm_i_7271 7272 malonylshisonin 11972402 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O 4 SMIT07871 MOL006217 itcm_i_7272 7273 azaron 494-40-6 636822 CHEMBL333306 C/C=C/C1=CC(=C(C=C1OC)OC)OC CC=CC1=CC(=C(C=C1OC)OC)OC 1 SMIT05602 MOL003547 itcm_i_7273 7274 suaveolic acid 51593-38-5 76685109 CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C 0 SMIT12991 TCMID_I_25240 MOL012199 itcm_i_7274 7275 beta-terpinene 99-84-3 66841 CC(C)C1=CCC(=C)CC1 CC(C)C1=CCC(=C)CC1 0 SMIT06585 MOL004723 itcm_i_7275 7276 negletein 29550-13-8 471719 CHEMBL296800 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O 3 SMIT12909 MOL012108 itcm_i_7276 7277 elemicin 487-11-6 10248 CHEMBL458690 COC1=CC(=CC(=C1OC)OC)CC=C COC1=CC(=CC(=C1OC)OC)CC=C 1 SMIT02908 TCMID_I_6744 MOL000269 itcm_i_7277 7278 3,4',5-trihydroxy-7-methoxy-8-isopente-nylflavone 28610-30-2 5322079 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC)C 3 SMIT01115 TCMID_I_32127 MOL006599 itcm_i_7278 7279 salvianolic acid j 24177556 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@@H]([C@@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C=C2)OC(C(O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O 3 SMIT08630 MOL007142 itcm_i_7279 7280 ipolamiide_qt 27934-98-1 442425 C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT10757 MOL009661 itcm_i_7280 7281 methyl montanate 55682-92-3 41518 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT03203 TCMID_I_14598 MOL000654 itcm_i_7281 7282 cerylalcohol 2682 CHEMBL706 CCCCCCCCCCCCCCCCO 0 SMIT18339 TCMID_I_23339 itcm_i_7282 7283 maistemonine 137031-44-8 6426911 CHEMBL1394235 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C 0 SMIT10534 TCMID_I_26211 MOL009399 itcm_i_7283 7285 polygosides b C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11457 MOL010405 itcm_i_7285 7286 kaempferol 3-o-Α-arabinopyranosyl(1'''?'')-Β-glucopyranoside SMIT16145 TCMID_I_12025 itcm_i_7286 7287 tripterygiol COc3cc(CC1COC[C@@H]1C(O)c2cc(OC)c(O)c(OC)c2)cc(OC)c3O 2 cf_7069 TCMID_I_27100 itcm_i_7287 7288 asperulosidic acid_qt 25374-68-9 15224494 C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)OC(=O)C CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)OC(=O)C 1 SMIT11614 MOL010593 itcm_i_7288 7289 3,4-dihydroxy-beta-phenethyl-o-beta-d-glucopyranosyl-(1-3)-o-alpha-l-rhmnopyranosyl-(1-6)-4-o-caffeoyl-beta-d-glucopyranoside C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09187 TCMID_I_25882 MOL007824 itcm_i_7289 7290 cistanosides SMIT18554 TCMID_I_24223 itcm_i_7290 7291 3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]-azukisapogenol 82801-38-5 441909 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O 0 SMIT09208 MOL007849 itcm_i_7291 7292 plantainoside c 6476335 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O 2 SMIT09175 TCMID_I_17495 MOL007807 itcm_i_7292 7293 ethyl-Α-d-fructoside SMIT15327 TCMID_I_7437 itcm_i_7293 7294 luteolin-7-o-gentiobioside 70855-41-3 14032967 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O 3 SMIT16371 TCMID_I_13137 itcm_i_7294 7295 8-deoxy-14-dehydro-aconosine 5316557 CCN1C[C@@H]2CCC(C34C2CC(C31)C5C[C@@H](C6CC4C5C6=O)OC)OC 0 cf_2316 TCMID_I_5165 itcm_i_7295 7296 trigofoenoside f1 COC9(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]8C[C@H]7[C@@H]6C/C=C\5C[C@@H](O[C@@H]4O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8[C@@H]9C 0 cf_2980 TCMID_I_21640 itcm_i_7296 7297 mogroside Ⅲa2 C1[C@@H](C(C2=CC[C@H]3[C@]([C@@]2(C1)C)([C@H](C[C@]1([C@@]3(CC[C@@H]1[C@@H](CC[C@@H](C(C)(C)O)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)CO)C)C)C)O)C)(C)C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H]([C@H]([C@@H]([C@@H]2O)O)O)CO)[C@@H]([C@@H]([C@H]1O)O)O SMIT11210 MOL010140 itcm_i_7297 7298 alnusone 33457-62-4 5317598 CHEMBL461082 C1=CC=C(C=C1)CCC(=O)/C=C/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2 2 SMIT02872 TCMID_I_963 MOL000227 itcm_i_7298 7299 kadsurin b 99257-52-0 10022290 CHEMBL41463 C[C@@H]1[C@H](O[C@]2([C@@]1(C=C([C@H](C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 CC1C(OC2(C1(C=C(C(C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 1 SMIT02948 TCMID_I_27137 MOL000324 itcm_i_7299 7300 isoincensolol C/C2=C/C[C@]1(C(C)C)CC[C@@](C)(O1)[C@H](C)CC[C@@](C)(O)[C@@H](O)CC2 0 SMIT03727 TCMID_I_30241 MOL001280 itcm_i_7300 7301 s-(1-propenyl)-l-cystein 91820358 C/C=C/SC[C@@H](C(=O)[O-])[NH3+] 0 SMIT17325 TCMID_I_17907 itcm_i_7301 7302 26-o-Β-d-glucopyranosyl-3Β,26-dihydroxy-5-cholesten-16,22-dioxo-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranoside CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10589 MOL009464 itcm_i_7302 7303 4-hydroxycoumarin,folinic acid Nc3nc2NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)CC(=O)O)cc1)N(C=O)c2c(=O)[nH]3 2 cf_231 itcm_i_7303 7304 (1r)-1-[(2s,4ar,4bs,6s,8r,8as)-6-hydroxy-2,4b,8-trimethyl-8-methylol-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]ethane-1,2-diol 52659-56-0 15736732 CHEMBL1089731 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O 0 SMIT06145 MOL004182 itcm_i_7304 7305 schizandronic acid 55511-14-3 101277401 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C 0 SMIT10389 TCMID_I_32341 MOL009229 itcm_i_7305 7306 ethyl linolelaidate 544-35-4 5282184 CHEMBL2106238 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC CCCCCC=CCC=CCCCCCCCC(=O)OCC 0 SMIT08494 MOL006963 itcm_i_7306 7307 pseudolarolide b 151368-43-3 21592337 CHEMBL463567 C[C@@H]1C[C@]2(C=C(C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C([C@@H]7CC[C@H]6[C@@]4(C3)C)(C)C)C CC1CC2(C=C(C(=O)O2)C)OC3C1C4(CCC56CC57CCC(=O)C(C7CCC6C4(C3)C)(C)C)C 0 cf_5258 TCMID_I_18030 itcm_i_7307 7308 gypenosideiii 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT12318 MOL011412 itcm_i_7308 7309 isorhamnetin,3-glucoside_qt C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08882 MOL007444 itcm_i_7309 7310 potassium salvianolate d Cc1cccc4c1ccc3c(=O)c2c(OC[C@H](C)C2(C)CO)c(=O)c34 2 SMIT08623 MOL007129 itcm_i_7310 7311 [(1s)-1-vinylhexyl] acetate 2442/10/6 22805587 CCCCC[C@@H](C=C)OC(=O)C CCCCCC(C=C)OC(=O)C 0 SMIT12714 MOL011870 itcm_i_7311 7312 zinc03982454 83-46-5 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03994 MOL001607 itcm_i_7312 7313 phorbol 12-tiglate 13-decanonate 59086-92-9 5281391 CHEMBL3586010 CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO 0 SMIT17203 TCMID_I_17180 itcm_i_7313 7314 linustatin 72229-40-4 119301 CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O 0 SMIT07432 TCMID_I_12890 MOL005708 itcm_i_7314 7315 phelypaeside OC[C@H]4O[C@@H](O[C@@H]3O[C@@H]1C[C@H]2[C@H](O)C[C@@](O)(CO1)[C@H]23)[C@H](O)[C@@H](O)[C@@H]4O 0 cf_4769 TCMID_I_17066 itcm_i_7315 7316 narirutin 14259-46-2 442431 CHEMBL446246 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 2 SMIT13999 TCMID_I_15279 MOL013336 itcm_i_7316 7317 esculentoside e 65649-36-7 24720990 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05830 TCMID_I_7371 MOL003814 itcm_i_7317 7318 amyl ketone 927-49-1 13561 CCCCCC(=O)CCCCC CCCCCC(=O)CCCCC 0 SMIT09589 MOL008279 itcm_i_7318 7319 saikosaponin b 58558-08-0 9875547 CHEMBL3613729 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O 0 SMIT06522 TCMID_I_30451 MOL004636 itcm_i_7319 7320 11alpha,12alpha-epoxy-3beta-23-dihydroxy-30-norolean-20-en-28,12beta-olide C/C2=C/C[C@]13CC[C@]7(C)[C@H](C1C2)C4(OC3=O)O[C@H]4[C@@H]6[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]67C 0 SMIT04258 MOL001910 itcm_i_7320 7321 methyl pentose(i) 5460029 C[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O 0 SMIT18874 TCMID_I_25484 itcm_i_7321 7322 (2r)-3-(phenoxy)propane-1,2-diol 538-43-2 10857 C1=CC=C(C=C1)OCC(CO)O C1=CC=C(C=C1)OCC(CO)O 1 SMIT09459 MOL008131 itcm_i_7322 7323 3-o-a-laminaribiosylplatycodigenin methyl ester O=CC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@@H](COc4c(c1ccc(O)cc1)oc3cc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT07694 MOL006013 itcm_i_7323 7324 f. bungeana dc. SMIT18436 TCMID_I_23783 itcm_i_7324 7325 zizyphussaponin i C/C(C)=C/[C@H]%10C[C@](C)(O)[C@@H]8[C@H]7CC[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]3OC[C@@H]2O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]2[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]5CC[C@@]6(C)[C@@]79CO[C@@]8(C9)O%10 0 SMIT18289 cf_1808 TCMID_I_23000 itcm_i_7325 7326 d-n-methyl coclaurine 5096-70-8 440595 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC 2 SMIT16566 TCMID_I_14240 itcm_i_7326 7327 ergostenol 632-32-6 129636648 C[C@H](CC[C@H](C)C(=CO)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C CC(CCC(C)C(=CO)C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C 0 SMIT11303 MOL010241 itcm_i_7327 7329 smilagenin-3-o[beta-d-glucopyranosyl-(1-2)]-beta-d-mannopyranoside_qt 138831-68-2 197391 C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06420 MOL004506 itcm_i_7329 7330 monomethyl succinate 3878-55-5 77487 COC(=O)CCC(=O)O COC(=O)CCC(=O)O 0 SMIT13531 MOL012801 itcm_i_7330 7331 s-4a CO[C@H]8C[C@H](O[C@H]7CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2C[C@H](O)[C@H]3[C@@H](C)O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]6O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)C7)O[C@H](C)[C@H]8O[C@@H]9O[C@H](C)[C@@H](O)[C@@H](O)[C@H]9OC(C)=O 0 cf_5632 TCMID_I_19077 itcm_i_7331 7332 (2e)-2-[(1r,2r,4as,8as)-2,5,5,8a-tetramethylspiro[decalin-1,5'-tetrahydrofuran]-2'-ylidene]acetaldehyde 11208535 CHEMBL2436605 C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C 0 SMIT12742 MOL011901 itcm_i_7332 7334 vinyl amyl ketone 4312-99-6 61346 CHEMBL3186486 CCCCCC(=O)C=C CCCCCC(=O)C=C 0 SMIT09904 MOL008661 itcm_i_7334 7335 (3s,8as)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione N1[C@H](C(=O)N2[C@H](C1=O)CCC2)C SMIT11192 MOL010121 itcm_i_7335 7336 madreselvin a 44259671 COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3C([C@H]([C@@H](C(O3)CO[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O COC1=C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O 3 SMIT05263 MOL003130 itcm_i_7336 7337 thymolhydroquinone 95779 CHEMBL4204349 CC1=CC(=C(C=C1O)C(C)C)O 1 SMIT17940 TCMID_I_21345 itcm_i_7337 7338 15a- hydroxysoladulcidine C[C@H]1CCC6(NC1)OC5[C@H](O)C4[C@H]3CCC2C[C@H](O)CC[C@]2(C)C3CC[C+]4(C)(C)C5[C@H]6C 0 SMIT08405 MOL006860 itcm_i_7338 7339 ganoderic acid ma 131751707 CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O 0 SMIT19196 TCMID_I_31003 MOL011202 itcm_i_7339 7340 deapio platycodin d3 67884-05-3 70698190 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT14911 TCMID_I_4799 itcm_i_7340 7341 (3s)-2,3-dimethylpentane 565-59-3 11260 CCC(C)C(C)C CCC(C)C(C)C 0 SMIT06718 MOL004871 itcm_i_7341 7342 hydnocarpinhydnocarpinhydnocarpin COc5cc([C@@H]4Oc3ccc(c2cc(=O)c1c(O)cc(O)cc1o2)cc3O[C@@H]4CO)ccc5O 4 SMIT05179 MOL003037 itcm_i_7342 7343 methyl corosolate 4518-70-1 14109751 CHEMBL394202 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC 0 SMIT13348 MOL012605 itcm_i_7343 7344 (?-selina-3,11-dien-9-one 14018871 CC1=CCC[C@]2([C@H]1C[C@@H](CC2=O)C(=C)C)C 0 SMIT17657 TCMID_I_19668 itcm_i_7344 7345 7-tricosanol 23550229 CCCCCCCCCCCCCCCCC(CCCCCC)O CCCCCCCCCCCCCCCCC(CCCCCC)O 0 SMIT11666 MOL010653 itcm_i_7345 7346 sauchinone 177931-17-8 11725801 CHEMBL520054 C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5 CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5 1 SMIT09322 TCMID_I_19392 MOL007983 itcm_i_7346 7347 (e)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-phenyl-1-heptene CO[C@@H]2C[C@@H](C)[C@@H]3c1occ(C)c1C(=O)/C=C(C)\[C@@H]23 1 SMIT06216 MOL004268 itcm_i_7347 7348 qt_kaempferol-3-o-rutinoside-7-o-galactoside COc4cc(O)c3c(=O)c(OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)C=O)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)cc2)oc3c4 3 SMIT04905 MOL002713 itcm_i_7348 7349 isoamyl caproate 2198-61-0 16617 CCCCCC(=O)OCCC(C)C CCCCCC(=O)OCCC(C)C 0 SMIT11318 MOL010258 itcm_i_7349 7350 rubiadin 117-02-2 124062 CHEMBL251251 CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT07818 TCMID_I_18983 MOL006158 itcm_i_7350 7351 tetrapalmatine SMIT02138 TCMID_I_24441 itcm_i_7351 7352 riddelline 23246-96-0 5281744 C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O 0 SMIT09471 TCMID_I_18827 MOL008146 itcm_i_7352 7353 kokusagine 482-32-6 5318829 CHEMBL491782 COC1=C2C=COC2=NC3=C1C=CC4=C3OCO4 COC1=C2C=COC2=NC3=C1C=CC4=C3OCO4 3 SMIT09508 TCMID_I_12249 MOL008189 itcm_i_7353 7354 5beta,6beta-epoxyphysalin b 6712226 C[C@]12C[C@@H]3C4(C56[C@H]1C(=O)C(O5)(C7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9(C7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C 0 SMIT18966 TCMID_I_25780 itcm_i_7354 7355 (1s,4as,10ar)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 10381980 CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C 0 SMIT04805 MOL002592 itcm_i_7355 7356 Βetalamicacid 5281176 CHEMBL2062984 C\1[C@H](NC(=C/C1=C/C=O)C(=O)O)C(=O)O 0 SMIT14464 TCMID_I_2319 itcm_i_7356 7357 atroscine 138-12-5 6451257 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 1 SMIT03948 TCMID_I_24334 MOL001553 itcm_i_7357 7358 acetylcatalpol O=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 2 SMIT05764 TCMID_I_347 MOL003736 itcm_i_7358 7359 2'-methoxymollugin 5319476?? COC(=O)c3c(O)c1ccccc1c2OC(C)(C)[C@H](OC)Cc23 2 cf_4509 TCMID_I_14033 itcm_i_7359 7360 methoxyacetic acid,2-tetradecyl ester CCCCCCCCCCCC[C@H](OC(COC)=O)C 0 SMIT12501 MOL011630 itcm_i_7360 7361 (5s)-1-isopropyl-4-methylbicyclo[3.1.0]hex-3-ene 2867/5/2 12444324 CC1=CC[C@@]2([C@H]1C2)C(C)C CC1=CCC2(C1C2)C(C)C 0 SMIT03412 MOL000914 itcm_i_7361 7362 2Β-hydroxyl-2,3-dihydrogen-6-o-angeloplenolin O=C([C@]1(C)C2OC(/C(C)=C/C)=O)C[C@H](O)[C@@H]1[C@H](C)C[C@H]3[C@@H]2[C@@H](C)C(O3)=O 0 SMIT12572 MOL011703 itcm_i_7362 7363 antioxidant no. 33 96-76-4 7311 CHEMBL29873 CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C 1 SMIT04398 MOL002092 itcm_i_7363 7364 fucostanol 83-45-4 241572 CHEMBL252364 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT10722 MOL009619 itcm_i_7364 7365 caffetannic acid 327-97-9 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT18574 TCMID_I_24289 itcm_i_7365 7366 juncunol 65350-19-8 85926875 CC1=CC2=C(CCC3=C2C=CC(=C3C)O)C=C1C=C CC1=CC2=C(CCC3=C2C=CC(=C3C)O)C=C1C=C 2 SMIT00721 TCMID_I_11955 MOL007911 itcm_i_7366 7368 1-methoxynapthalene 2216-69-5 16668 COC1=CC=CC2=CC=CC=C21 COC1=CC=CC2=CC=CC=C21 2 SMIT12772 MOL011942 itcm_i_7368 7369 mukurozisaponin y1 O([C@@H]1[C@]([C@H]2[C@@]([C@H]3[C@]([C@@]4(C(=CC3)[C@@H]3[C@](CC4)(CCC(C3)(C)C)C(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CO)C)(CC2)C)(CC1)C)(CO)C)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C SMIT16777 TCMID_I_15028 MOL010355 itcm_i_7369 7370 2-pyrrolidinone TCMID_I_32563 itcm_i_7370 7371 wln: 6ovr bvo6 84-75-3 6786 CHEMBL3181956 CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC 1 SMIT11528 MOL010482 itcm_i_7371 7372 3-o-(2-rhamnosylglucosyl) oleanolic acid CC(=O)O[C@@H](C[C@@H](C)/C4=C/3C[C@H](O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)C5O[C@]5(C)C 0 SMIT06013 MOL004028 itcm_i_7372 7373 withametelin c 101630645 CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)CCC5)C)O)O)C)C CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)CCC5)C)O)O)C)C 0 SMIT12417 MOL011536 itcm_i_7373 7374 5,7,4'-trimethylapigenin 5631-70-9 79730 CHEMBL1087720 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC 3 SMIT13955 MOL013279 itcm_i_7374 7376 phellodensin-c C=C/C=C/C=C/C#CC#CC#CC 0 SMIT08038 TCMID_I_27739 MOL006418 itcm_i_7376 7378 6-methylolpyridin-3-ol 40222-77-3 419490 CHEMBL1917284 C1=CC(=NC=C1O)CO C1=CC(=NC=C1O)CO 1 SMIT03752 MOL001309 itcm_i_7378 7379 diosgenin palmitate CCCCCCCCCCCCCCCC(=O)O[C@H]6CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]5(C)C2C[C@@H]4O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@@H]45)C6 0 SMIT02804 TCMID_I_6444 MOL000138 itcm_i_7379 7380 butal 123-72-8 261 CHEMBL1478334 CCCC=O CCCC=O 0 SMIT06594 MOL004734 itcm_i_7380 7381 glyceryl linolenate iii 537-40-6 5322095 CHEMBL3343985 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 SMIT15646 TCMID_I_8815 itcm_i_7381 7382 p-tert-butylanisole 5396-38-3 94750 CC(C)(C)C1=CC=C(C=C1)OC CC(C)(C)C1=CC=C(C=C1)OC 1 SMIT13105 MOL012342 itcm_i_7382 7383 pseudolarolide e C[C@@H]6C[C@]5(C[C@@H](C)[C@H]1[C@@H](C[C@@]2(C)CCCCC[C@@H]4/C/3=C\[C@H](CC[C@]12C)OC3=C\C(=O)OC4(C)C)O5)OC6=O 0 cf_5261 TCMID_I_18033 itcm_i_7383 7384 pennogenin 507-89-1 12314056 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1 CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C)OC1 0 SMIT07026 TCMID_I_16796 MOL005241 itcm_i_7384 7385 生物碱莨菪碱 6451257 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4 1 SMIT18590 TCMID_I_24334 itcm_i_7385 7386 macrostemonoside k 101669619 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC 0 SMIT02166 TCMID_I_24504 itcm_i_7386 7387 fellavine 52589-11-4 193876 CHEMBL516116 CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C 2 SMIT03599 MOL001130 itcm_i_7387 7388 decaffeoylacteoside 137-32-6 8723 CHEMBL451923 CCC(C)CO 0 SMIT00390 TCMID_I_4829 MOL000156 itcm_i_7388 7389 luteoxanthin 1912-50-1 12112747 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 0 SMIT14009 MOL013349 itcm_i_7389 7390 (?-guaia-1(10),11-dien-15-ol 101615177 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)CO 0 SMIT15687 TCMID_I_9031 itcm_i_7390 7391 bellidofolin 2798-25-6 5281623 CHEMBL185776 COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O 3 SMIT09310 MOL007969 itcm_i_7391 7392 alpha-, beta-colubrine SMIT18486 TCMID_I_23980 itcm_i_7392 7393 5-indolol 1953-54-4 16054 CHEMBL404923 C1=CC2=C(C=CN2)C=C1O C1=CC2=C(C=CN2)C=C1O 2 SMIT09585 MOL008275 itcm_i_7393 7394 1-thujone 76231-76-0 6553876 C[C@@H]1[C@@H]2C[C@@]2(CC1=O)C(C)C 0 SMIT17937 TCMID_I_21334 itcm_i_7394 7395 生物碿 SMIT18713 TCMID_I_24864 itcm_i_7395 7396 butyrospermol 472-28-6 12302182 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT13610 MOL012884 itcm_i_7396 7397 prz 24683-00-9 32594 CHEMBL97355 CC(C)CC1=NC=CN=C1OC CC(C)CC1=NC=CN=C1OC 1 SMIT09913 MOL008671 itcm_i_7397 7398 isosinensetin 17290-70-9 632135 CHEMBL451707 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC 3 SMIT13953 TCMID_I_11713 MOL013277 itcm_i_7398 7399 5-[(2r,3r)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole 51020-87-2 6441061 CHEMBL259386 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4 2 SMIT02900 MOL000260 itcm_i_7399 7400 ophiopogonanone f 588706-67-6 5318201 CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=C(C=C(C=C3)OC)O)OC)O CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=C(C=C(C=C3)OC)O)OC)O 2 cf_4096 TCMID_I_16131 itcm_i_7400 7401 caruilignan a 10457689 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@]([C@H]3CO2)(C4=CC(=C(C(=C4)OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)(C4=CC(=C(C(=C4)OC)OC)OC)OC 2 SMIT14590 TCMID_I_3227 itcm_i_7401 7402 gomphrenin i 17008-59-2 90658633 C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O)C(=O)O)C(=O)O C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)C(=O)O)C(=O)O 1 SMIT10178 TCMID_I_8926 MOL008980 itcm_i_7402 7403 (3e,6s,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 94596-27-7 13965088 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 0 SMIT06572 MOL004705 itcm_i_7403 7404 withametelin 364746 C[C@]12CCC3C(C1CC[C@@H]2C4COC5(CC4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC=C6C3(C(=O)C=CC6)C 0 SMIT12420 TCMID_I_32229 MOL011539 itcm_i_7404 7405 (e)-3-(3,5-dimethoxy-4-hydroxyb-enzylidene)-2-indolinone COc3cc([C@H]2C(=O)Nc1ccccc12)cc(OC)c3CO 2 SMIT04174 MOL001820 itcm_i_7405 7406 andrographidine d CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09541 TCMID_I_1154 MOL008224 itcm_i_7406 7407 qingjueine ii SMIT17392 TCMID_I_18276 itcm_i_7407 7408 [(z)-2-(3,5-dihydroxyphenyl)vinyl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate C[C@@H]1O[C@H](C)[C@@H](C)O1 0 SMIT07847 MOL006190 itcm_i_7408 7409 fraxinl 5273568 CHEMBL293864 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT01782 TCMID_I_23515 itcm_i_7409 7410 nonacasyl alcohol-10 16840-84-9 85611 CCCCCCCCCC(CCCCCCCCC)O 0 SMIT16874 TCMID_I_15650 itcm_i_7410 7411 1-pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine 68445-52-3 446872 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN 0 SMIT11360 MOL010301 itcm_i_7411 7412 julibroside j3 11968659 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(C)(CC/C=C(/CO)\C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O 0 cf_2734 TCMID_I_11916 itcm_i_7412 7413 (+)-crotepoxide 20421-13-0 161314 CHEMBL1976475 CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 1 SMIT02931 TCMID_I_27140 MOL000306 itcm_i_7413 7414 2-methylpent-2-en-1-ol 1610-29-3 5362851 CC/C=C(\C)/CO CCC=C(C)CO 0 SMIT11741 MOL010744 itcm_i_7414 7415 curculigenin c 101630441 C[C@H](CCC=C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O CC(CCC=C(C)C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O)O)C)C)O 0 SMIT06128 MOL004164 itcm_i_7415 7416 lirioresinol-a COc4cc([C@@H]1OCC2C1COC2c3cc(OC)c(O)c(OC)c3)cc(O)c4O 2 SMIT04890 MOL002696 itcm_i_7416 7417 periplocoside e CO/C5=C/[C@@H](C)O[C@@H](O[C@H]4CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@H](C)O)C4)C5=O 0 SMIT07398 cf_5613 TCMID_I_16935 MOL005674 itcm_i_7417 7418 sedanonic acid 6697-07-0 12367058 CCCCC(=O)C1CCCC=C1C(=O)O CCCCC(=O)C1CCCC=C1C(=O)O 0 SMIT18623 cf_1476 TCMID_I_24473 itcm_i_7418 7419 cassiachromone 28955-30-8 5319500 CHEMBL457049 CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C 2 SMIT14599 TCMID_I_3279 itcm_i_7419 7420 songbeinone 150133-32-7 [H][C@]16C[C@@H](O)CC[C@]1(C)[C@@]5([H])C[C@]4([H])[C@@]([H])(CC[C@@]3([H])[C@H](C)[C@@]2([H])CC[C@H](C)CN2C[C@]34[H])[C@]5([H])CC6=O 0 SMIT10708 MOL009599 itcm_i_7420 7421 3β-oxo-formyl-7β,12β-dihydroxy-4,4,14α-trimethyl-5α-chol-11,15-dioxo-8-en(e)-24-0ic acid C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)/C4=C(C(=O)[C@@H](O)[C@]12C)/[C@@]3(C)CC[C@H](OC=O)C(C)(C)[C@@H]3C[C@@H]4O 0 cf_3905 itcm_i_7421 7422 4-[(1r,2s)-2-(4-allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl]-2-methoxyphenol 21636106 CHEMBL4085435 C[C@@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 2 SMIT10399 MOL009239 itcm_i_7422 7423 o-methylthalmine 7682-67-9 [H][C@]35Cc1ccc(OC)c(c1)Oc2ccc(cc2)C[C@@]7(C)c6cc(OC)c(OC)c(Oc4cc3c(cc4OC)CCN5C)c6CCN7C 4 SMIT10007 MOL008784 itcm_i_7423 7424 orientin-7-rhamnoside_qt 29432-29-9 O=S(=O)(O)O/C=C(C/C1=C/C(S(=O)(=O)O)c2ccccc12)\S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1 SMIT07434 MOL005710 itcm_i_7424 7425 phorbol-12-tiglate-13-laurate 24837274 CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO 0 SMIT00473 TCMID_I_17181 MOL001637 itcm_i_7425 7426 thellungianin f C1(=CC=C(C=C1)OC(=O)[C@@H](CC)C)/C=C/C SMIT10471 TCMID_I_21292 MOL009326 itcm_i_7426 7427 flavoplatycoside 10416329 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)O[C@@H]([C@H](C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O 2 SMIT07711 MOL006030 itcm_i_7427 7428 oxysophocarpine 26904-64-3 24721085 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[O-] C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-] 0 SMIT05716 TCMID_I_24947 MOL003684 itcm_i_7428 7429 puchinenoside b SMIT01757 TCMID_I_23453 itcm_i_7429 7430 caffeic acid phenethyl ester TCMID_I_33210 itcm_i_7430 7431 pipercide 54794-74-0 5372162 CHEMBL257943 CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT00519 TCMID_I_17430 MOL002862 itcm_i_7431 7432 18797-80-3 18797-80-3 177015 CHEMBL4129674 CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 2 SMIT06181 MOL004223 itcm_i_7432 7433 1,1,6-trimethyl-2h-naphthalene 30364-38-6 121677 CC1=CC2=C(C=C1)C(CC=C2)(C)C CC1=CC2=C(C=C1)C(CC=C2)(C)C 1 SMIT05593 MOL003535 itcm_i_7433 7434 o7-angeloylretronecine 643693 C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)CO 0 SMIT14305 TCMID_I_1233 itcm_i_7434 7435 velleral 50656-61-6 14412869 CHEMBL479316 C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C=O CC1C=C(C(=CC2C1CC(C2)(C)C)C=O)C=O 0 SMIT11556 TCMID_I_22348 MOL010520 itcm_i_7435 7436 (r)-(?-agrimol b 55576-66-4 122173256 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC 3 SMIT14187 TCMID_I_753 itcm_i_7436 7437 ada-ada-ada 6037-45-2 O[C@@H](C=O)[C@@H](O)[C@@H](O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)C(O)=O 0 SMIT09373 MOL008038 itcm_i_7437 7438 encecalin 20628-09-5 114703 CHEMBL451983 CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC 1 SMIT06511 TCMID_I_6795 MOL004623 itcm_i_7438 7439 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 482-39-3 5316673 CHEMBL240528 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 SMIT11238 MOL010168 itcm_i_7439 7440 Δ3,5-deoxytigogenin 5321469 CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 0 SMIT15007 TCMID_I_5215 itcm_i_7440 7441 caproleic acid 14436-32-9 61743 C=CCCCCCCCC(=O)O C=CCCCCCCCC(=O)O 0 SMIT11175 MOL010104 itcm_i_7441 7442 6-deoxy-gulose 5158-61-2 151257 C[C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O CC(C(C(C(C=O)O)O)O)O 0 SMIT08484 MOL006949 itcm_i_7442 7443 platycoside f 101048500 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O 0 SMIT17259 TCMID_I_17526 MOL006061 itcm_i_7443 7444 orientalol,f C/C3=C/2[C@H](O)C1([C@@H](C)C)CC[C@@](C)(O1)C2CC3 0 SMIT03359 TCMID_I_28790 MOL000840 itcm_i_7444 7445 (6ar,11ar)-9,10-dimethoxy-6a,11a-dihydro-6h-benzofurano[3,2-c]chromen-3-ol 73340-41-7 14077830 COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)OC 2 SMIT02994 MOL000380 itcm_i_7445 7446 meranzin hydrate 5875-49-0 5070783 CHEMBL433093 CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 SMIT01018 TCMID_I_13774 MOL003621 itcm_i_7446 7447 (+)-pinoresinol-.beta.-d-glucoside 69251-96-3 486614 CHEMBL1083218 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O 2 SMIT10205 MOL009011 itcm_i_7447 7448 1-methyl-6,7-dioxabicyclo[3.2.1]octane COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09632 MOL008325 itcm_i_7448 7449 cimilactone b 11124785 C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C CC1CC(=O)OC2C1C3(C(CC45CC46CCC(C(C6CC=C5C3(C2)C)(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C 0 SMIT12876 MOL012065 itcm_i_7449 7450 stigmast-4-ene-3,6-dione 23670-94-2 5490007 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C)C(C)C 0 SMIT07997 TCMID_I_20349 MOL006358 itcm_i_7450 7451 benzyl methylketone 103-79-7 7678 CHEMBL3800510 CC(=O)CC1=CC=CC=C1 CC(=O)CC1=CC=CC=C1 1 SMIT02233 TCMID_I_24670 itcm_i_7451 7452 mimengoside,g C[C@@H]7O[C@@H](O[C@H]5CC[C@]4(C)/C3=C/C=C\2C1CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]2(C)[C@@]3(C)CC[C@H]4[C@]5(C)CO)[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]7O 0 SMIT08266 TCMID_I_28544 MOL006694 itcm_i_7452 7453 isololiolide 38274-00-9 11019783 C[C@]12C[C@H](CC(C1=CC(=O)O2)(C)C)O CC1(CC(CC2(C1=CC(=O)O2)C)O)C 0 cf_6921 TCMID_I_11505 itcm_i_7453 7454 polyporusterone,b 141360-89-6 15168041 CHEMBL260669 CC(C)C(=C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O CC(C)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O 0 SMIT03329 TCMID_I_29601 MOL000810 itcm_i_7454 7455 6-o-vanilloylajugol 124168-04-3 14396664 CHEMBL1779142 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O 1 SMIT05763 TCMID_I_22323 MOL003733 itcm_i_7455 7456 6-o-galloylglucose 13186-19-1 128839 CHEMBL1221848 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)O)O)O)O 1 SMIT09293 MOL007951 itcm_i_7456 7457 2',7-dihydroxy-4'-methoxy-8-prenylflavan 9819315 CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)OC)O)O)C CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)OC)O)O)C 2 SMIT15118 cf_4855 TCMID_I_6002 itcm_i_7457 7458 sanggenol a 174423-30-4 15233693 CHEMBL4168945 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C CC(=CCCC(=CCC1=C(C=CC(=C1O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C)C 2 SMIT13476 TCMID_I_27077 MOL012745 itcm_i_7458 7459 hirsutin 75272-81-0 9794659 CS(=O)CCCCCCCCN=C=S CS(=O)CCCCCCCCN=C=S 0 SMIT10240 TCMID_I_35410 MOL009054 itcm_i_7459 7460 curculigin 101664510 C1=CC(=C(C=C1[C@H]([C@@H](CCC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 2 SMIT14828 TCMID_I_4380 itcm_i_7460 7461 taraxasteryl palmitate 29803-90-5 14055767 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C)C 0 SMIT00332 TCMID_I_20692 MOL000605 itcm_i_7461 7462 jioglutolide 124902-18-7 101260546 C[C@@]1(C[C@H]([C@H]2[C@@H]1COC(=O)C2)O)O CC1(CC(C2C1COC(=O)C2)O)O 0 SMIT05740 TCMID_I_11875 MOL003710 itcm_i_7462 7463 esculentoside l1_qt 163658-56-8 COc4ccc(c3coc2cc(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)ccc2c3=O)c(O)c4OC 3 SMIT05852 MOL003836 itcm_i_7463 7465 propyl cyclopentane 2040-96-2 16270 CCCC1CCCC1 CCCC1CCCC1 0 SMIT02443 TCMID_I_25155 itcm_i_7465 7466 aldehydo-d-ribose 50-69-1 5311110 C([C@H]([C@H]([C@H](C=O)O)O)O)O C(C(C(C(C=O)O)O)O)O 0 SMIT06564 MOL004691 itcm_i_7466 7467 citrifolinin a-1 O1C=C([C@@H]2[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H]1[C@H]2O1)CO[C@H]([C@@]1([C@@H]2[C@H]([C@H]3[C@@H]1[C@@H](OC=C3C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O2)O)O)C(=O)OC 0 SMIT10663 MOL009545 itcm_i_7467 7468 esculentoside 441939 CHEMBL258392 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 SMIT01930 TCMID_I_23888 itcm_i_7468 7469 aceteugenol 93-28-7 7136 CHEMBL108299 CC(=O)OC1=C(C=C(C=C1)CC=C)OC CC(=O)OC1=C(C=C(C=C1)CC=C)OC 1 SMIT11816 MOL010834 itcm_i_7469 7470 [(2r,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 67583-85-1 6083 CHEMBL752 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N 2 SMIT13540 MOL012810 itcm_i_7470 7471 sutchuenensine iv C12=C3C=C(C(=C1)OC)OC1=CC=C(C=C1OC)C[C@@H]1C4=C(CCN1C)C=C(C(=C4OC1=CC=C(C[C@@H]3N(CC2)C)C=C1)OC)OC SMIT18811 TCMID_I_25234 MOL003373 itcm_i_7471 7472 7,8-dimethyl-1h-pyrimido[5,6-g]quinoxaline-2,4-dione 21786815 CC1=C(N=C2C=C3C(=CC2=N1)C(=O)NC(=O)N3)C 3 SMIT04946 MOL002757 itcm_i_7472 7473 houpulin l C=CCc5ccc(O)c(c4ccc([C@@H]3CCc2cc(CC=C)cc(c1cc(CC=C)ccc1O)c2O3)cc4O)c5 4 cf_7175 itcm_i_7473 7474 mehq 150-76-5 9015 CHEMBL544 COC1=CC=C(C=C1)O COC1=CC=C(C=C1)O 1 SMIT06384 MOL004464 itcm_i_7474 7475 3beta-o-(alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranosyl-(1-4)-alpha-l-arabinopynanosyl)cyclamiretin a CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11953 TCMID_I_26152 MOL010994 itcm_i_7475 7476 (?-1,10-epoxy-guaia-11-ene 5317143 CC1CCC23C1CC(CCC2(O3)C)C(=C)C 0 SMIT15283 TCMID_I_7100 itcm_i_7476 7477 thalibulamine 105437-17-0 [H][C@@]57Cc4cc(Oc3cc(C[C@H]2c1cc(OC)c(OC)cc1CCN2C)ccc3O)c(OC)cc4c6c(OC)c(OC)c(OC)c(CCN5C)c67 4 SMIT10027 MOL008804 itcm_i_7477 7478 20-hydroxylganodericacid g 637000 C[C@@H](CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C)O)C(=O)O 0 SMIT15869 TCMID_I_10319 itcm_i_7478 7479 neoarctin a 46173974 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4=C(C=C(C=C4)CC5C(COC5=O)CC6=CC(=C(C(=C6)OC)O)OC)OC)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4=C(C=C(C=C4)CC5C(COC5=O)CC6=CC(=C(C(=C6)OC)O)OC)OC)OC)OC 4 SMIT11842 MOL010868 itcm_i_7479 7480 hystl 106-99-0 7845 CHEMBL537970 C=CC=C C=CC=C 0 SMIT14019 MOL013362 itcm_i_7480 7481 3-epioleanolicacid 25499-90-5 11869658 CHEMBL486382 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 SMIT15266 TCMID_I_6979 itcm_i_7481 7483 nimbolidin c 15786309 CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C CC1=C(C(CC1C2=COC=C2)OC(=O)C)C3(C(C4(C(CC(C5(C4C(C3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C 1 SMIT04358 TCMID_I_15598 MOL002043 itcm_i_7483 7484 yadanzioside o 101560-01-4 10417797 CC/C(=C\C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@]5(C=C(C(=O)[C@H]([C@@H]5C[C@H]4OC1=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC)/C(C)(C)OC(=O)C CCC(=CC(=O)OC1C2C34COC2(C(C(C3C5(C=C(C(=O)C(C5CC4OC1=O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC)C(C)(C)OC(=O)C 0 SMIT18259 TCMID_I_22858 MOL008103 itcm_i_7484 7485 methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-2-ene 28634-89-1 520384 CC1C=CC2(C1C2)C(C)C CC1C=CC2(C1C2)C(C)C 0 SMIT08271 MOL006701 itcm_i_7485 7486 patuletin-3-o-[b-d-glucopyranosyl-(1-3)-2-o-e-caffeoyl-b-d-glucopyranosyl-(1-6)-b-d-glucopyranoside] O=CC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]5OC(COc4c(c1ccc(O)cc1)oc3cc(O)c(O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT08048 TCMID_I_28098 MOL006432 itcm_i_7486 7487 celogentin,c C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT08253 TCMID_I_28459 MOL006680 itcm_i_7487 7488 6'-o-acetylharpagoside SMIT14144 TCMID_I_410 itcm_i_7488 7489 methyl-p-hydroxycinnamate 3943-97-3 5319562 CHEMBL146816 COC(=O)/C=C/C1=CC=C(C=C1)O 1 SMIT19370 TCMID_I_31639 itcm_i_7489 7490 2,8-dimethyl-5-acetyl-bicyclo[5,3,0] decadiene-1,8 5316877 CC1=C2CC=C(C2CC(CC1)C(=O)C)C 0 cf_4817 TCMID_I_25848 itcm_i_7490 7491 dihydroxydianthrone 517-44-2 92826 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O 4 SMIT04624 MOL002369 itcm_i_7491 7492 Β-rotunol 5321005 CC1=CC(=O)C[C@]2([C@@]1(C[C@@H](CC2)C(=C)C)O)C 0 SMIT17502 TCMID_I_18945 itcm_i_7492 7493 Δ-guaiene 91753506 C[C@@H]1CCC2=C(CC[C@@H](C[C@@H]12)C(=C)C)C 0 SMIT15691 TCMID_I_9041 itcm_i_7493 7494 dtr 153-94-6 9060 CHEMBL292303 C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 2 SMIT06575 MOL004710 itcm_i_7494 7495 butylobetaine SMIT02284 TCMID_I_24772 itcm_i_7495 7496 menisdaurin 67765-58-6 6440400 C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1C(C=CC(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT12290 MOL011371 itcm_i_7496 7497 ergosta-4,24(28)-dien-3-one 14753570 CHEMBL2322191 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT12899 MOL012095 itcm_i_7497 7498 2,2-dimethylcyclopentylcyclohexane 61142-23-2 543966 CC1(CCCC1C2CCCCC2)C CC1(CCCC1C2CCCCC2)C 0 SMIT07595 MOL005902 itcm_i_7498 7499 phi-taraxasterol 12305110 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C 0 SMIT11098 TCMID_I_25217 MOL010019 itcm_i_7499 7500 acetic acid TCMID_I_23287 MOL004480 itcm_i_7500 7501 carthamone 86579-00-2 5281241 C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C(=O)C(=O)C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O 1 cf_2821 TCMID_I_3225 MOL002781 itcm_i_7501 7502 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-8-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-4h-chromen-4-one CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09790 MOL008508 itcm_i_7502 7503 2-(Β-d-glucopyranosyloxy)-8-hydroxy-1-methoxy-3-methyl-9,10-anthraquinone 53385591 C1=CC=C(C=C1)/C=C(/C(=O)O)\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT15629 TCMID_I_8695 itcm_i_7503 7504 Δ-tocopherol 119-13-1 92094 CHEMBL1451395 CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT00740 TCMID_I_21396 MOL008695 itcm_i_7504 7505 1,1-diethoxyhexane 3658-93-3 77224 CCCCCC(OCC)OCC CCCCCC(OCC)OCC 0 SMIT05510 MOL003446 itcm_i_7505 7506 cinnamyl acetate 103-54-8 5282110 CC(=O)OC/C=C/C1=CC=CC=C1 CC(=O)OCC=CC1=CC=CC=C1 1 SMIT05585 TCMID_I_3726 MOL003526 itcm_i_7506 7507 onjisaponin e COc%11cc(/C=C/C(=O)O[C@H]%10[C@@H](C)O[C@@H](OC(=O)[C@]16CCC(C)(C)C[C@H]1/C5=C/C[C@@H]4[C@@]3(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(C(=O)O)[C@@H]3CC[C@@]4(C)[C@]5(CO)CC6)[C@H](O[C@@H]9O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]9O)[C@H]%10O)cc(OC)c%11OC 1 cf_6025 TCMID_I_16095 itcm_i_7507 7508 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 54300-65-1 185766 CHEMBL469621 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O 3 SMIT09174 MOL007806 itcm_i_7508 7509 anemoside b 129741-57-7 71307558 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT04317 MOL001990 itcm_i_7509 7510 methyl vaccenate 6198-58-9 5364432 CCCCCC/C=C/CCCCCCCCCC(=O)OC CCCCCCC=CCCCCCCCCCC(=O)OC 0 SMIT04112 MOL001745 itcm_i_7510 7511 oxyacanthine 548-40-3 442333 CHEMBL509999 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC 4 SMIT13719 TCMID_I_16428 MOL013012 itcm_i_7511 7512 (s)-bupropion 324548-43-8 667684 CHEMBL249669 C[C@@H](C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C 1 SMIT10800 MOL009710 itcm_i_7512 7513 1Β-hydroxy-4Α,11Α-eudesma-5-en-12,8Β-olide SMIT15840 TCMID_I_10110 itcm_i_7513 7514 谷甾醿d-葡萄糖苷 70699351 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT18474 TCMID_I_23936 itcm_i_7514 7515 cork acid 505-48-6 10457 CHEMBL1162491 C(CCCC(=O)O)CCC(=O)O C(CCCC(=O)O)CCC(=O)O 0 SMIT08466 MOL006926 itcm_i_7515 7516 inegnol SMIT02267 TCMID_I_24731 itcm_i_7516 7517 abiol 99-76-3 7456 CHEMBL325372 COC(=O)C1=CC=C(C=C1)O COC(=O)C1=CC=C(C=C1)O 1 SMIT06283 MOL004348 itcm_i_7517 7518 5,4?dihydroxy-3,7,3?trimethoxyflavone itcm_i_7518 7519 2Α,3Β,23,19Α-tetrahydroxyurs-12-ene-28-oicacid-28-o-Β-d-xylopyranoside C1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)[C@@]12CC[C@H]([C@@]([C@H]1C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(CC[C@H]1[C@@]3([C@H](C[C@@H]([C@@]1(C)CO)O)C)C)C)(C)O)C)O)O)O 0 SMIT12570 MOL011701 itcm_i_7519 7520 eriojaposide a 9892275 CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C 0 SMIT15301 cf_4418 TCMID_I_7286 itcm_i_7520 7521 mogroside Ⅳ_qt 89590-95-4 102004786 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C 0 SMIT11213 MOL010143 itcm_i_7521 7522 3,5-dihydroxy-2-(4-hydroxyphenyl)chromone 480-19-3 5281654 CHEMBL379064 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT07756 MOL006078 itcm_i_7522 7523 (6r,7ar)-6-hydroxy-7,7a-dihydro-6h-benzofuran-2-one [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1CC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)CC[C@H](O)CC 0 SMIT12261 MOL011342 itcm_i_7523 7526 4-o-methyl-paeoniflorin C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08529 TCMID_I_28024 MOL007011 itcm_i_7526 7527 chaohuoside a COc3cc2c(=O)c1ccccc1c(=O)c2cc3C 2 SMIT07019 TCMID_I_3480 MOL005234 itcm_i_7527 7528 isoglabrolide 10376-64-4 C/C1=C/C[C@](O)(C(C)C)C[C@@H]1O 0 SMIT06786 TCMID_I_11438 MOL004955 itcm_i_7528 7529 xuelianlacton e 107259-46-1 147111 C[C@@H]1[C@@H]2[C@@H](CC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)O 0 SMIT19549 TCMID_I_32239 MOL004517 itcm_i_7529 7530 dictamnoside l 101130135 C[C@@]12CC[C@@H]([C@@]3(C1=C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O CC12CCC(C3(C1=CC(CC3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O2)O 0 cf_595 TCMID_I_5452 itcm_i_7530 7531 pseudolaric acid h 446030-29-1 11783999 CC1=CC[C@@]2([C@H]3CC[C@]2(C=C1)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C CC1=CCC2(C3CCC2(C=C1)C(=O)OC3(C)C=CC=C(C)C(=O)O)OC(=O)C 0 cf_5255 itcm_i_7531 7532 asiaticoside,f COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT08778 TCMID_I_30049 MOL007317 itcm_i_7532 7533 25-hydroxy-3-epidehydrotumulosicacid 10368709 CHEMBL465660 C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O 0 SMIT15838 TCMID_I_10069 itcm_i_7533 7534 mogroside Ⅱe CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11206 MOL010136 itcm_i_7534 7535 4,5',8-trimethyl psoralen 5585 CHEMBL1475 CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C 3 SMIT18047 TCMID_I_21958 itcm_i_7535 7536 (+)-allomatrine 641-39-4 7000681 CHEMBL383443 C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1 C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1 0 SMIT00643 TCMID_I_938 MOL006564 itcm_i_7536 7537 6-methylindole 555208 137928 CC1=CC2=C(C=C1)C=CN2 CC1=CC2=C(C=C1)C=CN2 2 SMIT09884 MOL008629 itcm_i_7537 7538 3Β,6Β-dihydroxytaraxer-14-en-28-oic acid C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT09316 MOL007976 itcm_i_7538 7539 stigmasteryl palmitate 8001-28-3 C(CCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](C)/C=C/[C@@H](C(C)C)CC)C)C1)C)CC SMIT09168 MOL007796 itcm_i_7539 7540 kanzonol z 10319154 CHEMBL4075014 CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)O)C 2 SMIT06835 MOL005011 itcm_i_7540 7541 sessilifoliamide a 101244015 CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2OC14C[C@@H](C(=O)O4)C CCC1C2C3CCC(=O)N3CCCC2OC14CC(C(=O)O4)C 0 SMIT10543 MOL009412 itcm_i_7541 7542 isotanshinone i 20958-17-2 623940 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C4=C(C3=O)C(=CO4)C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C4=C(C3=O)C(=CO4)C 3 SMIT08612 TCMID_I_11726 MOL007112 itcm_i_7542 7543 quinquenoside iii 85212395 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT17413 cf_4843 TCMID_I_18433 itcm_i_7543 7544 (3s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 6822-47-5 9846221 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)O)C)C 0 SMIT12649 MOL011797 itcm_i_7544 7545 thalphenine 39027-72-0 CC4C/26C[C@@H](O)C1(C(=O)O)CCC(C)(C)CC1C2=C\CC5[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CCC456 0 SMIT08017 TCMID_I_21250 MOL006382 itcm_i_7545 7546 9-o-methoxycoumestrol 44151023 COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O 4 SMIT02691 TCMID_I_24824 itcm_i_7546 7547 5-carboxy-7-glucosyloxy-2-methyl-benzopyran-Γ-one 5315687 CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O 2 SMIT14577 TCMID_I_3172 itcm_i_7547 7549 taraxasterol palmitate 92966441 C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C 0 SMIT18805 TCMID_I_25216 itcm_i_7549 7550 gypenoside vi 85889-23-2 OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(CO)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)COC8OC(C)C(O)C(O)C8O)C(O)C(O)C1O 0 SMIT11013 TCMID_I_9126 MOL009933 itcm_i_7550 7551 deoxynivalenol standard 51481-10-8 40024 CHEMBL513300 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO 0 SMIT11825 MOL010846 itcm_i_7551 7552 allolmperatorine SMIT01882 TCMID_I_23762 itcm_i_7552 7553 lupenone 1617-70-5 92158 CHEMBL486393 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C 0 SMIT03043 TCMID_I_13090 MOL000441 itcm_i_7553 7554 tip-nip 112-42-5 8184 CHEMBL444525 CCCCCCCCCCCO CCCCCCCCCCCO 0 SMIT03679 MOL001230 itcm_i_7554 7555 trans-4-hydroxycyclohexane-1-carboxylic acid O=C(O)[C@H]1CC[C@H](O)CC1 0 SMIT01051 cf_2199 TCMID_I_9952 MOL009059 itcm_i_7555 7556 alpha & beta-amyrin 559-70-6 73145 CHEMBL455098 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C 0 SMIT18585 TCMID_I_24316 itcm_i_7556 7557 cis-z-alpha-bisabolene epoxide CC(C)c3ccc1c(CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C)c3O 1 SMIT07932 MOL006289 itcm_i_7557 7558 smilagenone 512-07-2 160498 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1 0 SMIT17743 TCMID_I_20012 MOL004507 itcm_i_7558 7559 3-o-(2' e,4'z-decadienoyl)-5-o-acetylingenol 11827660 CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)OC(=O)C)O)C 0 SMIT14915 TCMID_I_4820 itcm_i_7559 7560 pulsatilloside a 10817455 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O 0 SMIT17374 TCMID_I_18178 itcm_i_7560 7561 arecatannin a1 13752000 CHEMBL4476324 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O 6 SMIT14366 TCMID_I_1655 itcm_i_7561 7562 lauricaldehyde 112-54-9 8194 CHEMBL2228373 CCCCCCCCCCCC=O 0 SMIT16255 TCMID_I_12565 itcm_i_7562 7563 arnicolide d 34532-68-8 182199 CHEMBL187998 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C 0 SMIT12587 MOL011718 itcm_i_7563 7564 isodihydrocostunolide 24893995 CHEMBL481693 C[C@H]1CCC/C(=C/[C@@H]2[C@H](CC1)C(=C)C(=O)O2)/C CC1CCCC(=CC2C(CC1)C(=C)C(=O)O2)C 0 SMIT11819 MOL010837 itcm_i_7564 7565 aciphyllene 87745-31-1 565709 CC1CCC(CC2=C(CCC12)C)C(=C)C CC1CCC(CC2=C(CCC12)C)C(=C)C 0 SMIT07609 MOL005917 itcm_i_7565 7566 3Β-[(o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribo-pyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranosyl)oxy]olean-12-en-28-oicacid o-Β-d-glucopyranosyl ester SMIT15633 TCMID_I_8727 itcm_i_7566 7567 daidzein TCMID_I_4603 MOL000390 itcm_i_7567 7568 cyclokoreanine b 10413-97-5 101603243 C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(C=C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)N(C)C)C)C)O)NC CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC 0 SMIT10165 TCMID_I_4501 MOL008966 itcm_i_7568 7569 mthyl nonyl ketone SMIT02168 TCMID_I_24516 itcm_i_7569 7570 gypenoside xiii 80321-63-7 11331683 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C 0 SMIT11019 TCMID_I_9132 MOL009939 itcm_i_7570 7571 poricoic acid b 137551-39-4 5471852 CHEMBL456872 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C 0 SMIT02922 cf_2275 TCMID_I_31830 MOL000291 itcm_i_7571 7572 methyl (z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 20329-96-8 735846 CHEMBL1991500 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC 1 SMIT12029 MOL011077 itcm_i_7572 7573 neotuberostemonol 473925-49-4 12067194 CC[C@H]1[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@]3(C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)O CCC1C2C(C(C(=O)O2)C)C3(CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)O 0 SMIT10539 MOL009406 itcm_i_7573 7574 asterin b CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)c2ccc[nH]2)[C@@H](C)O)C(O)OC 2 SMIT14398 cf_6245 TCMID_I_1923 MOL010452 itcm_i_7574 7575 (5Β,25s)-spirostan-3Β,15Α,23Α-diol-3-o-d-glu-copyranosyl-(1?)-Β-d-galactopyranoside SMIT17778 TCMID_I_20193 itcm_i_7575 7576 martynoside 67884-12-2 5319292 CHEMBL503531 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O 2 SMIT09170 TCMID_I_13573 MOL007800 itcm_i_7576 7577 [(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14br)-10,11-dihydroxy-9-(hydroxymet 16830-15-2 11954171 CHEMBL1684590 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O 0 SMIT08782 MOL007321 itcm_i_7577 7578 ergosta-7,22-dien-3-one 32507-77-0 99511 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C 0 SMIT03335 TCMID_I_43019 MOL000816|MOL013051 itcm_i_7578 7579 d-prolin 344-25-2 8988 CHEMBL80257 C1C[C@@H](NC1)C(=O)O C1CC(NC1)C(=O)O 0 SMIT11831 MOL010854 itcm_i_7579 7580 secologanic dibutylacetal_qt C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC(OCCCCC)OCCCCC 0 SMIT05158 MOL003014 itcm_i_7580 7581 qt_safflomin-a O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@H]2O 1 SMIT04913 MOL002723 itcm_i_7581 7582 chikusetsusaponin iva butyl ester 164990-98-1 44566502 CHEMBL502145 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O 0 SMIT13257 MOL012508 itcm_i_7582 7583 cimiside e_qt C=C(C)C1OC27OC1CC(C)[C@@H]2C6(C)CCC35CC34CC[C@H](O)C(C)(C)[C@H]4CC[C@H]5C6(C)C7O 0 SMIT12878 MOL012068 itcm_i_7583 7584 oxyresveratrol-2-o-Β-d-glucopyranoside OCC3O[C@@H](Oc1cc(O)ccc1/C=C/c2cc(O)cc(O)c2)C(O)C(O)C3O 2 SMIT13469 MOL012737 itcm_i_7584 7585 trigofoenoside e C[C@H](CC[C@@]8(O)OC7C[C@H]6[C@@H]5C/C=C\4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 cf_2977 TCMID_I_21637 itcm_i_7585 7586 jaranol 3301-49-3 5318869 CHEMBL349724 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O 3 SMIT02882 MOL000239 itcm_i_7586 7587 polygalasaponin f itcm_i_7587 7588 dehydrocostuslactone TCMID_I_4890 itcm_i_7588 7589 nematocyphol acetate iv 5320044 CC(C)[C@H]1CC[C@]2(C1C3(CCC4C(=CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)[C@]3(CC2)C)C)C 0 SMIT18864 TCMID_I_25438 itcm_i_7589 7590 chitranone 58274-95-6 633072 CHEMBL470658 CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C 2 SMIT10257 TCMID_I_3541 MOL009074 itcm_i_7590 7591 erianin TCMID_I_33006 itcm_i_7591 7592 4-ethyl-m-xylene 874-41-9 13403 CCC1=C(C=C(C=C1)C)C CCC1=C(C=C(C=C1)C)C 1 SMIT13155 MOL012398 itcm_i_7592 7593 neolinderalactone 728-61-0 12311262 C/C/1=C/CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O 1 SMIT00346 TCMID_I_15419 MOL010915 itcm_i_7593 7594 (2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3,5'-dimethylol-spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid 10914547 C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@]3([C@@]2(CO)O)C[C@@H]([C@@H](CO3)CO)O 0 SMIT08362 MOL006800 itcm_i_7594 7595 ginsenoside rs1 87733-67-3 85044013 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT13102 cf_7007 MOL012338 itcm_i_7595 7596 esgoside 1063-77-0 72320 CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C 1 SMIT00301 TCMID_I_23473 MOL010125 itcm_i_7596 7597 gypenoside xx 87700-10-5 C/C(=C\CCC(C)(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC9(C)C3C(O)CC8C7(C)CCC(OC5OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(C)(C)C7CCC89C)CO 0 SMIT11038 TCMID_I_9136 MOL009959 itcm_i_7597 7598 celafurine 15346742 C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=COC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=COC=C3 2 SMIT05324 TCMID_I_3358 MOL003208 itcm_i_7598 7599 semiaquilegine a CC[C@]12CC[C@H](/C(C)=C/CC[C@H](C)CO)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12295 MOL011376 itcm_i_7599 7600 6-o-α-d-galactopyranosylharpagoside CC4(OC(=O)/C=C/c1ccccc1)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(=O)[C@H]2O)[C@]5(O)/C=C\O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C45 1 cf_5687 TCMID_I_8063 itcm_i_7600 7601 cynapanoside a 109972-32-9 21636150 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@@H]4[C@H](C=C3C2)O)C)C)OC)O CC1C(C(CC(O1)OC2CCC3(C4CCC5=COC6(C5C(CO6)OC(=O)C4C(C=C3C2)O)C)C)OC)O 0 SMIT07350 MOL005624 itcm_i_7601 7602 roxburghines a, b, c, d & e SMIT18372 TCMID_I_23466 itcm_i_7602 7603 sophoradine SMIT01985 TCMID_I_24029 itcm_i_7603 7604 (-)-chimonanthine 5545-89-1 3083909 CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C 2 SMIT03122 MOL000553 itcm_i_7604 7605 licoricesaponin g2 118441-84-2 14891565 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT16291 TCMID_I_12783 itcm_i_7605 7606 4-pentenyl acetate 1576-85-8 74096 CC(=O)OCCCC=C CC(=O)OCCCC=C 0 SMIT11712 MOL010706 itcm_i_7606 7607 hygroline 496-47-9 442642 C[C@H](C[C@H]1CCCN1C)O CC(CC1CCCN1C)O 0 SMIT04376 MOL002065 itcm_i_7607 7608 albanol 87085-00-5 196583 CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 5 SMIT05855 TCMID_I_25810 MOL003842 itcm_i_7608 7609 2-(8-methyl-2,8,9-trihydroxy-2-hydroxymethylbicyclo[5.3.0]decan-7-yl)isopropanol glucoside 5319804 CC1(C2CC(CCC(C2CC1O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 cf_1068 itcm_i_7609 7610 dehydrodiconiferyl alcohol 4,Γ'-di-o-Β-d-gluco-pyranoside 21637750 CHEMBL4205945 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT14948 TCMID_I_4903 itcm_i_7610 7611 zinc01532096 1549061 C[C@]12C[C@]1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C 1 SMIT08912 MOL007486 itcm_i_7611 7612 syringalide 3'-Α-l-rhamnopyranoside 21629997 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O 2 SMIT17840 TCMID_I_20539 itcm_i_7612 7613 5-(3,4-diacetoxybutyn-1)-bithiophene CC(O[C@@H](C#CC1=CC=C(C2=CC=CS2)S1)COC(C)=O)=O 2 SMIT13552 MOL012824 itcm_i_7613 7614 karounidiol 3-benzoate 21596186 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)[C@]3(CC2)C)C)(C)CO CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)OC(=O)C6=CC=CC=C6)C 1 cf_6641 TCMID_I_12162 itcm_i_7614 7615 glyasperin a 142474-52-0 5481963 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)C 3 SMIT06829 TCMID_I_8795 MOL005005 itcm_i_7615 7616 (8r,9s,10r,11r,13s,14s,15s,17e)-17-ethylidene-11,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione 10831307 C/C=C\1/C(=O)[C@H]([C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O 0 SMIT03505 MOL001024 itcm_i_7616 7617 dehydroxymorroniside COC(=O)/C2=C/O[C@H](O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C3[C@H](C)O/C=C\C23 0 SMIT05247 MOL003113 itcm_i_7617 7618 (6r)-6-butylcyclohepta-1,4-diene 33156-91-1 11804943 CCCC[C@@H]1CC=CCC=C1 CCCCC1CC=CCC=C1 0 SMIT04479 MOL002184 itcm_i_7618 7619 2,5,5-trimethylhepta-1,6-diene 62238-28-2 534952 CC(=C)CCC(C)(C)C=C CC(=C)CCC(C)(C)C=C 0 SMIT07522 MOL005818 itcm_i_7619 7620 achyranthoside i CC8(C)CC[C@]7(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@H]2OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]4CC[C@]56C)[C@H]7C8 0 SMIT14167 cf_4359 TCMID_I_543 MOL012501 itcm_i_7620 7621 l-isoborneol 124-76-5 6321405 CHEMBL3560760 C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O CC1(C2CCC1(C(C2)O)C)C 0 SMIT15987 TCMID_I_11257 itcm_i_7621 7622 montanic acid 506-48-9 10470 CHEMBL2261064 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03208 TCMID_I_26228 MOL000659 itcm_i_7622 7623 methyl-n-butyl-uralsaponin a esters CCCCOC(=O)[C@H]7O[C@@H](O[C@H]5CC[C@@]1(C)[C@@H](CC[C@]4(C)[C@@H]1C(=O)/C=C\3[C@@H]2C[C@@](C)(C(=O)O)CC[C@]2(C)CC[C@@]34C)C5(C)C)[C@H](O[C@@H]6O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C7=O 0 SMIT16543 cf_2399 TCMID_I_14178 itcm_i_7623 7624 1-(4?hydroxy-3?methoxyphenyl)-7-phenyl-3-heptanone 78954-23-1 133145 CHEMBL4545194 COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O 2 SMIT18760 TCMID_I_25053 itcm_i_7624 7625 isospathulenol 14038848 CC1=C2CCC(C2C3C(C3(C)C)CC1)(C)O CC1=C2CCC(C2C3C(C3(C)C)CC1)(C)O 0 SMIT06225 TCMID_I_29167 MOL004279 itcm_i_7625 7626 gypnoside v_qt 68406-26-8 CC/C(C)=C/CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)C3CC[C@]4(C)C5CCC6C(C)(C)C(CC[C@]6(C)C5C[C@H](O)C34)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT07103 MOL005327 itcm_i_7626 7627 (2s)-flavanone 17002-31-2 439652 C1[C@H](OC2=CC=CC=C2C1=O)C3=CC=CC=C3 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 2 SMIT11306 MOL010244 itcm_i_7627 7628 (1s,5r,6r,7r)-3-allyl-6-(1,3-benzodioxol-5-yl)-1-methoxy-7-methyl-8-oxabicyclo[3.2.2]non-2-ene-4,9-dione 10618232 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 1 SMIT12936 MOL012138 itcm_i_7628 7629 tyrosine TCMID_I_33362 itcm_i_7629 7630 zinc01692449 616-25-1 12020 CHEMBL2269086 CCC(C=C)O CCC(C=C)O 0 SMIT04903 MOL002711 itcm_i_7630 7631 (6r)-6-[(1r)-1-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6-dihydropyran-2-one 14428176 CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT12381 MOL011496 itcm_i_7631 7632 4h-1-benzopyran-4-one, 3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy- 123442-25-1 5487254 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O 3 SMIT10437 MOL009281 itcm_i_7632 7633 m-coumaric acid 14755-02-3 637541 CHEMBL98521 C1=CC(=CC(=C1)O)/C=C/C(=O)O C1=CC(=CC(=C1)O)C=CC(=O)O 1 SMIT06450 TCMID_I_30817 MOL004549 itcm_i_7633 7634 12-o-2z,4e-octadienoyl-4-dexyphorbol-13-acetate SMIT19404 TCMID_I_31743 itcm_i_7634 7635 sinomontanine d CCN3C[C@]1(O)[C@H](O)C[C@H](O)[C@@]24C5C[C@@H]6[C@H](OC)C[C@](O)([C@@](O)(CC12)[C@@H]34)[C@@]5(O)[C@H]6OC 0 SMIT03181 TCMID_I_19940 MOL000626 itcm_i_7635 7636 isohomogenol 6379-72-2 637776 CHEMBL465829 C/C=C/C1=CC(=C(C=C1)OC)OC CC=CC1=CC(=C(C=C1)OC)OC 1 SMIT05580 MOL003521 itcm_i_7636 7637 gypenoside xxx_qt 81474-87-5 C/C(C)=C\CCC(CO)(OC2OC(COC1OCC(O)C(O)C1O)C(C=O)C(O)C2O)C3CCC4(C)C3CCC8C4(C)CCC7C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)CCC78CO 0 SMIT11041 MOL009962 itcm_i_7637 7638 houpulin a C=CCc4ccc(O)c(c3cc(CC=C)c(O)c(c2cc(CC=C)cc(c1ccc(O)c(CC=C)c1)c2O)c3)c4 4 cf_7164 itcm_i_7638 7639 (1s,4s,7r)-7-bicyclo[2.2.2]oct-2-enol 19245-72-8 138810 C1CC2C=CC1CC2O C1CC2C=CC1CC2O 0 SMIT10071 MOL008853 itcm_i_7639 7640 2-oxepanone,7-butyl 5579-78-2 62583 CHEMBL3185668 CCCCC1CCCCC(=O)O1 CCCCC1CCCCC(=O)O1 0 SMIT13932 MOL013254 itcm_i_7640 7641 (4ar,8ar)-3-isopropylidene-5,8a-dimethyl-1,2,4,4a,7,8-hexahydronaphthalene 6813-21-4 6432648 CC1=CCC[C@]2([C@H]1CC(=C(C)C)CC2)C CC1=CCCC2(C1CC(=C(C)C)CC2)C 0 SMIT03646 MOL001191 itcm_i_7641 7642 2-methoxy-5-(e)-propenyl-phenol-beta-vicianoside C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08523 TCMID_I_27782 MOL007000 itcm_i_7642 7643 undeca-1,4-diene 41683 CCCCCCC=CCC=C CCCCCCC=CCC=C 0 SMIT12627 MOL011775 itcm_i_7643 7644 glabrone 60008-02-8 5317652 CHEMBL600457 CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C 3 SMIT06753 TCMID_I_8500 MOL004912 itcm_i_7644 7645 (1s,3r,5s)-6,6-dimethyl-2-methylene-3-norpinanol 5947-36-4 102667 CHEMBL3109299 CC1(C2CC1C(=C)C(C2)O)C CC1(C2CC1C(=C)C(C2)O)C 0 SMIT05031 MOL002860 itcm_i_7645 7646 threo-austrobailignan-5 C1(=C(C=C2C(=C1)C=C([C@@H]([C@H]2C1=CC=C(C(=C1)OC)O)C)C)O)OC SMIT10425 MOL009265 itcm_i_7646 7647 [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 147331-98-4 9986606 CHEMBL452413 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT09177 MOL007810 itcm_i_7647 7648 isorhamnetin-5-o-glucoside 57331103 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 SMIT16077 TCMID_I_11657 itcm_i_7648 7649 isokarounidiol 10003399 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO CC1(C(CCC2(C1C=CC3=C2CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C 0 SMIT08670 TCMID_I_26237 MOL007185 itcm_i_7649 7650 amygdalinic acid 66427-92-7 6455326 C1=CC=C(C=C1)[C@H](C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC=C(C=C1)C(C(=O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O 1 SMIT03770 TCMID_I_26399 MOL001331 itcm_i_7650 7651 7beta-angeloyloxyoplopa-3(14)z,8(10)-dien-2-one CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11082 MOL010003 itcm_i_7651 7652 notopterol TCMID_I_15834 MOL011974 itcm_i_7652 7653 dan shen-spiroketallactone 127567 C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1 2 SMIT02153 TCMID_I_24475 itcm_i_7653 7654 morin-7-o-Β-d-glucoside 45269053 CHEMBL560178 C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT12906 MOL012105 itcm_i_7654 7655 ardisianoside g_qt 932018-33-2 [H][C@@]9(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC[C@]5(C)[C@]3([H])C[C@@](C)(O)CC[C@]3(CO)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)C[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)C[C@H]9O 0 SMIT11988 MOL011031 itcm_i_7655 7656 cucurbitoside c 11432415 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O 2 SMIT14813 TCMID_I_4331 itcm_i_7656 7657 7r,8r-8-hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene 21160893 CC(=C1CC[C@@]2(C/C(=C\C1)/CC[C@H]2O)C)C CC(=C1CCC2(CC(=CC1)CCC2O)C)C 0 SMIT05996 MOL004008 itcm_i_7657 7658 oleic acid TCMID_I_23306 MOL001308 itcm_i_7658 7659 gypenoside lxxvi 110261-99-9 [H][C@@]4(CC)CC[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]23C)[C@@]4(CO)CC[C@H](O)CC 0 SMIT11011 TCMID_I_9177 MOL009931 itcm_i_7659 7660 blestrin d 101634591 COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)OC4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)OC4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O 6 SMIT07494 cf_421 TCMID_I_2514 MOL005782 itcm_i_7660 7661 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane 60410-89-1 442377 C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O CC1CCCC2(C1(C(C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O 1 SMIT00991 TCMID_I_31205 MOL002300 itcm_i_7661 7662 19Α-hydroxy-3-oxo-olean-12-en-28-oic acid CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(=O)C(C)(C)[C@H]1CCC23C)C4C5O 0 SMIT12969 MOL012175 itcm_i_7662 7663 dha itcm_i_7663 7664 epi-alpha-selinene CO[C@@]1(C)/C=C\[C@@H]([C@H](C)CC(=O)/C=C(C)\C)C[C@H]1O 0 SMIT06031 TCMID_I_26561 MOL004047 itcm_i_7664 7665 isomultitlorenol SMIT02101 TCMID_I_24344 itcm_i_7665 7666 2-butyl-1-octanol 735273 19800 CHEMBL3183262 CCCCCCC(CCCC)CO CCCCCCC(CCCC)CO 0 SMIT03385 TCMID_I_36669 MOL000877 itcm_i_7666 7667 atractyloside a 126054-77-1 71307451 C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT14417 TCMID_I_1973 itcm_i_7667 7668 methyl ganoderate b 21632955 CHEMBL1087181 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12219 TCMID_I_27687 MOL011296 itcm_i_7668 7669 heracleifolinoside b CC(=O)[C@@H](O)C(C)(C)O[C@@H]7OC(COCCC5C(=O)CC6(C)/C3=C/C[C@@H]2C(C)(C)C(O[C@H]1OCC(O)C(O)C1O)CCC24CC34CCC56C)C(O)C(O)C7O 0 SMIT12844 MOL012030 itcm_i_7669 7670 1,3-dimethylbutylbenzene 19219-84-2 519646 CC(C)CC(C)C1=CC=CC=C1 CC(C)CC(C)C1=CC=CC=C1 1 SMIT10781 MOL009691 itcm_i_7670 7671 trans-8,10-diethyl lobelionol CCC(=O)C[C@H]1CCCC(C[C@@H](C)O)N1C 0 SMIT13010 MOL012222 itcm_i_7671 7672 menthone TCMID_I_13769 itcm_i_7672 7673 kaempferol-3-o-neohesperidoside 32602-81-6 5318761 CHEMBL442988 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O 3 SMIT01027 TCMID_I_12067 MOL012597 itcm_i_7673 7674 (3r)-5'-methoxyvestitol 5319496 CHEMBL1087025 COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC COC1=C(C=C(C(=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC 2 SMIT05088 cf_3290 TCMID_I_36769 MOL002939 itcm_i_7674 7675 naphthane 493-01-6 7044 CHEMBL1491920 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 0 SMIT04352 MOL002036 itcm_i_7675 7676 dehydromiltirone 116064-77-8 3082765 CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O 1 SMIT08551 TCMID_I_4949 MOL007038 itcm_i_7676 7677 atratoside,a CO[C@H]7C[C@@H](O[C@H]6[C@@H](C)O[C@H](O[C@H]5[C@@H](C)O[C@H](O[C@H]4C/C3=C/C[C@@H]2C(=O)C(C)(c1ccoc1C)CCC2[C@]3(C)C[C@H]4O)C[C@H]5OC)C[C@@H]6OC)O[C@H](C)[C@@H]7O 1 SMIT08418 TCMID_I_28719 MOL006878 itcm_i_7677 7678 buergerinin d 102153620 CO[C@@H]1C=C([C@@]2([C@H]1CC(=O)O2)CO)CO COC1C=C(C2(C1CC(=O)O2)CO)CO 0 SMIT14513 TCMID_I_2705 itcm_i_7678 7679 2-heptenicacid 5282709 CCCC/C=C/C(=O)O 0 SMIT15730 TCMID_I_9414 itcm_i_7679 7680 sesquicarene 20479-23-6 11074502 CC1=C[C@@H]2[C@@H]([C@@]2(C)CCC=C(C)C)CC1 CC1=CC2C(C2(C)CCC=C(C)C)CC1 0 cf_5437 TCMID_I_19771 itcm_i_7680 7681 3,5-dimethylquercetin C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08759 TCMID_I_30504 MOL007293 itcm_i_7681 7682 lysimachigenoside b_qt C/C=C(C)\C(=O)OC5C(O)C4(COC(C)=O)C(O)CC3(C)/C(=C\CC2C1(C)CCC(O)C(C)(C)[C@@H]1CCC23C)C4CC5(C)C 0 SMIT12730 MOL011888 itcm_i_7682 7683 isoponcimarin 59176-65-7 49767686 CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C 2 SMIT14084 TCMID_I_11608 MOL013436 itcm_i_7683 7684 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 95262-48-9 16118969 CHEMBL449365 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09730 MOL008438 itcm_i_7684 7685 pga(sup 1) 14152-28-4 5281912 CHEMBL1084644 CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O 0 SMIT09043 MOL007650 itcm_i_7685 7686 trans-communicacid methyl ester 5316024 C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)/C=C 0 SMIT14740 TCMID_I_3945 itcm_i_7686 7687 arachidic acid 506-30-9 10467 CHEMBL1173381 CCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT02566 TCMID_I_1598 itcm_i_7687 7688 javanicoside d CC/C(=C\C(=O)O[C@H]5C(=O)O[C@@H]3C[C@H]2[C@H](C)C(=O)/C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\[C@]2(C)C4[C@@H](O)[C@H](O)[C@@]6(C(=O)OC)OCC34C56)C(C)(C)O 0 SMIT16116 cf_5746 TCMID_I_11854 itcm_i_7688 7689 1,3-phytadiene CC[C@H](CCC[C@@H](CCC[C@H](C/C=C/C(C)=C)C)C)C 0 SMIT12616 MOL011759 itcm_i_7689 7690 isocitricacid 439238 C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O 0 SMIT16009 TCMID_I_11329 itcm_i_7690 7691 aids211310 17801-36-4 5271984 C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@H](CCC4)CN2C(=O)C1 C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1 0 SMIT08168 MOL006565 itcm_i_7691 7692 cissampareine 32728-54-4 254905 CHEMBL2063771 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC 4 SMIT04610 TCMID_I_3748 MOL002354 itcm_i_7692 7693 6-[(alpha-apiofuranosyl-(1-6)-o-beta-d-glucopyranosyl) oxyrubrofusarin] SMIT19096 TCMID_I_30620 itcm_i_7693 7694 l-folinic acid 68538-85-2 135398559 CHEMBL1908841 C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O 2 SMIT10810 MOL009722 itcm_i_7694 7695 physcione 521-61-9 10639 CHEMBL42624 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC 2 SMIT04562 TCMID_I_27380 MOL002289 itcm_i_7695 7696 methylhepthylketone 42802 CCCC(C)CCC(=O)C 0 SMIT01864 TCMID_I_23708 itcm_i_7696 7697 malonyl-ginsenoside rd_qt 88140-37-8 [H][C@@]7(O[C@@H]1[C@@H](O)C[C@@H](CO)O[C@@]1([H])O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])C[C@@H](O)[C@]5([H])[C@@](C)([C@](C)(CC/C=C(C)\C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3C)CC[C@@]45C)C6(C)C)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT12329 MOL011425 itcm_i_7697 7698 torachrysone,tetraglucoside CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT08102 TCMID_I_29984 MOL006494 itcm_i_7698 7699 mahuannin j C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10351 MOL009187 itcm_i_7699 7700 ()-cyclosativene 22469-52-9 16212927 CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@H]4[C@@]2([C@H]4C3)C)C CC(C)C1CCC2(C3C1C4C2(C4C3)C)C 0 SMIT04742 MOL002523 itcm_i_7700 7701 3'(s)-hydroxy-4'(r)-angeloyloxy-3',4'-dihydroxanthyletin C/C=C(C)\C(=O)O[C@@H]3c2cc1ccc(=O)oc1cc2OC(C)(C)[C@H]3O 2 cf_4487 itcm_i_7701 7702 9(z)-octadecen-1-ol 143-28-2 5284499 CHEMBL2105350 CCCCCCCC/C=C\CCCCCCCCO CCCCCCCCC=CCCCCCCCCO 0 SMIT16966 TCMID_I_15947 itcm_i_7702 7703 macrostemonoside vi SMIT02491 TCMID_I_24723 itcm_i_7703 7704 o-anisic acid 579-75-9 11370 CHEMBL192311 COC1=CC=CC=C1C(=O)O COC1=CC=CC=C1C(=O)O 1 SMIT12968 MOL012174 itcm_i_7704 7705 psammosilenin a CC(C)C[C@@H]7NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C7=O 3 cf_3355 TCMID_I_18000 itcm_i_7705 7706 pruvuloside b 100956042 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT17351 TCMID_I_17993 itcm_i_7706 7707 beta-caryophyllene 87-44-5 5281515 CHEMBL445740 C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT02500 TCMID_I_24363 MOL000036 itcm_i_7707 7708 bletlol c CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 1 SMIT07484 MOL005772 itcm_i_7708 7709 japonicin d 115538-77-7 14057345 CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O 1 SMIT16106 TCMID_I_11817 itcm_i_7709 7710 bletilol b 147235-17-4 101688453 CC(=O)O[C@H]1[C@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC CC(=O)OC1C(COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC 3 cf_423 TCMID_I_2516 itcm_i_7710 7711 microstegiol 143246-41-7 403772 CHEMBL3814422 CC1=C2CCCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C CC1=C2CCCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C 1 SMIT08615 TCMID_I_14838 MOL007118 itcm_i_7711 7712 dehydroaromadendrane 85048-01-7 21595261 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC=C2C CC1CCC2C1C3C(C3(C)C)CC=C2C 0 SMIT03644 MOL001188 itcm_i_7712 7713 disacoside b 942997-00-4 16215775 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 SMIT05177 MOL003034 itcm_i_7713 7714 platyconate a COc1cc(O)c6cc1[C@@H]3c2ccc(O)cc2OC[C@H]3c4cc(c(OC)c(O)c4O)C7Oc5cc(O)ccc5C[C@@H]67 4 SMIT07734 MOL006055 itcm_i_7714 7715 amylene 513-35-9 10553 CC=C(C)C CC=C(C)C 0 SMIT07444 MOL005724 itcm_i_7715 7716 6-ethylresorcinol 2896-60-8 17927 CHEMBL2332776 CCC1=C(C=C(C=C1)O)O CCC1=C(C=C(C=C1)O)O 1 SMIT09584 MOL008274 itcm_i_7716 7717 3,5-dimethoxyacetophenone 39151-19-4 95997 CHEMBL1549987 CC(=O)C1=CC(=CC(=C1)OC)OC CC(=O)C1=CC(=CC(=C1)OC)OC 1 SMIT08900 MOL007468 itcm_i_7717 7718 25(r)-1β-hydroxy-spirost-5-en-3α-yl o-β-d-glucopyranoside C[C@@H]1CC[C@@]7(OC1)OC6CC5C4C/C=C\3C[C@H](OC2OC(CO)C(O)C(O)C2O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6[C@@H]7C 0 cf_6945 itcm_i_7718 7719 4,5-dimethyloctane, threo 15869-96-2 6430929 CCC[C@@H](C)[C@H](C)CCC CCCC(C)C(C)CCC 0 SMIT11724 MOL010722 itcm_i_7719 7720 ilekudinol c 100976752 CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)CO)C)CO CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CCC(C5(C)C)O)CO)C)CO 0 SMIT08133 TCMID_I_10968 MOL006529 itcm_i_7720 7721 jubanine-a 60375-07-7 101316794 CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC 3 SMIT13668 MOL012953 itcm_i_7721 7722 faradiol alpha-epoxide 5270606 C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@@H]([C@]2(C[C@@H]6[C@]1(O6)C)C)O)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC6C1(O6)C)C)O)C)C)(C)C)O)C 0 SMIT12662 MOL011810 itcm_i_7722 7723 3β,11α,16β-trihydroxycycloartane-24-one-3-o-[β-d-glucopyranosyl(1->3)-β-d-glucopyranosyl(1->2)-β-d-glucopyranosyl]-16-o-α-l-arabinopyranoside CC(C)C(=O)CC[C@@H](C)C[C@H](C[C@@]7(C)[C@@H]5CC[C@H]4C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C)[C@H]3O)CC[C@@]46C[C@@]56[C@H](O)CC7(C)C)O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O 0 cf_5570 itcm_i_7723 7724 (2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 109194-60-7 11962143 CHEMBL1077078 COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O 1 SMIT08834 MOL007386 itcm_i_7724 7726 prunellin SMIT01962 TCMID_I_23971 itcm_i_7726 7727 2-ethyl-5-methylpyridine 18113-81-0 519519 CCC1=NC=C(C=C1)C CCC1=NC=C(C=C1)C 1 SMIT13175 MOL012422 itcm_i_7727 7728 4,7-dimethylbenzofuran 28715-26-6 33109 CC1=C2C=COC2=C(C=C1)C CC1=C2C=COC2=C(C=C1)C 2 SMIT10685 MOL009569 itcm_i_7728 7729 pentylfuran 3777-69-3 19602 CHEMBL3182720 CCCCCC1=CC=CO1 CCCCCC1=CC=CO1 1 SMIT03214 MOL000668 itcm_i_7729 7730 pectin 14982-50-4 441476 [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O C1(C(C(OC(C1O)O)C(=O)O)O)O 0 SMIT12514 TCMID_I_23127 MOL011643 itcm_i_7730 7731 isoarcapillin 85819-50-7 COc3cc(c2cc(=O)c1c(O)c(O)c(OC)cc1o2)c(OC)cc3O 3 SMIT09374 TCMID_I_11232 MOL008039 itcm_i_7731 7732 pentatriacont-17-ene 119179-78-1 97997 CCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCC 0 SMIT07231 MOL005479 itcm_i_7732 7733 rutaevin 33237-37-5 441805 CHEMBL402437 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C 1 SMIT06002 TCMID_I_24215 MOL004015 itcm_i_7733 7735 cinnamaldehyde TCMID_I_3693 MOL000991 itcm_i_7735 7736 datuarmeteline c CC[C@]12CC[C@H](/C(C)=C/CC[C@H](C)CO)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12365 MOL011480 itcm_i_7736 7737 3,3-dimethylcyclohexanol 767-12-4 79105 CC1(CCCC(C1)O)C CC1(CCCC(C1)O)C 0 SMIT03390 MOL000883 itcm_i_7737 7738 alpha-guaiene 654486 5317844 C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C CC1CCC(CC2=C1CCC2C)C(=C)C 0 SMIT02824 TCMID_I_25623 MOL000169 itcm_i_7738 7739 2-(pentadiyn-1,3)-5-(3,4-dihydroxybutyn-1)thiophene CC#CC#CC1=CC=C(C#C[C@H](CO)O)S1 1 SMIT13551 MOL012823 itcm_i_7739 7740 gibberellin a29 29774-53-6 14605548 C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O CC12CC(CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O 0 SMIT07033 MOL005248 itcm_i_7740 7741 (2s)-heptan-2-ol 6033-23-4 2724897 CCCCC[C@H](C)O CCCCCC(C)O 0 SMIT03411 MOL000912 itcm_i_7741 7742 gingerglycolipid)a 145937-22-0 10349562 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT07792 MOL006128 itcm_i_7742 7743 (3s,7s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,7-diol 21769896 [H][C@]1([C@H](C)CCCCC(C)C)CC[C@]4([H])[C@]1(C)CC[C@]3([H])[C@@]2(C)CC[C@H](O)/C=C2/C[C@H](O)[C@]34[H] 0 SMIT14015 MOL013358 itcm_i_7743 7744 prolithospermic acid O=C(O)/C=C/c2ccc(O)c3OC(c1ccc(O)c(O)c1)Cc23 2 SMIT08624 TCMID_I_26431 MOL007130 itcm_i_7744 7745 timosaponin a1 68422-00-4 71767755 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 0 SMIT02565 TCMID_I_32071 itcm_i_7745 7746 uralenol 139163-15-8 5315126 CHEMBL113833 CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O)C 3 SMIT06767 TCMID_I_22225 MOL004930 itcm_i_7746 7747 prangenin hydrate 31575-93-6 129710912 CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.O CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.O 3 SMIT14081 MOL013433 itcm_i_7747 7748 2-o-methyl-3―o-Β-d-glucopyranosyl platycogenate a O=C(/C=C/c1ccc(O)cc1)\C7=C(O)\[C@](O)(CC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)\C(O)=C([C@@H](/C5=C(O)/C4(O)C[C@@H]6OC(C/*=C(/C=C/c3ccc(O)cc3)\C(=C4/O)C5=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C7=O 2 SMIT07677 MOL005996 itcm_i_7748 7749 gypenoside lx_qt 105214-51-5 CC(C)(O)/C=C/CC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC6(C)C3C(O)CC5C4(C)CC(O)C(O)C(C)(C)C4CCC56C 0 SMIT10992 MOL009912 itcm_i_7749 7750 skullcapflavone ii 55084-08-7 124211 CHEMBL465561 COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O 3 SMIT05083 TCMID_I_19993 MOL002927 itcm_i_7750 7751 o-cymol 527-84-4 10703 CC1=CC=CC=C1C(C)C CC1=CC=CC=C1C(C)C 1 SMIT03253 MOL000712 itcm_i_7751 7752 gypenoside lxxi 109145-67-7 C=C(C)C(O)CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CCC(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C 0 SMIT11003 TCMID_I_9172 MOL009923 itcm_i_7752 7753 gardenoside 24512-62-7 24721095 COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT06454 TCMID_I_8230 MOL004554 itcm_i_7753 7754 (2r)-2-[[4-[[(6s)-2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutaric acid 135481887 C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O 2 SMIT05883 MOL003876 itcm_i_7754 7755 colchinine 64-86-8 44568343 CHEMBL482108 COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)OC COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)OC 2 SMIT13850 MOL013158 itcm_i_7755 7756 2,6,11-trimethyl dodecane 31297-82-2 11988260 CHEMBL1086418 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT11731 MOL010731 itcm_i_7756 7757 hexahydro-farnesyl-acetone 502-69-2 10408 CC(C)CCCC(C)CCCC(C)CCCC(=O)C CC(C)CCCC(C)CCCC(C)CCCC(=O)C 0 SMIT02457 TCMID_I_24145 itcm_i_7757 7758 3-epi-oleanolic acid-28-o-alpha-l-rhamno-pyranosyl-(1-b58666)-beta-d-glucopyranoside_qt CC(C)C/C1=C/C(=O)O[C@@]13OO[C@](C)(O)[C@@H]2CC[C@H](C)[C@@H]23 0 SMIT05799 MOL003779 itcm_i_7758 7759 Δ-cadinol 91-17-8 7044 CHEMBL1491920 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 0 SMIT05010 MOL002835|MOL004708 itcm_i_7759 7760 e,e-2,4-decadienal SMIT18378 TCMID_I_23507 itcm_i_7760 7761 (3r,6s)-3-[(5r,9r,10r,13s,14s,16s,17s)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-prop-1-en-2-yloxan-2-one C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11662 MOL010649 itcm_i_7761 7762 1,5-dihydroxyxanthone-6-o-Β-d-glucoside 5316845 C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT15140 TCMID_I_6183 itcm_i_7762 7763 adenine nucleoside itcm_i_7763 7764 ptl 110-62-3 8063 CHEMBL18602 CCCCC=O CCCCC=O 0 SMIT04633 MOL002379 itcm_i_7764 7765 [(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (e)-3-phenylprop-2-enoate 11978003 COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2)O 2 SMIT12982 MOL012188 itcm_i_7765 7766 mimengoside a 141896-30-2 101625627 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=C[C@@]89[C@]7(CC[C@@]1([C@H]8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC89C7(CCC1(C8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O 0 SMIT01514 TCMID_I_14858 itcm_i_7766 7767 calceolarioside b 105471-98-5 5273567 CHEMBL518414 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O 2 SMIT02808 TCMID_I_36405 MOL000142 itcm_i_7767 7768 polygalacin d 46173909 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07746 TCMID_I_17615 MOL006067 itcm_i_7768 7769 glypallichalcone 146763-58-8 5317768 COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)OC COC1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)O)OC 2 SMIT06684 TCMID_I_8849 MOL004835 itcm_i_7769 7770 3-o-benzoyl-13-o-dodecanoylingenol CCCCCCCCCCCC(=O)[OH+]C56C[C@@H](C)C23/C=C(C)\[C@H](OC(=O)c1ccccc1)[C@@]2(C)[C@H](O)[C+]4(O)=C3CC(/C=C4/CO)C5C6(C)C 1 SMIT04797 MOL002584 itcm_i_7770 7771 kaempferol-3-glucoside 480-10-4 5282102 CHEMBL233930 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT03845 MOL001415 itcm_i_7771 7772 09762_fluka 552-70-5 11096 CHEMBL2219893 CN1C2CCCC1CC(=O)C2 CN1C2CCCC1CC(=O)C2 0 SMIT10430 MOL009271 itcm_i_7772 7773 rel-2r-methoxy-4r-furanogermacra-1(10)e-en-6-one 11747425 C[C@@H]1C[C@H](/C=C(/CC2=C(C(=CO2)C)C(=O)C1)\C)OC 1 SMIT16501 TCMID_I_13929 itcm_i_7773 7774 methyl-2alpha-hydroxyursoate SMIT02088 TCMID_I_24320 itcm_i_7774 7775 wln: vho2r 104-62-1 7711 C1=CC=C(C=C1)CCOC=O C1=CC=C(C=C1)CCOC=O 1 SMIT11589 MOL010560 itcm_i_7775 7776 ganode-7,9-dien-ricacid y SMIT15460 TCMID_I_8148 itcm_i_7776 7777 cycloisolongifolene 28380-07-6 563197 CC1(CCCC23C14C2CC(C4)C3(C)C)C CC1(CCCC23C14C2CC(C4)C3(C)C)C 0 SMIT13507 TCMID_I_33325 MOL012776 itcm_i_7777 7778 5-[[(2s)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one 737-52-0 160544 CHEMBL1510267 CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C 3 SMIT07500 MOL005790 itcm_i_7778 7779 1,3e-tridecadiene-5,7,9,11-tetrayne C=C/C(C)=C/C#CC#CC#CC#CC 0 SMIT17979 cf_2840 TCMID_I_21588 itcm_i_7779 7780 clematichinenol CC3(C)/C=C\c1c(cc(O)c2oc(=O)ccc12)O3 2 SMIT14707 cf_5287 TCMID_I_3822 itcm_i_7780 7781 ilekudinoside g_qt CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]5(C)C2C/C=C\4C3[C@](C)(O)[C@]6(C)CC[C@@]3(CC[C@]45C)C(=O)O6 0 SMIT08144 MOL006540 itcm_i_7781 7782 senkyunolide m O=C1O/C(C2=C1[C@@H](O)[C@@H](C(CCC)=O)CC2)=C/CCC 0 SMIT12625 TCMID_I_19727 MOL011772 itcm_i_7782 7783 nigakihemiacetal a 30248-05-6 441803 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)O)(C)O)OC)O)C)C)OC 0 cf_3690 TCMID_I_15533 itcm_i_7783 7784 usaf hc-1 111-20-6 5192 CHEMBL1232164 C(CCCCC(=O)O)CCCC(=O)O C(CCCCC(=O)O)CCCC(=O)O 0 SMIT03746 MOL001302 itcm_i_7784 7785 (2r,3r,4r)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol 11208959 C1=CC(=C(C=C1[C@@H]2[C@@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O 2 SMIT05437 MOL003354 itcm_i_7785 7786 ginkgolid b 15291-77-7 6917929 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O 0 SMIT19212 TCMID_I_31035 MOL011059 itcm_i_7786 7787 melianotriol 25278-95-9 185586 C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@@H](C(C)(C)O)O)C CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C(C(C)(C)O)O)C)C)C)O)C 0 SMIT11651 TCMID_I_13664 MOL010636 itcm_i_7787 7788 [(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (e)-2-methylbut-2-enoate 495-83-0 12444363 CHEMBL2107120 C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C CC=C(C)C(=O)OC1CC2CCC(C1)N2C 0 SMIT04012 MOL001627 itcm_i_7788 7789 kanzonol l 131753032 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)CC=C(C)C)O)C 3 SMIT16178 TCMID_I_12147 itcm_i_7789 7790 p-hydroxycinnamic acid, ethyl ester 7362-39-2 676946 CHEMBL2074640 CCOC(=O)/C=C/C1=CC=C(C=C1)O CCOC(=O)C=CC1=CC=C(C=C1)O 1 SMIT13023 MOL012238 itcm_i_7790 7791 fucosterol 17605-67-3 5281328 CHEMBL519971 C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT10723 TCMID_I_7977 MOL009622 itcm_i_7791 7792 3,4-dihydroaucubin 82426-96-8 158094 C1COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O C1COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT09190 TCMID_I_28874 MOL007828 itcm_i_7792 7793 caprylic acid 124-07-2 379 CHEMBL324846 CCCCCCCC(=O)O CCCCCCCC(=O)O 0 SMIT02595 TCMID_I_3140 MOL000303 itcm_i_7793 7794 saroaspidin a 112663-69-1 3082648 CC1=C(C(=C(C(=C1O)C(=O)C(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O CC1=C(C(=C(C(=C1O)C(=O)C(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O 1 SMIT09220 TCMID_I_19367 MOL007863 itcm_i_7794 7795 dihydrofukinolide 41059-95-4 101306810 CC[C@H](C)C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C CCC(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C 0 SMIT14039 TCMID_I_5616 MOL013388 itcm_i_7795 7796 73088-51-4 32214-88-3 122543 CC1=CCC2C(CC2(C)C)C(=C)CCC1O CC1=CCC2C(CC2(C)C)C(=C)CCC1O 0 SMIT09616 MOL008308 itcm_i_7796 7797 kadsulignan b 122350-75-8 14352826 C[C@@H]1[C@@H]([C@H](C2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]1O3)OC)OC)OC)OC)OC)OC(=O)C)C CC1C(C(C2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C1O3)OC)OC)OC)OC)OC)OC(=O)C)C 1 SMIT10377 TCMID_I_11994 MOL009213 itcm_i_7797 7798 n-methyldendrobium 6325643 CC(C)C1[C@@H]2C3C4([C@@H](CCC4C1C(=O)O2)C[N+]3(C)C)C 0 cf_7133 TCMID_I_14281 itcm_i_7798 7799 anemosapongenin 24721119 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O 0 SMIT18596 TCMID_I_24362 itcm_i_7799 7800 diplopterol 1721-59-1 164874 CHEMBL2448591 C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C)C 0 SMIT04828 TCMID_I_35999 MOL002617 itcm_i_7800 7801 zinc02571348 21964-44-3 89560 CCCCCCC(C=C)O CCCCCCC(C=C)O 0 SMIT05517 MOL003453 itcm_i_7801 7802 safflomin-c 42607658 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)O)O 2 SMIT04924 MOL002734 itcm_i_7802 7803 quindoline 243-58-3 98912 CHEMBL224248 C1=CC=C2C(=C1)C=C3C(=N2)C4=CC=CC=C4N3 C1=CC=C2C(=C1)C=C3C(=N2)C4=CC=CC=C4N3 4 SMIT04122 MOL001756 itcm_i_7803 7804 neomangiferin 64809-67-2 6918448 C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O 3 SMIT06437 TCMID_I_28016 MOL004526 itcm_i_7804 7805 isobutyl decanoate 30673-38-2 121738 CCCCCCCCCC(=O)OCC(C)C CCCCCCCCCC(=O)OCC(C)C 0 SMIT11620 MOL010599 itcm_i_7805 7806 apimaysin 74158-04-6 194566 CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)C)O)O)O)O CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)C)O)O)O)O 3 SMIT14023 MOL013366 itcm_i_7806 7807 (1e,6e)-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione CO[C@@]1(C)/C=C\[C@@H]([C@H](C)CC(=O)/C=C(C)\C)C[C@H]1O 0 SMIT06192 MOL004236 itcm_i_7807 7808 acetate c-7 112-06-1 8159 CHEMBL2228455 CCCCCCCOC(=O)C CCCCCCCOC(=O)C 0 SMIT11708 MOL010702 itcm_i_7808 7809 lathosterol 80-99-9 65728 CHEMBL3138639 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 SMIT10771 MOL009679 itcm_i_7809 7810 arachic acid 506-30-9 10467 CHEMBL1173381 CCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT02702 TCMID_I_32880 MOL000012 itcm_i_7810 7811 (2r)-6-methylheptan-2-amine 70419-11-3 6989209 C[C@H](CCCC(C)C)N CC(C)CCCC(C)N 0 SMIT06607 MOL004747 itcm_i_7811 7812 (2r,3r)-aromadendrin 11449086 C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT14385 TCMID_I_1764 itcm_i_7812 7813 cardopatine 76308304 CHEMBL2252902 C1C[C@H]([C@@H]1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 C1CC(C1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 4 SMIT13566 MOL012838 itcm_i_7813 7814 (5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-17-[(1r,4s,5r)-4,5,6-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 106518-63-2 73177 C[C@H](CC[C@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12169 MOL011242 itcm_i_7814 7815 pachymicacid 29070-92-6 5484385 CHEMBL468034 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0 SMIT17071 TCMID_I_16485 itcm_i_7815 7816 lof 25245514 C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH+]=C(N)N)O C1=CC(=CC=C1C=CC(=O)NCCCC[NH+]=C(N)N)O 1 SMIT10446 MOL009294 itcm_i_7816 7817 (s)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone 23513-15-7 168115 CHEMBL549472 CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT04689 MOL002459 itcm_i_7817 7818 ganodermnonol C1C(=O)C([C@@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@@H](CC/C=C(\C)/CO)C)C)C)C)(C)C SMIT12177 TCMID_I_27702 MOL011250 itcm_i_7818 7819 sitosteryl acetate 915-05-9 5354503 CHEMBL2298951 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C 0 SMIT04304 MOL001973 itcm_i_7819 7820 lokundjoside 6869-51-8 441865 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O 0 SMIT05490 TCMID_I_12945 MOL003417 itcm_i_7820 7821 (3r)-7,2',3'-trihydroxy-4-methoxyisoflavan CO[C@@H]2c1ccc(O)cc1OCC2c3cccc(O)c3O 2 SMIT05099 MOL002950 itcm_i_7821 7822 neocimiside_qt CC5CC(=O)C[C@@]6(O)C(O)[C@]4(C)/C2=C/C[C@H]1C(C)(C)C(O)CCC13C[C@@]23C(O)CC4(C)[C@@H]56 0 SMIT12882 MOL012075 itcm_i_7822 7823 5-phenylthiazole 1826-13-7 595209 CHEMBL445228 C1=CC=C(C=C1)C2=CN=CS2 C1=CC=C(C=C1)C2=CN=CS2 2 SMIT01007 TCMID_I_17122 MOL013337 itcm_i_7823 7824 disinomenine 596-58-7 24829009 CHEMBL255668 CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5C[C@H]7[C@@H]8[C@@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC 2 SMIT13629 TCMID_I_6511 MOL012905 itcm_i_7824 7825 Α-citronellal 141-26-4 101628 CC(CCCC(=C)C)CC=O CC(CCCC(=C)C)CC=O 0 SMIT13942 MOL013264 itcm_i_7825 7826 cichoriin 531-58-8 442101 C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT09803 TCMID_I_3635 MOL008530 itcm_i_7826 7827 ecdysteron 5289-74-7 5459840 CHEMBL224128 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 0 SMIT09627 MOL008320 itcm_i_7827 7828 oroxylina 14655552 CHEMBL4171934 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 3 SMIT18725 TCMID_I_24904 itcm_i_7828 7829 senbusine a 82202-95-7 158048 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC 0 SMIT04651 TCMID_I_19687 MOL002402 itcm_i_7829 7830 gentianidine 110640 362908 CHEMBL2007415 CC1=CC2=C(C=N1)C(=O)OCC2 CC1=CC2=C(C=N1)C(=O)OCC2 1 SMIT03195 TCMID_I_8295 MOL000645 itcm_i_7830 7831 7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7r-(7alpha,7abeta,9alpha,14alpha))- 732-50-3 160543 C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O 1 SMIT08185 MOL006590 itcm_i_7831 7832 bicyclo[6. 1. 0]non-1-ene 2570/6/1 5367451 C1CC/C=C\2/CC2CC1 C1CCC=C2CC2CC1 0 SMIT10584 MOL009459 itcm_i_7832 7833 methyl 8-methyl-decanoate 5129-64-6 12772144 CCC(C)CCCCCCC(=O)OC CCC(C)CCCCCCC(=O)OC 0 SMIT11270 MOL010208 itcm_i_7833 7834 2-amino-4-methoxyphenol 20734-76-3 1419108 CHEMBL1622271 COC1=CC(=C(C=C1)O)N COC1=CC(=C(C=C1)O)N 1 SMIT05052 MOL002884 itcm_i_7834 7835 isosclerone 54712-38-8 13369486 CHEMBL3318321 C1CC(=O)C2=C([C@H]1O)C=CC=C2O C1CC(=O)C2=C(C1O)C=CC=C2O 1 SMIT11646 TCMID_I_32617 MOL010630 itcm_i_7835 7836 nevoli oil 134-20-3 8635 CHEMBL1493986 COC(=O)C1=CC=CC=C1N COC(=O)C1=CC=CC=C1N 1 SMIT05999 MOL004011 itcm_i_7836 7837 3Α-dihydrocadambine 162138 CHEMBL4467154 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 SMIT15059 TCMID_I_5549 itcm_i_7837 7838 3-carbomethoxy-3-hydroxy-glutaric acid 6061-96-7 515 CC(C(=O)O)C(CC(=O)O)(C(=O)O)O CC(C(=O)O)C(CC(=O)O)(C(=O)O)O 0 SMIT10148 MOL008948 itcm_i_7838 7839 isothalidezine 64924-28-3 56843407 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC 4 SMIT10014 MOL008791 itcm_i_7839 7840 methyl sterculate 3220-60-8 115261 CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC 0 SMIT10291 MOL009116 itcm_i_7840 7841 lan 79-63-0 246983 CHEMBL225111 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT04309 MOL001979 itcm_i_7841 7842 (5s,6s,7s,8r)-2-(2-phenylethyl)-6,7,8-tri-hydroxy-5,6,7,8-tetrahydro-5-[2-(2-phenyl-ethyl)chromonyl-6-oxy]chromone (ah14) 14283399 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H](C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O 5 SMIT19426 TCMID_I_31789 itcm_i_7842 7843 gypenoside lxxv 110261-98-8 86289140 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C 0 SMIT11010 TCMID_I_9176 MOL009930 itcm_i_7843 7844 2'-hydroxystemofoline 139031609 CC[C@@H](CC12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O CCC(CC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C)O 0 cf_696 TCMID_I_10730 itcm_i_7844 7845 ergosterol TCMID_I_7249 MOL000298 itcm_i_7845 7846 vina-ginsenoside r2_qt 156980-42-6 CC[C@@]23CC[C@H](C1(C)CCC([C@@](C)(C)O)O1)[C@@H]2C(O)CC5C3CC(O[C@H]4OC(COC(C)=O)C(O)C(O)C4O)[C@@H]6C(C)(C)C(O)CCC56C 0 SMIT13587 MOL012861 itcm_i_7846 7848 senkyunolide-c 91652-78-7 642374 CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1 CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1 1 SMIT04444 MOL002143 itcm_i_7848 7849 n-tridecanal 10486-19-8 25311 CHEMBL2228568 CCCCCCCCCCCCC=O CCCCCCCCCCCCC=O 0 SMIT18476 TCMID_I_23942 itcm_i_7849 7850 ginsenoside ii 101717751 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT15565 cf_4629 TCMID_I_8415 itcm_i_7850 7851 scabioside g SMIT19559 TCMID_I_19432 itcm_i_7851 7852 obakulactone 179651 CHEMBL517449 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C 1 SMIT02106 TCMID_I_24353 itcm_i_7852 7854 marmesin 13849-08-6 334704 CHEMBL442813 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 SMIT04279 TCMID_I_13564 MOL001944 itcm_i_7854 7855 (3r,5r)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 36062-07-4 11068834 CHEMBL1087517 COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O 2 SMIT04754 MOL002535 itcm_i_7855 7856 physcion 521-61-9 10639 CHEMBL42624 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC 2 SMIT03072 TCMID_I_17233 MOL000476 itcm_i_7856 7857 4-[(1r)-2,6,6-trimethyl-1-cyclohex-2-enyl]butan-2-one 31499-72-6 35821 CHEMBL4460864 CC1=CCCC(C1CCC(=O)C)(C)C CC1=CCCC(C1CCC(=O)C)(C)C 0 SMIT11812 MOL010829 itcm_i_7857 7858 dinethylsecologanoside 25488-59-9 384877 CHEMBL476709 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC 2 SMIT05261 MOL003128 itcm_i_7858 7859 harpagoside_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09053 MOL007662 itcm_i_7859 7860 gypenoside lviii_qt 105214-49-1 C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT10990 MOL009910 itcm_i_7860 7861 azedarachin c 157653-66-2 10348330 CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H](C[C@H]2OC(=O)C)O)C(=O)C[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)C)O)C CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(CC2OC(=O)C)O)C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C 1 cf_3659 TCMID_I_2055 itcm_i_7861 7862 makisterone b 20512-31-6 441830 C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)CO 0 SMIT13065 TCMID_I_13404 MOL012292 itcm_i_7862 7863 Γ-terpinen 7461 CHEMBL449693 CC1=CCC(=CC1)C(C)C 0 SMIT18781 TCMID_I_25130 itcm_i_7863 7864 phyllaemblicin b 307504-07-0 10417587 C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O 1 SMIT08365 MOL006803 itcm_i_7864 7865 amygdalin 29883-15-6 656516 CHEMBL461727 C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O 1 SMIT03761 TCMID_I_1102 MOL001320 itcm_i_7865 7866 2-[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid 10979933 C1=CC=C(C(=C1)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT08344 MOL006778 itcm_i_7866 7867 8-quinolyl octadecanoate 86137-76-0 301748 CCCCCCCCCCCCCCCCCC(=O)OC1=CC=CC2=C1N=CC=C2 CCCCCCCCCCCCCCCCCC(=O)OC1=CC=CC2=C1N=CC=C2 2 SMIT09641 MOL008334 itcm_i_7867 7868 (9z,11z,13e)-octadeca-9,11,13-trienoic acid 5322021 CCCC/C=C/C=C\C=C/CCCCCCCC(=O)O CCCCC=CC=CC=CCCCCCCCC(=O)O 0 SMIT13136 MOL012378 itcm_i_7868 7869 sulfanilsaeure 121-57-3 8479 CHEMBL1566888 C1=CC(=CC=C1N)S(=O)(=O)O C1=CC(=CC=C1N)S(=O)(=O)O 1 SMIT13979 MOL013313 itcm_i_7869 7870 5,10-pentadecadienoic acid, (z,z)- 64275-68-9 5362874 CCCC/C=C/CCC/C=C/CCCC(=O)O CCCCC=CCCCC=CCCCC(=O)O 0 SMIT12022 MOL011070 itcm_i_7870 7871 (z)-3-(4-hydroxy-3-methoxy-phenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide 80510-09-4 6440659 CHEMBL451720 COC1=C(C=CC(=C1)/C=C\C(=O)NCCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O 2 SMIT03077 MOL000483 itcm_i_7871 7872 anisylacetone 104-20-1 61007 CHEMBL3184371 CC(=O)CCC1=CC=C(C=C1)OC CC(=O)CCC1=CC=C(C=C1)OC 1 SMIT07303 TCMID_I_24390 MOL005561 itcm_i_7872 7873 hydroxybutyric acid- 591-81-1 10413 CHEMBL1342 C(CC(=O)O)CO C(CC(=O)O)CO 0 SMIT13926 MOL013247 itcm_i_7873 7874 zoba ern 90-15-3 7005 CHEMBL122617 C1=CC=C2C(=C1)C=CC=C2O C1=CC=C2C(=C1)C=CC=C2O 2 SMIT11154 MOL010083 itcm_i_7874 7875 malonylginsenosiderb2 14162969 CHEMBL4211786 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C 0 SMIT16416 TCMID_I_13434 itcm_i_7875 7876 3beta-o-acetyl-mangiferolic acid CC(=O)O/C=C/5CC[C@]14C[C@]13CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(C)/C(=O)O)CC[C@@]2(C)[C@@H]3CCC4[C@@]5(C)C 0 SMIT02859 TCMID_I_26092 MOL000212 itcm_i_7876 7877 schizotenuin 10347565 COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O 3 SMIT18577 TCMID_I_24293 itcm_i_7877 7878 papaverine hydrochloride 61-25-6 6084 itcm_i_7878 7879 9-octylheptadec-8-ene 24306-18-1 292287 CCCCCCCCC(=CCCCCCCC)CCCCCCCC CCCCCCCCC(=CCCCCCCC)CCCCCCCC 0 SMIT11283 MOL010221 itcm_i_7879 7880 loganin_qt 18524-94-2 87691 CHEMBL1081584 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT05265 MOL003133 itcm_i_7880 7881 egbe 111-76-2 8133 CHEMBL284588 CCCCOCCO CCCCOCCO 0 SMIT11106 MOL010031 itcm_i_7881 7882 ginsenoside rh6 131752646 CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(C/C=C/C(C)(C)OO)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C 0 SMIT13391 MOL012652 itcm_i_7882 7883 dan-shexinkum b 5320113 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C 2 SMIT08597 MOL007091 itcm_i_7883 7884 o-isoprenyl benzophenone 69247242 CC(=CCC1=CC=CC=C1C(=O)C2=CC=CC=C2)C 2 SMIT13104 MOL012341 itcm_i_7884 7885 ganoderic acid j 100440-26-4 20055991 CHEMBL1922172 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12129 MOL011198 itcm_i_7885 7886 neocrycasin a 9578378 C/[N+](=N\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/[O-] 0 SMIT18862 TCMID_I_25435 itcm_i_7886 7887 peguangxienin C/C(C)=C\C(=O)O[C@H]3[C@@H](O)c1c(ccc2ccc(=O)oc12)OC3(C)C 2 SMIT17119 cf_4490 TCMID_I_16760 itcm_i_7887 7888 7h-purin-3-ium-6-amine 7224-92-2 5231965 C1=NC2=C(N1)C(=NC=[NH+]2)N C1=NC2=C(N1)C(=NC=[NH+]2)N 2 SMIT09183 MOL007817 itcm_i_7888 7889 higeamine SMIT18537 TCMID_I_24156 itcm_i_7889 7890 ajugamarin g1 122587-83-1 14356996 CHEMBL2269698 CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)OC(=O)C(=CC)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 0 SMIT14210 cf_3401 TCMID_I_806 MOL007763 itcm_i_7890 7891 tomentolide a 44257541 C[C@@H]1[C@@H](OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1=O)(C)C)C5=CC=CC=C5)C CC1C(OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1=O)(C)C)C5=CC=CC=C5)C 3 SMIT07348 TCMID_I_21422 MOL005619 itcm_i_7891 7892 gancaonin h 126716-35-6 5481949 CHEMBL4088099 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)O)C 3 SMIT06825 TCMID_I_41038 MOL005001 itcm_i_7892 7894 4-hydroxy-2-methylacetophenone 875-59-2 70133 CHEMBL47807 CC1=C(C=CC(=C1)O)C(=O)C CC1=C(C=CC(=C1)O)C(=O)C 1 SMIT06848 TCMID_I_24785 MOL005025 itcm_i_7894 7895 paryriogenin g COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09356 MOL008018 itcm_i_7895 7896 tetrahydromagnolol 20601-85-8 5321851 CHEMBL32362 CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O 2 SMIT05944 TCMID_I_21058 MOL003945 itcm_i_7896 7897 2,29-dimethyltriacontane 14860623 CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C 0 SMIT08845 MOL007398 itcm_i_7897 7898 alloaromadedrene 489-39-4 11095734 CHEMBL2269083 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT00989 TCMID_I_928 MOL000066 itcm_i_7898 7899 gleditsioside n C=C[C@](C)(O)CC/C=C(C)/C(=O)OCC%12O[C@@H](OC(=O)C18CCC(C)(C)CC1/C7=C/CC5C(CC[C@H]6C(C)(C)[C@@H](O[C@@H]4O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]56C)C7(CC)CC8)[C@H](O[C@@H]%11O[C@@H](C)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]%10O)[C@@H](O)[C@H]%11O)[C@@H](OC(=O)/C(=C\CC[C@@](C)(O)C=C)CO)[C@@H]%12O 0 SMIT13868 TCMID_I_8540 MOL013181 itcm_i_7899 7900 1-o-vanillicacid-6-o-(3'',5''-dime thoxy-galloyl)-Β-d-glycoside 16203399 COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O 2 SMIT18153 TCMID_I_22317 itcm_i_7900 7901 ganoderenic acid g 120481-73-4 14193981 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 SMIT12107 TCMID_I_37148 MOL011176 itcm_i_7901 7902 butyl isobutyl phthalate 17851-53-5 28813 CHEMBL4071043 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 SMIT11151 TCMID_I_32940 MOL010080 itcm_i_7902 7903 myristoleicacid 5281119 CHEMBL456732 CCCC/C=C\CCCCCCCC(=O)O 0 SMIT16798 TCMID_I_15197 itcm_i_7903 7904 methyl hept-2-enoate 22104-69-4 316637 CCCCC=CC(=O)OC CCCCC=CC(=O)OC 0 SMIT13617 MOL012892 itcm_i_7904 7905 obamegine 479-37-8 441064 CHEMBL452895 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC 4 SMIT04847 TCMID_I_31732 MOL002639 itcm_i_7905 7906 4-(beta-d-glucosyloxy)benzoic acid 15397-25-8 440186 C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT12282 MOL011363 itcm_i_7906 7908 coptisine TCMID_I_4032 MOL001458 itcm_i_7908 7909 dimethyl 2-o-methyl-3-o-a-d-glucopyranosyl platycogenate a C=C1CC[C@H](C(C)C)/C2=C/C(C)(C)CC[C@@H]12 0 SMIT07707 MOL006026 itcm_i_7909 7910 ganolucidicacid b 98683-75-1 20055994 CHEMBL1922176 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O 0 SMIT15501 TCMID_I_8196 itcm_i_7910 7911 (24s)-belta-methyl cholest-8(14)-enol C1[C@@H](C[C@H]2[C@@](C1)([C@@H]1C(=C3[C@@](CC1)([C@@H](CC3)[C@@H](CC[C@@H](C(C)C)C)C)C)CC2)C)O SMIT18882 TCMID_I_25500 MOL005427 itcm_i_7911 7912 carotene TCMID_I_23745 itcm_i_7912 7913 triterpene glycoside 4 CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11934 TCMID_I_26124 MOL010975 itcm_i_7913 7914 1-[1-oxo-5(3,4-methylenedioxyphenyl)-2z,4 e-pentadienyl] pyrrolidine 643727 C1CCN(C1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3 1 SMIT17046 TCMID_I_16378 itcm_i_7914 7915 denudanolide b 10570361 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC 1 SMIT12924 MOL012124 itcm_i_7915 7916 beta-colubrine 509-36-4 251890 CHEMBL1994566 COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6 COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6 1 SMIT05502 TCMID_I_27849 MOL003431 itcm_i_7916 7917 1,4-dicaffeoylquinic acid 1182-34-9 12358846 C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT19168 TCMID_I_30905 itcm_i_7917 7918 phaseoloidin TCMID_I_17036 itcm_i_7918 7919 rosmarinic acid mono-me-ester SMIT02031 TCMID_I_24164 itcm_i_7919 7920 alpha-eudesmol 473-16-5 92762 CHEMBL3120654 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C CC1=CCCC2(C1CC(CC2)C(C)(C)O)C 0 SMIT06578 TCMID_I_25742 MOL004713 itcm_i_7920 7921 ppy 156-06-9 997 CHEMBL1162488 C1=CC=C(C=C1)CC(=O)C(=O)O C1=CC=C(C=C1)CC(=O)C(=O)O 1 SMIT12986 MOL012194 itcm_i_7921 7922 [(2s,4as,5r,6r,8as)-1,1,4a,6-tetramethyl-5'-oxo-spiro[decalin-5,2'-tetrahydrofuran]-2-yl] acetate 11771639 CHEMBL505801 C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CC[C@@H](C2(C)C)OC(=O)C)C 0 SMIT12763 MOL011926 itcm_i_7922 7923 methyl 2-chloropropenoate 80-63-7 6659 COC(=O)C(=C)Cl COC(=O)C(=C)Cl 0 SMIT16557 TCMID_I_14218 itcm_i_7923 7924 methyl (e)-icos-2-enoate 14389738 CCCCCCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCCCCCCC=CC(=O)OC 0 SMIT11471 MOL010420 itcm_i_7924 7925 Α-(methylenecyclopropyl) glycine 441452 C=C1C[C@@H]1[C@@H](C(=O)O)N 0 SMIT16606 TCMID_I_14351 itcm_i_7925 7926 pharbitin SMIT02027 TCMID_I_24150 itcm_i_7926 7927 glyarallin b 199331-53-8 15818599 CHEMBL4068000 CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)O)C 3 SMIT15642 TCMID_I_8794 itcm_i_7927 7928 bancroftinone itcm_i_7928 7929 baicalidine 83008-39-3 [H][C@@]35Cc1cc(OC)c(OC)cc1c4c(OC)c2OCOc2c(CCN3C)c45 2 SMIT10009 MOL008786 itcm_i_7929 7930 astragaloside v 71448939 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)C 0 cf_3132 TCMID_I_1940 itcm_i_7930 7931 dl-3n-butylphthalide 6066-49-5 61361 CHEMBL248594 CCCCC1C2=CC=CC=C2C(=O)O1 CCCCC1C2=CC=CC=C2C(=O)O1 1 SMIT04484 TCMID_I_23152 MOL002189 itcm_i_7931 7933 akebin g SMIT01830 TCMID_I_23618 itcm_i_7933 7934 2,6-diisobutyl-4-methylphenol 5315473 CC1=CC(=C(C(=C1)CC(C)C)O)CC(C)C 1 SMIT10093 MOL008880 itcm_i_7934 7935 inophyllolide 15223670 CHEMBL192847 CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C 3 SMIT15948 TCMID_I_11074 itcm_i_7935 7936 alboctalol 62394-00-7 85235974 C1C(C(C(C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O C1C(C(C(C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O 4 SMIT14222 TCMID_I_863 itcm_i_7936 7937 12Β-acetoxycimigenol-3-o-Β-d-xylopyranoside 44418831 CHEMBL374008 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)O 0 SMIT14117 TCMID_I_141 itcm_i_7937 7939 kudinoside a 102000287 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H](C6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT08117 TCMID_I_12295 MOL006512 itcm_i_7939 7940 119736-65-1 11014-02-1 189686 CHEMBL4162070 CN1CCC2=CC3=C(C=C2[C@H]1[C@@H]4C5=C([C@@H](O4)O)C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C=C2C1C4C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3 2 SMIT03312 MOL000788 itcm_i_7940 7941 2Α,3Α,19Α-trihydroxy-olean-12-en-28-oic acid CC6(C)CCC5(C(=O)O)CCC14CC13CCC2[C@](C)(C)C(O)C(O)CC2(C)[C@H]3C/C=C4/C5C6O 0 SMIT13303 MOL012559 itcm_i_7941 7942 2,3-di-o-galloyl-d-glucose 92238311 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@]([C@@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 SMIT15056 TCMID_I_5519 itcm_i_7942 7943 salvianolicacid c 115841-09-3 13991590 CHEMBL4077922 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O 4 SMIT17549 TCMID_I_19188 itcm_i_7943 7944 icosanal 2400-66-0 75458 CCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCC=O 0 SMIT11301 MOL010239 itcm_i_7944 7945 picrocrocinicacido-Β-d-glucopyrinoside 5320582 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=O)O 0 SMIT17217 TCMID_I_17317 itcm_i_7945 7946 heptatriacontane 7194-84-5 23598 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT13841 MOL013149 itcm_i_7946 7947 7-o-methylmorroniside 119943-46-3 74400181 CC1C2C(CC(O1)OC)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC CC1C2C(CC(O1)OC)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT07247 MOL005499 itcm_i_7947 7948 darendoside b_qt 94410-28-3 CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)c3ccc(OC)c(O)c3 1 SMIT05081 MOL002924 itcm_i_7948 7949 sedanoic-acid 6697-07-0 12367058 CCCCC(=O)C1CCCC=C1C(=O)O CCCCC(=O)C1CCCC=C1C(=O)O 0 SMIT04443 MOL002142 itcm_i_7949 7950 3-octyne 15232-76-5 84849 CCCCC#CCC CCCCC#CCC 0 SMIT11165 MOL010094 itcm_i_7950 7951 1-sulpho-3-indolylmethyl-glucosinolate O=S(=O)(O)O/N=C(Cc1cn(S(=O)(=O)O)c2ccccc12)/S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O 2 SMIT04186 MOL001832 itcm_i_7951 7952 ethyl ferulate 4046-02-0 736681 CHEMBL286796 CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT06213 MOL004265 itcm_i_7952 7953 kanzuiol 514-46-5 101257 C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT01703 TCMID_I_23317 itcm_i_7953 7954 2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene 91099236 CHEMBL4562825 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)C(=O)O)C=C)O 2 SMIT00724 TCMID_I_9892 MOL007919 itcm_i_7954 7955 2- methyl-5-(5 ' -hydroxy-1 ' ,5 ' -dimethyl-3 ' -hexenyl)phenol Cc1ccc([C@H](C)C/C=C/C(C)(C)C)cc1O 1 SMIT03535 MOL001057 itcm_i_7955 7956 glycerin itcm_i_7956 7957 beta-ala-cys-his-ileu-phe SMIT01978 TCMID_I_24015 itcm_i_7957 7958 (+) epipinoresinol 637584 CHEMBL487611 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT18701 TCMID_I_24808 itcm_i_7958 7959 cis-ligustilide 4431-01-0 5319022 CHEMBL481246 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 CCCC=C1C2=C(C=CCC2)C(=O)O1 0 SMIT04494 TCMID_I_40963 MOL002201 itcm_i_7959 7960 polyspirostanol po5 SMIT17284 TCMID_I_17665 itcm_i_7960 7962 emodin-8-o-beta-d-glucopyranoside 23313-21-5 99649 CHEMBL464360 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT01001 TCMID_I_30946 MOL007287 itcm_i_7962 7963 bifendate 73536-69-3 108213 CHEMBL105184 COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2 COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2 2 SMIT03000 MOL000387 itcm_i_7963 7964 difurocumenone 124772-33-4 C/C6=C/CC[C@@]4(C)C1C[C@](C)(/C3=C1/[C@@H](C)Cc2occ(C)c2C3)[C@@H]4C(=O)c5c(C)coc5C6 2 SMIT03396 MOL000893 itcm_i_7964 7965 butyrospermyl acetate C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT08247 MOL006673 itcm_i_7965 7966 (3r,6s)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene C/C3=C/2[C@H](O)C1([C@@H](C)C)CC[C@@](C)(O1)C2CC3 0 SMIT05990 MOL004000 itcm_i_7966 7967 syringin 118-34-3 5316860 CHEMBL250872 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO 1 cf_7187 TCMID_I_20553 itcm_i_7967 7968 henine 478-08-0 10163 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O 2 SMIT07829 MOL006170 itcm_i_7968 7969 esculentoside d2 C=CC/C3=C/[C@]4(OC)[C@H](C)[C@@H](c2ccc1OCOc1c2)C(C3=O)[C@H]4O 1 SMIT05829 MOL003812|MOL003813 itcm_i_7969 7970 questinol 35688-09-6 147621 COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O 2 SMIT13963 TCMID_I_18402 MOL013293 itcm_i_7970 7971 licobichalcone 11827914 COC1=C(C=CC(=C1O)O)[C@@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)O)C(=O)C4=CC=C(C=C4)O)C(=O)C5=CC=C(C=C5)O COC1=C(C=CC(=C1O)O)C2C(C(=CC3=CC(=C(C(=C23)OC)O)O)C(=O)C4=CC=C(C=C4)O)C(=O)C5=CC=C(C=C5)O 4 SMIT16280 TCMID_I_12759 itcm_i_7971 7972 kudos 52645-53-1 40326 CHEMBL1525 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C 2 SMIT10419 MOL009259 itcm_i_7972 7973 omphalin 5487184 CC1=CC(=C(C(=C1)C)N/C=C/2\C=CC(=O)C(=C2)O)C 1 SMIT18745 TCMID_I_24985 itcm_i_7973 7974 3,7,11,6-tetramethyl-(e,e,e)-hexadeca-2,6,10,14-tetraen-1-ol COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09876 MOL008614 itcm_i_7974 7975 pterosin c 3-o-glucoside 44201982 CHEMBL1892637 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O 1 SMIT07989 MOL006348 itcm_i_7975 7976 wallichinine 125292-97-9 5315280 CHEMBL609160 C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC CC(=CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC 1 SMIT02957 TCMID_I_22612 MOL000334 itcm_i_7976 7977 (2r,3r,4s,5s,6r)-2-[[(1s,4ar,5s,7as)-5-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol 11875891 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT13072 MOL012301 itcm_i_7977 7978 7-oxoroyleanone2 2751800 CHEMBL1813342 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O 0 SMIT08565 MOL007053 itcm_i_7978 7979 cynanoside,r1 CO[C@@H]7C[C@H](O[C@H]6[C@@H](C)O[C@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)C(C)(c1ccoc1C)CCC2[C@]3(C)CC4=O)C[C@H]5OC)C[C@@H]6OC)O[C@H](C)[C@@H]7O 1 SMIT08448 TCMID_I_28893 MOL006908 itcm_i_7979 7980 tetrahydroxynorbufostane 9867695 CC(CCCC(C)C1CCC2C1([C@H](CC3C2[C@@H](C[C@@H]4C3(CC[C@H](C4)O)C)O)O)C)CO 0 SMIT17913 TCMID_I_21122 itcm_i_7980 7981 4,5-dihydrofuranodiene-6-one C/C2=C/C[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT03630 MOL001166 itcm_i_7981 7982 enanthic acid 111-14-8 8094 CHEMBL320358 CCCCCCC(=O)O CCCCCCC(=O)O 0 SMIT02599 TCMID_I_6794 itcm_i_7982 7983 chenodeoxycholicacid 21252245 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C 0 SMIT14635 TCMID_I_3511 itcm_i_7983 7984 canophyllal 14440-40-5 12302400 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C 0 cf_7039 TCMID_I_27109 itcm_i_7984 7985 kalmanol 118997-92-5 101607756 C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4[C@H]2[C@@H]1CC4)(C)O)O)O)O)O CC1(C(CC2C1(C(CC3(CC(C4C3C(C2(C)O)CC4)(C)O)O)O)O)O)C 0 cf_4333 TCMID_I_12113 MOL005144 itcm_i_7985 7986 3-chloropropylsulfonyl chloride 1633-82-5 15410 C(CS(=O)(=O)Cl)CCl C(CS(=O)(=O)Cl)CCl 0 SMIT13604 MOL012878 itcm_i_7986 7987 chrysophanol-8-beta-d-glucoside 13241-28-6 442731 CHEMBL443804 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O 2 SMIT08087 TCMID_I_28145 MOL006477 itcm_i_7987 7988 5-o-desmethyl citromitin SMIT18465 TCMID_I_23915 itcm_i_7988 7989 panaginsene 73797127 CC1CCC2C13CCC(=C3CC2(C)C)C CC1CCC2C13CCC(=C3CC2(C)C)C 0 SMIT17090 TCMID_I_16572 itcm_i_7989 7990 1-[(1r,2r,3r,4r)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 81861-74-7 10454589 CHEMBL156339 C[C@@H]1[C@H]([C@H]([C@@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C 2 SMIT13883 MOL013196 itcm_i_7990 7991 licorice-saponin f3 CC(=O)O[C@@H]5CC[C@]4(C)C3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]5(C)C(=O)O 0 SMIT06733 MOL004888 itcm_i_7991 7992 esculetin TCMID_I_23080 MOL003837 itcm_i_7992 7993 1,4-dimethyl-cis-cyclohexane 11523 CC1CCC(CC1)C 0 SMIT15163 TCMID_I_6333 itcm_i_7993 7994 isonuezhenide 112693-22-8 101720829 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCC4=CC=C(C=C4)O)CO CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(OC(C(C3O)O)OCCC4=CC=C(C=C4)O)CO 1 SMIT06949 TCMID_I_11562 MOL005149 itcm_i_7994 7995 24-methylcholesta-5,7-dien-3belta-ol 193567 C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT18886 TCMID_I_25512 itcm_i_7995 7996 yadanzioside e_qt 95258-20-1 460522 CC1=C[C@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09412 MOL008084 itcm_i_7996 7997 11-oxomogroside Ⅱe CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11143 MOL010072 itcm_i_7997 7999 cynatroside,b CO[C@H]7C[C@H](O[C@H]6[C@H](C)O[C@H](O[C@@H]5[C@@H](C)O[C@H](O[C@@H]4C/C3=C/CC2C(=N)C(O)(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)C[C@H]5OC)C[C@H]6OC)O[C@H](C)[C@H]7O 1 SMIT08458 TCMID_I_29598 MOL006918 itcm_i_7999 8000 spirost-25 ( 27)-en-1β, 2β,3β, 4β, 5β, 6β, 7α-heptol C=C1CC[C@@]6(OC1)OC5CC4C3[C@H](O)[C@@H](O)[C@]2(O)[C@@H](O)C(O)[C@@H](O)[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C 0 cf_6943 itcm_i_8000 8001 dehydrotrametenolic acid TCMID_I_35862 itcm_i_8001 8003 1,7-dimethoxynaphthalene 5309-18-2 79197 COC1=CC2=C(C=CC=C2OC)C=C1 COC1=CC2=C(C=CC=C2OC)C=C1 2 SMIT04397 MOL002091 itcm_i_8003 8004 7-glucosylisokanin SMIT01909 TCMID_I_23839 itcm_i_8004 8005 apocynin 498-02-2 2214 CHEMBL346919 CC(=O)C1=CC(=C(C=C1)O)OC CC(=O)C1=CC(=C(C=C1)O)OC 1 SMIT04971 TCMID_I_30622 MOL002786 itcm_i_8005 8006 schisandrin 61281-38-7 155256 CHEMBL253908 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC 2 SMIT03081 TCMID_I_30448 MOL000487|MOL005604 itcm_i_8006 8007 ()-sativene 22469-52-9 16212927 CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@H]4[C@@]2([C@H]4C3)C)C CC(C)C1CCC2(C3C1C4C2(C4C3)C)C 0 SMIT05581 MOL003522 itcm_i_8007 8008 p-isopropyl benzoic acid SMIT18346 TCMID_I_23369 itcm_i_8008 8009 leoheteronone b 101774198 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C 0 SMIT16270 TCMID_I_12628 itcm_i_8009 8010 2',7-dihydroxy-3',4'-dimethoxyisoflavane 52250-35-8 602152 COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC 2 SMIT10838 MOL009752 itcm_i_8010 8011 torachrysone-8-o-Β-d-(6'-oxayl)-glucoside 5321979 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=O)O)O)O)O)OC 2 SMIT17958 TCMID_I_21438 itcm_i_8011 8012 caryophyllene 87-44-5 5281515 CHEMBL445740 C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT02585 TCMID_I_23719 itcm_i_8012 8013 atractylenolide 3086007 CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C 0 SMIT02557 TCMID_I_24279 itcm_i_8013 8014 2-isopropylnaphthalene 2027-17-0 16238 CC(C)C1=CC2=CC=CC=C2C=C1 CC(C)C1=CC2=CC=CC=C2C=C1 2 SMIT09993 MOL008768 itcm_i_8014 8015 gitoxigenin 545-26-6 348482 CHEMBL464658 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)O 0 SMIT09814 TCMID_I_8459 MOL008542 itcm_i_8015 8016 morroniside_qt 25406-64-8 11228693 CHEMBL1209803 C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT04059 MOL001683 itcm_i_8016 8017 4-o-galloyl quinicacid 475263 CHEMBL39744 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O 1 SMIT15448 TCMID_I_8116 itcm_i_8017 8018 chrysanthediol a O[C@@H]1C([C@H](O)C[C@H](C(C)=C)CC/C(C)=C\C1)=C 0 SMIT12666 MOL011815 itcm_i_8018 8020 (z, e, e)-1,3,5,11-tridecatetraene-7,9-diyne 150169 CC=CC#CC#CC=CC=CC=C 0 SMIT17988 TCMID_I_21599 itcm_i_8020 8022 2Α,3Β,13Β-trihydroxyurs-11-en-28-oic acid CC5CCC4(C(=O)O)CCC3(C)C2(C)CC[C@@H]1C(C)(C)C(O)C(O)CC1(C)[C@H]2/C=C\C3(O)C4[C@]5(C)O 0 SMIT13305 MOL012561 itcm_i_8022 8023 (e)-henicos-10-ene 6703-78-2 292290 CCCCCCCCCCC(=CCCCCCCCCC)C1=CC=CC=C1 CCCCCCCCCCC(=CCCCCCCCCC)C1=CC=CC=C1 1 SMIT04168 MOL001813 itcm_i_8023 8024 lupinidine 90-39-1 644020 CHEMBL1908847 C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4 C1CCN2CC3CC(C2C1)CN4C3CCCC4 0 SMIT03093 MOL000506 itcm_i_8024 8025 qt_precarthamin CC(/C=C/c1ccc(O)cc1)c2c(O)cc(O)c(CCO)c2O 2 SMIT04911 MOL002720 itcm_i_8025 8026 propionicacid 29102 1032 CHEMBL14021 CCC(=O)O CCC(=O)O 0 SMIT17327 TCMID_I_17917 itcm_i_8026 8027 thymoquinol 2217-60-9 95779 CHEMBL4204349 CC1=CC(=C(C=C1O)C(C)C)O CC1=CC(=C(C=C1O)C(C)C)O 1 SMIT10139 MOL008936 itcm_i_8027 8028 (+)-cyperadione 85806500 CC1CCC2CC(=O)C1(C2(C)C)CCC(=O)C 0 SMIT14875 TCMID_I_4574 itcm_i_8028 8029 cis-Β-elemenone C=C[C@@]1(C)CC(=C)/C(=C(C)\C)CC1(C)C(=C)C 0 SMIT03648 MOL001194 itcm_i_8029 8030 ldp 51-61-6 681 CHEMBL59 C1=CC(=C(C=C1CCN)O)O C1=CC(=C(C=C1CCN)O)O 1 SMIT07198 MOL005442 itcm_i_8030 8031 germacrone-13-al 14633002 C/C/1=C\C/C(=C(/C)\C=O)/C(=O)C/C(=C/CC1)/C CC1=CCC(=C(C)C=O)C(=O)CC(=CCC1)C 0 SMIT03458 MOL000972|MOL004271 itcm_i_8031 8032 6-hydroxykaempferol 4324-55-4 5281638 CHEMBL455504 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O 3 SMIT04904 MOL002712 itcm_i_8032 8033 brevicornin 173792-49-9 15291301 CHEMBL562255 CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC 3 SMIT06328 MOL004402 itcm_i_8033 8034 isovitexin 61838-34-4 162350 CHEMBL465360 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O 3 cf_6446 TCMID_I_11770 MOL011111 itcm_i_8034 8035 d-isocorynoline CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09888 MOL008637 itcm_i_8035 8036 isosarmentosine 77386-72-2 N#C[C@H](CO)C2CO[C@H]1OC(CO)[C@@H](O)[C@@H](O)[C@H]1O2 0 SMIT04380 MOL002070 itcm_i_8036 8037 vanirom 121-32-4 8467 CHEMBL508676 CCOC1=C(C=CC(=C1)C=O)O CCOC1=C(C=CC(=C1)C=O)O 1 SMIT07294 MOL005550 itcm_i_8037 8038 methyl (e)-2-[(2s,3r,12bs)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate 18904-54-6 3037997 CHEMBL4216525 CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC 2 SMIT09764 MOL008478 itcm_i_8038 8040 timobiose 5321399 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 0 SMIT01646 TCMID_I_21377 itcm_i_8040 8041 nardol 6090-27-3 101286216 CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@@]([C@@H]2C1)(C)O CC(C)C1CCC(=C)C2CCC(C2C1)(C)O 0 SMIT10482 cf_2476 TCMID_I_15264 MOL009337 itcm_i_8041 8042 n-isobutyl-(2 e,4 e)-octadienamide 6479668 CCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT15997 TCMID_I_11280 itcm_i_8042 8043 catechu-tannic acid SMIT02425 TCMID_I_25126 itcm_i_8043 8044 isostrictinin 87392-62-9 13917513 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O 3 SMIT10289 TCMID_I_27475 MOL009112 itcm_i_8044 8045 2-methyltridec-1-ene 18094-01-4 140334 CCCCCCCCCCCC(=C)C CCCCCCCCCCCC(=C)C 0 SMIT07787 MOL006119 itcm_i_8045 8046 xanthomicrol 16545-23-6 73207 CHEMBL476121 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC 3 SMIT05815 TCMID_I_22752 MOL003796 itcm_i_8046 8047 sennoside d 37271-17-3 46173830 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO 4 SMIT04565 TCMID_I_19737 MOL002292 itcm_i_8047 8048 polyspirostanol po2 190860 CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1 0 SMIT17282 TCMID_I_17663 itcm_i_8048 8049 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylate 10372074 CHEMBL500352 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT08138 MOL006534 itcm_i_8049 8050 3, 11-dioxo-19alpha-hydrooxyurs-12-en 28-oic acid SMIT18754 TCMID_I_25028 itcm_i_8050 8051 demissine_qt 6077-69-6 119223 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C 0 SMIT05460 MOL003380 itcm_i_8051 8052 e-cinnamamide C=CC(C)(O)CC/C=C(C)/C(=O)OCC%13O[C@@H](OC(=O)[C@]18CC[C@](C)(C)C[C@H]1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)[C@@H](O)[C@@H](O)C4O)[C@@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)C(O[C@@H]%12OC%11OC9[C@@H](OC[C@@H](O)[C@H]9O[C@@H]%10OC[C@@H](O)[C@@H](O)C%10O)O[C@@H]%11[C@H](O)C%12O)[C@H](O)[C@@H]%13O.NC(=O)/C=C/c1ccccc1 1 cf_6433 itcm_i_8052 8053 betaine TCMID_I_23051 MOL002346 itcm_i_8053 8054 ganoderiol g 114567-48-5 15602268 CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C 0 SMIT12164 MOL011236 itcm_i_8054 8055 taraxanthin 28368-08-3 5281244 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)(C)C)O 0 SMIT00300 TCMID_I_25166 MOL010025 itcm_i_8055 8056 methyl pentosan SMIT02415 TCMID_I_25103 itcm_i_8056 8057 2-methyl-5-propylfuran 1456-16-2 5191689 CCCC1=CC=C(O1)C CCCC1=CC=C(O1)C 1 SMIT13859 MOL013169 itcm_i_8057 8058 hptaphylline SMIT19226 TCMID_I_31081 itcm_i_8058 8059 (3z,6s,7r)-3-butylidene-6-butyryl-7-hydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 114569-34-5 11265913 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)C(=O)CCC)O)C(=O)O1 0 SMIT04404 MOL002100 itcm_i_8059 8060 mgso4 itcm_i_8060 8061 arachidoside 597207 COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O 2 SMIT05998 TCMID_I_1600 MOL004010 itcm_i_8061 8062 2,6-dimethyl-3,7-octadiene-2,6-diol 51276-34-7 5352451 CC(C)(/C=C/CC(C)(C=C)O)O CC(C)(C=CCC(C)(C=C)O)O 0 SMIT04077 MOL001706 itcm_i_8062 8063 trichilinin b 14164414 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H]([C@]5([C@H](CC=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)OC(=O)C)C)C)OC(=O)C CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(C5(C(CC=C5C4(C3O)C)C6=COC=C6)C)OC(=O)C)C)C)OC(=O)C 1 SMIT11660 MOL010647 itcm_i_8063 8065 24-methylenelanost-8-enol 489917 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT00898 TCMID_I_14380 MOL009621 itcm_i_8065 8066 wilforidine 98618-76-9 16086522 CHEMBL1950977 CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C 1 SMIT18215 TCMID_I_22665 itcm_i_8066 8067 (threo)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl) COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09602 MOL008294 itcm_i_8067 8068 bidensyneoside c 356517-51-6 10936789 C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](C#CC#C/C=C/CO)O C(COC1C(C(C(C(O1)CO)O)O)O)C(C#CC#CC=CCO)O 0 SMIT14469 TCMID_I_2362 itcm_i_8068 8069 byak-angelicol 26091-79-2 3055167 CHEMBL1934196 CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C 3 SMIT19117 TCMID_I_30701 itcm_i_8069 8070 2,3-didehydro-2',7-dihydroxy-4'-methoxy-3-(2',7-dihydroxy-4'-methoxyisoflavan-5'-yl)flavone COc6ccc(c2oc1cc(O)ccc1c(=O)c2c5cc(C4COc3cc(O)ccc3C4)c(O)cc5OC)c(O)c6 5 SMIT05095 MOL002946 itcm_i_8070 8071 skimmin (8ci) 93-39-0 99693 CHEMBL526377 C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT13781 MOL013083 itcm_i_8071 8072 pterosin b glucoside 29774-74-1 134279 CHEMBL4089910 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C 1 SMIT08809 MOL007359 itcm_i_8072 8074 indoxyl 480-93-3 50591 C1=CC=C2C(=C1)C(=CN2)O C1=CC=C2C(=C1)C(=CN2)O 2 SMIT04181 TCMID_I_24501 MOL001827 itcm_i_8074 8075 dianthin f 101353107 CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4 2 SMIT15021 TCMID_I_5369 itcm_i_8075 8076 [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 134859-96-4 10228095 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O 3 SMIT12559 MOL011688 itcm_i_8076 8077 3-phenglundecane SMIT19420 TCMID_I_31780 itcm_i_8077 8078 stephaflavone a 12087758 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)C4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC)O 6 SMIT17786 cf_2240 TCMID_I_20298 itcm_i_8078 8079 8-prenylwighteone 51225-28-6 480783 CHEMBL494252 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C 3 SMIT03047 MOL000445 itcm_i_8079 8080 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-chromone 1486-66-4 5489501 CHEMBL2043331 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O 3 SMIT06944 MOL005143 itcm_i_8080 8081 isomaistemonine 263870-90-2 101546109 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@]45C(=C(C(=O)O5)C)OC)C CC1CC(OC1=O)C2CCC34N2CCCCC3=C(C(=O)C45C(=C(C(=O)O5)C)OC)C 0 SMIT10529 MOL009392 itcm_i_8081 8082 poncirin 14941-08-3 442456 CHEMBL451050 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O 2 SMIT13952 TCMID_I_17691 MOL013276 itcm_i_8082 8083 nepitrin 569-90-4 120742 CHEMBL517682 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT13722 TCMID_I_28572 MOL013016 itcm_i_8083 8084 hexyl methacrylate 142-09-6 8872 CHEMBL1422108 CCCCCCOC(=O)C(=C)C CCCCCCOC(=O)C(=C)C 0 SMIT09951 MOL008714 itcm_i_8084 8085 gancaonin q 134958-52-4 480802 CHEMBL4061417 CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C 3 SMIT06715 MOL004868 itcm_i_8085 8086 saikosaponin b1_qt 58558-08-0 9875547 CHEMBL3613729 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O 0 SMIT06565 MOL004694 itcm_i_8086 8087 lupetazine 106-58-1 7818 CHEMBL3560545 CN1CCN(CC1)C CN1CCN(CC1)C 0 SMIT13918 MOL013239 itcm_i_8087 8088 trilinolein 537-40-6 5322095 CHEMBL3343985 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC 0 SMIT12342 TCMID_I_32137 MOL011443|MOL013045 itcm_i_8088 8089 5-o-demethylthalistyline 67624-63-9 181902 CN1CCC2=C(C3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC 4 SMIT10010 MOL008787 itcm_i_8089 8090 epieuphoscopin b 126372-45-0 CC(=O)OC3CC(=O)C(C)(C)/C=C\C(C)C(OC(C)=O)C2(OC(C)=O)CC(C)C(OC(=O)c1ccccc1)C2/C=C3/C 1 SMIT14040 TCMID_I_26670 MOL013389 itcm_i_8090 8091 lucidenicacid l SMIT16356 TCMID_I_13030 itcm_i_8091 8092 3'-hydroxygenkwanin 20243-59-8 5318214 CHEMBL183745 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 SMIT02063 TCMID_I_24262 itcm_i_8092 8093 2-isopropenyl-5-methylhex-4-enal 6544-40-7 110898 CC(=CCC(C=O)C(=C)C)C CC(=CCC(C=O)C(=C)C)C 0 SMIT05218 TCMID_I_34777 MOL003084 itcm_i_8093 8094 eupaformonin 55520-20-2 11953933 C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C CC1=CCC(C(=CC2C(C(C1)O)C(=C)C(=O)O2)C)OC(=O)C 0 SMIT03158 TCMID_I_7557 MOL000600 itcm_i_8094 8095 galactosacetic acid [H][C@@]26C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])Cc5c4CN3C[C@H](C)CC[C@@]3([H])[C@H](C)c4ccc56 1 SMIT11265 MOL010202 itcm_i_8095 8096 coniferyl aldegyde 5280536 CHEMBL242529 COC1=C(C=CC(=C1)/C=C/C=O)O 1 SMIT19143 TCMID_I_30806 itcm_i_8096 8097 3,4',5,7-tetrahydroxyflavone-3-l-rhamnoside 44258917 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=CC3=C2C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O 3 SMIT19496 TCMID_I_32032 itcm_i_8097 8098 trans-4-methoxycinnamyl alcohol 17581-85-0 5314180 CHEMBL4170861 COC1=CC=C(C=C1)/C=C/CO COC1=CC=C(C=C1)C=CCO 1 SMIT19339 TCMID_I_31532 itcm_i_8098 8100 demethylbatatasin iv 113276-63-4 442699 CHEMBL474628 C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O 2 SMIT10864 MOL009780 itcm_i_8100 8101 beta-santalal 101449606 C/C(=C/CCC1(C2CCC(C2)C1=C)C)/C=O CC(=CCCC1(C2CCC(C2)C1=C)C)C=O 0 SMIT18422 TCMID_I_23722 itcm_i_8101 8102 2-monoolein 3443-84-3 5319879 CHEMBL3182200 CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO 0 SMIT09449 TCMID_I_39283 MOL008121 itcm_i_8102 8103 49070_fluka 489-41-8 12304985 CHEMBL2171207 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O CC1CCC2C1C3C(C3(C)C)CCC2(C)O 0 SMIT03825 MOL001390 itcm_i_8103 8104 polygosides e_qt C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11460 MOL010408 itcm_i_8104 8105 16α-methoxyl-3β-[(o-α-l-rhamnopyranosyl-(1->2)-o-[α-l-rhamnopyranosyl-(1->4)]-β-d-glucopyranosyl)oxy]pregn-5-en-20-one CO[C@@H]7C[C@H]6[C@@H]5C/C=C\4C[C@@H](O[C@@H]2OC[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H]7C(C)=O 0 cf_4210 itcm_i_8105 8106 (1s,4r,4ar,8ar)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1h-naphthalen-4a-ol 21284-22-0 O[C@]12CC/C(=C\[C@H]2[C@@H](CC[C@H]1C)C(C)C)C 0 SMIT11191 MOL010120 itcm_i_8106 8107 tuberostemonol CC[C@H]3[C@@H]1OC(=O)[C@@H](C)[C@@H]1/C5=C\2N(CCCC[C@@]23O)[C@H]([C@@H]4C[C@H](C)C(=O)O4)C5 0 SMIT18102 cf_680 TCMID_I_22072 itcm_i_8107 8108 3,5-di-t-butyl-4-hydroxybenzaldehyde 1620-98-0 73219 CHEMBL225623 CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O 1 SMIT07239 MOL005488 itcm_i_8108 8109 (-)-beta-phellandrene 6153-17-9 443161 CC(C)[C@H]1CCC(=C)C=C1 CC(C)C1CCC(=C)C=C1 0 SMIT02897 MOL000257 itcm_i_8109 8110 torachrysone-8-o-beta-d-glucoside 64032-49-1 14345578 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC 2 SMIT13965 TCMID_I_28288 MOL013295 itcm_i_8110 8111 viscumneosidev 119016-92-1 195288 COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O 2 SMIT02983 MOL000369 itcm_i_8111 8112 cis-2,6-dimethyl-2,6-octadiene 2492-22-0 5352478 C/C=C(/C)\CCC=C(C)C CC=C(C)CCC=C(C)C 0 SMIT07530 MOL005826 itcm_i_8112 8113 Α-curcumene 442360 CHEMBL469717 CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C 1 SMIT14834 TCMID_I_4389 itcm_i_8113 8114 methyl linolenate 301-00-8 5319706 CHEMBL1172198 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC CCC=CCC=CCC=CCCCCCCCC(=O)OC 0 SMIT02510 TCMID_I_14547 itcm_i_8114 8115 氨基酿 SMIT18792 TCMID_I_25175 itcm_i_8115 8116 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone 3681-96-7 21721991 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)O)O 3 SMIT05688 MOL003649 itcm_i_8116 8117 desmodilactone 60010-74-4 191545 C[C@H]1[C@H](OC(=O)[C@@H]1NC(=O)C)C CC1C(OC(=O)C1NC(=O)C)C 0 cf_7197 TCMID_I_5265 itcm_i_8117 8118 α-santalal C/C(C=O)=C\CC[C@]3(C)[C@@H]1C[C@H]2[C@@H](C1)[C@]23C 0 cf_5188 TCMID_I_19285 itcm_i_8118 8119 andrographidine a 113963-37-4 13963762 COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC4C(C(C(C(O4)CO)O)O)O)OC 2 SMIT09537 TCMID_I_1151 MOL008220 itcm_i_8119 8120 bowdichione 53774-75-7 5281705 CHEMBL1087008 COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O 2 SMIT05120 TCMID_I_2574 MOL002973 itcm_i_8120 8121 5-ethoxy-2-hydroxy-3-[(10z)-pentadec-10-en-1-yl][1,4]benzoquinone CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11961 TCMID_I_26151 MOL011002 itcm_i_8121 8122 1,3-bis[(2r)-1-methylpyrrolidin-2-yl]acetone 454-14-8 1201543 CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C CN1CCCC1CC(=O)CC2CCCN2C 0 SMIT07170 MOL005407 itcm_i_8122 8123 oleoside dimethyl ester_qt 30164-95-5 O=C2[C@H]1CCCC[C@H]1C[C@@H]3CCCCN23 0 SMIT06970 MOL005173 itcm_i_8123 8124 isorhamnetin-3-o-galactoside 6743-92-6 86328677 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT11322 MOL010262 itcm_i_8124 8125 isofraxidin TCMID_I_11425 MOL011745 itcm_i_8125 8126 anthraglycoside a CC(C)[C@@H]4CC[C@]3(C)[C@H](C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]23C)[C@@]4(C)CCC(=O)O 0 SMIT08078 TCMID_I_1362 MOL006468 itcm_i_8126 8127 pallasone 56495-82-0 5318483 CHEMBL461167 CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC 0 SMIT07823 MOL006164 itcm_i_8127 8128 2-(beta-d-glucopyranosyloxy)-8-hydroxy-1-methoxy-3-methyl-9,10-anthraquinone 120163-18-0 442761 CHEMBL517625 CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O 2 SMIT18929 TCMID_I_25678 itcm_i_8128 8129 adi 26140-55-6 46906074 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O 0 SMIT13801 MOL013104 itcm_i_8129 8130 uregit 58-54-8 3278 CHEMBL456 CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl 1 SMIT08786 MOL007327 itcm_i_8130 8131 phorbol diester 37783 CHEMBL27768 CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C 0 SMIT02299 TCMID_I_24809 itcm_i_8131 8132 ardisianoside i 932018-35-4 16109777 CHEMBL412631 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@]89[C@@H]1C[C@@](CC[C@@]1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)C(=O)O9)(C)CO)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)CO)C(=O)O9)O)C)C)C)CO)O)O)O)O)O 0 SMIT11991 TCMID_I_26133 MOL011034 itcm_i_8132 8133 curculigosaponin m_qt CC[C@]12CC/C([C@@H](C)C[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O)=C1/C[C@H](O)C4C2CCC3[C@](C)(C)C(=O)CC[C@@]34C 0 SMIT06125 MOL004161 itcm_i_8133 8134 methyl 6-o-digalloyl-Β-d-glucopyranoside i 5319584 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O 2 SMIT16585 TCMID_I_14287 itcm_i_8134 8135 glaucogenin,c,3-o-beta-d-thevetopyranoside CO[C@@H]6[C@@H](O)[C@H](C)*[C@H](O[C@H]5CC[C@@]2(C)/C(=C\CCC1C(=O)OC3CO[C@@]4(C)O/C=C(CCC12)\C34)C5)[C@H]6O 0 SMIT08461 TCMID_I_29180 MOL006921 itcm_i_8135 8136 decumbensol C/C(C)=C/C(=O)OC(C)(C)[C@@H]3Oc2cc1oc(=O)ccc1cc2[C@@H]3O 2 SMIT14932 cf_4484 TCMID_I_4858 itcm_i_8136 8137 diosbulbin d 66756-57-8 100021 CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5 CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5 1 SMIT10874 MOL009790 itcm_i_8137 8138 butyric acid TCMID_I_30698 itcm_i_8138 8139 fpr 21151249 C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)O C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)O 1 SMIT06924 MOL005122 itcm_i_8139 8140 luteolin-7-o-Α-l-rhamnopyranosyl(1?)-Β-d-glucopyranside 25694-72-8 5282152 CHEMBL452979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O 3 SMIT03297 MOL000768 itcm_i_8140 8141 muscamone 27519-02-4 5365075 CHEMBL1894305 CCCCCCCCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCC=CCCCCCCCC 0 SMIT11284 MOL010222 itcm_i_8141 8142 Γ-acoradiene 15558663 C[C@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C 0 SMIT14174 TCMID_I_557 itcm_i_8142 8143 [(1s,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-5'-oxo-spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate 11834250 C[C@@H]1C[C@@H]([C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C)OC(=O)C 0 SMIT12754 MOL011913 itcm_i_8143 8144 trimethoprim 738-70-5 5578 itcm_i_8144 8145 cumicalcohol 101252066 C[C@@H]1[C@@H]2C[C@@H](C3[C@H]([C@@H]2OC1=O)C(=CC[C@@]3(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT14818 TCMID_I_4356 itcm_i_8145 8146 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone 501-52-0 107 CHEMBL851 C1=CC=C(C=C1)CCC(=O)O C1=CC=C(C=C1)CCC(=O)O 1 SMIT06288 MOL004354 itcm_i_8146 8147 2-(9-((3-methyl-2-oxopent-3-en-1-yl)oxy)-2-oxo-1,2,8,9-tetrahydrofuro[2,3-h]quinolin-8-yl)propan-2-yl acetate C/C=C(C)/C(=O)CO[C@H]3c1c(ccc2ccc(=O)[nH]c12)OC3[C@](C)(C)OC(C)=O 2 SMIT04145 MOL001783 itcm_i_8147 8148 (z)-1,3-di(phenyl)prop-2-en-1-one 614-46-0 5358548 C1=CC=C(C=C1)/C=C\C(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2 2 SMIT04504 MOL002213 itcm_i_8148 8149 [8]-gingediol 53254-76-5 101941698 CCCCCCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O CCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O 1 SMIT15541 TCMID_I_8383 itcm_i_8149 8150 omaine 477-30-5 220401 CHEMBL312862 CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC 2 SMIT04232 MOL001884 itcm_i_8150 8151 arborinol 990394 12305177 CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C 0 SMIT07535 TCMID_I_1615 MOL005832 itcm_i_8151 8152 podocarpusflavone a 22136-74-9 5320644 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 SMIT12249 TCMID_I_17574 MOL011327 itcm_i_8152 8153 kaempherol-3-o-Α-l-(2',4'-di-z-p-coumaroyl)-rhamnoside 49822436 CHEMBL4167976 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C\C5=CC=C(C=C5)O)O)OC(=O)/C=C\C6=CC=C(C=C6)O 5 SMIT13346 MOL012603 itcm_i_8153 8154 aspidoside a C=C1CC[C@@]7(OC1)OC6CC5C4CC[C@@]38O[C+2]2(O)(OC(CO)[C@@H](O)[C@H](O)C2O)([C@@H](O)[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6[C@@H]7C)[C@@H]8O 0 cf_6926 TCMID_I_1902 itcm_i_8154 8155 5Α-stigmast-7-en-3Β-ol SMIT17798 TCMID_I_20350 itcm_i_8155 8156 1-penten-3-one 1629-58-9 15394 CHEMBL1506228 CCC(=O)C=C CCC(=O)C=C 0 SMIT05961 MOL003966 itcm_i_8156 8157 2',4'-dihydroxy-3'-methylacetophenone 10139-84-1 592139 CC1=C(C=CC(=C1O)C(=O)C)O CC1=C(C=CC(=C1O)C(=O)C)O 1 SMIT07336 MOL005607 itcm_i_8157 8158 bornyl isovalerate 76-50-6 60968 CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT02501 TCMID_I_24627 MOL007427 itcm_i_8158 8159 leiocarposide_qt 71953-77-0 156073 COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT12967 MOL012173 itcm_i_8159 8160 3-acetonylcyclopentanone 75359-72-7 538191 CC(=O)CC1CCC(=O)C1 CC(=O)CC1CCC(=O)C1 0 SMIT12530 MOL011659 itcm_i_8160 8161 kaempferol,3-galactoside 23627-87-4 5282149 CHEMBL453290 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT08678 TCMID_I_29114 MOL007196 itcm_i_8161 8162 i-butanol 78-83-1 6560 CHEMBL269630 CC(C)CO CC(C)CO 0 SMIT07297 MOL005554 itcm_i_8162 8163 hexyl-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside O(CCCCCC)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT19234 TCMID_I_31107 MOL008403 itcm_i_8163 8164 7-methyl-6-tridecene 24949-42-6 5364660 CCCCCC/C(=C/CCCCC)/C CCCCCCC(=CCCCCC)C 0 SMIT04371 MOL002059 itcm_i_8164 8165 1-oxaspiro-[2,5]octane,5,5-dimethyl-4-(3-methyl-1,3-butadienyl C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09978 MOL008746 itcm_i_8165 8166 2,4-dodecadienal 21662-16-8 5367530 CCCCCCC/C=C/C=C/C=O CCCCCCCC=CC=CC=O 0 SMIT06475 MOL004585 itcm_i_8166 8167 uralsaponin b 105038-43-5 163744 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06768 TCMID_I_22228 MOL004933 itcm_i_8167 8168 ergosta-7,22e-dien-3beta-ol 1105-11-9|17608-76-3 5283628 CHEMBL463973 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT02916 MOL000282 itcm_i_8168 8169 n-isobutyl-2 e,4 e-dodedienamide 6443006 CHEMBL426912 CCCCCCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT15993 TCMID_I_11269 itcm_i_8169 8170 tert-butyltoluene 1074-92-6 33712 CC1=CC=CC=C1C(C)(C)C CC1=CC=CC=C1C(C)(C)C 1 SMIT06626 MOL004769 itcm_i_8170 8171 clei b 30021-77-3 119458 CHEMBL601587 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC 3 SMIT04069 MOL001698 itcm_i_8171 8172 cis-decahydronaphthalene 493-01-6 7044 CHEMBL1491920 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 0 SMIT03952 MOL001557 itcm_i_8172 8173 erucamide 112-84-5 5365371 CHEMBL1232565 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N CCCCCCCCC=CCCCCCCCCCCCC(=O)N 0 SMIT03836 TCMID_I_33288 MOL001403 itcm_i_8173 8174 2,5-dihydroxy-indole 3416-18-0 45082883 CHEMBL2063295 C1=CC2=C(C=C1O)C=C(N2)O 2 SMIT04167 MOL001812 itcm_i_8174 8175 1-methoxy-2-hydroxyanthraquinone 1559743 80309 CHEMBL446748 COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O 2 SMIT10635 TCMID_I_23074 MOL009514 itcm_i_8175 8176 13-oxyingenol-13-dodecanoate-20-hexanoate 59052902 CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)CCCCC)O)O)O)C)C 0 SMIT17061 TCMID_I_16438 itcm_i_8176 8177 butyl ganoderate a 46184561 CCCCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT12086 TCMID_I_27728 MOL011152 itcm_i_8177 8178 genistein 7-o-α-l-rhamnopyranoside-4'-o-[(β-d-glucopyranosyl)-(1->2)-β-d-glucopyranoside] C[C@@H]6O[C@@H](Oc5cc(O)c4c(=O)c(c3ccc(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc3)coc4c5)[C@H](O)[C@@H](O)[C@H]6O 3 cf_3088 itcm_i_8178 8179 al2o3 itcm_i_8179 8180 leucinum 61-90-5 6106 CHEMBL291962 CC(C)C[C@@H](C(=O)O)N CC(C)CC(C(=O)O)N 0 SMIT07203 MOL005448 itcm_i_8180 8181 proximadiol 4666-84-6 165258 CHEMBL465860 C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O 0 SMIT07457 TCMID_I_37627 MOL005743 itcm_i_8181 8182 decumbeside c 111467-42-6 CC(=O)OC3(C)CC(O)C4(O)/C=C\OC(OC2OC(CO)C(O)C(OC(=O)/C=C/c1ccc(O)cc1)C2O)C34 1 SMIT09133 MOL007756 itcm_i_8182 8183 citrusin a 101601468 COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C=CCO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O 2 SMIT14703 cf_862 TCMID_I_3775 MOL013438 itcm_i_8183 8184 5,8-dihydroxy-7-(4-hydroxy-5-methyl-coumarin-3)-coumarin 125124-67-6 54714258 CC1=C2C(=CC=C1)OC(=O)C(=C2O)C3=CC(=C4C=CC(=O)OC4=C3O)O CC1=C2C(=CC=C1)OC(=O)C(=C2O)C3=CC(=C4C=CC(=O)OC4=C3O)O 4 SMIT00886 TCMID_I_5917 MOL003199 itcm_i_8184 8185 3-caraneol 38748-97-9 142315 CC1(C2C1CC(CC2)(C)O)C CC1(C2C1CC(CC2)(C)O)C 0 SMIT14575 TCMID_I_3151 itcm_i_8185 8186 genistein 7-o-β-d-glucopyranoside-4'-o-[(β-d-glucopyranosyl)-(1->2)-β-d-glucopyranoside] O=c5c(c3ccc(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc3)coc6cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c56 3 cf_3086 itcm_i_8186 8187 (2ar,3r,5as,5bs,7as,9s,11ar,12as)-3-((2s,5s)-5-hydroxy-6-methylhept-6-en-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-ol O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]3/C(=C/O)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H]3O 2 SMIT07970 MOL006328 itcm_i_8187 8188 chelerythrine methanolate 66663 CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC 2 SMIT00592 TCMID_I_3499 MOL005098 itcm_i_8188 8189 daturameteloside f CC/C=C\C=C/1\C=C(C(C)=O)/C(=[U])OC1 0 SMIT12392 MOL011507 itcm_i_8189 8190 l-pinen 7785-70-8 82227 CHEMBL1236329 CC1=CC[C@@H]2C[C@H]1C2(C)C CC1=CCC2CC1C2(C)C 0 SMIT02329 TCMID_I_24878 itcm_i_8190 8191 loniflavone 101380073 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O 6 SMIT16338 TCMID_I_12983 itcm_i_8191 8192 5ξ-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone COc2cc(CCC(=O)C[C@H](O)CCc1cc(OC)c(O)c(OC)c1)ccc2O 2 cf_2545 itcm_i_8192 8193 baimuxiniol SMIT19101 TCMID_I_30645 itcm_i_8193 8194 2,4-dimethylhexane 589-43-5 11511 CCC(C)CC(C)C CCC(C)CC(C)C 0 SMIT13078 MOL012307 itcm_i_8194 8195 capaurine 478-14-8 94149 CHEMBL478775 COC1=C(C2=C(C[C@H]3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC 2 SMIT06153 MOL004191 itcm_i_8195 8196 eriojaposides b C/C1=C/C(=O)CC(C)(C)C1/C=C/[C@@H](C)O[C@@H]3OC(CO[C@@H]2OCC(O)C(O)C2O)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT13330 MOL012586 itcm_i_8196 8197 7-o-methylaloeresin a 329361-25-3 637110 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC 3 SMIT03597 TCMID_I_14123 MOL001128 itcm_i_8197 8198 2-(3,4-diacetoxybutyn-1)-5-(propyn-1)thiophene CC#Cc1ccc(C#C[C@@H](COC(C)=O)OC(C)=O)s1 1 SMIT13549 MOL012821 itcm_i_8198 8199 euphorbone SMIT02237 TCMID_I_24676 itcm_i_8199 8200 daucosterin 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02768 TCMID_I_26862 MOL000091 itcm_i_8200 8201 acanthoside b 7374-79-0 443024 CHEMBL1077080 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC 2 SMIT07613 TCMID_I_85 MOL005922 itcm_i_8201 8202 4-hydroxy-[2-trans-3',7'-dimethyl-octa-2',6'-dienyl]-6-methoxy-acetophenone SMIT15919 TCMID_I_10773 itcm_i_8202 8203 aster saponin f 14588328 CHEMBL4475052 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O 0 SMIT11497 MOL010446 itcm_i_8203 8204 monocaffeyltartaric acid 72880-50-3 129716404 C1=CC(=C(C=C1/C=C/CC(C(C(=O)O)O)(C(=O)O)O)O)O C1=CC(=C(C=C1C=CCC(C(C(=O)O)O)(C(=O)O)O)O)O 1 SMIT09825 TCMID_I_31701 MOL008556 itcm_i_8204 8205 calcium phosphate TCMID_I_25120 itcm_i_8205 8206 platyconic acid a lactone-28-[β-d-apiofuranosyl(1->3)-β-d-xylopyranosyl(1->4)-α-l-rhamnopyranosyl(1->2)-l-arabinopyranosyl] 3-o-β-d-glucopyranoside C[C@@H]9O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]28CCC(C)(C)C[C@H]2/C7=C/C[C@@H]6[C@@]5(C)C[C@@H]3OC(=O)[C@@](CO)([C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]5CC[C@@]6(C)[C@]7(C)C[C@H]8O)[C@H](O)[C@H](C)[C@H]9O[C@@H]%11OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]%11O 0 cf_3504 itcm_i_8206 8207 ipurolic acid 5282923 CCCC(CCCCCCCC(CC(=O)O)O)O CCCC(CCCCCCCC(CC(=O)O)O)O 0 SMIT07041 MOL005256 itcm_i_8207 8208 phorbol-12-palmitate-13-acetate 119080 CHEMBL2012887 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C 0 SMIT17200 TCMID_I_17177 itcm_i_8208 8209 7-o-methylisomucronulatol 15689652 COC1=CC2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 2 SMIT02992 MOL000378 itcm_i_8209 8210 2,2-dimethoxyethylamine 22483-09-6 89728 COC(CN)OC COC(CN)OC 0 SMIT09673 MOL008368 itcm_i_8210 8211 alpha-corocalene 20129-39-9 5316074 CC1=CC2=C(C=CC(=C2CC1)C)C(C)C CC1=CC2=C(C=CC(=C2CC1)C)C(C)C 1 SMIT07285 TCMID_I_30809 MOL005540 itcm_i_8211 8212 didehydroprotostemonine 145701-15-1 [H][C@@]35c2ccc([C@@H]1C[C@H](C)C(=O)O1)n2CCC[C@@]3(C)OC(=c4oc(=O)c(C)c4OC)[C@H]5C 1 SMIT10517 MOL009378 itcm_i_8212 8213 4-(4-ethylphenyl)benzoic acid 5731-13-5 521801 CHEMBL443832 CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O 2 SMIT07240 MOL005490 itcm_i_8213 8214 2,5,5-trimethyl-3-phenyl-cyclohexanone 589263 CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2 CC1C(CC(CC1=O)(C)C)C2=CC=CC=C2 1 SMIT05520 MOL003456 itcm_i_8214 8215 dehydrolindestrenolide 5316456 CC1=C2CC3C(=C)CC=C[C@@]3(C=C2OC1=O)C 0 cf_5318 TCMID_I_4941 itcm_i_8215 8216 Α-hydroxymethylserine SMIT15891 TCMID_I_10520 itcm_i_8216 8217 (1s)-(+)-3-carene 105050 CC1=CCC2[C@H](C1)C2(C)C CC1=CCC2C(C1)C2(C)C 0 SMIT05004 MOL002827 itcm_i_8217 8218 arctinin SMIT01747 TCMID_I_23434 itcm_i_8218 8219 83861-75-0 83861-75-0 6440743 CC/C=C/C/C=C/CO CCC=CCC=CCO 0 SMIT13110 MOL012347 itcm_i_8219 8220 6,8-dihydroxy-2-(2-phenylethyl)chromone 10902066 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(=CC(=C3)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(=CC(=C3)O)O 3 SMIT15126 TCMID_I_6082 itcm_i_8220 8221 trans-4-hexen-1-ol 928-92-7 641248 C/C=C/CCCO CC=CCCCO 0 SMIT13811 MOL013114 itcm_i_8221 8222 ()-nootkatone 4674-50-4 1268142 CHEMBL446299 C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 0 SMIT06047 MOL004067 itcm_i_8222 8223 n-(2,5-dimethoxyphenyl)-4-methoxybenzamide 313366-86-8 532276 CHEMBL1213966 COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC 2 SMIT03978 MOL001586 itcm_i_8223 8224 isorhamnetin-3-o-neohespeidoside itcm_i_8224 8225 6"-malonylgypenoside v SMIT19323 TCMID_I_31487 itcm_i_8225 8226 nsc 403164 514-46-5 101257 C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT04809 MOL002596 itcm_i_8226 8227 simaroubolides SMIT02058 TCMID_I_24240 itcm_i_8227 8228 penniclavin 519-13-1 115247 CN1C[C@@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O 2 SMIT07042 MOL005257 itcm_i_8228 8229 19a-hydroxyasiatic acid C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09879 MOL008617 itcm_i_8229 8230 (3s)-3-methyl-5-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-1-en-3-ol 1438-62-6 10891602 CHEMBL561922 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C 0 SMIT11514 MOL010464 itcm_i_8230 8231 tuberostemoamide 156280-89-6 [H][C@]24CCCN1C(=O)CC[C@]1([H])[C@]2([H])[C@@H](CC)[C@]3(/C=C(C)\C(=O)O3)O4 0 SMIT10571 MOL009442 itcm_i_8231 8232 (3r)-2,6,6-trimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid 104056-82-8 21637711 CC1=C(C(CC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=O)O 0 SMIT05759 MOL003729 itcm_i_8232 8233 beta-sitosterol-3-o-beta-d-gluco-side SMIT01935 TCMID_I_23905 itcm_i_8233 8234 sessilistemonamine c C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10556 MOL009425 itcm_i_8234 8235 shikonine 54952-43-1 5208 CHEMBL29285 CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C 1 cf_6223 TCMID_I_19805 itcm_i_8235 8236 gluocsamin SMIT18925 TCMID_I_25671 itcm_i_8236 8237 6-methyl-3-heptanol 18720-66-6 86783 CCC(CCC(C)C)O CCC(CCC(C)C)O 0 SMIT04207 MOL001854 itcm_i_8237 8238 n-methyltytamine SMIT19592 TCMID_I_25151 itcm_i_8238 8239 zinc05063142 19078-37-6 298071 CC1=CCC2C(CCCC2(C1CO)C)(C)C CC1=CCC2C(CCCC2(C1CO)C)(C)C 0 SMIT13497 MOL012766 itcm_i_8239 8240 campherenol 91747494 CC(=CCCC1(C2CCC1([C@@H](C2)O)C)C)C CC(=CCCC1(C2CCC1(C(C2)O)C)C)C 0 SMIT04722 TCMID_I_3046 MOL002500|MOL005061 itcm_i_8240 8241 rugosin a, e, d & g 84744-51-4 16129738 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 9 SMIT18735 TCMID_I_24937 itcm_i_8241 8242 rengyolone 10725564 C1CO[C@@H]2[C@]1(C=CC(=O)C2)O 0 SMIT00532 TCMID_I_18600 MOL003328 itcm_i_8242 8243 n-methyllaurotetanine 2169-44-0 16573 CHEMBL464099 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC 2 SMIT06178 TCMID_I_32761 MOL004220 itcm_i_8243 8244 aristolactone 13821316 CHEMBL2333547 C/C/1=C\CCC2=C[C@H]([C@H](CC1)C(=C)C)OC2=O CC1=CCCC2=CC(C(CC1)C(=C)C)OC2=O 0 SMIT07368 TCMID_I_1700 MOL005642 itcm_i_8244 8246 11-deoxymogroside Ⅲ_qt [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11136 MOL010065 itcm_i_8246 8247 (3s,3as)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,7-tetrahydro-1h-azulen-6-one CCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](O)CO 0 SMIT06233 MOL004288 itcm_i_8247 8248 ganoderenic acid a 100665-40-5 6442088 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 SMIT12104 TCMID_I_27723 MOL011173 itcm_i_8248 8249 fridedlin SMIT18770 TCMID_I_25082 itcm_i_8249 8250 lycopersene 502-62-5 5365816 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C 0 SMIT12619 MOL011764 itcm_i_8250 8251 gypenoside iii_qt 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT10978 MOL009898 itcm_i_8251 8252 tangshenoside ii 14135593 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H](C=C)O 1 SMIT09706 TCMID_I_20657 MOL008409 itcm_i_8252 8253 thymopentin 69558-55-0 451417 CHEMBL156025 CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N 1 SMIT04929 MOL002740 itcm_i_8253 8254 isaindigodione 5318488 CC1=C(C(=O)CC2N1C3(CCC2)C4=CC=CC=C4NC3=O)C(=O)O 1 SMIT04090 cf_739 TCMID_I_11183 MOL001721 itcm_i_8254 8255 5-hexenoic acid 1577-22-6 15308 C=CCCCC(=O)O C=CCCCC(=O)O 0 SMIT07701 MOL006020 itcm_i_8255 8256 14alpha-methyl-5alpha-ergosta-9(11)-en-3beta-ol 14284315 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C CC(C)C(C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C 0 SMIT10936 TCMID_I_31615 MOL009854 itcm_i_8256 8257 dimidin 6005-18-1 442128 CHEMBL3039391 CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 SMIT19174 TCMID_I_30920 itcm_i_8257 8258 methyl 4-hydroxyphenylacetate 14199-15-6 518900 COC(=O)CC1=CC=C(C=C1)O COC(=O)CC1=CC=C(C=C1)O 1 SMIT09824 MOL008555 itcm_i_8258 8259 19-hydroxydeacetylnomilinicacid-17-Β-d-glu-copyranoside SMIT15830 TCMID_I_9963 itcm_i_8259 8260 (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid 17019-92-0 6918114 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C 0 SMIT03706 MOL001259 itcm_i_8260 8261 dihydrofoliamenthin_qt 22314-48-3 101297685 CC(CCC/C(=C/CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CC(CCCC(=CCO)C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C 0 SMIT13972 MOL013302 itcm_i_8261 8262 esculentoside q_qt COc4cc(O)c3c(=O)c(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(OC)c2)oc3c4 3 SMIT05847 MOL003831 itcm_i_8262 8263 futokadsurin c 852459-91-7 9548906 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 2 SMIT15429 TCMID_I_8038 MOL000312 itcm_i_8263 8264 aids214634 3010930 CHEMBL471274 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O 2 SMIT08278 MOL006709 itcm_i_8264 8265 luteolin 7-o-Β-d-galactoside 5321202 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O 3 SMIT16370 TCMID_I_13136 itcm_i_8265 8266 l-adenosine 3080-29-3 448374 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N 2 SMIT04586 MOL002323 itcm_i_8266 8267 hexadec-11-enal 53939-28-9 62073 CCCCC=CCCCCCCCCCC=O CCCCC=CCCCCCCCCCC=O 0 SMIT05582 MOL003523 itcm_i_8267 8268 对位香豆酿 637542 CHEMBL66879 C1=CC(=CC=C1/C=C/C(=O)O)O 1 SMIT18726 TCMID_I_24910 itcm_i_8268 8270 [(2s)-4-acetyloxybutan-2-yl] acetate 1117-31-3 79140 CC(CCOC(=O)C)OC(=O)C CC(CCOC(=O)C)OC(=O)C 0 SMIT11701 MOL010695 itcm_i_8270 8271 palmitin 14900 CHEMBL1078140 CCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT17085 TCMID_I_16549 itcm_i_8271 8272 bis(4-hydroxybenzyl)ether 5315477 C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O 2 SMIT14490 TCMID_I_2458 itcm_i_8272 8273 beta-trans-ocimene 3779-61-1 5281553 CHEMBL2228374 CC(=CC/C=C(\C)/C=C)C CC(=CCC=C(C)C=C)C 0 SMIT19401 TCMID_I_31736 itcm_i_8273 8274 1-hydroxy-2,3,5,7-tetramethoxyxanthone 85544105 COC1=CC2=C(C(=C1)OC)OC3=CC(=C(C(=C3C2=O)O)OC)OC COC1=CC2=C(C(=C1)OC)OC3=CC(=C(C(=C3C2=O)O)OC)OC 3 SMIT09308 MOL007967 itcm_i_8274 8275 isoginkgetin 548-19-6 5318569 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC 6 SMIT04732 TCMID_I_11436 MOL002511 itcm_i_8275 8276 2,4-dimethyl-4-octanol 33933-79-8 568123 CCCCC(C)(CC(C)C)O CCCCC(C)(CC(C)C)O 0 SMIT10938 MOL009856 itcm_i_8276 8277 (e,z)-alpha-farnesene 28973-98-0 5353086 CC(=CCC/C(=C\C/C=C(\C)/C=C)/C)C CC(=CCCC(=CCC=C(C)C=C)C)C 0 SMIT11959 MOL011000 itcm_i_8277 8278 sparassol 520-43-4 596344 CHEMBL1595401 CC1=CC(=CC(=C1C(=O)OC)O)OC CC1=CC(=CC(=C1C(=O)OC)O)OC 1 SMIT06941 TCMID_I_20116 MOL005140 itcm_i_8278 8279 saroaspiden c OC1=C(CC2=C(O)C(=C(O)C(=C2O)C)C(=O)[C@@H](CC)C)C(=C(C(=O)C1(C)C)C(=O)[C@@H](CC)C)O SMIT09222 MOL007865 itcm_i_8279 8280 indigotiisocoumarin a 102485921 C1=CNC=C1C2=CC3=CC(=C(C=C3C(=O)O2)CO)O 3 SMIT15941 TCMID_I_11020 itcm_i_8280 8281 4-[(2r,3s,4s)-4-[(s)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 16109834 CHEMBL376657 COC1=CC(=CC(=C1)O)[C@H]([C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT04074 MOL001703 itcm_i_8281 8282 5alpha,6beta,7beta,8alpha-tetrahydroxy-2-[2-(2'-methoxy-phenyl) ethyl]-5,6,7,8-tetrahydrochromone(ah2b) 21768736 C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O)O 2 SMIT19499 TCMID_I_32040 itcm_i_8282 8283 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT10152 MOL008952 itcm_i_8283 8284 triptotriterpenicacid c 21672627 CHEMBL461696 C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O 0 SMIT18086 TCMID_I_22009 itcm_i_8284 8285 2,4-dimethylpentan-2-ol 625-06-9 12235 CC(C)CC(C)(C)O CC(C)CC(C)(C)O 0 SMIT11938 MOL010979 itcm_i_8285 8286 tannic acid (corilagin) 18483-17-5 452707 CHEMBL389895 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT10307 MOL009133 itcm_i_8286 8287 skatol 83-34-1 6736 CHEMBL1329793 CC1=CNC2=CC=CC=C12 CC1=CNC2=CC=CC=C12 2 SMIT10795 MOL009705 itcm_i_8287 8288 vaccaxanthone 14577188 COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C(=O)O)OC)O 3 SMIT18146 TCMID_I_22288 itcm_i_8288 8289 jioglutoside b_qt C/C2=C/C[C@]1(C(C)C)CC[C@@](C)(O1)[C@H](C)CC[C@@](C)(O)[C@@H](O)CC2 0 SMIT05743 MOL003713 itcm_i_8289 8290 ziziphin_qt 55466-05-2 24721031 CHEMBL3109480 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT05483 MOL003410 itcm_i_8290 8292 clovanmagnolol C=CCc5ccc(O)c(c1cc(CC=C)ccc1O[C@H]2C[C@@](C)(C)C3CC[C@]4(C)C[C@]23CCC4O)c5 2 cf_7177 itcm_i_8292 8293 lindenenol 26146-27-0 497203 CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)O CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O 1 SMIT11874 MOL010908 itcm_i_8293 8294 2,3-o-(s)-hexahydroxydiphenoyl-d-gluco-pyranose SMIT15749 TCMID_I_9501 itcm_i_8294 8296 3-aminoacrylonitrile 19866-98-9 5362818 C(=C/N)\C#N C(=CN)C#N 0 SMIT11349 MOL010290 itcm_i_8296 8297 octadecyl pentafluoropropionate 537283 CCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F CCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F 0 SMIT12509 MOL011638 itcm_i_8297 8298 methyl 5-hydroxybenzo[g]benzofuran-4-carboxylate 61658-41-1 10354359 CHEMBL464791 COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O 3 SMIT07824 MOL006165 itcm_i_8298 8299 salazinic acid 521-39-1 5320418 CHEMBL172439 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O 2 SMIT05336 TCMID_I_30331 MOL003222 itcm_i_8299 8300 mycosinol 111768-19-5 5281153 CHEMBL1968944 CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)O CC#CC#CC=C1C=CC2(O1)C(C=CO2)O 0 SMIT07142 TCMID_I_15134 MOL005369 itcm_i_8300 8301 thymonin 76844-67-2 442662 CHEMBL478416 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O 3 SMIT06531 TCMID_I_21346 MOL004646 itcm_i_8301 8302 norabrenaline SMIT18764 TCMID_I_25067 itcm_i_8302 8303 oxotuberostemonine ii 146029204 CC[C@H]1[C@H](C2C(C(=O)OC23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O 0 cf_672 TCMID_I_16427 itcm_i_8303 8305 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid 517-46-4 73330 CHEMBL504212 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O 3 SMIT07836 MOL006179 itcm_i_8305 8306 di-isobutyl phthalate 84-69-5 6782 CHEMBL1370662 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 SMIT18639 TCMID_I_24519 itcm_i_8306 8307 methyl 2,3,6-tri-o-galloyl-Β-d-glucopyranoside 6325686 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT16728 TCMID_I_14764 itcm_i_8307 8308 acetylbullatantriol CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2[C@@H](CC(C)(C)O)CC[C@@]12C 0 SMIT03231 TCMID_I_27006 MOL000686 itcm_i_8308 8309 linalyl alcohol? itcm_i_8309 8310 ent-epicatechin 35323-91-2 182232 CHEMBL129482 C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT02751 MOL000073 itcm_i_8310 8311 (2r)-3-methylbutan-2-ol 1572-93-6 638099 C[C@H](C(C)C)O CC(C)C(C)O 0 SMIT07640 MOL005956 itcm_i_8311 8312 furfuryl acetate 623-17-6 12170 CHEMBL1522321 CC(=O)OCC1=CC=CO1 CC(=O)OCC1=CC=CO1 1 SMIT13828 MOL013136 itcm_i_8312 8313 macrostemonoside f 151215-11-1 192523 CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 cf_5650 TCMID_I_13324 MOL007641 itcm_i_8313 8314 undecane, 3,6-dimethyl 17301-28-9 86539 CCCCCC(C)CCC(C)CC CCCCCC(C)CCC(C)CC 0 SMIT07158 MOL005388 itcm_i_8314 8315 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 522-12-3 5280459 CHEMBL82242 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT05429 MOL003345 itcm_i_8315 8316 decahydro-2,2,4,8-tetramethyl-4,8-methano-azulen-9-ol CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11918 MOL010955 itcm_i_8316 8317 supineolone SMIT02409 TCMID_I_25092 itcm_i_8317 8318 majoroside z O[C@@H]1CC[C@@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]2O[C@](C)(C3CC[C@@]4(C)[C@]5(C)CCC6C(C)(C)C(O[C@H]7[C@H](O[C@H]8[C@](C)(O)[C@@H](O)[C@H](O)[C@@H](CO)C8)[C@@H](O)[C@H](O)[C@@H](CO)C7)CC[C@]6(C)C5C[C@@H](O)C43)C/C=C/C(C)=C)[C@H](O)[C@H]1O cf_6999 itcm_i_8318 8319 nonyl vanillylamide 2444-46-4 2998 CHEMBL75124 CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT16893 TCMID_I_15693 itcm_i_8319 8320 l-fucose itcm_i_8320 8321 artesunate 88495-63-0 6917864 CHEMBL361497 C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C 0 SMIT08872 TCMID_I_27905 MOL007434 itcm_i_8321 8322 yemuoside ym2 COc5cc(C[C@@]2(O)CO[C@H](c1ccc(O)c(OC)c1)[C@H]2CO[C@@H]4O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)ccc5O 2 cf_5817 TCMID_I_22869 itcm_i_8322 8323 malonylawobanin 88399-23-9 5281258 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O 4 cf_5773 TCMID_I_13433 MOL009874 itcm_i_8323 8324 isorhamnetin3-o-d-glucopyranoside CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09479 MOL008155 itcm_i_8324 8325 licorice-saponin c2_qt 17991-81-0 C[C@]12CC[C@](CC1=C3C=CC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 0 SMIT06732 MOL004887 itcm_i_8325 8326 ganodermicacid r 21637706 CHEMBL4129574 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C 0 SMIT15496 TCMID_I_8189 itcm_i_8326 8327 n-isobutyl-2 e,4 e,10 e,12z-tetradecatetraen-8-ynamide 11054790 C/C=C\C=C\C#CCC/C=C/C=C/C(=O)NCC(C)C 0 SMIT15999 TCMID_I_11284 itcm_i_8327 8328 ilekudinoside j 21635830 CHEMBL487086 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C 0 SMIT08145 TCMID_I_10978 MOL006541 itcm_i_8328 8329 houttuynin 56505-80-7 122640 CHEMBL443876 CCCCCCCCCC(=O)CC=O CCCCCCCCCC(=O)CC=O 0 SMIT06291 MOL004359 itcm_i_8329 8330 (1e,4e,8e)-4,8,14-trimethyl- 11-(1-methylethyl)-14-methoxycyclotetradeca-1,4,8-triene CO[C@@]1(C)/C=C/C/C(C)=C\CC/C(C)=C/C[C@H](C(C)C)CC1 0 SMIT03520 MOL001041 itcm_i_8330 8331 rheochrysin 23451-01-6 168938 CHEMBL518860 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC 2 SMIT04621 MOL002366 itcm_i_8331 8332 3'-hydroxyanethole 17581-85-0 5314180 CHEMBL4170861 COC1=CC=C(C=C1)/C=C/CO COC1=CC=C(C=C1)C=CCO 1 SMIT04038 MOL001658 itcm_i_8332 8333 4'-hydroxy-cis-cinnamicacid octacosyl ester 101915969 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O 1 SMIT15822 TCMID_I_9910 itcm_i_8333 8334 propyl methyl trisulfide 17619-36-2 5319765 CCCSSSC CCCSSSC 0 SMIT09040 MOL007647 itcm_i_8334 8335 methyl pyroglutamate 4931-66-2 78646 CHEMBL4238146 COC(=O)[C@@H]1CCC(=O)N1 COC(=O)C1CCC(=O)N1 0 SMIT16705 TCMID_I_14701 itcm_i_8335 8336 10h-indolo,[3,2-b],quinoline 243-58-3 98912 CHEMBL224248 C1=CC=C2C(=C1)C=C3C(=N2)C4=CC=CC=C4N3 C1=CC=C2C(=C1)C=C3C(=N2)C4=CC=CC=C4N3 4 SMIT12252 TCMID_I_28086 MOL011332 itcm_i_8336 8337 citrusin b_qt 105279-10-5 11972318 COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO 2 SMIT10922 MOL009840 itcm_i_8337 8338 7-tetradecyne 35216-11-6 141979 CCCCCCC#CCCCCCC CCCCCCC#CCCCCCC 0 SMIT07082 MOL005303 itcm_i_8338 8339 (?-guaia-1(10),11-dien-15-al 14779593 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C=O 0 SMIT15685 TCMID_I_9028 itcm_i_8339 8340 n-ethylpyrrole 617-92-5 185226 CCN1C=CC=C1 CCN1C=CC=C1 1 SMIT08994 MOL007585 itcm_i_8340 8341 6-hydroxy-musizin-8-o-beta-d-glucoside 23566-96-3 100753 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT04615 TCMID_I_31240 MOL002359 itcm_i_8341 8342 hirsutasideb C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09763 MOL008476 itcm_i_8342 8343 octatriacontane 7194-85-6 23599 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT04497 MOL002205 itcm_i_8343 8344 2-pentene, 3-ethyl-4,4-dimethyl- 53907-59-8 5369078 CC/C(=C\C)/C(C)(C)C CCC(=CC)C(C)(C)C 0 SMIT13082 MOL012311 itcm_i_8344 8345 notoginsenoside 20841552 C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT01711 TCMID_I_23347 itcm_i_8345 8346 quercetin-3-o-Α-l-rhamnoside 12314859 C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT03484 MOL001000 itcm_i_8346 8347 macranthoidin a_qt 136849-88-2 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O 0 SMIT03277 MOL000746|MOL003855 itcm_i_8347 8348 forsythide 43043-09-0 15559328 C1C[C@@H]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)C(=O)O C1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)C(=O)O 0 SMIT05395 MOL003299 itcm_i_8348 8349 anemarsaponin g_qt CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT06409 MOL004491 itcm_i_8349 8350 heptacosanol 2004-39-9 74822 CCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT08944 TCMID_I_9369 MOL007530 itcm_i_8350 8351 6,8-bis(c-Β-glucosyl)-apigenin SMIT14489 TCMID_I_2455 itcm_i_8351 8352 tetrapanoside b COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09362 MOL008024 itcm_i_8352 8353 1-penter-3-ol 6994331 CC[C@H](C=C)O 0 SMIT19415 TCMID_I_31768 itcm_i_8353 8354 ganolucidic acid a 98665-21-5 475412 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12179 TCMID_I_27701 MOL011252 itcm_i_8354 8355 multiflorin C[C@@H]9O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1OC(=O)[C@]28CCC(C)(C)C[C@@H]2/C7=C/C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@](C)(C=O)[C@H]5CC[C@@]6(C)[C@]7(C)CC8)[C@H](O)[C@H](O)[C@H]9O[C@@H]%11OC[C@@H](O)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]%11O 0 SMIT07419 TCMID_I_30087 MOL005695 itcm_i_8355 8356 wallichilide 93236-64-7 10873344 CCCCC(=O)[C@]12CC[C@H](C=C1C(=O)OC)[C@H]3[C@@H]2C4=C(CC3)/C(=C/CCC)/OC4=O CCCCC(=O)C12CCC(C=C1C(=O)OC)C3C2C4=C(CC3)C(=CCCC)OC4=O 0 SMIT00489 cf_1492 TCMID_I_22611 MOL002157 itcm_i_8356 8357 thalsivasine 101219-59-4 101428567 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)O)OC 4 SMIT10053 MOL008832 itcm_i_8357 8358 (r)-2-(3,4-dihydroxyphenyl)-6,7-dihydroxybenzofuran-3(2h)-one C[C@H]4[C@H](O)[C@@H](O)[C@H](Oc3cc2oc(c1ccc(O)cc1)c(O)c(=O)c2c(O)c3O)OC4C[OH2+] 3 SMIT08056 MOL006442 itcm_i_8358 8359 3,3'-dimethoxy-cis-stilbene-4,4'-diol 9548762 COC1=C(C=CC(=C1)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT12447 MOL011567 itcm_i_8359 8360 4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid 25186-77-0 179447 CHEMBL3884123 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)C(=O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)C(=O)O)O 2 SMIT07815 MOL006155 itcm_i_8360 8361 kaikasaponin iii methyl ester 101592185 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O 0 SMIT16156 TCMID_I_12110 itcm_i_8361 8362 obaculactone 1180-71-8 179651 CHEMBL517449 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C 1 cf_603 TCMID_I_15873 itcm_i_8362 8363 harpagide 7-acetate_qt 6926-14-3 9978650 CHEMBL523290 CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C 0 SMIT09128 MOL007750 itcm_i_8363 8364 2-methyl-hexanoic acid 4536-23-6 20653 CHEMBL1789229 CCCCC(C)C(=O)O CCCCC(C)C(=O)O 0 SMIT11262 MOL010199 itcm_i_8364 8365 quercetin-3-o-Β-d-galactoside-7-o-Β-d-glucoside 56782-99-1 6453392 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT06287 MOL004353 itcm_i_8365 8366 gomphrenin ii 11968521 C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 SMIT15666 TCMID_I_8927 itcm_i_8366 8368 gypenoside vii 80321-62-6 C/C(C)=C\CCC(C)(OC2OC(COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CCC(OC5OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C5O)C(C)(C)C6CCC78C 0 SMIT11014 TCMID_I_9127 MOL009934 itcm_i_8368 8369 nsc733507 53155-25-2 471426 CHEMBL239075 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT06139 MOL004175 itcm_i_8369 8370 trichirubine,b CC(=O)OCC34[C@H](OCC(=O)c1ccccc1)[C@@H](OC(C)=O)C6C2[C@@](OC(C)=O)(CC23[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]4OC(=O)c5ccccc5)C6(C)C 2 SMIT07917 TCMID_I_29702 MOL006271 itcm_i_8370 8371 beta-daucosterol_qt CCC(CC[C@@H](C)C3CC[C@@H]4[C@@H]2C/C=C\1C[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C)C(C)C 0 SMIT02763 MOL000085 itcm_i_8371 8372 syringaresinol diglucoside_qt 573-44-4 21603207 CHEMBL445823 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT06988 MOL005195 itcm_i_8372 8373 pontevedrine 34647-65-9 11047165 CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O 3 SMIT06182 MOL004224 itcm_i_8373 8374 3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl) heptane 5316611 CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C 2 cf_2529 itcm_i_8374 8375 trigoneoside xiia 10724418 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5=CC(CCC45C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_3000 TCMID_I_21661 itcm_i_8375 8377 delphin_qt 17670-06-3 14235262 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O.[Cl-] C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O.[Cl-] 3 SMIT04640 MOL002388 itcm_i_8377 8378 acetylcorynoline 18797-80-3 177015 CHEMBL4129674 CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 2 cf_3644 TCMID_I_359 MOL008648 itcm_i_8378 8379 maoyancaosu 72165-29-8 174952 C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O 3 SMIT11239 MOL010169 itcm_i_8379 8380 5-[(2s,3s)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole 51020-87-2 6441061 CHEMBL259386 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4 2 SMIT10415 MOL009255 itcm_i_8380 8381 (+/-)-homochelidonine 476-33-5 164609 CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5 CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5 2 SMIT03877 MOL001466 itcm_i_8381 8382 dal 338-69-2 71080 CHEMBL66693 C[C@H](C(=O)O)N CC(C(=O)O)N 0 SMIT06599 MOL004739 itcm_i_8382 8383 9alpha,13alpha-dihydroxylisopropylidenylisatisine,a c12ccccc1[nH]cc2[C@]12N(c3ccccc3C1=O)C(=O)[C@@]13[C@@H]2O[C@H]([C@@H]1OC(O3)(C)C)CO SMIT12046 TCMID_I_29933 MOL011098 itcm_i_8383 8384 methyl 3,5-o-dicaffeoylquinate [C@@H]1([C@@H]([C@@H](C[C@@](C1)(C(=O)OC)O)OC(=O)/C=C\C1=CC=C(C(=C1)O)O)O)OC(=O)/C=C/C1=CC=C(C(=C1)O)O SMIT11128 MOL010057 itcm_i_8384 8385 4-hydroxy-4-methylcyclohexanone 17429-02-6 28539 CC1(CCC(=O)CC1)O CC1(CCC(=O)CC1)O 0 SMIT05112 MOL002965 itcm_i_8385 8386 decahydro-1,6-bis(methylene)-4-(1-methylethyl)-naphthalene 54932-90-0 520461 CC(C)C1CCC(=C)C2C1CC(=C)CC2 CC(C)C1CCC(=C)C2C1CC(=C)CC2 0 SMIT04488 MOL002194 itcm_i_8386 8387 euphohelin b 100288-17-3 101982333 C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C([C@H]([C@H](O2)[C@H]([C@@H]3O)C)O)(C)C)OC(=O)C)OC(=O)C)C CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(C(O2)C(C3O)C)O)(C)C)OC(=O)C)OC(=O)C)C 1 SMIT14042 MOL013391 itcm_i_8387 8388 1,5-di-isobutyl-3,3-dimethyl[3,1,0]cyclohexa-dione 5316846 CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C 0 SMIT15141 TCMID_I_6187 itcm_i_8388 8389 2-hydroxy-3-methylanthraquinone 17241-40-6 10889963 CHEMBL3896634 CC1=CC2=C(C=C1O)C(=O)C3=CC=CC=C3C2=O CC1=CC2=C(C=C1O)C(=O)C3=CC=CC=C3C2=O 2 SMIT00474 TCMID_I_23073 MOL001649 itcm_i_8389 8390 curcumalactone 98263-92-4 15071433 C[C@H]1CC[C@H]([C@@]12C[C@H](C(=O)O2)C(C)C)C(=C)C CC1CCC(C12CC(C(=O)O2)C(C)C)C(=C)C 0 SMIT03407 MOL000907 itcm_i_8390 8391 polygalain acid SMIT02048 TCMID_I_24207 itcm_i_8391 8392 dpmc 128922-70-3 125296 COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O 3 SMIT11539 MOL010494 itcm_i_8392 8393 periplocoside m_qt Cc5cc(O)c4c(=O)c3c(O[C@@H]2O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](O)[C@H]2O)cccc3c(=O)c4c5 3 SMIT07390 MOL005666 itcm_i_8393 8394 isolimonic acid (16->17)lactone 25022666 CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C 1 cf_6185 itcm_i_8394 8395 3-ethylpentane 617-78-7 12048 CCC(CC)CC CCC(CC)CC 0 SMIT06800 MOL004973 itcm_i_8395 8396 glyasperin f 145382-61-2 392442 CHEMBL4060500 CC1(C=CC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)C CC1(C=CC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)C 2 SMIT06660 TCMID_I_8800 MOL004810 itcm_i_8396 8397 apigenin-7-o-Β-d-glucuronide SMIT14333 TCMID_I_1494 itcm_i_8397 8398 3,7-dimethylnonane 17302-32-8 28458 CCC(C)CCCC(C)CC CCC(C)CCCC(C)CC 0 SMIT13308 MOL012564 itcm_i_8398 8399 3Β-hydroxy-11-oxo-olean-12-en-28-oic acid CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C(=O)[C@@H]2[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC[C@]23C)[C@H]4C5 0 SMIT04251 MOL001903 itcm_i_8399 8400 clematisprosapogenin,cp7a [H][C@@]1(CO)[C@@H](C)CC[C@@]5(C)C1CC[C@@]6(C)[C@]/4(C)CC[C@@]3(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC(C)(C)CC[C@]3([H])C4=C\C[C@]56[H] 0 SMIT07321 MOL005591 itcm_i_8400 8401 2-methylcetanol 2490-48-4 CCCCCCCCCCCCCCC(C)CO 0 SMIT10790 MOL009700 itcm_i_8401 8402 5,14-di-butyloctacosane 55282-13-8 292293 CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC 0 SMIT14020 MOL013363 itcm_i_8402 8403 shikimicacid 2306-23-2 1094 C1C(C(C(C=C1C(=O)O)O)O)O C1C(C(C(C=C1C(=O)O)O)O)O 0 SMIT17694 TCMID_I_19790 itcm_i_8403 8404 p-methoxycinnamoylcatalpol 91895358 CHEMBL4205122 COC1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 SMIT02259 TCMID_I_24715 itcm_i_8404 8405 tetramagnolol SMIT02381 TCMID_I_25009 itcm_i_8405 8406 dehydrocavidine 83218-34-2 COc1cc2cc[n+]3cc4c5OCOc5ccc4c(C)c3c2cc1OC 4 SMIT06164 MOL004202 itcm_i_8406 8407 prenal 107-86-8 61020 CHEMBL453815 CC(=CC=O)C CC(=CC=O)C 0 SMIT05224 MOL003090 itcm_i_8407 8408 2-methylhexadecane 1560-92-5 15266 CCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCC(C)C 0 SMIT06480 MOL004590 itcm_i_8408 8409 yadanzioside h_qt 95258-21-2 [H][C@@]36C[C@@]2([H])/C(C)=C\[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@]2(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@@]5(C(=O)OC)OC[C@@]34[C@@]5(C)[C@@H](OC(=O)CC(C)C)C(=O)O6 0 SMIT09418 MOL008090 itcm_i_8409 8410 cedrelone 1254-85-9 21596358 CHEMBL2269927 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=COC=C6)C)C)O)C)C 1 SMIT03604 MOL001135 itcm_i_8410 8411 17-oxycorticosterone 440707 CHEMBL253144 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C 0 SMIT18848 TCMID_I_25389 itcm_i_8411 8412 gibberellin a5 561-56-8 5281988 C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O CC12C=CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O 0 SMIT07022 TCMID_I_8372 MOL005237 itcm_i_8412 8413 uncarinicacid d SMIT18126 TCMID_I_22195 itcm_i_8413 8414 zinc02169908 502-69-2 10408 CC(C)CCCC(C)CCCC(C)CCCC(=O)C CC(C)CCCC(C)CCCC(C)CCCC(=O)C 0 SMIT04247 MOL001899 itcm_i_8414 8415 psi-cumene 95-63-6 7247 CHEMBL1797280 CC1=CC(=C(C=C1)C)C CC1=CC(=C(C=C1)C)C 1 SMIT07311 MOL005571 itcm_i_8415 8416 phthalide 87-41-2 6885 CHEMBL2391738 C1C2=CC=CC=C2C(=O)O1 C1C2=CC=CC=C2C(=O)O1 1 SMIT12477 MOL011601 itcm_i_8416 8417 andrographin 1165-40-8 5318506 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC 3 SMIT09544 TCMID_I_1157 MOL008228 itcm_i_8417 8418 1-methylene-2,4alpha-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethyl hydroxy methyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone 5319618 CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C 1 SMIT19361 TCMID_I_31605 itcm_i_8418 8420 aconitate, cis 499-12-7 643757 CHEMBL347285 C(/C(=C/C(=O)O)/C(=O)O)C(=O)O C(C(=CC(=O)O)C(=O)O)C(=O)O 0 SMIT06619 MOL004760 itcm_i_8420 8421 (-)-guaia-1(10),11-dien-15-al 14779593 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C=O 0 SMIT01042 TCMID_I_25627 MOL003839 itcm_i_8421 8422 isobutyraldehyde itcm_i_8422 8423 (9z,12e)-octadeca-9,12-dienoic acid methyl ester 20221-27-6 6149093 CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC CCCCCC=CCC=CCCCCCCCC(=O)OC 0 SMIT08904 MOL007472 itcm_i_8423 8424 pheophytin a 603-17-8 135398712 CHEMBL3349047 CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C 0 SMIT06604 TCMID_I_17126 MOL004744 itcm_i_8424 8425 euphornin c 90052-86-1 90478162 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\C(=O)C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)/C)O CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(=O)CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)C)O 1 SMIT14049 MOL013398 itcm_i_8425 8426 1 beta,4 beta,7 beta-trihydroxyeudcsmane CC(C)[C@@]2(O)CC[C@@]1(C)[C@H](O)CC[C@](C)(O)[C@H]1C2 0 SMIT03225 TCMID_I_27012 MOL000680 itcm_i_8426 8427 3Β,4Β,5Α-trihydroxypiperidine 10080444 C1[C@@H](C([C@H](CN1)O)O)O 0 SMIT18023 TCMID_I_21822 itcm_i_8427 8428 malonylginsenoside rd_qt CC[C@H](CC[C@H](C)[C@@H]3CC[C@H]4[C@H]2C[C@H](O)[C@@H]1[C@@H](O)[C@H](O)CC[C@@]1(C)[C@@H]2CC[C@@]34C)C(C)C 0 SMIT07137 MOL005364 itcm_i_8428 8429 kanshone b 115370-61-1 14021478 CHEMBL1933704 C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C)O CC1CC(C=C2C1(C3C(CC2=O)OOC3(C)C)C)O 0 SMIT16163 TCMID_I_12129 itcm_i_8429 8430 norbornane 279-23-2 9233 C1CC2CCC1C2 C1CC2CCC1C2 0 SMIT13803 MOL013106 itcm_i_8430 8432 phlorol 90-00-6 6997 CHEMBL321029 CCC1=CC=CC=C1O CCC1=CC=CC=C1O 1 SMIT04758 MOL002539 itcm_i_8432 8433 arjunolic acid 465-00-9 73641 CHEMBL464466 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT08723 TCMID_I_25455 MOL007254 itcm_i_8433 8434 ligustrosidic acid 146014676 COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O 1 cf_4372 itcm_i_8434 8435 petunidin 3-rhamnoglucoside COc5cc(c2[o+]c1cc(O)cc(O)c1cc2O[C@H]4O[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c5O 3 SMIT03609 MOL001140 itcm_i_8435 8436 (2e,4e,6e)-3,7,11-trimethyldodeca-2,4,6,10-tetraene 11637048 C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C CC=C(C)C=CC=C(C)CCC=C(C)C 0 SMIT13183 MOL012431 itcm_i_8436 8437 celosin g 53236073 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O)O)O 0 SMIT08293 MOL006724 itcm_i_8437 8438 soyasaponin ii 55319-36-3 443614 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O 0 SMIT05681 TCMID_I_27565 MOL003642 itcm_i_8438 8439 1-tricosene 18835-32-0 181154 CCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCC=C 0 SMIT04170 MOL001815 itcm_i_8439 8440 dihydrocapsacine 19408-84-5 107982 CHEMBL311158 CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT19066 TCMID_I_30118 itcm_i_8440 8441 3-ene-nonanone-2 14309-57-0 5317045 CCCCC/C=C/C(=O)C 0 SMIT15243 TCMID_I_6799 itcm_i_8441 8442 latifoloside d 194660-83-8 101713135 C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O 0 SMIT08150 TCMID_I_12545 MOL006546 itcm_i_8442 8443 3Β-hydroxytanshinone iia 14610644 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H](C4(C)C)O 2 SMIT15917 TCMID_I_10736 itcm_i_8443 8444 icarside e5_qt 126176-79-2 124222263 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO 2 SMIT09953 MOL008716 itcm_i_8444 8446 scrophuloside a 11503806 CHEMBL2436433 CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)OC CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)OC 2 SMIT04978 TCMID_I_19554 MOL002795 itcm_i_8446 8447 cyanidol 523-42-2 6436083 CC(C)CCN1C=C/C(=C\C2=CC=[N+](C3=CC=CC=C23)CCC(C)C)/C4=CC=CC=C41.[I-] CC(C)CCN1C=CC(=CC2=CC=[N+](C3=CC=CC=C23)CCC(C)C)C4=CC=CC=C41.[I-] 3 SMIT02695 MOL000002 itcm_i_8447 8448 phytadiene 2437-92-5 94234 CC(C)CCCC(C)CCCC(C)CCCC(=C=C)C CC(C)CCCC(C)CCCC(C)CCCC(=C=C)C 0 SMIT03908 MOL001503 itcm_i_8448 8449 zinc02040970 142-50-7 5356544 CHEMBL561014 CC(=CCC/C(=C\CC[C@@](C)(C=C)O)/C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 SMIT02788 MOL000119 itcm_i_8449 8450 palaudine 18694-10-5 167736 COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O 3 SMIT10476 TCMID_I_16527 MOL009331 itcm_i_8450 8451 vincoside lactam_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09768 MOL008484 itcm_i_8451 8452 trans-1-methyl-2-(2'-propenyl)cyclopropane 12663407 C[C@H]1C[C@@H]1CC=C CC1CC1CC=C 0 SMIT11272 MOL010210 itcm_i_8452 8453 soyasaponin vi 143519-54-4 164453 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT12650 MOL011798 itcm_i_8453 8454 decylcyclohexane 1795-16-0 15713 CCCCCCCCCCC1CCCCC1 CCCCCCCCCCC1CCCCC1 0 SMIT08682 MOL007200 itcm_i_8454 8455 ginsenoside-rg3_qt 14197-60-5 9918693 CHEMBL398412 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT07118 MOL005343 itcm_i_8455 8456 achybidensaponin,i_qt CC6(C)CCC5(C(=O)O)CCC4(C)C(/C=C\C3C2(C)CC[C@@H](O[C@H]1OC(C(=O)O)C(O)(O)C(O)C1O)C(C)(C)[C@@H]2CCC34C)C5C6 0 SMIT13221 MOL012472 itcm_i_8456 8457 stigmasta-5 6432745 CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT18405 TCMID_I_23651 itcm_i_8457 8458 verticinone-n-oxide C[C@H]6CC[C@H]5[C@@](C)(O)[C@H]4CC[C@H]3[C@@H]2CC(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2C[C@H]3[C@@H]4C[N@+]5(O)C6 0 SMIT18163 cf_6105 TCMID_I_22416 itcm_i_8458 8459 soyasaponin v_qt 114590-20-4 91973815 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C 0 SMIT13993 MOL013329 itcm_i_8459 8460 agarotetrol(ah1) 69809-22-9 13606036 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O 2 SMIT19003 TCMID_I_25928 itcm_i_8460 8461 [(1r)-1-methoxyethyl]benzene 10776403 C[C@H](C1=CC=CC=C1)OC 1 SMIT08891 MOL007459 itcm_i_8461 8462 3β-[(α-l-arabinopyranosyl)oxy]-19α-hydroxyurs-12-en-28-oic acid 28-(6-o-galloyl-β-d-glucopyranosyl)ester C[C@@H]8CC[C@]7(C(=O)O[C@@H]2O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)CC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)C(C)(C)[C@@H]4CC[C@]56C)[C@@H]7[C@]8(C)O 1 cf_2004 itcm_i_8462 8463 1,4-cadinadiene 16728-99-7 519298 CC1CCC(C2C1=CCC(=C2)C)C(C)C CC1CCC(C2C1=CCC(=C2)C)C(C)C 0 SMIT03990 MOL001602 itcm_i_8463 8464 (s)-p-mentha-1,8-dien-7-al 18031-40-8 2724159 CHEMBL442913 CC(=C)[C@H]1CCC(=CC1)C=O CC(=C)C1CCC(=CC1)C=O 0 SMIT03701 MOL001254 itcm_i_8464 8465 isogomphreniniii COc5cc(/C=C\C(=O)OC[C@H]4O[C@@H](Oc1cc2c(cc1O)CC(C(=O)O)N2/C=C/C3=C/C(C(=O)O)=N\C(C(=O)O)C3)[C@H](O)[C@@H](O)[C@@H]4O)ccc5O 2 SMIT03924 MOL001520 itcm_i_8465 8466 polyphyllin vi itcm_i_8466 8467 baicalein TCMID_I_2102 MOL002714 itcm_i_8467 8468 triptocallic acid d 201534-09-0 44575705 CHEMBL520845 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C 0 cf_7072 TCMID_I_27099 itcm_i_8468 8469 neobaicalein 55084-08-7 124211 CHEMBL465561 COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O 3 SMIT05086 TCMID_I_40710 MOL002934 itcm_i_8469 8470 notoginsenoside r4_qt C/C(C)=C/CCC(C)(O)[C@@H]3C[C@H]4CC25CC[C@H]1C(C)(C)C(O)CCC1(C)C2CC(O)C3[C@]45C 0 SMIT13580 MOL012853 itcm_i_8470 8471 astrachrysoside a 132160-35-1 131484 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC45CC46CC[C@@]7([C@H]([C@@H](C[C@]7(C6C[C@H](C5C3(C)C)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC45CC46CCC7(C(C(CC7(C6CC(C5C3(C)C)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O)O)O)O 0 SMIT03022 MOL000413 itcm_i_8471 8473 aloeresin c_qt 98449-41-3 11972360 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT06870 MOL005052 itcm_i_8473 8474 triacetylaconine SMIT02127 TCMID_I_24422 itcm_i_8474 8475 cyasteron 17086-76-9 119444 CHEMBL494249 C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O 0 SMIT13061 MOL012288 itcm_i_8475 8476 tuberostemonine b 263870-88-8 [H][C@@]5([C@]1([H])C[C@]3([H])[C@]2([H])N1CCCC[C@]2(C)[C@H](CC)[C@]4([H])OC(=O)[C@@H](C)[C@]34C)C[C@H](C)C(=O)O5.[H] 0 SMIT10573 MOL009445 itcm_i_8476 8477 3β-[(o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid C[C@@H]8O[C@@H](O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@]5(C)[C@H]4C/C=C\3[C@@H]2CC(C)(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C6(C)C)[C@H](O)[C@@H](O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7C)[C@H]8O 0 cf_5314 itcm_i_8477 8478 luteolin-7-0-b-d-glucoside O=c4cc(c1ccc(O)c(O)c1)oc5cc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c45 3 SMIT04894 MOL002700 itcm_i_8478 8479 acteoside_qt 61276-17-3 5281800 CHEMBL231853 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT08153 MOL006549 itcm_i_8479 8480 poriferasta-7,22e-dien-3beta-ol 481-17-4 5283663 CHEMBL4538181 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03488 MOL001006 itcm_i_8480 8481 tinctorimine O=C(/C=C/c1ccc(O)cc1)\C4=C(O)\[C@@](O)([C@H]2O[C@H](O)[C@@H](O)C(CO)C2O)\C(/C(O)=C/3N[C@H](O)[C@@H](O)[C@H]3O)=C(O)/C4=O 1 SMIT04930 MOL002741 itcm_i_8481 8482 isogermacrone 5975-50-8 6453848 C/C/1=C/CC(=C(C)C)C(=O)/C=C(\CCC1)/C CC1=CCC(=C(C)C)C(=O)C=C(CCC1)C 0 SMIT06882 MOL005068 itcm_i_8482 8483 neohyacinthoside 115491-59-3 3082726 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC(C6)[C@]7([C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)C7(C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C 0 cf_710 TCMID_I_15400 itcm_i_8483 8484 (7ar)-4,4,7a-trimethyl-6,7-dihydro-5h-benzofuran-2-one 15356-74-8 6432173 CHEMBL2271637 C[C@@]12CCCC(C1=CC(=O)O2)(C)C CC1(CCCC2(C1=CC(=O)O2)C)C 0 SMIT06601 MOL004741 itcm_i_8484 8485 3Β-hydroxy-5Α-pregn-16(17)en-20-one-3-o-Β-d-xylopyranosyl(1?)-[Β-d-xylopyranosyl-(1?)]-Β-d-glucopyranosyl(1?)-[Α-l-rhamnopyranosyl(1?)]-Β-d-galactopyranoside C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09832 MOL008564 itcm_i_8485 8486 5Α-stigmasta-7,22-dien-3-one 21159864 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 SMIT17793 TCMID_I_20336 itcm_i_8486 8487 daidzein-4,7-diglucoside 53681-67-7 171292 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT05669 MOL003629 itcm_i_8487 8488 spbio_002209 6753-98-6 23204 CC1=CCC(C=CCC(=CCC1)C)(C)C CC1=CCC(C=CCC(=CCC1)C)(C)C 0 SMIT04333 MOL002014 itcm_i_8488 8489 3-oxo-skimmiarepin 5320338 C[C@]12CCC(=O)C([C@@H]1CC([C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CCC5[C@@H]6C[C@@H](OC6O)[C@H]7C(O7)(C)C)C)O)(C)C 0 cf_3068 TCMID_I_16412 itcm_i_8489 8490 8-oxabicyclo(5,1,0)octane 286-45-3 67512 C1CCC2C(O2)CC1 C1CCC2C(O2)CC1 0 SMIT01784 TCMID_I_23520 itcm_i_8490 8491 auroxanthin 27785-15-5 12299918 C/C(=C\C=C\C=C(\C=C\C=C(\C1OC2(C(=C1)C(CC(C2)O)(C)C)C)/C)/C)/C=C/C=C(/C3OC4(C(=C3)C(CC(C4)O)(C)C)C)\C CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CC(CC4(O3)C)O)(C)C 0 cf_5639 TCMID_I_2017 itcm_i_8491 8492 cuneataside c 11503277 CHEMBL376387 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O 1 SMIT14822 TCMID_I_4363 itcm_i_8492 8493 arabinose,d 10323-20-3 66308 CHEMBL500808 C([C@H]([C@H]([C@@H](C=O)O)O)O)O C(C(C(C(C=O)O)O)O)O 0 SMIT02996 MOL000382 itcm_i_8493 8494 triptofordin f3 5322133 CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5 2 SMIT05351 cf_7082 TCMID_I_21991 MOL003240 itcm_i_8494 8495 3,3'-digalloylprocyanidin 79907-44-1 124016 CHEMBL39504 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 SMIT03137 MOL000574 itcm_i_8495 8496 [10]-gingediol 5317590 CCCCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O 1 SMIT15542 cf_5060 TCMID_I_8384 itcm_i_8496 8497 chinoinin 4773-96-0 5281647 CHEMBL464825 C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O 3 SMIT06436 MOL004525 itcm_i_8497 8498 3-o[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]soyasapogenol b_qt 82793-03-1 158254 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09201 MOL007842 itcm_i_8498 8499 dihydrochelirubine 28342-26-9 440589 CHEMBL518879 CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3 CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3 3 SMIT03874 MOL001462 itcm_i_8499 8500 (z)-(is,5r)-β-pinen-10-yl-β-vicianoside CC1(C)C[C@@H]/2C[C@H]1CCC2=C\O[C@@H]4O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O 0 cf_1379 TCMID_I_17364 itcm_i_8500 8501 bnzoyimesaconitine SMIT02204 TCMID_I_24599 itcm_i_8501 8502 rhodojaponia iv 30460-34-5 442083 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O 0 SMIT19464 TCMID_I_31914 itcm_i_8502 8503 (2r,3s,4s,5r,6r)-2-[[(2r,3r,4r)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-[[(1r,2r,4s)-3,3-dimethylnorbornan-2-yl]methoxy]tetrahydropyran-3,4,5-triol CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11521 MOL010474 itcm_i_8503 8504 osmanthuside b6_qt 132625-04-8 O=C(/C=C\c1ccc(O)cc1)OC[C@@H]3O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]3O 2 SMIT08157 MOL006553 itcm_i_8504 8505 hesperidin TCMID_I_9457 MOL007930 itcm_i_8505 8506 1,3,3-trimethyl-2-oxabicyclo(2,2,2) octane 11321191 C[C@]12CC[C@H](C(=O)C1)C(O2)(C)C 0 SMIT18530 TCMID_I_24134 itcm_i_8506 8507 paryriogenin d COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09354 MOL008016 itcm_i_8507 8508 rhapontisterone 137476-71-2 11799446 CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O CC(C)C(CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O)O 0 SMIT04541 TCMID_I_18735 MOL002264 itcm_i_8508 8509 coumarin,glycoside C/C(=C/COc2c1ccoc1cc3oc(=O)ccc23)CCC(OCC4OC(O)C(O)C(O)C4O)C(C)(C)O 3 SMIT12794 TCMID_I_29389 MOL011968 itcm_i_8509 8510 dictamnoside,j CC(=O)O[C@H]3C(=O)C[C@](C)(O)C4[O+](OC(C)=O)[C@H]5CC([C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c2ccccc2)[C@]34C)C5(C)C 2 SMIT07900 TCMID_I_29650 MOL006251 itcm_i_8510 8511 xan 69-89-6 1188 CHEMBL1424 C1=NC2=C(N1)C(=O)NC(=O)N2 C1=NC2=C(N1)C(=O)NC(=O)N2 2 SMIT11720 MOL010716 itcm_i_8511 8512 cryptoflavin 30311-63-8 5376350 CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)C 0 SMIT14008 MOL013348 itcm_i_8512 8513 methylrosmarinate 99353-00-1 6479915 CHEMBL241405 COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O 2 SMIT08614 MOL007116 itcm_i_8513 8514 julibroside j18 C=C[C@](C)(O)CC/C=C(CO)/C(=O)O[C@H]%15[C@H](O)[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%14C[C@]%13(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@H](C)[C@H](OC2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]5O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O[C@@H]45)[C@H](O)CC6%12C[C@]6%11CC[C@H]%10C(C)(C)[C@@H](O[C@H]9O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]9NC(C)=O)CC[C@]%10(C)[C@H]%11C/C=C%12/[C@@H]%13CC%14(C)C)[C@@H]%15O 0 cf_2747 TCMID_I_11930 itcm_i_8514 8516 cis-linalool,oxide 5989-33-3 22310 CC1(CCC(O1)C(C)(C)O)C=C CC1(CCC(O1)C(C)(C)O)C=C 0 SMIT12949 TCMID_I_29065 MOL012151 itcm_i_8516 8517 melianoninol 136880-81-4 6438693 COC1=CC2=C(C=C1)O[C@H]([C@H]2CO)C3=C(C=C(C(=C3)O)/C=C/C=O)OC COC1=CC2=C(C=C1)OC(C2CO)C3=C(C=C(C(=C3)O)C=CC=O)OC 2 SMIT11671 TCMID_I_13663 MOL010662 itcm_i_8517 8518 isorhodeasapogenin-3-o-β-d-glucopyranoside CC1CC[C@@]7(OC1)OC6CC5C4CCC3C[C@@H](OC2OC(CO)C(O)C(O)C2O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6C7C 0 cf_6952 TCMID_I_11672 itcm_i_8518 8519 2-methyl-5-carboxymethyl-7-hydroxychromone 14429402 CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O 2 SMIT16555 TCMID_I_14213 itcm_i_8519 8520 reptoside_qt 53839-03-5 [H][C@@]3(O[C@@H]1O/C=C\[C@@]2(O)CC[C@](C)(OC(C)=O)[C@@]12C)O[C@H](CO)C[C@H](O)[C@H]3O 0 SMIT09145 MOL007770 itcm_i_8520 8521 2Α,3Β-dihydroxy-28-norurs-12,17,19(20),21-te-traen-23-oiccid 11568667 CC1=C(C2=C(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)C=C1)C 1 SMIT15125 TCMID_I_6054 itcm_i_8521 8522 sorbic acid itcm_i_8522 8523 1,2,4,6-tetra-o-galloyl-beta-d-glucopyranoside 11297287 CHEMBL449495 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT02518 TCMID_I_23351 itcm_i_8523 8524 zinc04073977 51529-11-4 9801811 CHEMBL221543 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT03848 MOL001420 itcm_i_8524 8525 militarin_qt 58139-23-4 171638 CHEMBL3902831 CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT09329 MOL007990 itcm_i_8525 8526 noricariside CC(C)(CCc2c(O)cc(O)c3c(=O)c(O)c(c1ccc(O)cc1)oc23)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 3 SMIT00637 cf_3107 TCMID_I_15752 MOL006408 itcm_i_8526 8527 julibroside j20 C=C[C@](C)(CC/C=C(CO)/C(=O)O[C@H]%13C[C@]%12(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]5O[C@H]3O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O)[C@H](O)C[C@]%11(C)/C(=C\C[C@@H]%10[C@@]9(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]9CC[C@]%10%11C)[C@@H]%12CC%13(C)C)O[C@@H]%14OC[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2748 TCMID_I_11931 itcm_i_8527 8528 6-deoxycatalpol 14729927 C1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT14991 TCMID_I_5158 itcm_i_8528 8529 albibrissinoside b 11399341 COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C(C=C4)O)OC)CO)O)O)O COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C(C=C4)O)OC)CO)O)O)O 2 cf_2730 TCMID_I_856 itcm_i_8529 8530 torachrysone-8-o-beta-d-(6'-oxayl)-glucoside COc3cc(O[C@@H]1O[C@H](COC(=O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c2c(O)c(C(C)=O)c(C)cc2c3 2 SMIT04554 TCMID_I_32078 MOL002280 itcm_i_8530 8531 normenisarine CC(/C=C/c1ccc(O)cc1)c2c(O)cc(O)c(CCO)c2O 2 SMIT05494 TCMID_I_15768 MOL003421 itcm_i_8531 8532 majoroside f4 114019-99-7 13992218 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C5C3(CCC5C(C)(C/C=C/C(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C5C3(CCC5C(C)(CC=CC(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)C 0 SMIT13408 MOL012670 itcm_i_8532 8533 (3's)-hydroxydeltoin 15491175 C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1[C@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O CC=C(C)C(=O)OC(C)(C)C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 SMIT15831 TCMID_I_9975 itcm_i_8533 8534 rheidin b 5320958 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=CC=C3O 4 SMIT04542 cf_1623 TCMID_I_18742 MOL002265 itcm_i_8534 8535 angeloylcumambrin b 82462-99-5 [H][C@@]13C/C=C(C)\[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@H](OC(=O)/C(C)=C\C)C[C@@]3(C)O 0 SMIT10124 TCMID_I_39727 MOL008917 itcm_i_8535 8536 hx 68-94-0 135398638 CHEMBL1427 C1=NC2=C(N1)C(=O)NC=N2 C1=NC2=C(N1)C(=O)NC=N2 2 SMIT04185 MOL001831 itcm_i_8536 8537 (14r)-14-methylhexadec-8-yn-1-ol 64566-18-3 10944926 CC[C@@H](C)CCCCC#CCCCCCCCO CCC(C)CCCCC#CCCCCCCCO 0 SMIT11150 MOL010079 itcm_i_8537 8538 1,3,6-trihydroxy-2-methylanthraquinone-3-o-Α-rhamnosyl-(1?)-Β-glucoside C=C[C@H]1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O 0 SMIT07798 MOL006137 itcm_i_8538 8539 lipmesaconitine SMIT01947 TCMID_I_23934 itcm_i_8539 8540 3'-o-acetylplatycodin d2_qt O=c4c(O)c(c1ccc(O)cc1)oc5cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)c(O[C@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT07690 MOL006009 itcm_i_8540 8541 kudzusapogenol b methyl ester SMIT16206 TCMID_I_12304 itcm_i_8541 8542 flavoxanthin 512-29-8 5281238 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O 0 SMIT04878 TCMID_I_7820 MOL002680 itcm_i_8542 8543 violyedoenamide 13888179 CHEMBL1099093 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O 1 SMIT18182 TCMID_I_22506 itcm_i_8543 8544 okanin 484-76-4 5281294 CHEMBL222557 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O 2 SMIT08052 TCMID_I_16014 MOL006436 itcm_i_8544 8545 periplogenin-3-o-alpha-l-rhamnopyranoside CCCCCc1ccccc1CO 1 SMIT07384 TCMID_I_31771 MOL005659 itcm_i_8545 8546 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10 21635824 CHEMBL448619 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT08139 MOL006535 itcm_i_8546 8548 filicinic acid 2065-00-1 550690 CC1(C(=CC(=CC1=O)O)O)C CC1(C(=CC(=CC1=O)O)O)C 0 SMIT04823 TCMID_I_30961 MOL002611 itcm_i_8548 8549 quercetin-3-o-galactopyranoside O=c3c(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34 3 SMIT02782 TCMID_I_30313 MOL000112 itcm_i_8549 8550 wilsonic acid C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11870 MOL010902 itcm_i_8550 8551 hederagenin-3-o-β-glucuronopyranoside CC6(C)CC[C@]5(C(=O)O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@](C)(CO)[C@@H]2CC[C@]34C)[C@H]5C6 0 cf_1566 TCMID_I_9264 itcm_i_8551 8552 bisindigotin 135545472 CHEMBL474468 C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)C\5=C6C=CC=CC6=N/C5=C\7/C(=O)C8=CC=CC=C8N7 C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)C5=C6C=CC=CC6=NC5=C7C(=O)C8=CC=CC=C8N7 5 SMIT12047 TCMID_I_30425 MOL011100 itcm_i_8552 8553 gypenoside xvi 88480-45-9 C/C(C)=C\CCC(C)(OC2OC(COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT11034 TCMID_I_25594 MOL009955 itcm_i_8553 8554 2'-o-p-coumaroylaloesin 101615763 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=COC(=O)C=C4)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C4=COC(=O)C=C4)O 3 SMIT06852 MOL005033 itcm_i_8554 8555 leoheteronone c 11603911 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)C CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)OC)C)(C)C)C 0 SMIT16271 TCMID_I_12629 itcm_i_8555 8556 27400-71-1 27400-71-1 6436632 CC(C)/C=C/C=C(/C)\C=C CC(C)C=CC=C(C)C=C 0 SMIT10933 MOL009851 itcm_i_8556 8557 3Β-[(Α-l-arabinopyranosyl)oxy]-23-hydroxy-olean-12-en-28-oicacid 28-Β-d-glucopyranos-yl ester 14101171 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O 0 SMIT14349 TCMID_I_1581 itcm_i_8557 8558 stigmastan-7-one 55331-88-9 22212744 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)CC4[C@@]3(CCCC4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)CC4C3(CCCC4)C)C)C(C)C 0 SMIT09780 MOL008497 itcm_i_8558 8559 timosaponin b iii_qt 142759-74-8 44575944 CHEMBL500730 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 SMIT06428 MOL004514 itcm_i_8559 8560 4,7-dimethoxy-5-methyl-coumarin 53377-54-1 185740 CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC 2 SMIT03606 TCMID_I_43017 MOL001137 itcm_i_8560 8561 myricetin-3-o-beta-d-glucopyranoside 19833-12-6 5318606 CHEMBL1221722 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT08704 TCMID_I_27464 MOL007227 itcm_i_8561 8562 propantheline bromide 50-34-0 9279 itcm_i_8562 8563 propyl formate 110-74-7 8073 CHEMBL2270393 CCCOC=O CCCOC=O 0 SMIT08300 MOL006732 itcm_i_8563 8564 zinc01680040 C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10944 MOL009862 itcm_i_8564 8565 pterosin o 54854-89-6 135255 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C 1 SMIT07992 TCMID_I_18136 MOL006351 itcm_i_8565 8566 3s,5r-dihydroxy -6r,7-megstigmadien-9-one C/C2=C/C[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06591 MOL004731 itcm_i_8566 8567 11-hydroxy-sec-o-beta-d-glucosylhamaudol OCC1=CC(C2=C(O1)C=C3C(C[C@@H](OOC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(C)(C)O3)=C2O)=O 2 SMIT12598 TCMID_I_29683 MOL011729 itcm_i_8567 8568 bruceantinol 53729-52-5 5281305 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT09404 TCMID_I_2661 MOL008076 itcm_i_8568 8569 3Α-hydroxytanshinone iia 14610644 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H](C4(C)C)O 2 SMIT15916 TCMID_I_10735 itcm_i_8569 8570 3Β,23-dihydroxy-lup-20(29)-ene-28-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranos-yl-(1?)-Β-d-glucopyranoside SMIT15113 TCMID_I_5951 itcm_i_8570 8571 1-o-Β-d-glucopyranosyl-(2s,3r,4 e,11 e)-2-(2'r-hydroxyhexadecenoylamino)-4,11-octa-decadiene-1,3-diol 11115230 CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCC/C=C/CCCCCC)O)O 0 SMIT15626 TCMID_I_8671 itcm_i_8571 8572 n,n-dimethyl-l-phenylalanine 17469-89-5 11830289 CN(C)[C@@H](CC1=CC=CC=C1)C(=O)O CN(C)C(CC1=CC=CC=C1)C(=O)O 1 SMIT13749 MOL013044 itcm_i_8572 8573 2,3-dihydro-5-(2-formylvinyl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-benzofuranmethanol CC(=O)C/C=C/c3cc(C)c2OC(c1ccc(O)c([OC])c1)C(CCO)c2c3.O=C(/C=C/c1ccc(O)cc1)c2ccc(O)cc2O cf_6460 itcm_i_8573 8574 leojaponin 12187536 CC1=C([C@]2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3 CC1=C(C2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3 1 SMIT03853 TCMID_I_28242 MOL001427 itcm_i_8574 8575 adenosine TCMID_I_26070 MOL011099 itcm_i_8575 8576 allo-aromadendrene 42608158 C[C@@H]1CC[C@H]2[C@@H]1C3C(C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT00981 TCMID_I_928 MOL010572 itcm_i_8576 8577 cichorioside b_qt 9970764 C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O 0 SMIT09819 MOL008547 itcm_i_8577 8578 5-hyeroxy-l-tryptophan 85479 C1=CC2=C(C(=C1)O)C(=CN2)C[C@@H](C(=O)O)N 2 SMIT19266 TCMID_I_31287 itcm_i_8578 8579 tmpea 19820 4076 CHEMBL26687 COC1=CC(=CC(=C1OC)OC)CCN COC1=CC(=CC(=C1OC)OC)CCN 1 SMIT04649 MOL002399 itcm_i_8579 8580 streptomycin c 6835-00-3 23267 CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O CNC1C(C(C(OC1OC2C(OC(C2(C=O)O)CO)OC3C(C(C(C(C3O)O)N=C(N)N)O)N=C(N)N)CO)O)O 0 SMIT06173 MOL004212 itcm_i_8580 8581 2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic 70697841 CC(=CCC1=C2C(=CC(=C1)C(=O)O)[C@@H]([C@H](O2)C(C)(C)O)O)C 1 SMIT02829 TCMID_I_26929 MOL000179 itcm_i_8581 8582 53111-25-4 53111-25-4 6428535 CC1=C[C@H]2[C@@H](CC1)C(=CCCC2(C)C)C CC1=CC2C(CC1)C(=CCCC2(C)C)C 0 SMIT07592 MOL005899 itcm_i_8582 8583 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-7h-2,4a-methanonaphthalen-7-one 23747-14-0 90971 CC1(CC(=O)C=C2C13CCC(C3)C2(C)C)C CC1(CC(=O)C=C2C13CCC(C3)C2(C)C)C 0 SMIT07597 MOL005904 itcm_i_8583 8584 (3r,6e,10s)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione 13657-68-6 6441391 C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\C CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C 0 SMIT03446 MOL000957 itcm_i_8584 8585 3-o-isobutyryl-8-methoxy-9-hydroxythymol C/C=C(C)/C(=O)Oc1cc(C)ccc1[C@](C)(CO)OC 1 SMIT16003 cf_4402 TCMID_I_11293 itcm_i_8585 8586 (1s,5r)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde 499-71-8 6432475 CC1=CC[C@@H](CC1=O)C(C)C CC1=CCC(CC1=O)C(C)C 0 SMIT03694 MOL001245 itcm_i_8586 8587 sabinol 471-16-9 42626428 CC(C)C12C[C@H](C(=C)C1C2)O CC(C)C12CC1C(=C)C(C2)O 0 SMIT07503 TCMID_I_19086 MOL005794 itcm_i_8587 8588 2,6-di(phenyl)thiopyran-4-thione 1029-97-6 11832833 C1=CC=C(C=C1)C2=CC(=S)C=C(S2)C3=CC=CC=C3 C1=CC=C(C=C1)C2=CC(=S)C=C(S2)C3=CC=CC=C3 3 SMIT09571 MOL008259 itcm_i_8588 8589 anhydrobelachinal 10742927 CHEMBL463013 CC(=CCC/C(=C/C=C/C(=C/[C@@H]1C[C@]23[C@H](CCCO[C@@H]2O1)/C(=C(/C)\C=O)/CC[C@]3(C)O)/C)/C)C CC(=CCCC(=CC=CC(=CC1CC23C(CCCOC2O1)C(=C(C)C=O)CCC3(C)O)C)C)C 0 SMIT05769 MOL003741 itcm_i_8589 8590 chaksine 486-53-3 C[C@@H]1CCC[C@H]([C@@H]2CN=C(N)N2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]3CN=C(N)N3)C(=O)OC1 0 SMIT06371 TCMID_I_3452 MOL004450 itcm_i_8590 8592 7-o-methylluteolin-6-c-beta-glucoside C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10744 MOL009645 itcm_i_8592 8593 12Β,27-dihydroxysolasodine 107484-55-9 [H][C@]46C[C@@]3([H])[C@]2([H])C/C=C\1C[C@@H](O)CC[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]3(C)[C@@]4([H])[C@H](C)C5NC[C@H](CO)C[C@H]5O6 0 SMIT08804 MOL007351 itcm_i_8593 8594 (1r,3e,7e,11r)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 19888-34-7 10704181 CHEMBL3120651 C/C/1=C\CC(/C=C/C[C@@]2([C@H](O2)CC1)C)(C)C CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C 0 SMIT13164 MOL012410 itcm_i_8594 8595 3' (s)-acetoxy-4'(r)-hydroxy-3',4'-dihydro-xanthyletin SMIT14123 TCMID_I_213 itcm_i_8595 8596 7-o-galloyl- (+) -catechin 107905 CHEMBL36327 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT18569 TCMID_I_24267 itcm_i_8596 8597 liensinine 2586-96-1 160644 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC 4 SMIT10334 TCMID_I_12792 MOL009169 itcm_i_8597 8598 balchanin 4290-13-5 188297 CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O 0 SMIT11824 MOL010843 itcm_i_8598 8599 diosgenin-3-di-Β-o-glucopyranoside 101041010 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT15186 TCMID_I_6441 itcm_i_8599 8600 mairin 472-15-1 64971 CHEMBL269277 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O 0 SMIT02858 MOL000211 itcm_i_8600 8601 oxynarcotine 483-89-6 5320347 CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 2 SMIT05673 TCMID_I_25388 MOL003633 itcm_i_8601 8602 quercetin-3-o-Β-d-glucuronide O=c3c(O[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34 3 SMIT03485 MOL001001 itcm_i_8602 8603 tetrahydrofuroguaiacin b 13870572 CHEMBL1170325 C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 SMIT10424 TCMID_I_27168 MOL009264 itcm_i_8603 8604 (1r)-(-)-thuj-3-ene 3917-48-4 637518 CC1=CC[C@]2([C@@H]1C2)C(C)C CC1=CCC2(C1C2)C(C)C 0 SMIT09490 MOL008169 itcm_i_8604 8605 5-propyl-2-thiouracil 2954-52-1 3002043 CCCC1=CNC(=S)NC1=O CCCC1=CNC(=S)NC1=O 1 SMIT04478 MOL002183 itcm_i_8605 8606 (25r)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-d-glucopyranosyl-(1->3)-beta-d-galactopyranosyl-(1->2)-[beta-d-xylopyranosyl-(1->3)]-beta-d-glucopyranosyl-(1->4)-beta-d-galactopyranoside 11024-24-1 6537502 CHEMBL509531 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 0 SMIT11297 MOL010235 itcm_i_8606 8607 geniposide TCMID_I_8275 MOL012516 itcm_i_8607 8608 ardisianoside k 932018-37-6 16109778 CHEMBL374345 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@@H]9[C@@H](O9)[C@@]1([C@H]8C[C@@](CC1)(C)CO)CO)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(C9C(O9)C1(C8CC(CC1)(C)CO)CO)C)C)C)CO)O)O)O)O)O 0 SMIT11896 TCMID_I_26131 MOL010933 itcm_i_8608 8609 raddeanin a 89412-79-3 174742 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O 0 SMIT03114 TCMID_I_18501 MOL000543 itcm_i_8609 8610 5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4h)-benzofuranone 13341-72-5 CC1CCC2=C(C)C(=O)OC2C1 0 SMIT12448 MOL011568 itcm_i_8610 8611 muscone 541-91-3 10947 CC1CCCCCCCCCCCCC(=O)C1 CC1CCCCCCCCCCCCC(=O)C1 0 SMIT19595 TCMID_I_15121 itcm_i_8611 8612 rubrofusarin,triglucoside CC(=O)O[C@@H]5CC[C@]4(C)C3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]5(C)C(=O)O 0 SMIT08098 TCMID_I_29718 MOL006490 itcm_i_8612 8613 gypinoside lxvii_qt C/C(C)=C\CCC(O)(CO)C1CCC2(C)C1CCC5C2(C)CCC4C(C)(C)C(OC3OC(CO)C(O)C(O)C3OCOC(CO)C(O)C(O)C(C)O)CCC45C=O 0 SMIT11068 MOL009989 itcm_i_8613 8614 sennoside e 792907-49-4 73425506 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C(=O)O)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)COC(=O)C(=O)O)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT04552 TCMID_I_30570 MOL002278 itcm_i_8614 8615 norhygrine 15250836 CC(=O)C[C@H]1CCCN1 CC(=O)CC1CCCN1 0 SMIT04385 TCMID_I_33095 MOL002076 itcm_i_8615 8616 methyl 2Α,3Α,24-trihydroxyoleana-11,13(18)-dien-28-oate 21594193 C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)OC)(C)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C 0 SMIT16734 TCMID_I_14777 itcm_i_8616 8617 erocarpine SMIT01785 TCMID_I_23524 itcm_i_8617 8618 o-methylanisole 578-58-5 33637 CC1=CC=CC=C1OC CC1=CC=CC=C1OC 1 SMIT09894 MOL008650 itcm_i_8618 8619 mgl 709-50-2 445238 CHEMBL132186 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O COC1C(C(C(C(O1)CO)O)O)O 0 SMIT03794 MOL001356 itcm_i_8619 8620 (8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT09842 MOL008575 itcm_i_8620 8621 1-ketoisocryptotanshinone 102185096 C[C@@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4=O)(C)C 1 SMIT00895 TCMID_I_12200 MOL007040 itcm_i_8621 8622 (e)-2-[(3s,6's,7's,8'as)-6'-ethyl-2-keto-spiro[indoline-3,1'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester 6877-32-3 10475115 CHEMBL1909424 CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT09760 MOL008473 itcm_i_8622 8623 wln: qr dg 106-48-9 4684 CHEMBL57053 C1=CC(=CC=C1O)Cl C1=CC(=CC=C1O)Cl 1 SMIT08921 MOL007505 itcm_i_8623 8624 butoxysuccinic acid C[C@@]1(C)[C@@H]2CC/C(=C\O)C1C2 0 SMIT07250 MOL005502 itcm_i_8624 8625 bis[(2s)-2-ethylhexyl] benzene-1,2-dicarboxylate 117-81-7 8343 CHEMBL1242017 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC 1 SMIT03895 MOL001490 itcm_i_8625 8626 (4-hydroxy-3-methoxyphenyl)methyl (e)-8-methylnon-6-enoate 205687-01-0 9839519 CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC CC(C)C=CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC 1 SMIT09927 MOL008686 itcm_i_8626 8627 periploside c 132967490 CHEMBL4213119 C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)OCO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)OCO7)O)C)C)OC 0 cf_5627 TCMID_I_16950 itcm_i_8627 8628 (5r)-5-isopropyl-2-methyl-1-cyclohex-2-enone 499-71-8 6432475 CC1=CC[C@@H](CC1=O)C(C)C CC1=CCC(CC1=O)C(C)C 0 SMIT06541 MOL004656 itcm_i_8628 8629 astibin SMIT01718 TCMID_I_23361 itcm_i_8629 8630 cuscutic resinoside a 56940687 CCC[C@]1(CCCCCCCCCC(=O)OC2[C@H](O1)OC([C@@H](C2O[C@H]3C(C([C@H](C(O3)C)O)O)O)OC(=O)[C@H](C)[C@@H](C)O)C)C CCCC1(CCCCCCCCCC(=O)OC2C(C(C(OC2O1)C)OC(=O)C(C)C(C)O)OC3C(C(C(C(O3)C)O)O)O)C 0 cf_5264 itcm_i_8630 8631 fraxidin 525-21-3 3083616 CHEMBL2334351 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC 2 SMIT12607 TCMID_I_7942 MOL011742 itcm_i_8631 8632 chloroicosane 42217-02-7 39150 CCCCCCCCCCCCCCCCCCCCCl CCCCCCCCCCCCCCCCCCCCCl 0 SMIT07227 MOL005475 itcm_i_8632 8633 gancaonin f 5317482 CC1(C=CC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C CC1(C=CC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C 4 cf_2343 TCMID_I_8138 itcm_i_8633 8634 chrysin-7-o-Β-d-glucuronide O=C(O)C4O[C@H](Oc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3)CC(O)C4O 3 SMIT13762 MOL013063 itcm_i_8634 8636 protocatechuic aldehyde O=C3c1c(O)cc(O)cc1OC(c2cc(O)cc(O)c2)C3O.O=C3c1c([OC])cc(O)cc1OC(c2cc(O)cc(O)c2)C3O.[H2O] SMIT02463 cf_6451 TCMID_I_17954 itcm_i_8636 8637 choerospondin 81202-36-0 157745 CHEMBL453552 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O 2 cf_2425 TCMID_I_3574 itcm_i_8637 8638 (z)-3-[2-[(e)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]acrylic acid 11602092 C1=CC(=C(C=C1/C=C/C2=C(C=CC(=C2O)O)/C=C\C(=O)O)O)O 2 SMIT08629 MOL007140 itcm_i_8638 8639 m-anisidine 536-90-3 10824 CHEMBL1500995 COC1=CC=CC(=C1)N COC1=CC=CC(=C1)N 1 SMIT10069 MOL008850 itcm_i_8639 8641 quercetin-3-o-beta-d-glu 22688-79-5 5274585 CHEMBL520546 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O 3 SMIT05154 MOL003010 itcm_i_8641 8642 chrysosplenol 14965-20-9 5280699 CHEMBL491366 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC 3 SMIT08842 TCMID_I_3623 MOL007395 itcm_i_8642 8643 licorice-saponin g2_qt C/C1=C/C=C(C(C)C)\CC/C(C)=C\CC/C(C)=C/CC1 0 SMIT06738 MOL004893 itcm_i_8643 8644 3,7-dimethyl-5-indanecarboxylic acid CC[C@H]3C(=O)[C@@H](C)[C@H]4C2C(O)C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT06260 MOL004321 itcm_i_8644 8645 kaurenoic acid 6730-83-2 73062 CHEMBL489140 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O 0 SMIT13807 TCMID_I_23286 MOL013110 itcm_i_8645 8646 4,6-dimethyl dodecane CCCCCC[C@H](C)C[C@@H](C)CCC 0 SMIT15165 cf_4752 TCMID_I_6342 itcm_i_8646 8647 24-acetoxy-15,16-seco-cycloart-7-en 3-o-xyloside CC(=O)O[C@H]([C@H]6C[C@@H](C)[C@H]([C@@]5(C)CC[C@@]14C[C@@]13CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]3C/C=C4/[C@]5(C)C(=O)O)C(=O)O6)C(C)(C)O 0 cf_5032 itcm_i_8647 8648 (3ar,4r,6z,10z,11ar)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-2-one 6750-25-0 5281460 CHEMBL485296 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2 CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2 0 SMIT03161 MOL000603 itcm_i_8648 8649 1,3-dimethoxy-2-o-beta-xylo-pyranosyl-5-o-beta-glucopyranosyl-benzene_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08750 MOL007282 itcm_i_8649 8650 11alpha-methoxysaikosaponin f_qt O[C@H]1CC[C@@]([C@H]([C@@H](OC)C=C2[C@]34C[C@H](O)[C@]5(CO)[C@H]2CCCC5)[C@@]3(C4C)CC6)(C)[C@@H]6C1(C)C 0 SMIT12565 MOL011696 itcm_i_8650 8651 1-isobutyl-2,5-dimethylcyclohexylamine CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10629 MOL009507 itcm_i_8651 8652 magnesium carbonate 546-93-0 11029 TCMID_I_23323 itcm_i_8652 8653 jujubasaponin v_qt C/C(C)=C\CC6O[C@]15CC4(CO1)C(CCC3C2(C)CCC(O)C(C)(C)C2CCC34C)C5C6(C)O 0 SMIT13695 MOL012986 itcm_i_8653 8654 hendecynoic acid 2777-65-3 31039 C#CCCCCCCCCC(=O)O C#CCCCCCCCCC(=O)O 0 SMIT13499 MOL012768 itcm_i_8654 8655 zinc02140511 475-20-7 1796220 CHEMBL519092 C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(C)C CC1(CCCC2(C3C1C(C2=C)CC3)C)C 0 SMIT12425 MOL011544 itcm_i_8655 8656 11-hexadecenoic acid 2271-34-3 5312414 CCCC/C=C\CCCCCCCCCC(=O)O CCCCC=CCCCCCCCCCC(=O)O 0 SMIT01246 TCMID_I_9493 MOL012367 itcm_i_8656 8657 (e)-aldosecologanin 471271-55-3 45783101 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(/C=O)\[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=COC(C(C1CC=C(C=O)C2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C=C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT14223 TCMID_I_878 itcm_i_8657 8658 forsythialan b 44453332 CHEMBL404194 COC1=C(C=C(C=C1)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=CC(=C3)OC)O)OC COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC(=CC(=C3)OC)O)OC 2 SMIT05394 MOL003298 itcm_i_8658 8659 14-acetoxy-7beta-(3-ethyl crotonoyloxy)notonlpetranone [H][C@@]8(O[C@H]6[C@H](O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@]([H])(O[C@H]5CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC(=O)[C@]3([H])[C@@]([H])([C@@](C)(O)CC(=O)/C=C(C)\C)CC[C@]34C)C5(C)C)[C@@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@H](C)[C@H](O)C[C@H]8O 0 SMIT11080 MOL010001 itcm_i_8659 8660 (4as,8ar)-3-isopropylidene-8a-methyl-5-methylene-2-decalinone 54707-47-0 13986100 CC(=C1C[C@H]2C(=C)CCC[C@@]2(CC1=O)C)C 0 SMIT10201 MOL009006 itcm_i_8660 8661 1,1'-bis(2,6-dihydroxy-3-acetyl-4-methoxy-phenyl)methane 21591953 CC(=O)OC1=C(C=C(C=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)OC(=O)C)OC)OC 2 SMIT14486 TCMID_I_2442 itcm_i_8661 8662 n-methylisopelletierine 18747-42-7 86786 CC(=O)CC1CCCCN1C CC(=O)CC1CCCCN1C 0 SMIT02435 TCMID_I_25143 itcm_i_8662 8663 fragransol c 14018335 CC1C(OC2=C1C=C(C=C2OC)/C=C/CO)C3=CC(=C(C=C3)OC)OC CC1C(OC2=C1C=C(C=C2OC)C=CCO)C3=CC(=C(C=C3)OC)OC 2 SMIT15416 TCMID_I_7932 itcm_i_8663 8664 octanal TCMID_I_15963 itcm_i_8664 8665 yinyanghuo d 174286-25-0 5315396 CHEMBL229671 CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C 3 SMIT06313 TCMID_I_22895 MOL004385 itcm_i_8665 8666 13-tetradecenal 85896-31-7 522841 C=CCCCCCCCCCCCC=O C=CCCCCCCCCCCCC=O 0 SMIT12723 TCMID_I_37977 MOL011881 itcm_i_8666 8667 gypenoside xlv 94729-05-2 C/C(C)=C/CCC(C)(OC2OC(COC1OC(C)C(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CC(O)C(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C5CCC67C 0 SMIT11030 TCMID_I_9153 MOL009950 itcm_i_8667 8668 semialaticacid 10463555 CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C5=CC=C(C=C5)NCC6=CN=C7C(=N6)C(=O)N=C(N7)N 3 SMIT17662 TCMID_I_19678 itcm_i_8668 8669 ginsenosidera1 100941542 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)C 0 SMIT15569 TCMID_I_8419 itcm_i_8669 8670 tridecanone 593-08-8 11622 CHEMBL480097 CCCCCCCCCCCC(=O)C CCCCCCCCCCCC(=O)C 0 SMIT05985 MOL003993 itcm_i_8670 8671 [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate 6926-14-3 9978650 CHEMBL523290 CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C 0 SMIT09127 MOL007749 itcm_i_8671 8672 itraconazole 84625-61-6 3793 CHEMBL64391 CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl 5 SMIT07987 MOL006346 itcm_i_8672 8673 2,3-dihydroxymethyl-4-(3',4'-dimethoxyphenyl)-γ-butyrolactone COc2ccc([C@@H]1OC(=O)[C@@H](CO)[C@H]1CO)cc2OC 1 cf_3773 TCMID_I_6028 itcm_i_8673 8674 3Β-acetyl-20,25-epoxydammarane-24Α-ol SMIT14137 TCMID_I_386 itcm_i_8674 8675 shikodonin 66548-00-3 442085 C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O 0 SMIT12027 TCMID_I_19796 MOL011075 itcm_i_8675 8676 mudanpioside-h_qt 2 CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT08830 MOL007382 itcm_i_8676 8677 4'-o-methylpuerarin 5319486 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT16704 TCMID_I_14698 itcm_i_8677 8678 3β-[(α-l-arabinopyranosyl)oxy]urs-12,18-dien-28-oic acid C/C6=C/1OC(=O)[C@]1(CC[C@]5(C)/C=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]3CC[C@]45C)CC[C@H]6C 0 cf_2006 itcm_i_8678 8679 pandamine 10233-81-5 442576 CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C(CNC(=O)C(NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C 2 SMIT07152 TCMID_I_16590 MOL005380 itcm_i_8679 8680 ethyl disulfide 110-81-6 8077 CCSSCC CCSSCC 0 SMIT10088 MOL008874 itcm_i_8680 8681 zhonghualiaoine 1 CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10850 MOL009766 itcm_i_8681 8682 2h-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro- C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11943 MOL010984 itcm_i_8682 8683 subericacid 505-48-6 10457 CHEMBL1162491 C(CCCC(=O)O)CCC(=O)O C(CCCC(=O)O)CCC(=O)O 0 SMIT17816 TCMID_I_20423 itcm_i_8683 8684 siraitic acid c C/C(=C\CC[C@@H](C)[C@H]3CC[C@@]4(C)[C@@H]2CC/C1=C(C)/C(=O)CC[C@@H]1[C@H]2C(=O)C[C@]34C)C(=O)O 0 SMIT11179 cf_3963 TCMID_I_31935 MOL010108 itcm_i_8684 8685 sonchifolinin b C=CC(C)(O)CC/C=C(C)/C(=O)OCC%12O[C@@H](OC(=O)[C@]17CC[C@@](C)(C)C[C@H]1C/C6=C/CC5[C@@]4(C)CC[C@H](O[C@@H]3OC(COCOC[C@H](O)[C@@H](O)[C@@H](C)O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@@H](O)C3O)[C@@](C)(C)C4CC[C@@]5(C)[C@]6(C)C[C@H]7O)C(O[C@@H]%11OC%10OC8[C@@H](OC[C@@H](O)[C@H]8OC9OC[C@@H](O)[C@@H](O)[C@@H]9O)OC%10[C@H](O)[C@@H]%11O)[C@H](O)C%12O.Oc1ccc(/C=C/[COO])cc1O cf_6455 itcm_i_8685 8686 unii-kki91p85ge itcm_i_8686 8687 stemoninine b CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10563 MOL009433 itcm_i_8687 8688 bicetyl 544-85-4 11008 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT04242 MOL001894 itcm_i_8688 8689 (+)-epiexcelsin 51020-09-8 489948 COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6 COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6 2 SMIT03526 MOL001047 itcm_i_8689 8690 eg 37221-95-7 OCCO 0 SMIT11826 MOL010847 itcm_i_8690 8691 lyso-phosphatidylcholine TCMID_I_38394 itcm_i_8691 8692 16-oxo-8(17),13-labdadiene-15,19-dioicacid 26112969 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)O[C@@H]3O)(C)C(=O)O 0 SMIT17038 TCMID_I_16355 itcm_i_8692 8693 黄酮甿31512-06-8 44258739 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O 3 SMIT18795 TCMID_I_25178 itcm_i_8693 8694 phaseolinisoflavan 40323-57-7 4484952 CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C 2 SMIT06682 MOL004833 itcm_i_8694 8695 medicarpin 32383-76-9 336327 CHEMBL238845 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O 2 SMIT04783 TCMID_I_32989 MOL002565 itcm_i_8695 8696 homogentisic acid 451-13-8 780 C1=CC(=C(C=C1O)CC(=O)O)O C1=CC(=C(C=C1O)CC(=O)O)O 1 SMIT02505 TCMID_I_9607 itcm_i_8696 8697 cepharanone a 55610-00-9 148745 CHEMBL603073 C1OC2=C(O1)C3=C4C(=C2)C(=O)NC4=CC5=CC=CC=C53 C1OC2=C(O1)C3=C4C(=C2)C(=O)NC4=CC5=CC=CC=C53 3 SMIT08503 MOL006976 itcm_i_8697 8698 (+)-pinoresinol TCMID_I_39004 itcm_i_8698 8699 alpha-formyl-alpha-terthrenyl 454742 CHEMBL91933 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C=O 3 SMIT02030 TCMID_I_24160 itcm_i_8699 8700 13-o-tigloylphorbol-20-linoleate 250268-54-3 6451044 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)/C(=C/C)/C CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2C3C(C3(C(C(C2(C4C=C(C(=O)C4(C1)O)C)O)C)O)OC(=O)C(=CC)C)(C)C 0 cf_280 TCMID_I_21365 itcm_i_8700 8701 schizotenuin a 144608-09-3 46224244 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C(=C2)O)OC(=C3C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C(=C2)O)OC(=C3C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O 5 SMIT17629 cf_3421 TCMID_I_19495 MOL011869 itcm_i_8701 8702 kulactone 22611-36-5 15560423 CHEMBL464664 CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C CC(=CCCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)C 0 SMIT04516 TCMID_I_12324 MOL002228 itcm_i_8702 8703 cornusiin g 102061533 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OCC9C(C(C(C(O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O 9 SMIT14758 TCMID_I_4065 MOL005507 itcm_i_8703 8704 segetoside j CC[C@H]7O[C@@H](Oc6ccc(c5cc(=O)c4c(O)c([C@@H]2O[C@H](COC(=O)CCc1ccc(O)c(OC)c1)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)cc4o5)cc6)[C@H](O)[C@@H](O)[C@@H]7O 4 SMIT17651 cf_5280 TCMID_I_19652 itcm_i_8704 8705 oroxindin 51059-44-0 3084961 CHEMBL464732 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O 3 SMIT13766 MOL013068 itcm_i_8705 8706 kushenol,t 52483-01-9 12146484 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O 2 SMIT08209 TCMID_I_28847 MOL006623 itcm_i_8706 8707 cuminal 122-03-2 326 CHEMBL161577 CC(C)C1=CC=C(C=C1)C=O CC(C)C1=CC=C(C=C1)C=O 1 SMIT03460 TCMID_I_34401 MOL000974 itcm_i_8707 8708 2-methyl-6-propyldodecane 55045-08-4 545626 CCCCCCC(CCC)CCCC(C)C CCCCCCC(CCC)CCCC(C)C 0 SMIT13378 MOL012639 itcm_i_8708 8709 20-(r)-ginsenoside-rg2 80952-72-3 75412551 CHEMBL3357159 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT12346 TCMID_I_25709 MOL011449 itcm_i_8709 8710 periplogenin-3-o-alpha-l-rhamnopyranoside_qt O=[N+](O)[C@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@@H](O)[C@H]12 0 SMIT07385 MOL005660 itcm_i_8710 8711 acetyloleanoic acid 11762805 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)C 0 SMIT02693 TCMID_I_26090 itcm_i_8711 8712 machiline 15548-30-8 281691 CHEMBL453291 COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O 2 SMIT08686 MOL007207 itcm_i_8712 8714 paeoniflorin_qt 23180-57-6 442534 CHEMBL4303209 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O 1 SMIT04267 MOL001925 itcm_i_8714 8715 (25s)-samogenin 3-o-β-d-glucopyranosyl (1->2)-β-d-galactopyranoside C[C@@H]9CC[C@@]8(O[C@H]7C[C@H]6[C@@H]5CC[C@@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]23)[C@@H](O)C[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C)C(C)O9 0 cf_5662 itcm_i_8715 8716 izalpinin 480-14-8 5318691 CHEMBL464966 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O 3 SMIT09807 TCMID_I_11803 MOL008534 itcm_i_8716 8717 daturameteloside n CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT12402 MOL011517 itcm_i_8717 8718 wln: t5oj bvo1 611-13-2 11902 COC(=O)C1=CC=CO1 COC(=O)C1=CC=CO1 1 SMIT04464 MOL002167 itcm_i_8718 8720 matsukaze lactone 3153-73-9 5319307 CHEMBL1877565 COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC 4 SMIT05671 TCMID_I_13600 MOL003631 itcm_i_8720 8721 cimicifuga glycoside itcm_i_8721 8722 ginsenoyne a 139163-34-1 5317632 C=CCCCCCC1C(O1)CC#CC#CC(C=C)O C=CCCCCCC1C(O1)CC#CC#CC(C=C)O 0 SMIT07125 cf_4655 TCMID_I_8447 MOL005351 itcm_i_8722 8723 6'-o-cinnamoylharpagirle_qt 2 C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT09056 MOL007668 itcm_i_8723 8724 o-methoxycinnamaldehyde 1504-74-1 641298 CHEMBL83159 COC1=CC=CC=C1/C=C/C=O COC1=CC=CC=C1C=CC=O 1 SMIT05589 MOL003530 itcm_i_8724 8725 picfeltarraegenin ii 5458930 CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C5(C(=O)C=C(O5)C(C)(C)O)C)O)C)C)C)O)C 0 cf_3702 TCMID_I_17275 itcm_i_8725 8726 gypenoside xii 80321-64-8 C/C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C2CCC7(C)C2C(O)CC6C5(C)CCC(OC4OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C4O)C(C)(C)C5CCC67C 0 SMIT11018 TCMID_I_9131 MOL009938 itcm_i_8726 8727 nickel TCMID_I_33755 itcm_i_8727 8728 decursin 5928-25-6 442126 CHEMBL481658 CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C 2 SMIT13775 TCMID_I_4861 MOL013077 itcm_i_8728 8729 cajinin 32884-36-9 5281706 CHEMBL469630 COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O 3 SMIT03090 TCMID_I_2931 MOL000502 itcm_i_8729 8730 (25s)-26-o-Β-d-glucopyranosyl-22-hydroxy-5Β-furostane-3Β,26-diol 3-o-Β-d-glucopy-ranosyl-(1?)-o-Β-d-galactopyranoside 124928673 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 SMIT15624 TCMID_I_8669 itcm_i_8730 8731 futokadsurin b 9548905 C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 2 SMIT15428 TCMID_I_8037 itcm_i_8731 8732 procurcumadiol 129673-90-1 102056122 CC1=CC(=O)C(=C(C)C)C[C@]2(C1CC[C@]2(C)O)O 0 SMIT00434 TCMID_I_17860 MOL000960 itcm_i_8732 8733 3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-galactopyranosyl-25(s)-spirost-5(6)-en-3beta-ol C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11437 MOL010384 itcm_i_8733 8734 methyl oenanthate SMIT02234 TCMID_I_24671 itcm_i_8734 8735 (1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol 50-14-6 5280793 CHEMBL1536 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C 0 SMIT03670 MOL001220 itcm_i_8735 8736 aspidinin 19489-48-6 633694 CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O 0 SMIT04819 TCMID_I_1896 MOL002607 itcm_i_8736 8737 21-methyl tricosanoic acid 36332-96-4 5312324 CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT00896 TCMID_I_14762 MOL007610 itcm_i_8737 8738 neotigogenin-3-o-β-d-glucopyranosyl(1->4)-o-[α-l-rhamnopyranosyl(1->6)]-β-d-galactopyranoside C[C@H]1CC[C@@]9(OC1)O[C@H]8C[C@H]7[C@H]6CC[C@H]5[C@@H](O[C@@H]4O[C@H](COC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]4O)CCC[C@]5(C)[C@@H]6CCC7(C)C8[C@@H]9C 0 cf_318 itcm_i_8738 8739 pueroside SMIT18400 TCMID_I_23622 itcm_i_8739 8740 20-hydroxy-11-oxomogroside i a1 C1[C@@H](C(C2=CC[C@@H]3[C@]([C@@]2(C1)C)(C(=O)C[C@]1([C@]3(CC[C@@H]1[C@](C)(CC[C@H](C(C)(C)O)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO)O)C)C)C)(C)C)O SMIT11155 MOL010084 itcm_i_8740 8741 chloroethyl acetate 542-58-5 10959 CHEMBL296237 CC(=O)OCCCl CC(=O)OCCCl 0 SMIT13612 MOL012886 itcm_i_8741 8742 beta-boswellic,acid 631-69-6 168928 CHEMBL267225 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C 0 SMIT03715 TCMID_I_29373 MOL001268 itcm_i_8742 8743 phelloside 102076744 CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 SMIT17164 TCMID_I_17064 itcm_i_8743 8744 (s)-tropic acid 16202-15-6 785356 C1=CC=C(C=C1)[C@@H](CO)C(=O)O C1=CC=C(C=C1)C(CO)C(=O)O 1 SMIT12415 MOL011534 itcm_i_8744 8745 1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4z-pentadienyl]piperidine 30511-76-3 1548913 C1CCN(CC1)C(=O)/C=C\C=C\C2=CC3=C(C=C2)OCO3 1 SMIT17042 TCMID_I_16374 itcm_i_8745 8746 (3r,20s)-3,20-dihydroxydammar- 24-ene C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@@H](C)[C@](C)(C)C2CC[C@]34C 0 SMIT03607 MOL001138 itcm_i_8746 8747 phaseollidin 37831-70-2 119268 CHEMBL508534 CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C 2 SMIT03057 MOL000457 itcm_i_8747 8748 Γ-heptalactone 7742 CHEMBL365316 CCCC1CCC(=O)O1 0 SMIT15726 TCMID_I_9401 itcm_i_8748 8750 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-napthalenone 55263459 C[C@@]12CCCC=C1C(C(=O)CC2)(C)C 0 SMIT12440 MOL011560 itcm_i_8750 8751 7,11-dimethyl-3-methylethenyl-1,6,10-dodecatriene C/C(CC/C=C(C)\C)=C/CC[C@H](/C=C\C=C)C 0 SMIT13178 MOL012425 itcm_i_8751 8752 triptotin a 15409553 CC(C)C1=C[C@@]2(C3=C(C1=O)CC[C@@H]4[C@@]3([C@@H](CC5=C4COC5=O)OO2)C)O CC(C)C1=CC2(C3=C(C1=O)CCC4C3(C(CC5=C4COC5=O)OO2)C)O 0 SMIT18080 TCMID_I_22003 itcm_i_8752 8753 veratric acid 34152 7121 CHEMBL118903 COC1=C(C=C(C=C1)C(=O)O)OC COC1=C(C=C(C=C1)C(=O)O)OC 1 SMIT08744 MOL007276 itcm_i_8753 8754 3-octenoic acid 1577-19-1 5282716 CCCC/C=C/CC(=O)O CCCCC=CCC(=O)O 0 SMIT11854 MOL010880 itcm_i_8754 8755 polyporusterone e 44575602 CHEMBL479334 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@H]5[C@@H](O5)[C@H](C)C(C)C CC(C)C(C)C1C(O1)C(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O 0 SMIT17278 TCMID_I_17655 MOL000820 itcm_i_8755 8756 22-hydroxyhopan-3-one 1981-81-3 21582894 C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(C)(C)O CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C 0 SMIT07998 MOL006359 itcm_i_8756 8757 3Β-[(Α-l-arabinopyranosyl)oxy]-19Α-hydroxy-olean-12-en-28-oicacid 28-Β-d-glucopyranos-yl ester 71609288 CHEMBL4060751 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT14348 TCMID_I_1580 itcm_i_8757 8758 tri-o-methylnorbergenin 33815-57-5 44584185 CHEMBL517636 COC1=C(C(=C2[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC(=O)C2=C1)OC)OC COC1=C(C(=C2C3C(C(C(C(O3)CO)O)O)OC(=O)C2=C1)OC)OC 1 SMIT11933 TCMID_I_26125 MOL010974 itcm_i_8758 8759 6-o-p-coumaroylajugol O[C@@]1([C@@H]2[C@H]([C@H](OC(=O)/C=C\C3=CC=C(O)C(=C3)OC)C1)C=CO[C@H]2O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO)C SMIT05748 TCMID_I_4144 MOL003718 itcm_i_8759 8760 13-epicorynoline 18797-79-0 177014 CHEMBL4126384 C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O 2 SMIT09889 MOL008638 itcm_i_8760 8761 1,2,4-triethylbenzene 877-44-1 13415 CCC1=CC(=C(C=C1)CC)CC CCC1=CC(=C(C=C1)CC)CC 1 SMIT07318 MOL005587 itcm_i_8761 8762 myricetin-3-o-beta-d-(6'-o-galloyl)-glucopyranoside C=C[C@H]3[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O/C=C\2C(=O)N4C(C[C@H]23)OCC4C(=O)O 0 SMIT07760 MOL006084 itcm_i_8762 8763 oleanolic acid 3-o-β-d-glucopyranosyl(1->4)-β-d-ribopyranosyl(1->3)-α-l-rhamnopyranosyl(1->2)-α-l-arabinopyranoside C[C@@H]9O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@]5(C)[C@H]4C/C=C\3[C@@H]2CC(C)(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C6(C)C)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]8O)[C@H]9O 0 cf_5299 itcm_i_8763 8764 uncarinicacid e SMIT18127 TCMID_I_22196 itcm_i_8764 8765 (5r)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 23513-14-6 442793 CHEMBL402978 CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT08491 MOL006960 itcm_i_8765 8766 norkurarinone 97938-30-2 72936 CHEMBL243148 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 SMIT16916 TCMID_I_15761 itcm_i_8766 8767 15-epileoheteronone e 101774203 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)C CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)C 0 SMIT15261 TCMID_I_6944 itcm_i_8767 8768 coumaperine 76733-91-0 10131321 CHEMBL4061010 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC=C(C=C2)O C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O 1 SMIT05023 MOL002852 itcm_i_8768 8769 dodecenoicacid 5312377 CCCCCC/C=C/CCCC(=O)O 0 SMIT15205 TCMID_I_6543 itcm_i_8769 8770 xyloidone 15297-92-4 72734 CHEMBL272253 CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C 1 SMIT07833 MOL006174 itcm_i_8770 8771 alisol cmonoacetate 14036813 CHEMBL4441811 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O 0 SMIT14230 TCMID_I_896 itcm_i_8771 8772 (+)-epipinoresinol-4'-o-d-glucoside COc5cc(C3OC[C@]4(c2ccc(OCC1OC(CO)[C@H](O)[C@@H](O)C1O)c(OC)c2)C[C@H]3CO4)ccc5O 2 SMIT05389 MOL003292 itcm_i_8772 8773 4-methyltridecane 26730-12-1 117325 CCCCCCCCCC(C)CCC CCCCCCCCCC(C)CCC 0 SMIT10320 MOL009151 itcm_i_8773 8774 hordatine 7073-64-5 45485025 CHEMBL567589 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O 2 SMIT18575 TCMID_I_24290 itcm_i_8774 8775 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2r,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone 3681-93-4 5280441 CHEMBL487417 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 3 SMIT10100 MOL008889 itcm_i_8775 8776 lcamphor 197100 CC1(C2CCC1(C(=O)C2)C)C.C1=CC=C(C=C1)O 1 SMIT18720 TCMID_I_24881 itcm_i_8776 8777 pellitorin 18836-52-7 5318516 CHEMBL271242 CCCCC/C=C/C=C/C(=O)NCC(C)C CCCCCC=CC=CC(=O)NCC(C)C 0 SMIT04003 TCMID_I_26861 MOL001618 itcm_i_8777 8778 viscidulin iii-6'-o-Β-d-glucopyranoside SMIT18183 TCMID_I_22518 itcm_i_8778 8779 tetraneurin a 22621-72-3 174868 CHEMBL374816 CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C CC(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C 0 SMIT04595 TCMID_I_21191 MOL002333 itcm_i_8779 8780 isookanin-7-o-Β-d-glucoside 101781 CHEMBL1405715 C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT16053 TCMID_I_11570 itcm_i_8780 8781 zinc02031653 625-31-0 12247 CC(CC=C)O CC(CC=C)O 0 SMIT04765 MOL002546 itcm_i_8781 8782 6-ethyl-2,5-dihydroxy-1,4-naphthoquinone C=CCc1cccc(O)c1C 1 SMIT07244 MOL005495 itcm_i_8782 8783 isomeramazin 1088-17-1 473252 CHEMBL1718459 CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC 2 SMIT16049 TCMID_I_11531 itcm_i_8783 8784 n-norarmepavine 317405 CHEMBL510363 COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC 2 SMIT16898 TCMID_I_15704 itcm_i_8784 8785 trichostachine 25924-78-1 636537 CHEMBL1087296 C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 1 SMIT05035 MOL002865 itcm_i_8785 8786 arsenic(ii) sulfide itcm_i_8786 8787 petroselic acid 593-39-5 5281125 CHEMBL3139878 CCCCCCCCCCC/C=C\CCCCC(=O)O CCCCCCCCCCCC=CCCCCC(=O)O 0 SMIT07775 TCMID_I_23700 MOL006105 itcm_i_8787 8788 sophoraponicin 30142-39-3 44257440 C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 2 SMIT01816 TCMID_I_23593 itcm_i_8788 8789 sanleng acid 163860-24-0 C=C3CCC2C(CN1CCCC1C(=O)O)C(=O)OC2C4C(=C)CCC34 0 SMIT10470 TCMID_I_19280 MOL009325 itcm_i_8789 8790 leonurinine_qt 50906-66-6 6452294 CC1(CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT03861 MOL001437 itcm_i_8790 8791 isocurcumadione 14543213 CC1=CC(=O)C(=C(C)C)CCC1CCC(=O)C CC1=CC(=O)C(=C(C)C)CCC1CCC(=O)C 0 SMIT06223 MOL004277 itcm_i_8791 8792 alpha-terithenyl acetate SMIT18800 TCMID_I_25202 itcm_i_8792 8793 1,3,3-trimethyl-2-(2-methyl-cyclo-propyl)-cyclohexene C/C2=C([C@@H]1CC1C)/C(C)(C)CCC2 0 SMIT13496 MOL012765 itcm_i_8793 8794 vogeloside 60077-47-6 101939796 COC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C 0 SMIT05169 TCMID_I_22590 MOL003025 itcm_i_8794 8795 Silymarin 65666-07-1 5213 SMIT18310 TCMID_I_23141 itcm_i_8795 8796 ginsenoside-rb3 68406-26-8 12912363 CHEMBL507688 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT18949 TCMID_I_25715 itcm_i_8796 8797 furostanol 22295359 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C)OC1CCC(C)CO CC1C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCCC5)C)C)CCC(C)CO 0 SMIT09851 MOL008589 itcm_i_8797 8798 chimaphillin 482-70-2 101211 CHEMBL495277 CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C 1 SMIT02253 TCMID_I_24705 itcm_i_8798 8799 catechin-(4.alpha.-->8)catechin 23567-23-9 146798 CHEMBL501490 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT03136 MOL000573 itcm_i_8799 8800 lobetyolin 136085-37-5 53486204 C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT07715 TCMID_I_12936 MOL006035|MOL012210 itcm_i_8800 8801 glaudine 633491 CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)OC)C5=C(C=C4)OCO5)OC)OC CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)OC)C5=C(C=C4)OCO5)OC)OC 2 SMIT15600 TCMID_I_8522 itcm_i_8801 8802 e-semiaquilegin a [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1CC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)CC[C@H](O)CC 0 SMIT12286 MOL011367 itcm_i_8802 8803 rubia akane ra-xvi COc6ccc(C[C@H]4C(=O)N[C@@H](C)C(=O)N(C)[C@H]5Cc1ccc(cc1)Oc2cc(ccc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N4C)N(C)C5=O)cc6 3 cf_4535 itcm_i_8803 8804 noririsflorentin 41682-44-4 O[C@@H](/C=C/c1ccccc1)C[C@H](O)CCc2ccccc2 2 SMIT05788 MOL003765 itcm_i_8804 8805 trimethylpyrazine 14667-55-1 26808 CHEMBL320146 CC1=CN=C(C(=N1)C)C CC1=CN=C(C(=N1)C)C 1 SMIT09245 TCMID_I_32929 MOL007888 itcm_i_8805 8806 4h-1-benzopyran-4-one, 2-(4-(beta-d-glucopyranosyloxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2s)- 81202-36-0 157745 CHEMBL453552 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT06763 MOL004926 itcm_i_8806 8807 2-methyl-5-(1-methylethylidene)-cyclo-hexanone 15932-80-6 6988 CHEMBL1898498 CC1CCC(=C(C)C)C(=O)C1 CC1CCC(=C(C)C)C(=O)C1 0 SMIT11947 MOL010988 itcm_i_8807 8808 kansenone 21629615 CHEMBL469279 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16160 cf_2510 TCMID_I_12126 itcm_i_8808 8809 chaparrione SMIT02428 TCMID_I_25132 itcm_i_8809 8810 cardanol monoene 501-26-8 5281854 CHEMBL470263 CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O CCCCCCC=CCCCCCCCC1=CC(=CC=C1)O 1 SMIT12462 MOL011585 itcm_i_8810 8811 16Β-hydroxy-4,17(20)z-pregnadien-3-one 481-18-5 5283663 CHEMBL4538181 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT03489 MOL001007 itcm_i_8811 8812 4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(alpha-d-galactopyranosyloxy)-5,7-dihydroxy- 65549-68-0 6455156 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT09235 MOL007878 itcm_i_8812 8813 2-[(1s)-4-methyl-5-oxo-1-cyclohex-3-enyl]propan-2-yl acetate 86421-35-4 90476890 CC1=CC[C@@H](CC1=O)C(=C)C.CC(=O)O CC1=CCC(CC1=O)C(=C)C.CC(=O)O 0 SMIT12486 MOL011613 itcm_i_8813 8814 acenaphthene 83-32-9 6734 CHEMBL1797271 C1CC2=CC=CC3=C2C1=CC=C3 C1CC2=CC=CC3=C2C1=CC=C3 2 SMIT06648 TCMID_I_29170 MOL004794 itcm_i_8814 8815 4-hydroxy-cinnamic acid itcm_i_8815 8816 tamarixol 119708-41-7 195318 C[C@H]1[C@@H](C(=C)C[C@]2([C@H]1C3CC[C@H]4[C@]([C@@H]3CC2)(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)CO)C CC1C(C(=C)CC2(C1C3CCC4C(C3CC2)(CCC5C4(CCC(C5(C)C)O)C)C)CO)C 0 SMIT12896 TCMID_I_20646 MOL012091 itcm_i_8816 8817 beta-cyperone 23665-63-6 10889388 CC1=C2C=C(CC[C@]2(CCC1=O)C)C(C)C CC1=C2C=C(CCC2(CCC1=O)C)C(C)C 0 SMIT02336 TCMID_I_24895 itcm_i_8817 8818 (2s)-1-[[(3r,3as,6ar,9ar,9bs)-2-keto-6,9-dimethylene-3a,4,5,6a,7,8,9a,9b-octahydro-3h-azuleno[5,4-d]furan-3-yl]methyl]proline 126209-82-3 C=C3CCC2C(CN1CCCC1C(=O)O)C(=O)OC2C4C(=C)CCC34 0 SMIT10448 MOL009296 itcm_i_8818 8819 eriodictyol-7-o-glucoside 38965-51-4 13254473 CHEMBL509624 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT05190 MOL003054 itcm_i_8819 8820 dihydrocorynanatheine SMIT01906 TCMID_I_23829 itcm_i_8820 8821 mukurozisaponin y 15631752 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O 0 SMIT18868 TCMID_I_25465 MOL013175 itcm_i_8821 8822 xambioona 14769500 CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(C=C5)(C)C)C CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(C=C5)(C)C)C 2 SMIT06841 cf_2451 TCMID_I_22727 MOL005018 itcm_i_8822 8823 irolone 41653-81-0 5281779 CHEMBL3527329 C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O 3 SMIT05791 TCMID_I_31321 MOL003769 itcm_i_8823 8824 cardamomin 19309-14-9 641785 CHEMBL378104 COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O 2 SMIT02874 TCMID_I_23035 MOL000229 itcm_i_8824 8825 http://www.symmap.org/detail/smit13485 itcm_i_8825 8826 3alpha-hydroxy-5-beta-androstan-17-one itcm_i_8826 8827 5alpha,6beta,7beta,8alpha-tetraacetoxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydro-chromone ah1a) 21636049 CC(=O)O[C@H]1[C@H]([C@@H](C2=C([C@@H]1OC(=O)C)C(=O)C=C(O2)CCC3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C 2 SMIT19487 TCMID_I_32007 itcm_i_8827 8828 b-amyrin 559-70-6 73145 CHEMBL455098 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C 0 SMIT05299 TCMID_I_40002 MOL003176 itcm_i_8828 8829 3-phenylpyridine 1008-88-4 13886 CHEMBL34657 C1=CC=C(C=C1)C2=CN=CC=C2 C1=CC=C(C=C1)C2=CN=CC=C2 2 SMIT11166 MOL010095 itcm_i_8829 8830 prim-o-glucosylcimifugin 14034912 CHEMBL1734606 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 cf_2226 TCMID_I_17842 itcm_i_8830 8831 tenacissoside h itcm_i_8831 8832 nicandrenone (i) 100055 CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5C(CC4)C6(C(=O)C=CCC6(C7C5O7)O)C 1 SMIT18855 TCMID_I_25411 itcm_i_8832 8833 3-acetyl-4-hydroxybenzoic acid 16357-40-7 9179245 CC(=O)C1=C(C=CC(=C1)C(=O)O)O CC(=O)C1=C(C=CC(=C1)C(=O)O)O 1 SMIT08826 MOL007378 itcm_i_8833 8834 b-alanine itcm_i_8834 8835 lactucopicrin 65725-11-3 174880 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO 1 SMIT09810 TCMID_I_12442 MOL008537 itcm_i_8835 8836 ganoderic acid theta 294674-15-0 15427811 CHEMBL2205005 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12145 TCMID_I_27708 MOL011217 itcm_i_8836 8837 isofraxinellone 101922291 CC1=CCC[C@@]2(C1C(=O)O[C@H]2C3=COC=C3)C CC1=CCCC2(C1C(=O)OC2C3=COC=C3)C 1 SMIT07909 TCMID_I_30255 MOL006260 itcm_i_8837 8838 5-mpe-bis(hobz)phenol 152383-83-0 5319481 COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)/C=C/C3=CC=CC=C3)CC4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3)CC4=CC=C(C=C4)O 4 SMIT09692 MOL008390 itcm_i_8838 8839 isoacteoside_qt 61303-13-7 6476333 CHEMBL504873 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT09167 MOL007795 itcm_i_8839 8840 chrysol 9171 CHEMBL85685 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 4 SMIT01987 TCMID_I_24036 itcm_i_8840 8841 orotinin 21721831 CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C 2 SMIT04061 TCMID_I_29112 MOL001685 itcm_i_8841 8842 phorbol-12-Α-methylbutyrate-13-laurate SMIT17199 TCMID_I_17176 itcm_i_8842 8843 aromadendrene, dehydro 589433 CC1CC=C2C1C3C(C3(C)C)CCC2=C CC1CC=C2C1C3C(C3(C)C)CCC2=C 0 SMIT11567 MOL010533 itcm_i_8843 8844 cucurbitoside a 11398542 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=CC=C4)O 2 SMIT14811 TCMID_I_4329 itcm_i_8844 8845 n-nitroso-3-pyrroline 10552-94-0 25371 CHEMBL350052 C1C=CCN1N=O C1C=CCN1N=O 0 SMIT09634 MOL008327 itcm_i_8845 8846 toonacilin 66610-71-7 181814 CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C 1 SMIT13724 TCMID_I_21430 MOL013018 itcm_i_8846 8847 isocryptanshinone 12310880 C[C@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C 1 SMIT19281 TCMID_I_31341 itcm_i_8847 8848 (2s)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one 31524-62-6 193679 CHEMBL491534 CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C 2 SMIT06776 MOL004945 itcm_i_8848 8849 (+)-ganoderic acid mf 108026-94-4 14137634 CC(CC/C=C(\C)/C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O 0 SMIT12061 MOL011125 itcm_i_8849 8850 2,3,4,6-tetramethylphenol 3238-38-8 76719 CHEMBL4287899 CC1=CC(=C(C(=C1C)C)O)C CC1=CC(=C(C(=C1C)C)O)C 1 SMIT07635 MOL005950 itcm_i_8850 8851 sanguisorbin a SMIT02294 TCMID_I_24798 itcm_i_8851 8852 2-isobutyl-1,4-dimethylbenzene 55669-88-0 41508 CC1=CC(=C(C=C1)C)CC(C)C CC1=CC(=C(C=C1)C)CC(C)C 1 SMIT04213 MOL001860 itcm_i_8852 8853 norathyriol 3542-72-1 5281656 CHEMBL187265 C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O 3 SMIT05341 TCMID_I_15706 MOL003228 itcm_i_8853 8854 camphoricacid 219463 C[C@@]1(CC[C@H](C1(C)C)C(=O)O)C(=O)O 0 SMIT14556 TCMID_I_3051 itcm_i_8854 8855 3-[(3r,9s,9ar)-9-hydroxy-2-keto-quinolizidin-3-yl]quinazolin-4-one 21589719 C1C[C@@H]([C@H]2CC(=O)[C@@H](CN2C1)N3C=NC4=CC=CC=C4C3=O)O 2 SMIT09510 MOL008191 itcm_i_8855 8856 corylon 80-71-7 6660 CC1=C(C(=O)CC1)O CC1=C(C(=O)CC1)O 0 SMIT11200 MOL010130 itcm_i_8856 8857 trans-linalool,oxide 34995-77-2 22310 CC1(CCC(O1)C(C)(C)O)C=C CC1(CCC(O1)C(C)(C)O)C=C 0 SMIT12953 TCMID_I_29670 MOL012155 itcm_i_8857 8858 eupatorin a_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09620 MOL008312 itcm_i_8858 8859 rhodomollein i 137171718 C[C@]1(C[C@@]23C[C@@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)O)C 0 cf_4347 TCMID_I_18789 itcm_i_8859 8860 (-)-(3r,8s,9r,9as,10as)-9-ethenyl-8-(beta-d-glucopyranosyloxy)-2,3,9,9a,10,10a-hexahydro-5-oxo-5h,8h-pyrano[4,3-d]oxazolo[3,2-a]pyridine-3-carboxylic acid_qt C=C[C@H]2[C@H](O)O/C=C\1C(=O)N3[C@H](C[C@H]12)OCC3C(=O)O 0 SMIT05150 MOL003006 itcm_i_8860 8861 isoamylcyclopentane 1005-68-1 517741 CC(C)CCC1CCCC1 CC(C)CCC1CCCC1 0 SMIT09900 MOL008657 itcm_i_8861 8862 1,1-dimethyl-2-(3-methyl-1,3-butadiene)-cyclo-propane 5316892 CC(=C)/C=C/C1CC1(C)C 0 SMIT00893 TCMID_I_6370 MOL004007 itcm_i_8862 8863 3-o-methylquercetin 1486-70-0 5280681 CHEMBL163316 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 3 SMIT04784 MOL002566 itcm_i_8863 8864 (+)-trans-carveol 18383-51-2 443178 CC1=CC[C@@H](C[C@H]1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 SMIT06574 MOL004709 itcm_i_8864 8865 tiglic acid 13201-46-2 125468 CHEMBL52416 C/C=C(\C)/C(=O)O CC=C(C)C(=O)O 0 SMIT04022 TCMID_I_23928 MOL001639 itcm_i_8865 8866 pseudolarifuroic 130825-79-5 14682641 C[C@H](CC1=CC(=CO1)C(=O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C CC(CC1=CC(=CO1)C(=O)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C 1 SMIT10104 MOL008893 itcm_i_8866 8867 maritimein 490-54-0 6450184 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT08053 MOL006437 itcm_i_8867 8868 hovenine a 52309-78-1 5318090 CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC(C)C)C(C)C)NC CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)NC 1 SMIT14029 TCMID_I_9652 MOL013375 itcm_i_8868 8869 guanine (1,7-dihydro-form) 764 C1=NC2=C(N1)C(=O)N=C(N2)N 2 SMIT15695 TCMID_I_9069 itcm_i_8869 8870 4-pipecoline 626-58-4 69381 CHEMBL21533 CC1CCNCC1 CC1CCNCC1 0 SMIT03063 MOL000464 itcm_i_8870 8871 Α-thujone 546-80-5 261491 CHEMBL1444078 C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C CC1C2CC2(CC1=O)C(C)C 0 SMIT03583 MOL001113 itcm_i_8871 8872 erythrinin 5639/6/5 10381321 CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)C 3 SMIT02266 TCMID_I_24730 itcm_i_8872 8873 trans-3,5-dimethyl-1,6-octadien CCC[C@@H](C)C[C@H](C=C)C 0 SMIT13903 MOL013220 itcm_i_8873 8874 zinc01850974 76-22-2 2537 CHEMBL15768 CC1(C2CCC1(C(=O)C2)C)C CC1(C2CCC1(C(=O)C2)C)C 0 SMIT04688 MOL002458 itcm_i_8874 8875 2-hydroxy ursolicacid C(=O)([C@]12CC[C@]3([C@@]4(CC[C@@H]5C([C@@H](O)[C@@H](C[C@@]5([C@H]4CC=C3[C@@H]2[C@H]([C@@H](CC1)C)C)C)O)(C)C)C)C)O SMIT08718 MOL007246 itcm_i_8875 8876 (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid 648430-31-3 [H][C@]1([C@H](C)CCC(=O)O)CC(=O)[C@@]2(C)/C4=C(C(=O)[C@@H](OC(C)=O)[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])C[C@@H]4O 0 SMIT12192 MOL011269 itcm_i_8876 8877 3-methoxyicajine 71453399 CHEMBL2164626 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=C(CO[C@H]5CC(=O)N4C6=CC=CC=C36)OC)C1 CN1CCC23C4C5C(CC2=O)C(=C(COC5CC(=O)N4C6=CC=CC=C36)OC)C1 1 cf_4045 TCMID_I_13965 itcm_i_8877 8878 7s,8s-nitidanin 11188887 CHEMBL479693 COC1=CC(=CC2=C1O[C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)/C=C/CO 2 SMIT16868 TCMID_I_15621 itcm_i_8878 8879 iridobelamal a 10648212 CC(=CCC/C(=C/CC(/C(=C/CC[C@]1([C@@H](/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C 0 SMIT05793 cf_4981 TCMID_I_11139 MOL003772 itcm_i_8879 8880 (-)-isorotundene 42608204 C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CCC2(CC3=C)C CC1CCC2C1CC3CCC2(CC3=C)C 0 SMIT06039 MOL004057 itcm_i_8880 8881 ginkgetin 481-46-9 5271805 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O 6 SMIT04730 TCMID_I_8400 MOL002509 itcm_i_8881 8882 multiflor-7-ene 72247-03-1 13857734 C[C@@]12CC[C@@]3(C4=CCC5[C@@](C4CC[C@]3(C1CC(CC2)(C)C)C)(CCCC5(C)C)C)C CC1(CCC2(CCC3(C4=CCC5C(CCCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C 0 SMIT13468 TCMID_I_15056 MOL012736 itcm_i_8882 8883 baihuaqianhuoside SMIT14434 TCMID_I_2107 itcm_i_8883 8884 apoatropine 500-55-0 64695 CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3 CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3 1 cf_2048 TCMID_I_1526 MOL005408 itcm_i_8884 8885 cycloposine 23185-94-6 25078000 CHEMBL1241233 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1 0 SMIT10688 MOL009573 itcm_i_8885 8886 ethyloctadecanoate 111-61-5 8122 CCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT15336 TCMID_I_7466 itcm_i_8886 8887 segetoside e CCCCOC(=O)[C@H]%11O[C@@H](O[C@H]9CC[C@]8(C)[C@H]7C/C=C\6[C@H]1CC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](O)[C@H]2O)[C@H]3O[C@@H]5O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@]6(C)[C@]7(C)CC[C@H]8[C@]9(C)C=O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H]%11O 0 SMIT17646 cf_5275 TCMID_I_19647 itcm_i_8887 8888 tylophorinidine 32523-69-6 161749 CHEMBL250854 COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)C5=CC(=C(C=C52)O)OC COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OC 3 SMIT13651 TCMID_I_22136 MOL012933 itcm_i_8888 8889 gypenoside lxxii 110261-95-5 [H][C@@]7(O[C@H]5CC[C@@]1(CO)[C@@]([H])(CC[C@]3(C)[C@]1([H])C[C@@H](O)[C@]4([H])[C@@](C)(C(C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]34C)C5(C)C)O[C@H](CO[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT11005 TCMID_I_9173 MOL009925 itcm_i_8889 8890 cyclohexane,1,1,2,3-tetramethyl- 6783-92-2 549623 CC1CCCC(C1C)(C)C CC1CCCC(C1C)(C)C 0 SMIT04432 MOL002130 itcm_i_8890 8891 2-hydroxyfuranodiene 91748792 C/C/1=C\CC2=C(C/C(=C/C(C1)O)/C)OC=C2C CC1=CCC2=C(CC(=CC(C1)O)C)OC=C2C 1 SMIT03651 MOL001197 itcm_i_8891 8892 1Β,2Β,3Β,19Α-tetrahydroxyurs-12-ene-28-oate-3-o-Β-d-xylopyranoside C[C@@H]1[C@@](C)(O)[C@H]2[C@](CC[C@@]3(C4)C2=CC[C@@H]5[C@@]34CC[C@@H]6[C@]5(C)C[C@H](O)[C@H](O)[C@@]6(C)CO)(C(O)=O)CC1 0 SMIT12568 MOL011699 itcm_i_8892 8893 ()-alpha-funebrene 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT11433 MOL010380 itcm_i_8893 8894 euphol 514-47-6 441678 CHEMBL465181 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT04810 TCMID_I_7610 MOL002597 itcm_i_8894 8895 didymin 14259-47-3 16760075 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O 2 SMIT07548 TCMID_I_32768 MOL005849 itcm_i_8895 8896 javanicoside b 713503-92-5 11169907 CHEMBL503591 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1C=C(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 cf_5744 TCMID_I_11852 itcm_i_8896 8897 ent-2-oxo-3β,15,16-trihydroxypimar-8(14)-en-3-o-β-glucopyranoside CC3(C)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C[C@@]4(C)[C@@H]2CC[C@](C)([C@H](O)CO)/C=C2/CC[C@H]34 0 cf_5489 TCMID_I_16425 itcm_i_8897 8898 ent-2β,15,16,19-tetrahydroxypimar-8(14)-en-19-o-β-glucopyranoside C[C@@]3([C@H](O)CO)/C=C\2CC[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]1(C)[C@@H]2CC3 0 cf_5499 TCMID_I_21134 itcm_i_8898 8899 vismione d 87605-72-9 5281573 CHEMBL487795 CC(=CCC/C(=C/COC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)/C)C CC(=CCCC(=CCOC1=CC(=C2C(=C1)C=C3CC(CC(=O)C3=C2O)(C)O)O)C)C 2 SMIT02966 TCMID_I_22535 MOL000345 itcm_i_8899 8900 heracleifolinoside d CO.CC7CC(C(O[C@H]1OC(CO)C(O)C(O)C1O)C(C)(C)O)OC8CC6(C)/C4=C/C[C@@H]3C(C)(C)C(O[C@H]2OCC(O)C(O)C2O)CCC35C[C@@]45CCC6(C)[C@@H]78.CO 0 SMIT12848 MOL012034 itcm_i_8900 8901 isobrucine 129724-78-3 3081763 COC1=C(C=C2C(=C1)C34CCN5[C@H]3C[C@@H](C(=CCO)C5)C6=CCC(=O)N2[C@H]46)OC COC1=C(C=C2C(=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)OC 1 SMIT05504 cf_4040 TCMID_I_11262 MOL003436|MOL003437 itcm_i_8901 8902 luteolin 7-o-glucuronide 29741-10-4 5280601 CHEMBL464224 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O 3 SMIT10253 MOL009070 itcm_i_8902 8903 acon1_001856 24192-64-1 10049223 CHEMBL510536 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2 SMIT08984 MOL007574 itcm_i_8903 8904 rhodomollein x 798558-81-3 11152852 CHEMBL4568256 CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O CC1=CC23CC(C4(C(C(C(C4(C)C)O)O)C(C2CCC1C3O)(C)O)O)O 0 SMIT17468 TCMID_I_18792 itcm_i_8904 8905 2-(3,4-dihydroxy-2-((2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)phenyl)acetonitrile CC[C@]12CC[C@H](/C(C)=C/CC[C@H](C)CO)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12267 MOL011348 itcm_i_8905 8906 4',5,7-trihydroxy-6-methoxyisoflavone7-o-Β-d-xylopyranosyl-(1?)-Β-d-glucopyrano-side 100968221 COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 SMIT18020 TCMID_I_21765 itcm_i_8906 8907 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromone 66777-70-6 21148065 CHEMBL2442947 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)CC=C(C)C)O)C 3 SMIT03212 MOL000664 itcm_i_8907 8908 campesterol-d-glucoside 70699334 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C 0 SMIT02252 TCMID_I_24702 itcm_i_8908 8909 cantleyoside 32455-46-2 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CO[C@H]([C@@H]([C@@H]4CC=O)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 SMIT10463 TCMID_I_24069 MOL009315 itcm_i_8909 8910 inden 95-13-6 7219 CHEMBL192812 C1C=CC2=CC=CC=C21 C1C=CC2=CC=CC=C21 1 SMIT13855 MOL013163 itcm_i_8910 8911 rosasterol CCC(CC[C@@H](C)[C@H]3CCC4[C@H]2CC/C1=C/[C@H](O)CC[C@]1(C)[C@@H]2CC[C@]34C)[C@@H](C)C 0 SMIT04157 MOL001800 itcm_i_8911 8912 3Β-[(Α-l-arabinopyranosyl)oxy]-19Α-hydroxy-urs-12-en-28-oicacid SMIT14352 TCMID_I_1584 itcm_i_8912 8913 (1s,4e,8e,10r)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 24703-35-3 91224 CC1=CCC2C(C1)CC(CC=C2C)(C)C CC1=CCC2C(C1)CC(CC=C2C)(C)C 0 SMIT04424 MOL002121 itcm_i_8913 8914 imperatorine SMIT02171 TCMID_I_24523 itcm_i_8914 8915 flavonol 577-85-5 11349 CHEMBL294009 C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O 3 SMIT11307 TCMID_I_7819 MOL010246 itcm_i_8915 8916 hci 501-52-0 107 CHEMBL851 C1=CC=C(C=C1)CCC(=O)O C1=CC=C(C=C1)CCC(=O)O 1 SMIT02961 MOL000340 itcm_i_8916 8917 cpmo 2516-33-8 75644 C1CC1CO C1CC1CO 0 SMIT06610 MOL004751 itcm_i_8917 8918 (4r)-3,3,6-trimethylhepta-1,5-dien-4-ol 27644-04-8 100197 CC(=CC(C(C)(C)C=C)O)C CC(=CC(C(C)(C)C=C)O)C 0 SMIT07346 MOL005617 itcm_i_8918 8919 isocantleyine 143564-04-9 126750 C[C@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O CC1C(CC2=C(C=NC=C12)C(=O)OC)O 1 SMIT09460 TCMID_I_11302 MOL008132 itcm_i_8919 8920 (2-amylphenyl)methanol 10058085 CCCCCC1=CC=CC=C1CO 1 SMIT04498 MOL002206 itcm_i_8920 8921 rugosin b_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11738 MOL010740 itcm_i_8921 8922 astragalosideii_qt 84676-89-1 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@]2(O)[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@H](O6)C(C)(C)O)[C@@]5(C)CCC47C[C@@]78CCCC(C)(C)C38)[C@@H]2O 0 SMIT03013 MOL000404 itcm_i_8922 8923 dodecene 112-41-4 8183 CHEMBL1872885 CCCCCCCCCCC=C CCCCCCCCCCC=C 0 SMIT09561 TCMID_I_28640 MOL008245 itcm_i_8923 8925 isoeugenitin 519-18-6 12310980 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C 2 SMIT01460 TCMID_I_11416 itcm_i_8925 8926 euphoscopin d 87064-58-2 101831565 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\C(=O)CC(=O)C(/C=C\[C@H]([C@H]2OC(=O)C)C)(C)C)/C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(=O)CC(=O)C(C=CC(C2OC(=O)C)C)(C)C)C)OC(=O)C 1 SMIT14057 MOL013406 itcm_i_8926 8927 cyclobuxine 2241-90-9 260437 C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC 0 SMIT10958 MOL009878 itcm_i_8927 8928 soyasponin i 51330-27-9 122097 CHEMBL511016 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT07619 MOL005931 itcm_i_8928 8929 m-formylphenol 100-83-4 101 CHEMBL243816 C1=CC(=CC(=C1)O)C=O C1=CC(=CC(=C1)O)C=O 1 SMIT11579 MOL010549 itcm_i_8929 8930 gentiopicrin 20831-76-9 88708 CHEMBL508320 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT03196 TCMID_I_31019 MOL000646 itcm_i_8930 8931 nardostachone 5320015 CC1=CC(=O)C=C2C1(C[C@@H](C=C2)C(C)C)C 0 cf_2481 TCMID_I_15269 itcm_i_8931 8932 cucurbitacin c 5988-76-1 5281317 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O 0 SMIT04677 cf_6640 TCMID_I_4317 MOL002443 itcm_i_8932 8933 1-pentacosanol 26040-98-2 92247 CCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT08928 MOL007513 itcm_i_8933 8934 nomilinic acid 131751863 CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C 1 cf_6187 itcm_i_8934 8935 sagittatoside b 118525-36-3 10146160 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)OC5C(C(C(CO5)O)O)O)O)O 3 SMIT06302 TCMID_I_27457 MOL004374 itcm_i_8935 8936 1,4-dimethylnapthalene 571-58-4 11304 CHEMBL362076 CC1=CC=C(C2=CC=CC=C12)C CC1=CC=C(C2=CC=CC=C12)C 2 SMIT09604 MOL008296 itcm_i_8936 8937 n-methylheliamine 16620-96-5 27694 CHEMBL555787 CN1CCC2=CC(=C(C=C2C1)OC)OC CN1CCC2=CC(=C(C=C2C1)OC)OC 1 SMIT10329 MOL009162 itcm_i_8937 8938 pachymicacid methyl ester SMIT17072 TCMID_I_16486 itcm_i_8938 8939 1-hydroxy-2,3-dimethyl-9,10-anthraquinone 1382 CC1=CC2=C(C(=C1C)O)C(=O)C3=CC=CC=C3C2=O 2 SMIT10623 MOL009501 itcm_i_8939 8940 orthosphenic acid 86632-20-4 20056194 CHEMBL515079 C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C CC1C23CCC4C(C2CC(C1(OC3)O)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C 0 SMIT00993 cf_7058 TCMID_I_16234 MOL003197 itcm_i_8940 8941 20-o-benzoyl-13-o-dodeeanoyl ingenol CCCCCCCCCCCC(=O)O[C@@]67C[C@@H](C)[C@]12/C=C(C)\[C@H](O)C13[C@H](O)*4(=O)=C2[C@@H]3C(/C=C4/COC(=O)c5ccccc5)C6C7(C)C 1 SMIT04804 MOL002591 itcm_i_8941 8942 vomifoliol-9-o-Β-d-apiofuranosyl(1?)-Β-d-glucopyranside COC3(O)COC(OC[C@H]2OC(OC(C)CCC1(O)/C(C)=C\C(=O)CC1(C)C)C(O)C(O)C2O)C3O 0 SMIT13360 MOL012620 itcm_i_8942 8943 laminarinase SMIT18700 TCMID_I_24795 itcm_i_8943 8944 scropolioside d 148000-43-5 6450157 CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C 1 SMIT09051 MOL007659 itcm_i_8944 8945 taccaoside 75055-90-2 44429645 CHEMBL394746 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 0 SMIT10888 MOL009805 itcm_i_8945 8946 25-o-acetylcimigenol-3-o-beta-d-glc(1-2)beta-d-xylopyranoside CC(=O)OC(C)(C)C1OC29C[C@@H]1CC(C)[C@H]2C8(C)CCC37CC36CC[C@@H](OC4OCC(O)C(O)[C@H]4O[C@@H]5OC(CO)C(O)C(O)C5O)C(C)(C)[C@H]6CCC7C8(C)C9O 0 SMIT12827 TCMID_I_30441 MOL012010 itcm_i_8946 8947 8-demethyl farrerol 92258068 CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O 2 SMIT00961 TCMID_I_5078 MOL012427 itcm_i_8947 8948 3alpha,6alpha-dihydroxy-5-beta-cholanicacid itcm_i_8948 8949 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoyl-20-o-acetylingenol CCCCCCCCCCCC(=O)O[C@@]56C[C@@H](C)C13/C=C(C)\C(COC(=O)[C@@H](C)C(C)C)C12[C@H](O)[C+2]4(=O)=[C+2]2(C)=C3C(/C=C4/COC(C)=O)C5C6(C)C 0 SMIT04814 TCMID_I_27884 MOL002602 itcm_i_8949 8951 8,11-eicosadienoic acid, methyl ester 56599-56-5 5365673 CCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC CCCCCCCCC=CCC=CCCCCCCC(=O)OC 0 SMIT11871 MOL010903 itcm_i_8951 8952 1-beta-d-ribofuranosyluracil itcm_i_8952 8953 gynosaponin tn-1 77658-94-7 [H][C@@]4(CC)CC[C@]2(C)[C@]([H])(C[C@@H]([OH2+])[C@]3([H])[C@@]([H])(C(C)(CC/C=C(C)\C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]23C)[C@@]4(C)C[C@@H](O)[C@H](O)CC 0 SMIT10961 MOL009881 itcm_i_8953 8954 moracin b 67259-16-9 5319887 CHEMBL3397310 COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O 3 SMIT05866 TCMID_I_14946 MOL003856 itcm_i_8954 8955 sambunigrin 99-19-4 91434 C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT07874 TCMID_I_19211 MOL006222 itcm_i_8955 8956 2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one_qt 40572506 C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O)O 1 SMIT04094 MOL001725 itcm_i_8956 8957 danshenol a 189308-08-5 3083514 CHEMBL2261306 C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O CC1COC2=C1C(=O)C(C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O 2 SMIT08590 TCMID_I_4626 MOL007082 itcm_i_8957 8958 vitetrifolin e 11143042 CHEMBL2436601 C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)O CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)O 0 SMIT00831 cf_4149 TCMID_I_22556 MOL011931 itcm_i_8958 8959 dihydrosolidagenone 101717490 C[C@@H]1CC(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C CC1CC(=O)C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C 1 SMIT12749 TCMID_I_5717 MOL011908 itcm_i_8959 8960 (3s,5r,8r,9r,10s,14s)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1h-cyclopenta[a]phenanthrene-15,16-dione 139954-00-0 9841735 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C(C(=O)C(=O)C43C)O)C)C 0 SMIT04263 MOL001919 itcm_i_8960 8961 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 11317652 CHEMBL564527 COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O 4 SMIT07486 MOL005774 itcm_i_8961 8962 3,4-heptadiene 2454-31-1 556860 CCC=C=CCC CCC=C=CCC 0 SMIT07683 MOL006002 itcm_i_8962 8963 cyclomahanimbine 375144 CHEMBL1973644 CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(=C)C)C)NC5=CC=CC=C52 CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(=C)C)C)NC5=CC=CC=C52 3 SMIT07424 TCMID_I_4514 MOL005700 itcm_i_8963 8964 ruscogenin TCMID_I_19055 itcm_i_8964 8965 olibanumol,a 44233146 CC(C)[C@@H]1C[C@H]([C@@]([C@@H]2[C@H]1O2)(C)O)O 0 SMIT03731 TCMID_I_29435 MOL001286 itcm_i_8965 8967 Α-bisabolol 515-69-5 10586 CC1=CCC(CC1)C(C)(CCC=C(C)C)O CC1=CCC(CC1)C(C)(CCC=C(C)C)O 0 SMIT03561 MOL001085 itcm_i_8967 8968 3-cyclohexyldodecane 13151-83-2 524423 CCCCCCCCCC(CC)C1CCCCC1 CCCCCCCCCC(CC)C1CCCCC1 0 cf_5447 TCMID_I_4497 MOL011456 itcm_i_8968 8969 trans-1,2-diacetylethylene 820-69-9 5363639 CC(=O)/C=C/C(=O)C CC(=O)C=CC(=O)C 0 SMIT11164 MOL010093 itcm_i_8969 8970 diosbulbin e 67567-14-0 329253 CC12CC(OC(=O)C1CC(C3C2CC4CC3C(=O)O4)O)C5=COC=C5 CC12CC(OC(=O)C1CC(C3C2CC4CC3C(=O)O4)O)C5=COC=C5 1 SMIT10875 MOL009791 itcm_i_8970 8971 ingol 42608245 C[C@H]1C[C@]23C(=O)[C@@H]([C@@H](C4C(C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1O)O3)/C)O)O)O)C CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1O)O3)C)O)O)O)C 0 cf_1663 TCMID_I_11061 itcm_i_8971 8972 senkyunolide f 94530-84-4 11241196 CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)O CCC(C=C1C2=C(C=CCC2)C(=O)O1)O 0 SMIT17668 cf_1480 TCMID_I_19721 itcm_i_8972 8973 mogroside ?89590-98-7 71307458 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)C 0 SMIT11208 MOL010138 itcm_i_8973 8974 11-keto-Α-amyrenone 14526927 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C 0 SMIT00454 TCMID_I_12193 MOL001253 itcm_i_8974 8975 sennoside b 128-57-4 91440 CHEMBL445268 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT04563 TCMID_I_19735 MOL002290 itcm_i_8975 8976 nonox d 135-88-6 8679 CHEMBL1543632 C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2 C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2 3 SMIT03134 MOL000570 itcm_i_8976 8977 eudesmol 473-15-4 91457 CHEMBL88244 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O CC12CCCC(=C)C1CC(CC2)C(C)(C)O 0 SMIT05172 TCMID_I_24807 MOL003028 itcm_i_8977 8978 lunularic acid 23255-59-6 161413 CHEMBL240495 C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O 2 SMIT09032 TCMID_I_25555 MOL007635 itcm_i_8978 8979 methyl (4ar,5r,6ar,6as,6br,8ar,9r,10r,11s,12ar,14bs)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate COc1cc(C=O)c(O)cc1O 1 SMIT07723 MOL006044 itcm_i_8979 8980 2-decenal 3913-81-3 5283345 CHEMBL507518 CCCCCCC/C=C/C=O CCCCCCCC=CC=O 0 SMIT05508 MOL003443 itcm_i_8980 8981 5-methyldecane 13151-35-4 93071 CCCCCC(C)CCCC CCCCCC(C)CCCC 0 SMIT06502 MOL004612 itcm_i_8981 8982 isoalantolactone 470-17-7 73285 CHEMBL137803 C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C 0 SMIT11818 TCMID_I_11200 MOL010836 itcm_i_8982 8983 uralene 150853-99-9 192490 CC(=CCC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)OC)O)O)C CC(=CCC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)OC)O)O)C 3 SMIT06771 TCMID_I_22222 MOL004936 itcm_i_8983 8984 pharbitic acid d_qt 30657-76-2 21629992 CCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O 0 SMIT07028 MOL005243 itcm_i_8984 8985 capillanol 57576-57-5 5315669 CC(CC#CCC1=CC=CC=C1)O CC(CC#CCC1=CC=CC=C1)O 1 SMIT09388 cf_5905 TCMID_I_3116 MOL008054 itcm_i_8985 8986 delavaconitine 1356-52-1 121441 CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC 1 SMIT04672 TCMID_I_4992 MOL002436 itcm_i_8986 8987 o-propyl aminosulfanylmethanethioate 35659-79-1 536887 CCCOC(=S)SN 0 SMIT13622 MOL012897 itcm_i_8987 8988 6-methyl-2-[(1r)-4-methyl-1-cyclohex-3-enyl]hepta-1,5-dien-4-one 38331-79-2 181580 CC1=CC[C@@H](CC1)C(=C)CC(=O)C=C(C)C CC1=CCC(CC1)C(=C)CC(=O)C=C(C)C 0 SMIT06273 MOL004336 itcm_i_8988 8989 protocatechutannins SMIT01907 TCMID_I_23830 itcm_i_8989 8990 1-naphthylmethanol 4780-79-4 20908 CHEMBL1288 C1=CC=C2C(=C1)C=CC=C2CO C1=CC=C2C(=C1)C=CC=C2CO 2 SMIT04794 MOL002577 itcm_i_8990 8991 lapathoside,a C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08758 TCMID_I_30403 MOL007292 itcm_i_8991 8992 rubschisantherin 102637-03-6 73353444 CHEMBL2386335 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC(=O)C)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C)OC)OC)OC)OC)OCO3 2 SMIT13281 TCMID_I_19029 MOL012536 itcm_i_8992 8993 germacra-1(10),4,11(13)-trien-12-oicacid 25245825 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)O)/C 0 SMIT15527 TCMID_I_8338 itcm_i_8993 8994 ifp 56-81-5 753 CHEMBL692 C(C(CO)O)O C(C(CO)O)O 0 SMIT04101 MOL001732 itcm_i_8994 8995 isodihydrofutoquinol a. b 44715837 CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC 1 SMIT18766 TCMID_I_25070 itcm_i_8995 8996 isoscutellarein 8-o-beta-d-glucuronide 14332450 CHEMBL462705 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 3 SMIT19290 TCMID_I_31380 itcm_i_8996 8997 3-keto-24-epi-7,8-didehydrocimi genol C1C(=O)C([C@@H]2[C@]3(C1)[C@]1(C(=CC2)[C@]2([C@](CC1)([C@@H]1[C@]4([C@@H]2O)O[C@H](C[C@H]1C)[C@H](C(C)(C)O)O4)C)C)C3)(C)C SMIT00341 TCMID_I_24183 MOL012018 itcm_i_8997 8998 2,8-dimethyl-5-acetyl-bicyclo[5,3,0] deca-diene-1,8 5316877 CC1=C2CC=C(C2CC(CC1)C(=O)C)C 0 SMIT15151 TCMID_I_6300 itcm_i_8998 8999 punicacortein c 103488-37-5 16129720 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O 8 cf_5103 TCMID_I_18188 itcm_i_8999 9000 n(-3alpha,6alpha-dihydroxy-5-beta-cholan-24-oyl)glycine itcm_i_9000 9002 kaempferitrin 482-38-2 5486199 CHEMBL251766 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 SMIT02592 TCMID_I_25090 MOL005077 itcm_i_9002 9003 8-(3-methylbut-2-enyl)-2-phenyl-chromone C/C1=C/C=C(C)\CC[C@@H]2CC[C@](C)(C)C(CCC1)C2(C)C 0 SMIT06319 MOL004391 itcm_i_9003 9004 wln: nc1r 140-29-4 8794 CHEMBL3560735 C1=CC=C(C=C1)CC#N C1=CC=C(C=C1)CC#N 1 SMIT05917 MOL003915 itcm_i_9004 9005 ajugacumbin c 124961-68-8 6442459 C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@H]([C@]([C@H]1[C@@H](C[C@@H](C23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C CC=C(C)C(=O)OCC12C(CC(C(C1C(CC(C23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C 0 SMIT14202 TCMID_I_790 MOL007942 itcm_i_9005 9006 secowithamerclin C[C@H]6C5/C3=C/CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@]24C[C@@]34CCC5(C(=O)O)CCC6(C)C 0 SMIT12412 MOL011531 itcm_i_9006 9007 rehmannioside a 81720-05-0 78407230 C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O 0 SMIT05760 TCMID_I_18581 MOL003730 itcm_i_9007 9008 lucidenic acid g 102607-21-6 14109386 C[C@H](CCC(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)O)C)C)O CC(CCC(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)CO)C)O)C)C)O 0 SMIT12201 MOL011278 itcm_i_9008 9009 phorbol-12-tiglate-13-butyrate 24837273 CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO 0 SMIT17201 TCMID_I_17178 itcm_i_9009 9010 5-(3-acetoxy-4-isopentylacyloxybutyn-1)-bithiophene CC(C)CC(=O)OC[C@@H](O)C#Cc2ccc(c1cccs1)s2 2 SMIT13554 MOL012826 itcm_i_9010 9011 shikonofuran c 85022-64-6 5321288 CHEMBL1946217 CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O 2 SMIT09108 cf_6226 TCMID_I_19808 MOL007729 itcm_i_9011 9012 nobiletin TCMID_I_15626 MOL005828 itcm_i_9012 9013 euphohelionone 95852-24-7 90477787 C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)/C=C(\[C@@H](C[C@@H]5[C@H](C5(C)C)[C@@H](O2)[C@@H]([C@@H]3OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)/C CC1CC23C(C1OC(=O)C4=CC=CC=C4)C=C(C(CC5C(C5(C)C)C(O2)C(C3OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)C 3 SMIT14046 MOL013395 itcm_i_9013 9014 yadanziolide d C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09437 MOL008109 itcm_i_9014 9015 soyasaponin a1 78693-94-4 441950 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C 0 SMIT10829 TCMID_I_20105 MOL009743 itcm_i_9015 9016 n-methyl-l-phenylalanine hydrochloride 2366-30-5 18608559 CN[C@@H](CC1=CC=CC=C1)C(=O)O.Cl CNC(CC1=CC=CC=C1)C(=O)O.Cl 1 SMIT13748 MOL013043 itcm_i_9016 9017 oxypeucedanin methanolate 50927-97-4 483514 CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC 3 SMIT17065 TCMID_I_16449 itcm_i_9017 9018 estan 1300-17-0 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 0 SMIT03672 MOL001222 itcm_i_9018 9019 epmedin c itcm_i_9019 9020 ipmc 114-26-1 4944 CHEMBL446060 CC(C)OC1=CC=CC=C1OC(=O)NC CC(C)OC1=CC=CC=C1OC(=O)NC 1 SMIT10420 MOL009260 itcm_i_9020 9021 dihydrocurcumin 76474-56-1 10429233 CHEMBL1254325 COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT03440 TCMID_I_26758 MOL000951 itcm_i_9021 9022 24-methylene cycloartan-3Β-ol 22213528 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT16604 TCMID_I_14345 itcm_i_9022 9023 acetyl-beta-boswellic,acid CC(=O)O[C@@H]5CC[C@]4(C)C3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]5(C)C(=O)O 0 SMIT03713 TCMID_I_27798 MOL001266 itcm_i_9023 9024 (6s)-6-[(1s,2r,4s,5r,6s)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one C[C@](C)(C)C4CC[C@@H]3[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C 0 SMIT06244 MOL004300 itcm_i_9024 9025 alisol f 155521-45-2 76310822 CHEMBL3121589 C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)O CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)O 0 SMIT18309 TCMID_I_23136 itcm_i_9025 9026 (1r,3r,4r,5s,6s)-1-acetoxy-8-angeloxoyloxy-3,4-epoxy-5-hydroxybisabola-7(14),10-dien-2-one [C@@H](CC=C(C)C)(C(=C)[C@H]1[C@H](O)[C@@H]2[C@@](C(=O)[C@@H]1OC(=O)C)(C)O2)OC(=O)/C(=C\C)/C SMIT11088 MOL010009 itcm_i_9026 9027 stock1n-53073 509-20-6 20054813 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC 0 SMIT04671 MOL002435 itcm_i_9027 9028 29-norlanost-8-enol 14845298 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C 0 SMIT16917 TCMID_I_15762 itcm_i_9028 9029 flavanone TCMID_I_27980 itcm_i_9029 9030 11Α-methoxysaikosaponin f [H][C@]14COC(=O)C1(OC(C)=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C/C(=C\C3=C(C=C)\OCO3)C4.[H] 1 SMIT06473 MOL004583 itcm_i_9030 9031 stigmasta-5,22-dien-3-ol-acetate 4651-48-3 6437330 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C 0 SMIT13043 MOL012269 itcm_i_9031 9032 l-undecylenyl-3,4-methylenedioxybenzene CCCCCCCCC/C=C/c2ccc1OCOc1c2 1 SMIT04006 MOL001621 itcm_i_9032 9033 ginsenoside f4 126223-28-7 102004835 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5/C(=C\CC=C(C)C)/C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=CCC=C(C)C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT15560 cf_4624 TCMID_I_8410 itcm_i_9033 9034 datuarmeteloside a_qt C1CC[C@]2([C@@](C1=O)([C@@H]1[C@H]([C@H]3[C@@H]2O3)[C@H]2[C@@]([C@H](C1)O)([C@H](CC2)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO)C)C)C)O SMIT12370 MOL011485 itcm_i_9034 9035 geranylacetone 3796-70-1 1549778 CC(=CCC/C(=C/CCC(=O)C)/C)C CC(=CCCC(=CCCC(=O)C)C)C 0 SMIT03263 TCMID_I_23438 MOL000724 itcm_i_9035 9036 esculentoside l_qt COc4cc([C@H]3CC(=O)c2c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2O3)ccc4O 2 SMIT05840 MOL003824 itcm_i_9036 9037 atrochrysone 14412216 CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)O)O CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)O)O 2 SMIT14428 TCMID_I_1999 itcm_i_9037 9038 phellopterin 2543-94-4 98608 CHEMBL452751 CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C 3 SMIT04849 TCMID_I_17063 MOL002644 itcm_i_9038 9039 swertiamarin 17388-39-5 442435 CHEMBL456138 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT05292 TCMID_I_20493 MOL003166 itcm_i_9039 9040 desacetyl asperulosidic acid 14259-55-3 12315349 C1=C([C@H]2[C@@H]([C@H]1O)C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT01079 TCMID_I_4715 MOL009547 itcm_i_9040 9041 saikosaponin s1 CC8(C)CC[C@]79CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]3O)C(C)(C)[C@@H]4CC[C@]56C)[C@H]7C8)C9=O 0 SMIT17537 cf_1154 TCMID_I_19146 itcm_i_9041 9042 1,5-di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione 5316846 CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C 0 cf_1942 itcm_i_9042 9043 cornutaside a 102848-65-7 [H][C@@]7(O[C@H]6CC[C@@]5(C)[C@@]([H])(CC[C@@]4(C)[C@]/3(C)CC[C@@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=C\C[C@@]45[H])C6(C)C)OC[C@H](O)[C@H](O)[C@H]7OC(C)=O3(*)O)CC[C@@H](C)[C@@](C)(O)[C@@]45[H])C6(C)C)[C@H](OC(C)=O)[C@H]7O SMIT08716 MOL007241|MOL007242 itcm_i_9043 9045 xanthogalenol 265659-35-6 14309735 CHEMBL466334 CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)OC)C 2 SMIT10272 MOL009091 itcm_i_9045 9046 7-hydroxy-3-(2-ketochromen-7-yl)-6-methoxy-coumarin 2034-69-7 5281406 CHEMBL508494 COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O 4 SMIT07316 MOL005578 itcm_i_9046 9047 2''-o-acetylplatycodin d2 57998226 B1(O[C@@H]2C[C@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)N5CC6=C(C5)C(=CC=C6)F 1 SMIT14163 TCMID_I_487 itcm_i_9047 9048 anglica polysacharide SMIT18620 TCMID_I_24458 itcm_i_9048 9050 laccaic acid d 18499-84-8 9883304 CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O 2 SMIT04559 MOL002286 itcm_i_9050 9051 pyrrolidine, 1-((2e,4e)-1-oxo-2,4-decadienyl)- 78910-33-5 6440616 CHEMBL2205104 CCCCC/C=C/C=C/C(=O)N1CCCC1 CCCCCC=CC=CC(=O)N1CCCC1 0 SMIT05021 MOL002849 itcm_i_9051 9052 homoovientin 4261-42-1 114776 CHEMBL239559 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 SMIT02421 TCMID_I_25116 itcm_i_9052 9053 cinchonain id 7-o-Β-glucopyranoside O=C6CC(c1ccc(O)c(O)c1)c5c(OC2OC(CO)C(O)C(O)C2O)cc4OC(c3ccc(O)c(O)c3)C(O)Cc4c5O6 3 SMIT13324 MOL012580 itcm_i_9053 9054 yuanhuadine 76402-66-9 6440572 CHEMBL1911631 CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO 0 SMIT00373 TCMID_I_24944 MOL005586 itcm_i_9054 9055 (?-10-epi-Γ-eudesmol 12309818 C[C@]12CCCC(=C)[C@H]1C[C@@H](CC2)C(C)(C)O 0 SMIT15257 TCMID_I_6911 itcm_i_9055 9056 (?-lyoniresinol-2a-sulfate SMIT16379 TCMID_I_13247 itcm_i_9056 9057 kaempferol 7-o-alpha-l-rhamnopyranoside 20196-89-8 25079965 CHEMBL1289337 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O 3 SMIT11199 MOL010129 itcm_i_9057 9058 oleanolicacid 3-o-Β-d-xylopyranosyl(1?)-Α-l-arabinopyranoside SMIT16983 TCMID_I_16051 itcm_i_9058 9059 camptothin b 95263-70-0 OC1COC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c(O)cc3C(=O)OC1C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(O)c5Oc6cc7C(=O)Oc8c(O)c(O)cc9C(=O)Oc(c6O)c7c89)C=O 8 SMIT07288 MOL005543 itcm_i_9059 9060 ganoderenic acid h 120462-48-8 72728372 CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O 0 SMIT12108 MOL011177 itcm_i_9060 9061 2-(Β-d-glucopyranosyloxy)-4-hydroxy-benzeneacetonirtile C1(=C(C=CC(=C1)O)CC#N)O[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO SMIT12273 MOL011354 itcm_i_9061 9062 korepimedoside b 174286-13-6 5318837 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)OC(=O)C)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC(=O)C)OC(=O)C 3 SMIT06363 TCMID_I_12269 MOL004439 itcm_i_9062 9063 2-o-(beta-d-glucopyranosyl)-ascorbic acid 54693473 CHEMBL2011961 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O 0 SMIT10730 MOL009630 itcm_i_9063 9064 tropeolin 3012-37-1 18170 CHEMBL2251721 C1=CC=C(C=C1)CSC#N C1=CC=C(C=C1)CSC#N 1 SMIT05924 MOL003923 itcm_i_9064 9065 amylol 71-41-0 6276 CHEMBL14568 CCCCCO CCCCCO 0 SMIT05181 MOL003040 itcm_i_9065 9066 damascenone 23696-85-7 5366074 CHEMBL3733030 C/C=C/C(=O)C1=C(C=CCC1(C)C)C CC=CC(=O)C1=C(C=CCC1(C)C)C 0 SMIT05579 MOL003520 itcm_i_9066 9067 1,7-bis(4-hydroxyphenyl)-1-heptene-3,5-dione C1=CC(=CC=C1CCC(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT00914 TCMID_I_2470 MOL004252 itcm_i_9067 9068 (?-denudatin b 10915273 C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT14988 TCMID_I_5134 itcm_i_9068 9069 gypenoside lxiii C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)CO)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT10995 TCMID_I_9166 MOL009915 itcm_i_9069 9070 cnidimol b 103629-81-8 21603473 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(CO)O)O CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(CO)O)O 2 SMIT05646 TCMID_I_26688 MOL003600 itcm_i_9070 9071 lobetyol 136171-87-4 5807986 C/C=C/C#CC#CC(C(/C=C/CCCO)O)O CC=CC#CC#CC(C(C=CCCCO)O)O 0 SMIT07714 TCMID_I_12935 MOL006034 itcm_i_9071 9072 (b)-sitosterol 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT02335 TCMID_I_24894 itcm_i_9072 9073 egdee 629-14-1 12375 CHEMBL1877517 CCOCCOCC CCOCCOCC 0 SMIT09947 MOL008710 itcm_i_9073 9074 corynoloxine 31470-65-2 101324793 C[C@@]12[C@H]3C4=CC5=C(C=C4CC1O[C@H](N3C)C6=C2C=CC7=C6OCO7)OCO5 CC12C3CC4=CC5=C(C=C4C1N(C(O3)C6=C2C=CC7=C6OCO7)C)OCO5 2 SMIT06161 TCMID_I_4117 MOL004199 itcm_i_9074 9075 (5s)-5-butyloxolan-2-one 107797-25-1 7057972 CCCC[C@H]1CCC(=O)O1 CCCCC1CCC(=O)O1 0 SMIT06498 MOL004608 itcm_i_9075 9076 wistariasapogenol a 124657-60-9 CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT05710 TCMID_I_22681 MOL003674 itcm_i_9076 9077 ligustilide 4431-01-0 5319022 CHEMBL481246 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 CCCC=C1C2=C(C=CCC2)C(=O)O1 0 SMIT12634 TCMID_I_12819 MOL011782 itcm_i_9077 9078 3-o-[β-d-glucopyranosyl-(1->2)-β-d-glucuronopyranosyl-oleanolic acid- 28-o-β-d-glucopyranoside CC8(C)CCC7(C(=O)OC1OC(CO)C(O)C(O)C1O)CCC6(C)/C(=C\CC5C4(C)CCC(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(C)(C)C4CCC56C)C7C8 0 cf_6981 itcm_i_9078 9079 b-methylaseculetin 5319502 CHEMBL313244 CC1=CC(=O)OC2=CC(=C(C=C12)O)O 2 SMIT18895 TCMID_I_25528 itcm_i_9079 9080 3-methyl-2-pent-2-enyl-cyclopent-2-enone 6261-18-3 1549019 CC/C=C/CC1=C(CCC1=O)C CCC=CCC1=C(CCC1=O)C 0 SMIT05193 MOL003057 itcm_i_9080 9081 qt_hydroxysafflor-yellow-a O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@@H]2O 1 SMIT04909 MOL002718 itcm_i_9081 9082 digitogenin 511-34-2 441886 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1 CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)O)C)OC1 0 SMIT11298 MOL010236 itcm_i_9082 9083 bdma 103-83-3 7681 CHEMBL45591 CN(C)CC1=CC=CC=C1 CN(C)CC1=CC=CC=C1 1 SMIT06612 MOL004753 itcm_i_9083 9084 2,6-dimethyl-3(e),5(e),7-octatrien- 2-ol C/C=C/C(C)=C\C=C\C(C)(C)C 0 SMIT03660 MOL001208 itcm_i_9084 9085 gypenoside liv 95017-16-6 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT10981 TCMID_I_9158 MOL009901 itcm_i_9085 9086 methyl 2Α,3Α-dihydroxyursa-12,20(30)-dien-28-oate 21669108 C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)OC)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C 0 SMIT16589 TCMID_I_14299 itcm_i_9086 9087 jolkinolide b 37905-08-1 161954 CHEMBL404387 CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C 0 SMIT11236 MOL010166 itcm_i_9087 9088 methyl-n-pentyl ketone 110-43-0 8051 CHEMBL18893 CCCCCC(=O)C 0 SMIT16696 TCMID_I_14660 itcm_i_9088 9089 ginsenoside rh5 10699455 CHEMBL454530 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)OC)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC)C 0 SMIT13389 cf_4710 MOL012650 itcm_i_9089 9090 1-cyclohexene-1-propanol,a,2,6,6-tetramethyl 3293-47-8 579336 CC1=C(C(CCC1)(C)C)CCC(C)O CC1=C(C(CCC1)(C)C)CCC(C)O 0 SMIT06928 MOL005126 itcm_i_9090 9091 ganosporeric acid a(1) 21121497 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT19198 TCMID_I_31007 itcm_i_9091 9092 Β-gurjunene 17334-55-3 28481 CC1CCC=C2C1(C3C(C3(C)C)CC2)C CC1CCC=C2C1(C3C(C3(C)C)CC2)C 0 SMIT12343 MOL011446 itcm_i_9092 9093 5-methyl-tetradecane 25117-32-2 98976 CCCCCCCCCC(C)CCCC CCCCCCCCCC(C)CCCC 0 SMIT00379 TCMID_I_23794 MOL005299 itcm_i_9093 9094 g6657_sigma 3371-27-5 9882981 CHEMBL264167 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT07563 MOL005866 itcm_i_9094 9095 caspicaosides i cf_6432 itcm_i_9095 9096 germacrane d 645-10-3 543807 CC1CCCC(CCC(CC1)C(C)C)C CC1CCCC(CCC(CC1)C(C)C)C 0 SMIT06140 MOL004176 itcm_i_9096 9097 (1r)-camphor-10-sulfonic acid 35963-20-3 131278 CC1(C2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C 0 SMIT05597 MOL003540 itcm_i_9097 9098 7,8-dihydroxy-2-(3,4-dihydroxyphenyl)-1,2-dihydronaphthalene-1,3-dicarboxylic acid O=C(O)/C2=C/c1ccc(O)c(O)c1C(C(=O)O)C2c3ccc(O)c(O)c3 2 SMIT12485 MOL011612 itcm_i_9098 9099 2,7-dimethylnaphthalene 582-16-1 11396 CHEMBL195036 CC1=CC2=C(C=C1)C=CC(=C2)C CC1=CC2=C(C=C1)C=CC(=C2)C 2 SMIT07780 MOL006110 itcm_i_9099 9100 [(3s,3ar,6s,7ar)-6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3h-benzofuran-3-yl]methyl benzoate 98751-77-0 10471123 C[C@@]1(C[C@@H]2[C@H](CC1=O)[C@H](C(=O)O2)COC(=O)C3=CC=CC=C3)O CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O 1 SMIT04266 MOL001923 itcm_i_9100 9101 khellol 478-79-5 164613 COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO 3 SMIT06042 TCMID_I_12218 MOL004060 itcm_i_9101 9102 nerolidol-3-o-α-l-rhamnopyranosyl-(1->4)-α-l-rhamnopyranosyl-(1->2)-β-d-glucopyranoside C=C[C@@](C)(CC/C=C(C)\CC/C=C(C)\C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]3O 0 cf_4429 itcm_i_9102 9103 nootkatene 5090-61-9 25200342 C[C@@H]1CC=CC2=CC[C@H](C[C@@]12C)C(=C)C CC1CC=CC2=CCC(CC12C)C(=C)C 0 SMIT06046 MOL004066 itcm_i_9103 9104 (-)(2r,3s)-2,3-dihydro-2-(4-hydroxy-3-methoxy phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester CCCC(=O)CCc3cc(OC)c2OC(c1ccc(O)c(OC)c1)C(CO)c2c3 2 SMIT13012 MOL012224 itcm_i_9104 9105 propapyriogenina1 72933-73-4 [H][C@@]1/2CC(C)(C)C(=O)C[C@]1(C(=O)O)CC[C@]3(C)C2=C/[C@@H](OC)[C@@]5([H])[C@@]3(C)CC[C@@]4([H])C(C)(C)C(=O)CC[C@@]45C 0 SMIT09341 MOL008003 itcm_i_9105 9106 veranisatin a 153445-92-2 127870 CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O 0 cf_241 TCMID_I_22368 itcm_i_9106 9107 scopine 498-45-3 1274465 CHEMBL4303435 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O CN1C2CC(CC1C3C2O3)O 0 SMIT05454 TCMID_I_19526 MOL003372 itcm_i_9107 9108 benzoylmesaconine TCMID_I_43392 MOL002093 itcm_i_9108 9109 16-epi-isositsirikine 6519-27-3 6436828 CHEMBL3940308 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34 CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 2 SMIT03176 MOL000621 itcm_i_9109 9110 o-xylenol 526-75-0 10687 CHEMBL1490403 CC1=C(C(=CC=C1)O)C CC1=C(C(=CC=C1)O)C 1 SMIT09572 MOL008260 itcm_i_9110 9111 2,2,4-trimethylpentanol 123-44-4 31258 CC(C)CC(C)(C)CO CC(C)CC(C)(C)CO 0 SMIT12518 MOL011647 itcm_i_9111 9112 cynanoside,a CO[C@@H]6C[C@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]3C/C2=C/CC(C(=O)O)C(CCC(=O)c1ccoc1C)[C@]2(C)C[C@@H]3O)C[C@H]4OC)C[C@H]5OC)O[C@H](C)[C@H]6O 1 SMIT08422 TCMID_I_27735 MOL006882 itcm_i_9112 9113 pectolinarigenin 520-12-7 5320438 CHEMBL78010 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 SMIT07542 TCMID_I_16743 MOL005842 itcm_i_9113 9114 3-o-[Α-l-rhamnopyranosyl-(1?)Β-d-glucopyranosiduronic acid] oleanolic acid COC(=O)C7OC(O[C@H]5CCC1(C)[C@H](CCC4(C)C1CCC3C2CC(C)(C)CCC2(C(=O)O)CCC34C)C5(C)C)C(O)[C@@H](OC6OC(C)C(O)C(O)C6O)C7O 0 SMIT13053 MOL012280 itcm_i_9114 9115 beta-chamigrene 18431-82-8 442353 CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C CC1=CCC2(CC1)C(=C)CCCC2(C)C 0 SMIT02819 TCMID_I_27358 MOL000162 itcm_i_9115 9116 dibutyl (2r)-2-hydroxybutanedioate 146452-19-9 10467092 CCCCOC(=O)C[C@H](C(=O)OCCCC)O CCCCOC(=O)CC(C(=O)OCCCC)O 0 SMIT08668 MOL007183 itcm_i_9116 9117 l-sulforaphane 142825-10-3 9577379 CHEMBL128136 C[S@@](=O)CCCCN=C=S CS(=O)CCCCN=C=S 0 SMIT09691 MOL008388 itcm_i_9117 9118 gensenoside- rb1 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT08304 MOL006736|MOL011393 itcm_i_9118 9119 aviculin 156765-33-2 10391477 CHEMBL2332673 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H](CC3=CC(=C(C=C3[C@@H]2C4=CC(=C(C=C4)O)OC)O)OC)CO)O)O)O CC1C(C(C(C(O1)OCC2C(CC3=CC(=C(C=C3C2C4=CC(=C(C=C4)O)OC)O)OC)CO)O)O)O 2 SMIT14430 TCMID_I_2040 itcm_i_9119 9120 aloveroside_qt CO[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@](C)(O)/C=C/c1ccc(O)cc1)O[C@@H]2CO 1 SMIT06859 MOL005040 itcm_i_9120 9121 [epicatechin-(4Β?)] 5-epicatechin 88847-05-6 16129623 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 12 SMIT15251 TCMID_I_6856 itcm_i_9121 9122 yuanhuapine 73347309 CHEMBL2376819 C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)C CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)C 1 SMIT02338 TCMID_I_24900 itcm_i_9122 9123 cynanoside,n CO[C@H]5C[C@@H](O[C@@H]4C/C3=C/CC2C(=O)C(C)(c1ccoc1C)CCC2[C@]3(C)C[C@H]4O)O[C@@H](C)[C@H]5O[C@@H]8C[C@@H](OC)[C@H](O[C@@H]7C[C@H](OC)[C@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O7)[C@H](C)O8 1 SMIT08440 TCMID_I_28105 MOL006900 itcm_i_9123 9124 (9r,10s)-epoxyheptadecan-4,6-diyn-3-one 129716080 CCCCCCCCCCC#CC#CC(=O)CC=O CCCCCCCCCCC#CC#CC(=O)CC=O 0 SMIT15285 TCMID_I_7103 itcm_i_9124 9125 torachrysone,8-o-[beta-d-glucopyranosyl(1-3)-o-beta-d-glucopyranosyl(1-6)-o-beta-d-glucopyranoside] [H][C@]13CC12C[C@H](C)C(=O)[C@]2([H])C3(C)C 0 SMIT08100 TCMID_I_28601 MOL006492 itcm_i_9125 9126 (r)-(6-methoxy-4-quinolyl)-[(2r,4r,5s)-5-vinylquinuclidin-2-yl]methanol 130-95-0 3034034 CHEMBL170 COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O 2 SMIT10310 MOL009137 itcm_i_9126 9127 belamcandaquinone b 152430-94-9 102276390 CCCC/C=C\CCCCCCCCCC1=C(C(=CC(=C1)OC)O)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCCC/C=C\CCCC CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)O)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCCCC=CCCCC 1 SMIT05775 MOL003748 itcm_i_9127 9128 kanzonols t C/C=C/C(C)=C\C=C\C(C)(C)C 0 SMIT06669 MOL004819 itcm_i_9128 9129 jujubogenin 54815-36-0 15515703 CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O)C)(C)O)C CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C 0 SMIT13696 cf_5160 TCMID_I_11904 MOL012987 itcm_i_9129 9130 cynanoside,l_qt Cc1occc1C4CCC3[C@H](C/C=C\2C[C@H](O)[C@@H](O)C[C@]23C)C4=O 1 SMIT08437 MOL006897 itcm_i_9130 9131 trimethylphosphine oxide 676-96-0 69609 CP(=O)(C)C CP(=O)(C)C 0 SMIT13624 MOL012900 itcm_i_9131 9132 phenylproprylacetate SMIT01916 TCMID_I_23856 itcm_i_9132 9133 bolusanthol b 10594416 CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C 2 SMIT04054 MOL001678 itcm_i_9133 9134 pulchinenoside a_qt 85999-40-2 21672692 CHEMBL251308 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O 0 SMIT04248 MOL001900 itcm_i_9134 9135 14(r)-hydroxy-7β-isovaleryloxyoplop-8(10)-en-2-one C=C1[C@H](OC(=O)CC(C)C)C[C@@H](C(C)C)[C@H]2[C@H]1CC(=O)[C@@H]2[C@@H](C)O 0 cf_3718 TCMID_I_10264 itcm_i_9135 9136 akeboside stj 6325133 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)O)O)O)O)O)O 0 cf_4246 TCMID_I_820 itcm_i_9136 9137 degalactotigonin 39941-51-0 162401 CHEMBL454566 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 0 cf_6120 TCMID_I_4869 itcm_i_9137 9138 2-butyl-1,1,3-trimethyl cyclohexane 54676-39-0 549926 CCCCC1C(CCCC1(C)C)C CCCCC1C(CCCC1(C)C)C 0 SMIT12433 MOL011553 itcm_i_9138 9139 croomine 71239-66-2 3085457 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@]34C[C@H](C(=O)O4)C CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C 0 SMIT10524 TCMID_I_26216 MOL009385 itcm_i_9139 9140 cyclopentenylpyrrolidine 1916979 81570 C1CCN(C1)C2=CCCC2 C1CCN(C1)C2=CCCC2 0 SMIT10783 MOL009693 itcm_i_9140 9141 pseudo-ginsenosidert5_qt 98474-78-3 21633075 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C 0 SMIT13414 MOL012678 itcm_i_9141 9142 tereton 79-20-9 6584 CHEMBL14079 CC(=O)OC CC(=O)OC 0 SMIT04343 MOL002025 itcm_i_9142 9143 isofebrifugine 32434-44-9 9851693 CHEMBL105789 C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1 C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1 2 SMIT09506 TCMID_I_26730 MOL008187 itcm_i_9143 9144 cynanoside,f_qt C[C@H]1[C@@]5(C)OC=[C+]14CCCC3[C@H](C/C=C\2C[C@H](O)[C@@H](O)CC23)C(=O)O[C@@H]4CO5 0 SMIT08429 MOL006889 itcm_i_9144 9145 7-hydroxy-2-methyl-3-phenyl-chromone 2859-88-3 5380976 CHEMBL489340 CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3 CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3 3 SMIT06816 MOL004992 itcm_i_9145 9146 20(r)-ginsenoside-rh1_qt 80952-71-2 21599923 CHEMBL3594353 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C 0 SMIT12349 MOL011452 itcm_i_9146 9147 biatractylolide 10813930 CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@]2(OC1=O)[C@]45C[C@]6(CCCC(=C)[C@@H]6CC4=C(C(=O)O5)C)C)C CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)C45CC6(CCCC(=C)C6CC4=C(C(=O)O5)C)C)C 0 SMIT02742 TCMID_I_32490 MOL000062 itcm_i_9147 9148 neocryptotanshinone 109664-02-0 184103 CHEMBL1209715 CC(CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O CC(CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 cf_1870 TCMID_I_15366 MOL007125 itcm_i_9148 9149 thalicarpine 5373-42-2 21470 CHEMBL507100 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC 4 SMIT19556 TCMID_I_21223 itcm_i_9149 9150 hyoscine 51-34-3 3000322 CHEMBL3084722 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 1 cf_2052 TCMID_I_10869 MOL011519 itcm_i_9150 9151 (3s,6r,8s,9s,10r,13r,14s,17r)-17-[(1r,4s)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6-diol CC6(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC1O[C@]12C(CC[C@H](O)C2(C)C)[C@]3(C)CC[C@@]4(C)C5C6 0 SMIT07941 MOL006298 itcm_i_9151 9152 6-gingerdione 61871-71-4 162952 CHEMBL2071439 CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT19206 TCMID_I_31029 MOL002488 itcm_i_9152 9153 beta-peltoboykinolic acid 24778-48-1 12016584 CHEMBL559587 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C)C 0 SMIT11226 MOL010156 itcm_i_9153 9154 miltirone ? CC/1(C)CCC(=O)C3C1=C/C=C\2C(=O)/C=C(O)\C(=O)[C@@H]23 0 SMIT08619 MOL007123 itcm_i_9154 9155 (2r,3r,4s,5r,6s)-3-isopropyl-2-methylol-6-(phenoxy)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol 134515-66-5 179289 CC(C)[C@@]1([C@H](O[C@H]([C@]([C@H]1O)(O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=CC=CC=C3)CO)O CC(C)C1(C(OC(C(C1O)(O)OC2C(C(C(C(O2)CO)O)O)O)OC3=CC=CC=C3)CO)O 1 SMIT10107 MOL008896 itcm_i_9155 9156 (22s)-cholest-5-ene-1Β,3Β,16Β,22-tetraol-1-o-Α-l-rhamnopyranosyl-16-o-Β-d-glucopyrano-side 102218030 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@@]5([C@H]4CC[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O 0 SMIT14652 TCMID_I_3579 itcm_i_9156 9157 mimengoside,d C[C@@H]9O[C@H](O[C@H]6CC[C@@]5(C)[C@H]3/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@]24CC34CC[C@H]5[C@]6(C)CO)[C@@H](O)[C@H](O[C@H]8O[C@@H](CO)[C@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]8O)[C@H]9O 0 SMIT08261 TCMID_I_27878 MOL006689 itcm_i_9157 9158 hi-dry 112-60-7 8200 CHEMBL1235254 C(COCCOCCOCCO)O C(COCCOCCOCCO)O 0 SMIT06934 MOL005133 itcm_i_9158 9159 unal 123-30-8 403 CHEMBL1142 C1=CC(=CC=C1N)O C1=CC(=CC=C1N)O 1 SMIT04666 MOL002428 itcm_i_9159 9160 Β-oplopenone 28305-60-4 14038847 CC(C)[C@@H]1CCC(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C 0 SMIT06584 MOL004722 itcm_i_9160 9161 pit 56583-49-4 124333 CHEMBL1364808 CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3 CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3 3 SMIT04557 MOL002284 itcm_i_9161 9162 hastatoside_qt 50816-24-5 92043450 C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT09986 MOL008757 itcm_i_9162 9163 methyl hexadecanoate TCMID_I_23518 itcm_i_9163 9164 triptofordin b2 5322126 CC(=O)O[C@H]1C(=O)CC(C23[C@@]1(C(C(C(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O 2 SMIT05345 cf_7076 TCMID_I_21984 MOL003233 itcm_i_9164 9165 paryriogenin b COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09352 MOL008014 itcm_i_9165 9166 angustidine 40217-50-3 3084770 CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45 CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45 4 SMIT09748 TCMID_I_1244 MOL008458 itcm_i_9166 9167 anacaridic acid c 5318418 CCC/C=C/C/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT19087 TCMID_I_30594 itcm_i_9167 9168 3-methylene-1,5,5-trimethylcyclohexene 16609-28-2 140110 CC1=CC(=C)CC(C1)(C)C CC1=CC(=C)CC(C1)(C)C 0 SMIT08273 MOL006703 itcm_i_9168 9169 panose c 193471 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)O 0 SMIT17107 TCMID_I_16609 itcm_i_9169 9170 Α-euphol 21145180 C[C@H](CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT15361 TCMID_I_7611 itcm_i_9170 9171 2-methylhexadecanoic acid 27147-71-3 117384 CCCCCCCCCCCCCCC(C)C(=O)O CCCCCCCCCCCCCCC(C)C(=O)O 0 SMIT09579 MOL008267 itcm_i_9171 9172 santlic acid SMIT18835 TCMID_I_25341 itcm_i_9172 9173 cucurbitacin f 5939-57-1 5281320 CHEMBL488312 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C 0 SMIT04679 TCMID_I_4320 MOL002445 itcm_i_9173 9174 tigogenone 470-07-5 101692 CHEMBL1770684 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1 0 SMIT09788 TCMID_I_21372 MOL008506 itcm_i_9174 9175 kudzusapogenol c 96820-47-2 12442850 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC([C@H](C2)O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)CO)O)C)C 0 SMIT16207 TCMID_I_12305 itcm_i_9175 9176 1-oxo-4Α-acetoxyeudesma-2,1(13)-dien-12,8Β-olide 101642423 CC(=O)O[C@@]1(C=CC(=O)[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C)C 0 SMIT17025 TCMID_I_16277 itcm_i_9176 9177 aminobutyl canavalmine 9994246 C(CCNCCCCNCCCNCCCCN)CN 0 SMIT14261 TCMID_I_1045 itcm_i_9177 9178 scabioside c 17233-22-6 11556805 CHEMBL466974 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT19563 TCMID_I_25327 itcm_i_9178 9179 cis,trans-4,5-diethyl-3,5-octadiene 21293-02-7 5358324 CC/C=C(\CC)/C(=C\CC)/CC CCC=C(CC)C(=CCC)CC 0 SMIT12692 MOL011844 itcm_i_9179 9180 3'-hydroxy-4',5',6,7,8-pentamethoxyflavone 10715291 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O 3 SMIT19259 TCMID_I_31251 itcm_i_9180 9181 kudinoside g 44566332 CHEMBL505926 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O 0 SMIT08126 TCMID_I_12301 MOL006521 itcm_i_9181 9182 3,3-dimethylhexane 563-16-6 11233 CCCC(C)(C)CC CCCC(C)(C)CC 0 SMIT12776 MOL011946 itcm_i_9182 9183 Β-sitosterol-3-(6-palmitoyl)glucopyranoside C(CCCCCCCCCCCCCC(=O)OC[C@@]1([C@H](C[C@@H]([C@H](O1)O[C@@H]1CC[C@@]2(C(=CC[C@@H]3[C@@H]2CC[C@@]2([C@@H]3CC[C@H]2[C@@H](C)CC[C@@H](C(C)C)CC)C)C1)C)O)O)O)C SMIT01137 TCMID_I_19974 MOL001318 itcm_i_9183 9184 (2r,3s,4r)-2-(3,4-dihydroxyphenyl)-4-[(2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-8-[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-yl]chroman-3,5,7-triol CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT08753 MOL007286 itcm_i_9184 9185 (7r)-7-methylheptadecane 20959-33-5 10848577 CCCCCCCCCC[C@H](C)CCCCCC CCCCCCCCCCC(C)CCCCCC 0 SMIT07266 MOL005519 itcm_i_9185 9186 methyl ganoderate g 98665-23-7 [H][C@]1([C@H](C)CC(=O)CC(C)C(=O)OC)CC(=O)[C@@]2(C)/C4=C(C(=O)[C@@H](O)[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])C[C@@H]4O 0 SMIT12222 MOL011299 itcm_i_9186 9187 isoflavanone 4737-27-3 160767 CHEMBL2011171 C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3 C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3 2 SMIT03007 MOL000398 itcm_i_9187 9188 kadsulignan d 101938318 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C(=CC)C)(C)O)C 1 SMIT10381 TCMID_I_11996 MOL009221 itcm_i_9188 9189 soyasapogenol d 65892-76-4 46173903 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)OC)(C)C)C)(C)CO)O CC1(CC(C2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C)OC)C 0 SMIT10827 TCMID_I_20103 MOL009741 itcm_i_9189 9190 ginsenoside rb0 SMIT02395 TCMID_I_25050 itcm_i_9190 9191 24-epicampesterol 4651-51-8 5283637 CHEMBL485421 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT03915 MOL001510 itcm_i_9191 9192 rugosin c 84744-50-3 101590860 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O 6 SMIT17515 TCMID_I_19041 MOL009121 itcm_i_9192 9193 4,8,12-trimethyl tridecanoicacid 101094508 C[C@H](CCC[C@H](C)CCC(=O)O)CCCC(C)C 0 SMIT18049 TCMID_I_21960 itcm_i_9193 9194 (1r,2r,5s)-2-isopropyl-5-methylcyclohexanol 20747-49-3 6566020 C[C@H]1CC[C@@H]([C@@H](C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT11299 MOL010237 itcm_i_9194 9195 3,7,8-tri-o-methylellagic acid 1617-49-8 5281860 CHEMBL451476 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC 4 SMIT07556 MOL005858 itcm_i_9195 9196 artemisinie SMIT01869 TCMID_I_23726 itcm_i_9196 9197 nonadecylic acid 646-30-0 12591 CHEMBL1169674 CCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT07654 MOL005971 itcm_i_9197 9198 platycogenic acid c 26121-81-3 69569686 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C CC1(CC2C3=CCC4C(C3(CC(C2(CC1O)C(=O)O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C 0 SMIT07733 TCMID_I_24281 MOL006054 itcm_i_9198 9199 stigmasta-5,22-dien-3-beta-yl acetate 4651-48-3 6437330 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C 0 SMIT08950 MOL007536 itcm_i_9199 9200 isotachioside 31427-08-4 15098566 COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT13893 TCMID_I_11723 MOL013207 itcm_i_9200 9201 uvangoletin 76444-56-9 6483649 COC1=CC(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O COC1=CC(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O 2 SMIT09126 TCMID_I_22271 MOL007748 itcm_i_9201 9202 methylcyclopentane 5310-57-6 7296 CHEMBL30940 CC1CCCC1 CC1CCCC1 0 SMIT06759 TCMID_I_39236 MOL004920 itcm_i_9202 9203 3-methyl-2,3-dihydro-furan 1708-27-6 102677 CC1COC=C1 CC1COC=C1 0 SMIT12947 MOL012149 itcm_i_9203 9204 dimethylallylumbelliferone, 0- 10387-50-5 320362 CHEMBL156692 CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C 2 SMIT08218 MOL006633 itcm_i_9204 9205 emodin-8-beta-dglucoside 518-82-1 3220 CHEMBL289277 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O 2 SMIT08089 TCMID_I_30021 MOL006479 itcm_i_9205 9206 eotragol methylchavicol SMIT18797 TCMID_I_25182 itcm_i_9206 9207 (4s)-2,4-dimethylhexane 589-43-5 22810193 CC[C@H](C)CC(C)C CCC(C)CC(C)C 0 SMIT06735 MOL004890 itcm_i_9207 9208 notoginsenoside i 85043960 CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT16941 cf_4831 TCMID_I_15818 itcm_i_9208 9209 monogalactosyl diglycerides SMIT02045 TCMID_I_24201 itcm_i_9209 9210 methyl (1r,4as,6s,7r,7as)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate 18524-94-2 87691 CHEMBL1081584 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT04057 MOL001681 itcm_i_9210 9211 santolina triene 2153-66-4 519872 CC(=CC(C=C)C(=C)C)C CC(=CC(C=C)C(=C)C)C 0 SMIT13198 TCMID_I_33150 MOL012447 itcm_i_9211 9212 pyruvophenone 579-07-7 11363 CHEMBL192258 CC(=O)C(=O)C1=CC=CC=C1 CC(=O)C(=O)C1=CC=CC=C1 1 SMIT05584 MOL003525 itcm_i_9212 9214 2-methyl-3-butene-1-ol 4516-90-9 94292 CC(CO)C=C CC(CO)C=C 0 SMIT08937 MOL007522 itcm_i_9214 9215 chd 81-25-4 221493 CHEMBL205596 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 SMIT10890 MOL009807 itcm_i_9215 9216 docosyl caffeate 28593-92-2 5316952 CHEMBL1933863 CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT06760 TCMID_I_6538 MOL004921 itcm_i_9216 9217 1Β,2Α,3Β,19Α-tetrahydroxyurs-12-en-28-oic acid 14312996 CHEMBL514595 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT00998 TCMID_I_21154 MOL006177 itcm_i_9217 9218 perlatolic acid 529-47-5 174857 CHEMBL2006643 CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC 2 SMIT07386 TCMID_I_31774 MOL005661 itcm_i_9218 9219 guggulsterol v 6120-71-4 9981824 CHEMBL1825076 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)OC(=O)C)C 0 SMIT03481 MOL000997 itcm_i_9219 9220 methylhexadecanate SMIT16637 TCMID_I_14476 itcm_i_9220 9221 hokbusine a 86500-43-8 24832661 CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC)OC)OC)O)COC 1 SMIT04662 TCMID_I_9573 MOL002420 itcm_i_9221 9222 lucidenicacid h SMIT16352 TCMID_I_13026 itcm_i_9222 9223 8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene 15423-57-1 5281519 CHEMBL448125 C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C CC1=CCCC(=CCC(=C(C)C)CC1)C 0 SMIT03170 MOL000613 itcm_i_9223 9224 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone 129145-51-3 14604078 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)C 3 SMIT06711 MOL004864 itcm_i_9224 9226 picfeltarraenin ia TCMID_I_17280 itcm_i_9226 9227 hopenol-b 58801-23-3 10093995 CHEMBL254343 CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C 0 SMIT02403 TCMID_I_25075 itcm_i_9227 9228 daturametelamdie b CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT12378 MOL011493 itcm_i_9228 9229 2-hydroxy-propylene 141483 CC(=C)O 0 SMIT15908 TCMID_I_10662 itcm_i_9229 9230 2-n-tridecyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 SMIT00865 cf_3641 TCMID_I_21607 MOL006581 itcm_i_9230 9231 (2r)-butan-2-amine 13250-12-9 2724537 CC[C@@H](C)N CCC(C)N 0 SMIT06388 MOL004468 itcm_i_9231 9232 neotuberostemoninol 12067195 CC[C@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@]3([C@@]14CCCCN(C4=O)[C@@H](C3)[C@@H]5C[C@@H](C(=O)O5)C)O CCC1C2C(C(C(=O)O2)C)C3(C14CCCCN(C4=O)C(C3)C5CC(C(=O)O5)C)O 0 SMIT10538 MOL009405 itcm_i_9232 9233 methylpyrazine 109-08-0 7976 CHEMBL479791 CC1=NC=CN=C1 CC1=NC=CN=C1 1 SMIT08476 MOL006939 itcm_i_9233 9234 4h-xanthalongin C=C1C(=O)O[C@@H]2C[C@H](C)/C(CC[C@@H](C)O)=C\C[C@H]12 0 SMIT18232 cf_3342 TCMID_I_22731 itcm_i_9234 9235 wuchuyine 11034-73-4 SMIT01965 TCMID_I_23979 itcm_i_9235 9236 alpha-carotene/ beta,epsilon-carotene 7488-99-5 6419725 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C 0 SMIT09931 MOL008691 itcm_i_9236 9237 cluytyl ferulate 101959-37-9 5743442 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT11654 TCMID_I_3852 MOL010640 itcm_i_9237 9238 methyl 9-octadecanoate SMIT18878 TCMID_I_25490 itcm_i_9238 9239 glansrin b Oc1c(cc2c(-c3c(cc(c4c3Oc3c(O4)c(c(c(c3)O)O)O)O)C(=O)OC[C@@H]3[C@@H](OC2=O)[C@H]2[C@H]([C@@H](O3)O)OC(=O)c3c(-c4c(C(=O)O2)cc(c(c4O)O)O)c(c(c(c3)O)O)O)c1O)O SMIT10284 TCMID_I_8504 MOL009107 itcm_i_9239 9240 diosgenin,dehydro 1672-65-7 337494 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1 0 SMIT02806 MOL000140 itcm_i_9240 9241 白花蛇舌草素 SMIT18431 TCMID_I_23754 itcm_i_9241 9242 1,8-dihydroxy-2,3,4,5-tetramethoxyxanthone 146681585 COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O 3 SMIT09305 MOL007964 itcm_i_9242 9243 awobanin_qt O=C(/C=C/c1ccc(O)cc1)OC[C@H]5O[C@@H](Oc3cc2c(O)cc(O)cc2[o+]c3c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]5O 4 SMIT08393 MOL006840 itcm_i_9243 9244 6-feruloylcatalpol_qt 770721-33-0 24121289 CHEMBL2332349 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT04973 MOL002788 itcm_i_9244 9245 phlorizin 60-81-1 6072 CHEMBL245067 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O 2 SMIT04008 TCMID_I_33365 MOL001623 itcm_i_9245 9246 suspensaside a 132550846 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OCC(O3)C4=CC(=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C3C(O2)OCC(O3)C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O 2 SMIT05407 MOL003313 itcm_i_9246 9247 ga122-isolactone C=C1C[C@]25C[C@H]1[C@H](O)C[C@H]2/C4=C/[C@@H]3C[C@@](C)(C(=O)O3)C4C5C(=O)O 0 SMIT03783 TCMID_I_26392 MOL001344 itcm_i_9247 9248 gama-asarone SMIT02272 TCMID_I_24738 itcm_i_9248 9249 thymoquinol 5-glucoside O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO)OC1=CC(=C(C=C1C)O)C(C)C SMIT10140 MOL008937 itcm_i_9249 9250 kaempferol 3-o-Α-l-(2',4'-di-z-p-coumaroyl)-rhamnoside 51136469 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O 5 SMIT16147 TCMID_I_12036 itcm_i_9250 9251 sbb005938 515-03-7 7093249 CHEMBL464176 C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O)(C)C CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C 0 SMIT13808 MOL013111 itcm_i_9251 9252 kudinoside d 173792-61-5 134715175 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7[C@](C8(CC[C@]7(CC[C@]65C)C(=O)O8)C)(C)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT08121 TCMID_I_12298 MOL006516 itcm_i_9252 9253 (1r,5r)-6,6-dimethyl-2-methylene-3-norpinanone 16812-40-1 121719 CC1(C2CC1C(=C)C(=O)C2)C CC1(C2CC1C(=C)C(=O)C2)C 0 SMIT08844 MOL007397 itcm_i_9253 9254 2-methylbut-2-en-1-ol 497-02-9 6433417 C/C=C(\C)/CO CC=C(C)CO 0 SMIT11617 MOL010596 itcm_i_9254 9255 2-methyl butanal SMIT18459 TCMID_I_23895 itcm_i_9255 9256 croweacin 484-34-4 5316141 COC1=C(C=CC2=C1OCO2)CC=C COC1=C(C=CC2=C1OCO2)CC=C 1 SMIT04026 TCMID_I_4275 MOL001643 itcm_i_9256 9257 delta 7-stigmastenol 441837 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT00939 TCMID_I_24704 MOL000095|MOL002643 itcm_i_9257 9258 Α-spinasterol-Β-d-glucoside 101932119 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT17775 TCMID_I_20153 itcm_i_9258 9260 4-[(2s,3r)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol 4263-87-0 5372367 CHEMBL4163889 COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO 2 SMIT10239 MOL009053 itcm_i_9260 9261 bruceantarin 41451-76-7 3084828 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O 1 cf_5715 TCMID_I_2659 itcm_i_9261 9262 spectabiline 520-55-8 73414 C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)OC(=O)C)(C)O CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O 0 SMIT07005 TCMID_I_20124 MOL005213 itcm_i_9262 9263 4,6-dimethyl-dodecan 61141-72-8 545627 CCCCCCC(C)CC(C)CCC CCCCCCC(C)CC(C)CCC 0 SMIT10902 MOL009819 itcm_i_9263 9264 (3r,7r,8s,9s,10s,13r,14s,17r)-17-((2r,5s)-5-ethyl-6-methylheptan-2-yl)-3,10-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-7-ol C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09835 MOL008567 itcm_i_9264 9265 6,7-dihydroxy-indan-4-carbaldehyde 24901150 C1CC2=C(C1)C(=C(C=C2C=O)O)O C1CC2=C(C1)C(=C(C=C2C=O)O)O 1 SMIT02757 TCMID_I_26940 MOL000079 itcm_i_9265 9266 [(3s)-3,7-dimethyloct-7-enyl] acetate 67650-82-2 9017 CHEMBL1453648 CC(CCC=C(C)C)CCOC(=O)C CC(CCC=C(C)C)CCOC(=O)C 0 SMIT04714 MOL002489 itcm_i_9266 9267 (z)-4,5-dihydro-6,7-trans-dihydroxy-3-butylidene phthalide 13965087 CHEMBL499542 CCC/C=C\1/C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1 0 SMIT01049 TCMID_I_5588 MOL008527 itcm_i_9267 9268 lomatin 5325-40-6 600670 CHEMBL503137 CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C 2 SMIT13789 MOL013091 itcm_i_9268 9269 beta-amyrone 638-97-1 12306160 CHEMBL461060 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C 0 SMIT08381 MOL006819 itcm_i_9269 9270 Β-maaliene 489-29-2 101596917 CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C CC1=C2C3C(C3(C)C)CCC2(CCC1)C 0 SMIT00632 TCMID_I_13277 MOL006234 itcm_i_9270 9271 thioform 291-21-4 9264 C1SCSCS1 C1SCSCS1 0 SMIT09663 MOL008357 itcm_i_9271 9272 benzoylaconitine TCMID_I_33132 itcm_i_9272 9273 safflomin-a 78281-02-4 6443665 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O 1 SMIT04923 MOL002733 itcm_i_9273 9274 p-methoxyl methyl cinnamate itcm_i_9274 9275 oleracein a 21574472 CHEMBL3742286 C1[C@H](N(C2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)/C=C/C4=CC=C(C=C4)O)C(=O)O C1C(N(C2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=CC4=CC=C(C=C4)O)C(=O)O 2 SMIT16988 TCMID_I_16064 itcm_i_9275 9276 linoleyl acetate 5999-95-1 21159087 CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C CCCCCC=CCC=CCCCCCCCCOC(=O)C 0 SMIT04028 TCMID_I_12888 MOL001645 itcm_i_9276 9277 sessilifoliamide g 102153651 CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)[C@@]34C[C@H](N(C3=O)CCCC[C@@]1(O4)O)[C@@H]5C[C@@H](C(=O)O5)C CCC1C2C(C(C(=O)O2)C)C34CC(N(C3=O)CCCCC1(O4)O)C5CC(C(=O)O5)C 0 SMIT10549 MOL009418 itcm_i_9277 9278 celabenzine 53938-08-2 442847 C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 2 SMIT07091 TCMID_I_3356 MOL005314 itcm_i_9278 9279 mulberroside c_qt 102841-43-0 190453 CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)C CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)OC5C(C(C(CO5)O)O)O)O)O)C 3 SMIT13467 MOL012735 itcm_i_9279 9280 melevodopa 7101-51-1 23497 CHEMBL1328898 COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N COC(=O)C(CC1=CC(=C(C=C1)O)O)N 1 SMIT12238 MOL011316 itcm_i_9280 9281 oleanolic acid 3-o-[Β-d-glucuronopyranoside-6-o-ethyl ester]-28-o-Β-d-glucopyranoside CCOC(=O)C7O[C@@H](OC6CCC5(C)C4C/C=C\3C1CC(C)(C)CC[C@]1(C(=O)OC2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5[C@@]6(C)C)C(O)C(O)C7O 0 SMIT13273 MOL012527 itcm_i_9281 9282 spermine TCMID_I_20131 itcm_i_9282 9283 Α-terpinen 99-86-5 7462 CHEMBL2251642 CC1=CC=C(CC1)C(C)C 0 SMIT18463 TCMID_I_23909 itcm_i_9283 9284 castanin 550-79-8 5281704 CHEMBL464404 COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O 3 SMIT03066 MOL000467 itcm_i_9284 9285 blestrin a 14583570 COC1=CC(=CC2=C1C3=C(CC2)C=C(C=C3)O)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O COC1=CC(=CC2=C1C3=C(CC2)C=C(C=C3)O)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O 4 SMIT07491 TCMID_I_2511 MOL005779 itcm_i_9285 9286 sclareol 515-03-7 163263 CHEMBL294740 C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C 0 SMIT08586 TCMID_I_32757 MOL007077 itcm_i_9286 9287 lindenene 24173-83-9 72723223 CC1=COC2=C1C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C CC1=COC2=C1CC3C(=C)C4CC4C3(C2)C 1 SMIT12321 cf_5322 TCMID_I_12860 MOL011416 itcm_i_9287 9288 bullatantriol 99933-32-1 71430886 C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O CC12CCC(C1C(CCC2O)(C)O)CC(C)(C)O 0 SMIT03233 TCMID_I_27004 MOL000688 itcm_i_9288 9289 ()-ledene 21747-46-6 10910653 C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C CC1CCC2=C(CCC3C(C12)C3(C)C)C 0 SMIT05595 MOL003538 itcm_i_9289 9290 1-methyl-corypalline 40091 C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O 1 SMIT16568 TCMID_I_14245 itcm_i_9290 9291 kushenol b 5318891 CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC(CC=C(C)C)C(=C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC(CC=C(C)C)C(=C)C)O)C 2 SMIT08201 TCMID_I_12351 MOL006615 itcm_i_9291 9292 (4r)-4-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid 95311-94-7 14109375 CHEMBL460969 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT12193 MOL011270 itcm_i_9292 9293 ethyl-p-digallate 5317260 CCOC(=O)C1=CC(=C(C(=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O 2 SMIT09698 TCMID_I_7469 MOL008398 itcm_i_9293 9294 sedridine 501-83-7 164633 C[C@@H](C[C@@H]1CCCCN1)O CC(CC1CCCCN1)O 0 SMIT04391 MOL002082 itcm_i_9294 9295 madecassoside TCMID_I_13331 MOL007324 itcm_i_9295 9296 2,3-didehydro ga69 C=C1C[C@]25C[C@H]1[C@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT03766 TCMID_I_26403 MOL001327 itcm_i_9296 9298 jangomolide 93767-25-0 14240958 CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C 1 SMIT16102 TCMID_I_11813 itcm_i_9298 9299 (-)-catechin gallate 130405-40-2 6419835 CHEMBL129451 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT08110 MOL006504 itcm_i_9299 9300 3-methylcarbazole 4630-20-0 20746 CHEMBL1173768 CC1=CC2=C(C=C1)NC3=CC=CC=C32 CC1=CC2=C(C=C1)NC3=CC=CC=C32 3 SMIT09690 TCMID_I_14209 MOL008387 itcm_i_9300 9301 datuarmeteloside c CC6(C)CC[C@]5(C(=O)O)CC[C@@]14C[C@]13CC[C@@H]2[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)C3C/C=C4/C5C6 0 SMIT12373 MOL011488 itcm_i_9301 9302 3,4-dimethylthiophene 632-15-5 79089 CC1=CSC=C1C CC1=CSC=C1C 1 SMIT09679 MOL008374 itcm_i_9302 9303 ursan-3Β,5Α-diol SMIT18142 TCMID_I_22247 itcm_i_9303 9304 3-ethylthiophene 1795-01-3 74530 CCC1=CSC=C1 CCC1=CSC=C1 1 SMIT09658 MOL008351 itcm_i_9304 9305 4-hydroxybenzaldehyde TCMID_I_32602 itcm_i_9305 9306 13-hydroxy-9,11-octadecadienoic acid 29623-28-7 5282948 CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O CCCCCC(C=CC=CCCCCCCCC(=O)O)O 0 SMIT02995 MOL000381 itcm_i_9306 9307 lanosta-7,9(11),24-trien-3Α-acetoxy-26-oic acid [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1(CC[C@H]2[C@@H](C)CC/C=C(\C)/C(=O)O)C)C)C)OC(=O)C SMIT00867 TCMID_I_12480 MOL011265 itcm_i_9307 9308 rosacorenone C=C1C(=O)C[C@H](C(C)C)[C@@]12C/C=C(C)\CC2 0 SMIT17493 cf_4187 TCMID_I_18898 itcm_i_9308 9309 ulmoside 67708-72-9 [H][C@@]34/C=C\O[C@@H](OC2O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](O)[C@H]2O)[C@]3([H])/C(CO)=C\[C@H]4O 0 SMIT10236 TCMID_I_22177 MOL009050 itcm_i_9309 9310 paeoniflorigenone 80454-42-8 70698143 C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)O 1 SMIT08533 TCMID_I_16513 MOL007016 itcm_i_9310 9311 aspartic acid TCMID_I_23532 itcm_i_9311 9312 (-)-phillygenin 487-39-8 3083590 CHEMBL2260010 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC 2 SMIT05418 MOL003330 itcm_i_9312 9313 alisol a monoacetate CC[C@]12CC/C([C@@H](C)C[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O)=C1/C[C@H](O)C4C2CCC3[C@](C)(C)C(=O)CC[C@@]34C 0 SMIT03348 TCMID_I_892 MOL000829 itcm_i_9313 9314 (e)-4-[(1r,4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one C1[C@H](C=C([C@@H](C1(C)C)/C=C/C(=O)C)C)O SMIT07960 MOL006317 itcm_i_9314 9315 3-octenol, cis- 20125-85-3 5364475 CCCC/C=C/CCO CCCCC=CCCO 0 SMIT13111 MOL012348 itcm_i_9315 9316 diphenhydramine 58-73-1 3100 itcm_i_9316 9317 piperenol b 134476-91-8 14890283 C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O 2 SMIT13884 TCMID_I_17434 MOL013197 itcm_i_9317 9318 (-)-aba 14398-53-9 643732 CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C 0 SMIT07208 MOL005455 itcm_i_9318 9319 curculigoside 85643-19-2 158845 CHEMBL258048 COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT06096 TCMID_I_4384 MOL004126 itcm_i_9319 9320 3Β-[(Α-l-arabinopyranosyl)oxy]-19Β-hydroxy-urs-12,20(30)-dien-28-oicacid 11570733 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@](C(=C)CC5)(C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 SMIT14350 TCMID_I_1582 itcm_i_9320 9322 kaempferol-3-glucoside-7-diglucoside O=c5c(O[C@H]1OC(CO)C(O)C(O)C1O)c(c2ccc(O)cc2)oc6cc(O[C@H]4OC(CO[C@H]3OC(CO)C(O)C(O)C3O)C(O)C(O)C4O)cc(O)c56 3 SMIT12785 TCMID_I_30261 MOL011956 itcm_i_9322 9324 stesakine 77784-23-7 157110 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5OC)O)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)O)OCO3 2 SMIT08508 TCMID_I_32716 MOL006984 itcm_i_9324 9325 papyrioside l- iia_qt 59112-65-1 [H][C@@]8(O[C@H]7C[C@@H](O)[C@H](OC[C@H]6O[C@@H](OC(=O)[C@@]45CC[C@]1(C)/C(=C\[C@@H](OC)[C@@]3([H])[C@@]1(C)CC[C@@]2([H])C(C)(C)C(=O)CC[C@@]23C)[C@]4([H])CC(C)(C)C(=O)C5)[C@H](O)[C@@H](O)[C@@H]6O)O[C@@H]7CO)O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]8O 0 SMIT09343 MOL008005 itcm_i_9325 9326 2-methyl-5-(2-phenylethyl)resorcinol 162411-67-8 10376477 CHEMBL464662 CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O 2 SMIT10568 MOL009439 itcm_i_9326 9327 3,4-dimethyl-2-hexanone 19550-10-8 89184 CCC(C)C(C)C(=O)C CCC(C)C(C)C(=O)C 0 SMIT05221 MOL003087 itcm_i_9327 9328 omd 451-13-8 780 C1=CC(=C(C=C1O)CC(=O)O)O C1=CC(=C(C=C1O)CC(=O)O)O 1 SMIT08192 MOL006597 itcm_i_9328 9329 homalomentetraol CC(C)(O)C[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](O)C[C@](C)(O)C12 0 SMIT03235 TCMID_I_27002 MOL000690 itcm_i_9329 9330 ergosta-4,7,22-trien-3,6-dione 19698-66-9 [H][C@]/24CC[C@@]1(C)[C@@]([H])(CC[C@]1([H])[C@H](C)/C=C/[C@H](C)C(C)C)C2=C\C(=O)\C3=C\C(=O)CC[C@@]34C 0 SMIT12092 MOL011160 itcm_i_9330 9331 4''-hydroxyimperatorin 4''-o-Β-d-glucopyra-noside 10813352 C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT15861 TCMID_I_10230 itcm_i_9331 9332 gossypitrin 489-34-9 6452123 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O 3 SMIT12780 TCMID_I_8965 MOL011950 itcm_i_9332 9333 (4ar,5r,8r,8ar)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one 217817-09-9 10683031 CHEMBL513604 CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3(C2)C)O)(C)O CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O 1 SMIT06199 MOL004244 itcm_i_9333 9334 5-hydroxyalizarin-methylether C/C1=C/C[C@H](C(C)=O)CC1 0 SMIT08071 TCMID_I_31140 MOL006458 itcm_i_9334 9335 12-tricosanol 24897-74-3 3084429 CCCCCCCCCCCC(CCCCCCCCCCC)O CCCCCCCCCCCC(CCCCCCCCCCC)O 0 SMIT07440 TCMID_I_21580 MOL005719 itcm_i_9335 9336 (20s)-3Β-acetoxy- 12Β,16Β-trihydroxydammar-24-ene C/C(C)=C\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)[C@](C)(C)C2CC[C@]34C 0 SMIT03610 MOL001141 itcm_i_9336 9337 (z)-heptadec-3-ene CCCCCCCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](O)[C@@H](O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 1 SMIT06294 MOL004363 itcm_i_9337 9338 aurin 603-45-2 5100 CHEMBL210868 C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O 2 SMIT07982 MOL006340 itcm_i_9338 9339 1,6-dimethyl-1-isopropyl-1,2,3,4,4a,7-hexahydronaphthalene C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10718 MOL009609 itcm_i_9339 9340 lensinine 2586-96-1 160644 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC 4 SMIT19306 TCMID_I_31440 itcm_i_9340 9341 phyllaemblicin a 307503-96-4 10099785 C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)O)O)O 1 SMIT08364 MOL006802 itcm_i_9341 9342 5-hydroxy-3,7,3?4?tetramethoxyflavone itcm_i_9342 9343 (1s,2s)-2-isopropenyl-4-isopropylidene-1-methyl-1-vinylcyclohexane 29873-99-2 12309452 CC(=C1CC[C@]([C@H](C1)C(=C)C)(C)C=C)C CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C 0 SMIT03631 MOL001168 itcm_i_9343 9344 caulophyllogenin 52936-64-8 104361 CHEMBL2386968 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)C(=O)O)C 0 SMIT05477 MOL003399 itcm_i_9344 9345 ganoderic acid zeta 294674-09-2 10601916 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12155 TCMID_I_27706 MOL011227 itcm_i_9345 9346 campesterol-3-o-Β-d-glucopyranoside_qt 32214-82-7 12895787 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C 0 SMIT03759 MOL001316 itcm_i_9346 9347 clematosidea'_qt 59252-87-8 70698008 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT07324 MOL005594 itcm_i_9347 9348 neoisodextropimaric acid 267302 CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C 0 SMIT18859 TCMID_I_25424 itcm_i_9348 9349 Β,Β-dimethylacrylshikonin 479499 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C 1 SMIT15153 TCMID_I_6302 itcm_i_9349 9350 3Β-oxo-formyl-7Β,12Β-dihydroxy-4,4,14Α-tri-methyl-5Α-chol-11,15-dioxo-8-en(e)-24-oicacid SMIT17036 TCMID_I_16325 itcm_i_9350 9351 deapio platycodin d 122173237 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)C3CC(C[C@@H]4C3[C@@H](C[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)(C)C)O)O)O)O)OC9[C@@H]([C@H]([C@@H](CO9)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C3CC(CC4C3C(CC5(C4=CCC6C5(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O 0 SMIT14910 TCMID_I_4798 itcm_i_9351 9352 2-methylene cyclopentanol 20461-31-8 550922 C=C1CCCC1O C=C1CCCC1O 0 SMIT07340 MOL005611 itcm_i_9352 9353 yadanzioside l_qt 99132-97-5 6436225 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09426 MOL008098 itcm_i_9353 9354 dan-shexinkum c 5320114 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C 2 SMIT08598 MOL007092 itcm_i_9354 9355 aurantiamide acetate TCMID_I_25013 MOL002224 itcm_i_9355 9356 4-hydroxy-4-[2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one 40661-45-8 11809239 C1=CC(C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(C=CC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT05417 MOL003329 itcm_i_9356 9357 przewaquinone e 97465-71-9 126072 CHEMBL3287734 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H]([C@]4(C)O)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O 2 SMIT08639 MOL007152 itcm_i_9357 9358 diisopro-penyl methyl vinyl cyclohexane2 [C@]1(C(CCCC1)(C(=C)C)C(=C)C)(C=C)C SMIT08605 MOL007102 itcm_i_9358 9359 dihydrovalepotriate 18296-45-2 5218261 CC(C)CC(=O)OCC1=COC(C2C1CC(C23CO3)OC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)OCC1=COC(C2C1CC(C23CO3)OC(=O)C)OC(=O)CC(C)C 0 cf_6171 TCMID_I_5733 itcm_i_9359 9361 methyl (e)-octadec-2-enoate 14435-34-8 5370350 CCCCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCCCCC=CC(=O)OC 0 SMIT06558 MOL004684 itcm_i_9361 9362 2-monopalmitin 23470-00-0 123409 CHEMBL1317070 CCCCCCCCCCCCCCCC(=O)OC(CO)CO CCCCCCCCCCCCCCCC(=O)OC(CO)CO 0 SMIT07296 MOL005553 itcm_i_9362 9363 guvacoline 495-19-2 160492 CHEMBL268808 COC(=O)C1=CCCNC1 COC(=O)C1=CCCNC1 0 SMIT11533 TCMID_I_9092 MOL010487 itcm_i_9363 9364 tricin 7-o-glucopyranoside 520-32-1 5281702 CHEMBL454320 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT12057 MOL011121 itcm_i_9364 9365 daturameteloside j_qt CC6(C)CC[C@]5(C(=O)O)CC[C@@]14C[C@]13CC[C@@H]2[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)C3C/C=C4/C5C6 0 SMIT12401 MOL011516 itcm_i_9365 9366 1-peroxyferolide 61228-73-7 442290 CHEMBL518136 CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO CC(=O)OC1CC(=C)C(CCC2(C(O2)C3C1C(=C)C(=O)O3)C)OO 0 SMIT09703 TCMID_I_16960 MOL008405 itcm_i_9366 9367 dextrin corn 492-62-6 79025 CHEMBL423707 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT04100 MOL001731 itcm_i_9367 9368 wilsonine 39024-12-9 91895285 CO[C@H]1C[C@]23C4=CC(=C(C=C4CCCN2C[C@@H]5[C@]3(O5)C=C1)OC)OC COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC 1 SMIT18224 TCMID_I_22680 MOL003272 itcm_i_9368 9369 2-octen-1-ol,7-[(tetrahydro-2h-pyran-2-yl)oxy] 77758-38-4 O=C(/C=C\c1ccc(O)cc1)OC(=O)c4c(c2ccc(O)cc2)c(=O)c3cccc(c3O)c4=O 3 SMIT05660 MOL003615 itcm_i_9369 9370 erlangerin b 636994 CC(=O)O[C@@]12[C@@H](CC3=CC(=C(C(=C3[C@H]1C4=CC5=C(C=C4)OCO5)OC)OC)OC)COC2=O CC(=O)OC12C(CC3=CC(=C(C(=C3C1C4=CC5=C(C=C4)OCO5)OC)OC)OC)COC2=O 2 SMIT03594 MOL001125 itcm_i_9370 9371 thalfoetidine 16687-93-7 101624073 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 4 SMIT10026 TCMID_I_21220 MOL008803 itcm_i_9371 9372 licoricone 51847-92-8 5319013 CHEMBL4067137 CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C 3 SMIT06702 TCMID_I_12788 MOL004855 itcm_i_9372 9373 salvigenin 19103-54-9 161271 CHEMBL376644 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O 3 SMIT05074 TCMID_I_19196 MOL002915 itcm_i_9373 9374 25(r,s)spirost-5-ene-3beta,14alpha-diol-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylylpyranylosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranose CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11446 MOL010393 itcm_i_9374 9375 gweicurculactone 123914-43-2 130117 CHEMBL4168534 C[C@@H]1CCC2=C(C=C3C(=C(C(=O)O3)C)C=C12)C CC1CCC2=C(C=C3C(=C(C(=O)O3)C)C=C12)C 0 SMIT03404 TCMID_I_26309 MOL000903 itcm_i_9375 9376 hykop 1078-61-1 348154 CHEMBL136927 C1=CC(=C(C=C1CCC(=O)O)O)O C1=CC(=C(C=C1CCC(=O)O)O)O 1 SMIT05222 MOL003088 itcm_i_9376 9377 (1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid CC6(C)CC[C@]5(C)CC[C@]14C[C@]13CC[C@@H]2[C@@](C)(CO)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C/C=C4/[C@H]5C6 0 SMIT06456 MOL004559 itcm_i_9377 9378 3-methyldecane 13151-34-3 92239 CCCCCCCC(C)CC CCCCCCCC(C)CC 0 SMIT08790 MOL007332 itcm_i_9378 9379 mellitene 87-85-4 6908 CHEMBL16347 CC1=C(C(=C(C(=C1C)C)C)C)C CC1=C(C(=C(C(=C1C)C)C)C)C 1 SMIT07367 MOL005641 itcm_i_9379 9380 (cis-head-to-tail)-limettin dimer 101649465 COC1=CC2=C(C3C(C4C3C(=O)OC5=C4C(=CC(=C5)OC)OC)C(=O)O2)C(=C1)OC 2 SMIT16301 TCMID_I_12831 itcm_i_9380 9381 licoflavone 61153-77-3 5319000 CHEMBL506929 CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)C CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)C 3 SMIT06699 TCMID_I_31429 MOL004851 itcm_i_9381 9382 (5r,7r,10s)-isopterocarpolon Β-d-gluco-pyranoside 11079849 CC1=CC(=O)C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 0 SMIT16073 TCMID_I_11631 itcm_i_9382 9383 3-caffeoyl-5-feruoyl-quinic,acid [H][C@]23CO[C@H](c1ccc(O)c(OC)c1)[C@@]2(O)CO[C@H]3c4ccc(O)c(OC)c4 2 SMIT08008 TCMID_I_29777 MOL006369 itcm_i_9383 9384 saussurea lactone 556963 CC1C2CCC(C(C2OC1=O)C(=C)C)(C)C=C CC1C2CCC(C(C2OC1=O)C(=C)C)(C)C=C 0 cf_4287 TCMID_I_19406 itcm_i_9384 9385 quinquenoside iv 85255130 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT17414 cf_4844 TCMID_I_18434 itcm_i_9385 9386 heptasaccharide 121591-98-8 44630346 C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O 0 SMIT10667 TCMID_I_27504 MOL009550 itcm_i_9386 9387 grayanotoxin i 1030234 9548612 CHEMBL3085397 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O 0 SMIT13188 TCMID_I_8992 MOL012436 itcm_i_9387 9388 cyclodecene, 1-methyl- 13151-64-9 5367581 C/C/1=C/CCCCCCCC1 CC1=CCCCCCCCC1 0 SMIT03995 MOL001609 itcm_i_9388 9389 (s)-2-ethylhexanoic acid 72377-05-0 135309 CHEMBL1162486 CCCC[C@H](CC)C(=O)O CCCCC(CC)C(=O)O 0 SMIT09911 MOL008669 itcm_i_9389 9390 epigoitrin itcm_i_9390 9391 eurycarpin a CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C 3 SMIT06756 TCMID_I_7636 MOL004915 itcm_i_9391 9392 heteroclitin f 6474888 C/C=C(/C)\C(=O)OC1[C@@H]([C@@H](C/C(=C/C(=O)OC)/[C@]2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C CC=C(C)C(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C 1 SMIT10370 TCMID_I_9464 MOL009206 itcm_i_9392 9393 2,4-dimethoxytoluene 38064-90-3 96403 CC1=C(C=C(C=C1)OC)OC CC1=C(C=C(C=C1)OC)OC 1 SMIT03960 MOL001567 itcm_i_9393 9394 periplocoside k_qt COc3cc(O[C@@H]1O[C@H](COC(=O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c2c(O)c(C(C)=O)c(C)cc2c3 2 SMIT07405 MOL005681 itcm_i_9394 9395 (20r,22r)-2Β,3Β,20,22,26-pentahydroxy-cholestan-7,12-dien-6-one C[C@H](CO)CCC(O)C(C)(O)[C@H]3CCC/4(C)/C/2=C/C(=O)[C@@H]1CC(O)C(O)CC1(C)C2=C\C=C34 0 SMIT13201 MOL012452 itcm_i_9395 9396 (-)-17-hydroxy-16beta-kauran-19-oic acid 442023 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O 0 SMIT19251 TCMID_I_31208 itcm_i_9396 9397 neomogroside 189307-15-1 [H][C@@]%10(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2O[C@H](CC[C@@H](C)[C@@]3(C)CC[C@]8(C)CC3C[C@@H](O)[C@@]9(C)[C@]/7([H])CC[C@H](O[C@]5([H])O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H](O)[C@H]5OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C7=C\C[C@@]89[H])C(C)(C)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT11221 MOL010151 itcm_i_9397 9398 p-tolyl-methyl carbinol diferuloyl methane 5321967 CC1=CC=C(C=C1)CC(C(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C\C3=CC(=C(C=C3)O)OC)O 3 cf_5987 TCMID_I_21416 itcm_i_9398 9399 lama 142-90-5 8906 CHEMBL1903701 CCCCCCCCCCCCOC(=O)C(=C)C CCCCCCCCCCCCOC(=O)C(=C)C 0 SMIT11694 MOL010688 itcm_i_9399 9400 (r,e)-6-((3s,10s,13r,14r,15s,17r)-3,15-diacetoxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid 117842-20-3 [H][C@@]34CC/C1=C(CC[C@]2(C)[C@@](C)([C@H](C)CC/C=C(C)/C(=O)O)C[C@H](OC(C)=O)[C@@]12C)\[C@@]3(C)CC[C@H](OC(C)=O)C4(C)C.[H] 0 SMIT12067 MOL011131 itcm_i_9400 9401 stigmast-7-en-3-ol 18525-35-4 12315376 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT08522 TCMID_I_27554 MOL006999 itcm_i_9401 9402 santenone alcohol 5321107 CC1C2CCC1(C(C2)O)C 0 cf_5196 TCMID_I_19296 itcm_i_9402 9403 izmirine 89117-94-2 6442966 CC1OC2=C(O1)C3=C(/C=C\C4CC(=O)C=C(C4/C(=C\NC3)/O)OC)C=C2 CC1OC2=C(O1)C3=C(C=CC4CC(=O)C=C(C4C(=CNC3)O)OC)C=C2 1 SMIT10016 MOL008793 itcm_i_9403 9404 rhodomollein xi 798558-82-4 11201193 CHEMBL4171342 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C(C4O)O)(C)C)O)(C)O)(C)O 0 SMIT17469 TCMID_I_18793 itcm_i_9404 9405 lotusine g 152772014 CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)N CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)N 1 SMIT07777 MOL006107 itcm_i_9405 9406 2-methoxy-9,10-dihydrophenanthrene-4,5-diol 70205-50-4 11506999 CHEMBL254186 COC1=CC2=C(C(=C1)O)C3=C(CC2)C=CC=C3O COC1=CC2=C(C(=C1)O)C3=C(CC2)C=CC=C3O 2 SMIT09330 TCMID_I_13902 MOL007991 itcm_i_9406 9407 ophipogonin d C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@@H]3C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O SMIT10587 MOL009462 itcm_i_9407 9408 alpha-caryophyllene 6753-98-6 5281520 CHEMBL251280 C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C CC1=CCC(C=CCC(=CCC1)C)(C)C 0 SMIT19591 TCMID_I_24049 itcm_i_9408 9409 methyl 10-octadecenoate 13038-45-4 5364425 CCCCCCC/C=C/CCCCCCCCC(=O)OC CCCCCCCC=CCCCCCCCCC(=O)OC 0 SMIT12519 MOL011648 itcm_i_9409 9410 2Α-hydroxyoleanolic acid 26707-60-8 15560128 CHEMBL482673 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT13681 MOL012969 itcm_i_9410 9411 trypatanthrin SMIT01778 TCMID_I_23504 itcm_i_9411 9412 deltamine 2152-34-3 4723 CHEMBL1177 C1=CC=C(C=C1)C2C(=O)N=C(O2)N C1=CC=C(C=C1)C2C(=O)N=C(O2)N 1 SMIT04643 TCMID_I_5036 MOL002391 itcm_i_9412 9413 5-methyl-1,2,3,4-tetrathiane 116664-30-3 5319787 CC1CSSSS1 CC1CSSSS1 0 cf_5655 TCMID_I_14747 MOL007618 itcm_i_9413 9414 hyndarin 483-14-7 72301 CHEMBL487182 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC 2 SMIT06051 MOL004071 itcm_i_9414 9415 (8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 2034-72-2 12444466 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CCC=C4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C)C(C)C 0 SMIT12341 MOL011442 itcm_i_9415 9416 methyl hexoate 106-70-7 7824 CCCCCC(=O)OC CCCCCC(=O)OC 0 SMIT06515 MOL004627 itcm_i_9416 9417 tanshinlactone 105351-70-0 5321617 CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC4=C3OC=C4C 4 SMIT01636 TCMID_I_20666 itcm_i_9417 9418 (1r,3s,5r)-6,6-dimethyl-2-methylene-3-norpinanol 19894-98-5 88302 CC1([C@@H]2C[C@H]1C(=C)[C@H](C2)O)C CC1(C2CC1C(=C)C(C2)O)C 0 SMIT12232 MOL011310 itcm_i_9418 9419 4-methyloctane 2216-34-4 16665 CCCCC(C)CCC CCCCC(C)CCC 0 SMIT10908 MOL009825 itcm_i_9419 9420 reticulin 1699-46-3 10233 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 2 cf_5796 TCMID_I_18639 itcm_i_9420 9421 norchelerythrine 6900-99-8 443719 CHEMBL1182694 COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC 4 SMIT06908 TCMID_I_33057 MOL005104 itcm_i_9421 9422 ganoderenic acid c 100665-42-7 101600079 CC(CC(=O)/C=C(/C)\[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)O CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O 0 SMIT12105 MOL011174 itcm_i_9422 9423 deacetylnomilin 3264-90-2 90472146 C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)CC4O)(C)C)C CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C 1 SMIT13994 TCMID_I_4756 MOL013330 itcm_i_9423 9424 azukisaponini O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT07628 MOL005941 itcm_i_9424 9425 lauric acid 143-07-7 3893 CHEMBL108766 CCCCCCCCCCCC(=O)O CCCCCCCCCCCC(=O)O 0 SMIT02666 TCMID_I_12564 MOL000305 itcm_i_9425 9426 epimedoside e 44258790 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6C(C([C@@H](CO6)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(CO6)O)O)O)O)O 3 SMIT06340 MOL004415 itcm_i_9426 9427 casuarictin 79786-00-8 73644 CHEMBL446979 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 SMIT11728 TCMID_I_3301 MOL010726 itcm_i_9427 9428 mono-o-methyllwightin SMIT18704 TCMID_I_24830 itcm_i_9428 9429 核黄紿130609-39-1 493570 CHEMBL1534 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O 1 SMIT18492 TCMID_I_24002 itcm_i_9429 9430 alisol a 19885-10-0 15558616 CHEMBL467814 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O CC(CC(C(C(C)(C)O)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O 0 SMIT03347 TCMID_I_891 MOL000828 itcm_i_9430 9431 3'-o-acetylsaikosaponin b2 C/C(C)=C\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)[C@](C)(C)C2CC[C@]34C 0 SMIT06487 MOL004597 itcm_i_9431 9432 vinyl sulfide 627-51-0 12321 C=CSC=C C=CSC=C 0 SMIT12544 MOL011673 itcm_i_9432 9433 ()-styrene glycol 93-56-1 7149 CHEMBL3188703 C1=CC=C(C=C1)C(CO)O C1=CC=C(C=C1)C(CO)O 1 SMIT11725 MOL010723 itcm_i_9433 9434 (+)-eudesmin 29106-36-3 73117 CHEMBL519099 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 SMIT10233 MOL009047 itcm_i_9434 9435 sederone SMIT02293 TCMID_I_24794 itcm_i_9435 9436 ardisianoside j_qt 932018-36-5 [H][C@@]9(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC[C@]5(C)[C@]3([H])C[C@@](C)(C=O)CC[C@]3(C(=O)O)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)C[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)C[C@H]9O 0 SMIT11994 MOL011037 itcm_i_9436 9437 2'-o-[β-d-apiofuranosyl(1->2)-β-d-glucopyranosyl]isoliquiritigenin O=C(/C=C/c1ccc(O)cc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@](O)(CO)[C@H]3O)c4ccc(O)cc4O 2 cf_3360 itcm_i_9437 9438 methyl (z)-hexadec-7-enoate 14029831 CCCCCCCC/C=C\CCCCCC(=O)OC 0 SMIT09856 MOL008594 itcm_i_9438 9439 coptision COc1cc(CCCO)ccc1O[C@@H](C)C(=O)c2cc(OC)c(OC)c(OC)c2 2 SMIT08023 TCMID_I_29003 MOL006391 itcm_i_9439 9440 chalkone 614-47-1 637760 CHEMBL7976 C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2 2 SMIT05124 MOL002978 itcm_i_9440 9441 ardisianone a 97987-89-8 CCCCCC(CC\C=C\CCCC(C)OC)C1=CC(=O)C=CC1=O 0 SMIT05770 TCMID_I_26143 MOL003742|MOL011019 itcm_i_9441 9442 isohyperoside acetate 35589-21-0 5748375 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O 3 SMIT13192 MOL012440 itcm_i_9442 9443 2-(1-methoxyindol-3-yl)acetonitrile 30536-48-2 11954881 CHEMBL2063296 CON1C=C(C2=CC=CC=C21)CC#N CON1C=C(C2=CC=CC=C21)CC#N 2 SMIT04130 MOL001765 itcm_i_9443 9444 heriguard 202650-88-2 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT04288 MOL001955 itcm_i_9444 9445 lanost-8-enol C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10770 MOL009678 itcm_i_9445 9446 1,2,5,6-tetrahydrotanshinone 126979-84-8 124416 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C 1 SMIT03989 MOL001601 itcm_i_9446 9447 tupichigenin b 10672322 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@]5([C@@]4([C@@H](C[C@@H]([C@@H]5O)O)O)C)O)O)C)O[C@]16CCC(=C)CO6 CC1C2C(CC3C2(CCC4C3CC(C5(C4(C(CC(C5O)O)O)C)O)O)C)OC16CCC(=C)CO6 0 cf_6940 itcm_i_9447 9448 methylarbutin 6032-32-2 80131 COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT03128 MOL000562 itcm_i_9448 9449 triptriolide 137131-18-1 58636974 CHEMBL4203631 CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)O)O CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)O)O 0 SMIT18088 TCMID_I_22011 itcm_i_9449 9450 lectins SMIT02283 TCMID_I_24771 itcm_i_9450 9451 (e)-dodec-3-en-1-yne 25091-25-2 5367346 CCCCCCCC/C=C/C#C CCCCCCCCC=CC#C 0 SMIT08939 MOL007524 itcm_i_9451 9452 boldine 476-70-0 10154 CHEMBL388342 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O 2 SMIT11881 TCMID_I_2538 MOL010917 itcm_i_9452 9453 5β- furost- δ25(27)- en- 1β,2β, 3β, 4β, 5β, 7α, 22ξ,26- octaol- 6- one-26-o- β- d- glucopyranoside C=C(CC[C@@]5(O)OC4CC3C2[C@H](O)C(=O)[C@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)COC6OC(CO)C(O)C(O)C6O 0 cf_6946 itcm_i_9453 9454 7-methyl-4-(1-methylethylidene)-bicyclo[5.3.1]undec-1-en-8-ol CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11802 MOL010817 itcm_i_9454 9455 fordimine 103548-82-9 5462442 CHEMBL245079 CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4 CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4 1 SMIT06004 TCMID_I_7878 MOL004017 itcm_i_9455 9456 polyphyllin vii itcm_i_9456 9457 butyl caproate 626-82-4 12294 CCCCCC(=O)OCCCC CCCCCC(=O)OCCCC 0 SMIT06929 MOL005127 itcm_i_9457 9458 tuberosine b O=C(O)[C@@]2(O)CCNc1ccccc12 1 SMIT10322 cf_3480 TCMID_I_22066 MOL009153 itcm_i_9458 9459 proanemonin 12184487 CN1C=[N+](C=C1CC(=O)[O-])C 1 SMIT02282 TCMID_I_24762 itcm_i_9459 9460 crs 108-39-4 342 CHEMBL298312 CC1=CC(=CC=C1)O CC1=CC(=CC=C1)O 1 SMIT03529 MOL001050 itcm_i_9460 9461 (5s,6s,7r)-2-[2-(2-acetoxyphenyl)ethyl]-5Α,6Β,7Α-triacetoxy-5,6,7,8-tetrahydrochro-mone(ah9) 5322045 CC(=O)O[C@H]1C(CC2=C(C1OC(=O)C)C(=O)C=C(O2)CCC3=CC=CC=C3OC(=O)C)OC(=O)C 2 SMIT14129 TCMID_I_275 itcm_i_9461 9462 semi-α-carotenone CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1/C(C)=C\CCC1(C)C 0 cf_3468 TCMID_I_19679 itcm_i_9462 9463 8-beta-ethoxy atractylenolide iii CCCC=c1oc(=O)c4c1CC[C@@H]5[C@@H](CCC)[C@]2(OC(=O)/C\3=C2/CC/C=C3)C45 0 SMIT07360 TCMID_I_25756 MOL005634 itcm_i_9463 9464 nootkatone 4674-50-4 1268142 CHEMBL446299 C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C 0 cf_7135 TCMID_I_15696 itcm_i_9464 9465 insensole SMIT18763 TCMID_I_25065 itcm_i_9465 9466 l-1,2-dipalmitin 30334-71-5 644078 CHEMBL87852 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC 0 SMIT04875 MOL002677 itcm_i_9466 9467 caffeylmalonylcyanin 101586993 C1=CC(=C(C=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O 4 SMIT07864 MOL006208 itcm_i_9467 9468 hexanal TCMID_I_9511 MOL000666 itcm_i_9468 9469 5-methoxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone 5319455 COC(CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 2 cf_2568 TCMID_I_13960 itcm_i_9469 9470 [6]-gingediol 101660275 CCCCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O 1 SMIT15540 TCMID_I_8382 itcm_i_9470 9471 neostemodiol 145701-17-3 [H][C@]3([C@H](C)C(O)=c1oc(=O)c(C)c1OC)[C@H](O)CCCN2CCCC23 0 SMIT10536 MOL009401 itcm_i_9471 9472 solanidine-3-o-α-l-rhamnopyranosyl-(1->2)-β-d-glucopyranosyl-(1->4)-β-d-glucopyranoside C[C@H]9CC[C@@H]8[C@@H](C)[C@H]7[C@H](C[C@H]6[C@@H]5C/C=C\4C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@@]67C)N8C9 0 cf_6102 itcm_i_9472 9473 brutoxin SMIT02156 TCMID_I_24482 itcm_i_9473 9474 2-pentadecyn-1-ol 2834-00-6 534429 CCCCCCCCCCCCC#CCO CCCCCCCCCCCCC#CCO 0 SMIT07636 TCMID_I_40802 MOL005951 itcm_i_9474 9475 taurocholic acid TCMID_I_25213 itcm_i_9475 9476 lehmanine 58480-54-9 3041752 CHEMBL205311 C1C[C@H]2CN3[C@H](C=CCC3=O)[C@@H]4[C@H]2N(C1)CCC4 C1CC2CN3C(C=CCC3=O)C4C2N(C1)CCC4 0 SMIT08213 TCMID_I_29239 MOL006627 itcm_i_9476 9477 2-(p-hydroxyphenyl)-ethanol-1-o-beta-d-apiofuranosyl,(1-6)-o-beta-d-glucopyranoside_qt O=c1c8c(O)cc(O)c9c6c(O)c(I)c(O)c5c(=O)c4c(O)cc3ccc2cc(O)c1c7c2c3c4c(c56)c7c89 9 SMIT08006 MOL006367 itcm_i_9477 9478 乌索酿 9890209 CHEMBL487887 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT18598 TCMID_I_24373 itcm_i_9478 9479 picoline 109-06-8 7975 CHEMBL15732 CC1=CC=CC=N1 CC1=CC=CC=N1 1 SMIT13170 MOL012417 itcm_i_9479 9480 sanjoinine g1 107462-36-2 10460277 CHEMBL463693 CC(C)C[C@H]1C(=O)NC[C@@H](C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C)O CC(C)CC1C(=O)NCC(C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C)O 2 SMIT17571 TCMID_I_19278 MOL001537 itcm_i_9480 9481 2-pentyl furan 3777-69-3 19602 CHEMBL3182720 CCCCCC1=CC=CO1 CCCCCC1=CC=CO1 1 SMIT18564 TCMID_I_24256 itcm_i_9481 9482 rosmarinicacid methyl ester 3012090 CHEMBL1765650 COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O 2 SMIT17497 TCMID_I_18910 itcm_i_9482 9483 [(6r,7s)-8,8-dimethyl-7-(3-methylbut-2-enoyloxy)-2-oxo-6,7-dihydropyrano[5,6-g]chromen-6-yl] 3-methylbut-2-enoate 23027-48-7 15521791 CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C 2 SMIT13867 MOL013177 itcm_i_9483 9484 isodaucenol C=C(C)[C@H]1CC[C@]2(C)C/C=C(CO)\CC[C@@H]12 0 SMIT16022 cf_4181 TCMID_I_11367 itcm_i_9484 9485 5Α,9Α-dihydroxymatrine 72362-00-6 14274649 C1C[C@@H]2[C@H]3C[C@@H](CN4[C@H]3[C@@](CCC4)(CN2C(=O)C1)O)O C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O 0 SMIT08178 MOL006582 itcm_i_9485 9486 1,2,3,6-tetra-o-galloylglucose 79886-50-3 73178 CHEMBL449947 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT04268 MOL001926 itcm_i_9486 9487 2-ethyl-1,3-dithiane 6007-23-4 521915 CCC1SCCCS1 CCC1SCCCS1 0 SMIT09677 MOL008372 itcm_i_9487 9488 methyl 7,10,12-hexadecatrienoate CCC/C=C/C=C/C/C=C/CCCCCC(OC)=O 0 SMIT13411 MOL012673 itcm_i_9488 9489 2-[(2s,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol 1460-73-7 21675005 C[C@@H]1CCC=C([C@@]12CC[C@H](C2)C(C)(C)O)C CC1CCC=C(C12CCC(C2)C(C)(C)O)C 0 SMIT02821 MOL000165 itcm_i_9489 9490 triptofordin c2 CC(=O)OC3[C@@H](O)C[C@](C)(O)C45O[C@@](C)(C)C(C(OC(=O)c1ccccc1)C(OC(=O)c2ccccc2)[C@]34C)C5OC(C)=O 2 SMIT18065 cf_7077 TCMID_I_21985 MOL003234 itcm_i_9490 9491 menisporphine 83287-02-9 150032 COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC 3 SMIT03308 TCMID_I_13710 MOL000782 itcm_i_9491 9492 lucidumoside a_qt 339158-20-2 CCCCCCCCCCC/C=C/CC/C=C/C=C/C(=O)NCC(C)C 0 SMIT06975 MOL005179 itcm_i_9492 9493 vaccarin_qt 53452-16-7 71307582 C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO)O)O)O)O)O C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O 3 SMIT10119 MOL008911 itcm_i_9493 9494 1-[(5r,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone 22212681 CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)O)C 0 SMIT04394 MOL002086 itcm_i_9494 9495 schizonepetoside a_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10187 MOL008989 itcm_i_9495 9496 hydroxymethyl 2-hydroxy-2-methylpropionate 547682 CC(C)(C(=O)OCCO)O CC(C)(C(=O)OCCO)O 0 SMIT11363 MOL010304 itcm_i_9496 9497 menisine 477-57-6 5351212 CHEMBL504757 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT16453 TCMID_I_13708 itcm_i_9497 9498 hydroxysafflor-yellow-a 78281-02-4 6443665 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O 1 SMIT04886 MOL002690 itcm_i_9498 9499 8-hydroxygeraniol-1-Β-d-glucopyranoside SMIT15843 TCMID_I_10140 itcm_i_9499 9500 kansuiphorin b 157758-69-5 44576012 CHEMBL454542 CCCCCCCCCCCCCCCC(=O)OC[C@]12[C@H](O1)[C@H]3[C@H]4[C@](C4(C)C)(C[C@H]([C@]5(C3=O)C=C([C@@H]([C@]5([C@@H]2O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C(C4(CC(C5(C3=O)C=C(C(C5(C2O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC)(C)C 0 SMIT04808 cf_2521 TCMID_I_12142 MOL002595 itcm_i_9500 9501 dihydrofoliamenthin 22314-48-3 101297685 CC(CCC/C(=C/CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CC(CCCC(=CCO)C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C 0 SMIT13971 TCMID_I_5614 MOL013301 itcm_i_9501 9502 ricineic acid 544-71-8 5282796 CHEMBL4529739 CCCCCC/C=C/C=C/CCCCCCCC(=O)O CCCCCCC=CC=CCCCCCCCC(=O)O 0 SMIT03754 MOL001311 itcm_i_9502 9503 ligustroside_qt 35897-92-8 14136859 CHEMBL1086877 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O 1 SMIT06981 MOL005185 itcm_i_9503 9504 3-o-[a-l-rhamnopyranosyl(1?)-Β-d-glucopyra-nosyl(l?)-Β-d-glucuronopyranosyl]-soyasapogenol b_qt 82793-05-3 [H][C@@]8(O[C@H]7[C@]([H])(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@]1([H])O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C/2[C@@](C)(CC[C@@]3(C)[C@H](O)CC(C)(C)C[C@@]23C)[C@]4(C)CC[C@@]5([H])[C@@]6(C)CO)O[C@H](CO)[C@@H](O)[C@]7(O)S)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O 0 SMIT09203 MOL007844 itcm_i_9504 9505 methyl allyl sulfide 10152-76-8 66282 CSCC=C CSCC=C 0 SMIT01235 TCMID_I_14120 MOL007619 itcm_i_9505 9506 phytolaccasaponin g_qt 60820-94-2 441939 CHEMBL258392 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05823 MOL003805 itcm_i_9506 9507 mulberrofuran a 68978-04-1 5281332 CHEMBL4533557 CC(=CCC/C(=C/CC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C CC(=CCCC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C)C 3 SMIT03266 TCMID_I_15031 MOL000728 itcm_i_9507 9508 aposcopolamine 535-26-2 4486617 CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4 CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4 1 cf_4607 TCMID_I_1534 itcm_i_9508 9509 2,5-dihydroxybenzoic acid itcm_i_9509 9510 ginsenoside rh9 C/C(C)=C/[C@H]6C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]5(C)[C@@H]2[C@@H](C[C@@H]4[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]45C)O6 0 SMIT13397 cf_4714 MOL012658 itcm_i_9510 9511 shikonofuran d 85022-63-5 5321289 CHEMBL1946216 CC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O CC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O 2 cf_6227 TCMID_I_19809 itcm_i_9511 9512 6,8-di-c-glucosylapigenin_qt C1(=CC(=O)C2=C(O)C=C(O)[CH]C2=[O]1)C1=CC=C(C=C1)O SMIT08862 MOL007423 itcm_i_9512 9513 blinin itcm_i_9513 9514 q-lure 610841 19137 CHEMBL3187562 CC(=O)CCC1=CC=C(C=C1)OC(=O)C CC(=O)CCC1=CC=C(C=C1)OC(=O)C 1 SMIT11354 MOL010295 itcm_i_9514 9515 20s,22r,23s,24r-16β,23,22,25-diepoxy-cycloartane-3β,23,24-triol 3-o-(6-o-trans-isoferuloyl-β-d-glucopyranosyl)-(1->2)-β-d-glucopyranosyl-(1->2)-β-d-xylopyranoside COc%11ccc(/C=C/C(=O)OC[C@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]9CC[C@]38C[C@]37CC[C@]6(C)[C@@H]5[C@H](C)[C@H]4OC(C)(C)[C@@H](O)[C@@]4(O)O[C@H]5C[C@@]6(C)[C@@H]7CC[C@@H]8C9(C)C)[C@H](O)[C@@H](O)[C@@H]%10O)cc%11O 1 cf_5035 itcm_i_9515 9516 cis-β-terpineol C=C(C)[C@H]1CC[C@](C)(O)CC1 0 cf_3993 TCMID_I_20977 itcm_i_9516 9517 (1r,4r)-4-isopropyl-1,6-dimethyltetralin 483-77-2 6429077 C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C CC1CCC(C2=C1C=CC(=C2)C)C(C)C 1 SMIT03222 MOL000677 itcm_i_9517 9518 curculigol C=C1CC/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O 0 SMIT06132 MOL004168 itcm_i_9518 9519 aristolochic acid ? 5319403 COC1=C(C2=CC(=C3C(=CC4=C(C3=C2C=C1)OCO4)C(=O)O)[N+](=O)[O-])OC 3 SMIT13150 MOL012393 itcm_i_9519 9520 mtl 69-65-8 6251 CHEMBL689 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O C(C(C(C(C(CO)O)O)O)O)O 0 SMIT02696 MOL000003 itcm_i_9520 9521 crocetin dimethylester SMIT02330 TCMID_I_24880 itcm_i_9521 9522 16-oxoseratenediol O=C2[C@H](O)Oc1ccccc1N2O 1 SMIT07056 TCMID_I_25395 MOL005273 itcm_i_9522 9523 dichotomine,c COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09080 TCMID_I_28758 MOL007700 itcm_i_9523 9524 eucarvone 503-93-5 136330 CC1=CC=CC(CC1=O)(C)C CC1=CC=CC(CC1=O)(C)C 0 SMIT03074 TCMID_I_7482 MOL000478 itcm_i_9524 9525 c08899 511-96-6 441887 CHEMBL1770687 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1 0 SMIT09784 MOL008502 itcm_i_9525 9526 triisopropylbenzene 27322-34-5 13880201 CC(C)C1=C(C(=CC=C1)C(C)C)C(C)C CC(C)C1=C(C(=CC=C1)C(C)C)C(C)C 1 SMIT07633 TCMID_I_32609 MOL005948 itcm_i_9526 9527 wln: gr dswr dg 29411 6625 CHEMBL1334784 C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl 2 SMIT11527 MOL010481 itcm_i_9527 9528 pulegene 21572743 CC1CCC(=C1)C(C)C CC1CCC(=C1)C(C)C 0 SMIT12677 MOL011827 itcm_i_9528 9529 104331-87-5 104331-87-5 190797 C[C@]12CCC3=C([C@@H]1CCC(=O)C2)COC3=O CC12CCC3=C(C1CCC(=O)C2)COC3=O 0 SMIT05372 MOL003269 itcm_i_9529 9530 trans-carveol 2102-58-1 94221 CHEMBL1907992 CC1=CC[C@H](C[C@@H]1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 SMIT14595 TCMID_I_3235 itcm_i_9530 9531 7-methoxy-2h-chromene 18385-89-2 5314753 COC1=CC2=C(C=CCO2)C=C1 COC1=CC2=C(C=CCO2)C=C1 1 SMIT07950 MOL006307 itcm_i_9531 9532 cyclooctadiene 1700-10-3 299882 C1C/C=C\C=C/CC1 C1CCC=CC=CC1 0 SMIT08892 MOL007460 itcm_i_9532 9533 5,7-dihydroxy-2-phenyl-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 529-43-1 22524531 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT13770 MOL013072 itcm_i_9533 9534 evoden 5035 CHEMBL81 C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O 4 SMIT02365 TCMID_I_24969 itcm_i_9534 9535 2,3-didehydro ga77 C=C1C[C@]25C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT03768 TCMID_I_26401 MOL001329 itcm_i_9535 9536 salvipisone 94344-55-5 821448 CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(=C)C CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(=C)C 1 SMIT08633 MOL007146 itcm_i_9536 9537 3,7,3',5'-tetramethoxy-2hydrochroxyflavone COc3ccc2C(=O)C(OC)C(O)(c1cc(OC)c(O)c(OC)c1)Oc2c3 2 SMIT13759 MOL013059 itcm_i_9537 9538 ganosporelactone b 78384958 CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3=O)C)C(CC6C5(CCC(C6(C)C)O)C)O)O)C CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3=O)C)C(CC6C5(CCC(C6(C)C)O)C)O)O)C 0 SMIT12185 cf_3860 TCMID_I_8198 MOL011258 itcm_i_9538 9539 handelin 62687-22-3 90474153 CHEMBL3264099 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3 0 cf_5810 TCMID_I_9217 itcm_i_9539 9540 (6s,7Αr)-loliolide 12311357 CHEMBL4216165 C[C@]12C[C@@H](CC(C1=CC(=O)O2)(C)C)O 0 SMIT16332 TCMID_I_12946 itcm_i_9540 9541 5-methoxy-8-hydroxypsoralen 28437-68-5 71357574 C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O)O C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O)O 3 SMIT12614 TCMID_I_29482 MOL011755 itcm_i_9541 9542 3-o-cis-p-coumaroyl alphitolic acid CC.C=C(C)C5CCC6(C(=O)O)CCC4(C)C3(C)CCC2C(CC(O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C2(C)C)C3CCC4(C)[C@@H]56 1 SMIT13682 MOL012971 itcm_i_9542 9543 (e)-1-((e)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1h)-ylidene)ethylidene)-6-hydroxy-5-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)indolinium-2-carboxylate 7659-95-2 OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=[NH+][C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT03916 MOL001511 itcm_i_9543 9544 azukisaponin iii 82801-38-5 441909 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)O 0 SMIT09206 TCMID_I_2067 MOL007847 itcm_i_9544 9545 5ahpla-o-(3'-methylamino-3'-phenylpropionyl)nicotaxine 5319507 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C 2 SMIT19059 TCMID_I_30101 itcm_i_9545 9546 dipiperitylmagnolol 101612410 CC1=C[C@@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)[C@H]4C=C(CC[C@H]4C(C)C)C)O)CC=C CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CCC4C(C)C)C)O)CC=C 2 SMIT06640 cf_7141 TCMID_I_6493 MOL004785 itcm_i_9546 9547 pharbitic acid d 30657-78-4 21629993 CCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O 0 SMIT07027 cf_4480 TCMID_I_31777 MOL005242 itcm_i_9547 9548 ome 54841-71-3 CO 0 SMIT06397 MOL004477 itcm_i_9548 9549 (?dihydrofisetin 20725-03-5 5317435 CHEMBL470267 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 SMIT15070 TCMID_I_5613 itcm_i_9549 9550 isostemotinine C[C@H]5C[C@@H]([C@@H]3CC[C@]24C[C@@H](CC[C@@]1(C[C@@H](C)C(=O)O1)C2)CN34)OC5=O 0 SMIT00759 cf_666 TCMID_I_11717 MOL009395 itcm_i_9550 9551 9-ethyl-neo-paeoniaflorin a C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT08534 MOL007017 itcm_i_9551 9552 bergenin 477-90-7 66065 CHEMBL273019 COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O 1 SMIT04996 TCMID_I_2312 MOL002816 itcm_i_9552 9553 rengyoside b 123563-44-0 11045420 C1CC(CCC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1CC(CCC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT17432 TCMID_I_18602 itcm_i_9553 9554 1-methyl-2-dodecyl-4(1h)-quinolone 5319601 CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16597 TCMID_I_14324 itcm_i_9554 9555 16844-71-6 16844-71-6 119242 CHEMBL464649 C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O 0 SMIT03062 MOL000463 itcm_i_9555 9556 terragon 140-67-0 8815 CHEMBL470671 COC1=CC=C(C=C1)CC=C COC1=CC=C(C=C1)CC=C 1 SMIT04617 MOL002361 itcm_i_9556 9557 1ξ-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-6-heptene-3,5-dione COc2cc(/C=C/C(=O)CC(=O)C[C@@H](O)c1ccc(O)c(OC)c1)ccc2O 2 cf_2557 itcm_i_9557 9558 3Β-hydroxystigmast-5-en-7-one 2034-74-4 160608 CHEMBL254780 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT08000 MOL006361 itcm_i_9558 9559 belta-terinene 99-84-3 66841 CC(C)C1=CCC(=C)CC1 0 SMIT18798 TCMID_I_25185 itcm_i_9559 9560 pinoresinol-4-o-beta-d-apiosyl-beta-d-glucopyranoside COc6cc(C1OC[C@H]2[C@@H]1CO[C@H]2c5ccc(O[C@H]3CC[C@@H](O)[C@H](O)[C@H]3O[C@@H]4CC[C@](O)(CO)[C@H]4O)c(OC)c5)ccc6O 2 SMIT04095 MOL001726 itcm_i_9560 9561 2,6-dimethyl-cyclohexanol 5337-72-4 21428 CHEMBL4533790 CC1CCCC(C1O)C CC1CCCC(C1O)C 0 SMIT08899 TCMID_I_36548 MOL007467 itcm_i_9561 9562 aloeresin c 98449-41-3 11972360 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT06869 TCMID_I_974 MOL005051 itcm_i_9562 9563 2-hexylpyridine 1129-69-7 70797 CCCCCCC1=CC=CC=N1 CCCCCCC1=CC=CC=N1 1 SMIT11857 MOL010884 itcm_i_9563 9564 octadecanoic acid,2-hydroxy-,methyl ester 2420-35-1 536367 CCCCCCCCCCCCCCCCC(C(=O)OC)O CCCCCCCCCCCCCCCCC(C(=O)OC)O 0 SMIT13856 MOL013165 itcm_i_9564 9565 bisabolenol d 101614240 CC1C=CC(C=C1)C(C)CCC(C(C)C)O CC1C=CC(C=C1)C(C)CCC(C(C)C)O 0 SMIT02191 TCMID_I_24577 itcm_i_9565 9566 calcium pantothenate 137-08-6 443753 itcm_i_9566 9567 (3r,4s)-3-(4-hydroxy-3-methoxy-benzyl)chroman-3,4,7-triol O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT05561 MOL003502 itcm_i_9567 9568 ardisianoside c_qt 932018-27-4 [H][C@@]%12(O[C@@H]4[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)C[C@H]2O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@]4([H])O[C@H]%11CO[C@@]([H])(O[C@H]9CC[C@@]5(C)[C@@]([H])(CC[C@]7(C)[C@]5([H])CC[C@]8(C)[C@]6([H])CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]78C)C9(C)C)[C@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)C[C@H]%10O)[C@H]%11O)OCC[C@H](O)[C@H]%12O 0 SMIT11979 MOL011022 itcm_i_9568 9569 platycoside k C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C(=O)O)C 0 SMIT17263 TCMID_I_17530 itcm_i_9569 9570 1-carboxy-2-(3,4-dihydroxyphenyl)ethyl-(e)-3-{3-[1-methoxycarbonyl-2-(3,4-dihydroxyphenyl)ethoxycarbonyl]-7-hydroxy-2-(3,4-dihydroxyphenyl)benzofuran--5-yl}propenoate COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)c4c(c2ccc(O)c(O)c2)oc5c(O)cc(/C=C\C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)cc45 5 SMIT12681 MOL011833 itcm_i_9570 9571 sodium sulfate itcm_i_9571 9572 hirsutrin 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT03039 TCMID_I_33180 MOL000437 itcm_i_9572 9573 delsemine a 6887-42-9 45598211 CCN1CC2(CC[C@H](C34[C@H]1C([C@H](C23)OC)([C@]5(CC([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N 1 cf_2307 TCMID_I_5032 itcm_i_9573 9574 dihydrokaempferide 137225-59-3 586387 CHEMBL480655 COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT05778 MOL003753|MOL004579 itcm_i_9574 9575 zeaxanthin 144-68-3 5280899 CHEMBL2359248 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C 0 SMIT03842 TCMID_I_22960 MOL001410 itcm_i_9575 9576 fa 33609-88-0 NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 3 SMIT03036 MOL000433 itcm_i_9576 9577 vaccenic acid 693-72-1 5281127 CCCCCC/C=C/CCCCCCCCCC(=O)O CCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT11996 TCMID_I_32186 MOL011039 itcm_i_9577 9578 ohchinolide c 10580139 C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C(C)C)C CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C(C)C)C 1 SMIT11656 MOL010642 itcm_i_9578 9579 (8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-2,3,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene 20831054 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CCCC[C@]34C)C 0 SMIT13037 MOL012259 itcm_i_9579 9580 piperamide c9:3(2 e,4 e,8 e) 11964516 CHEMBL1669578 C1CCN(C1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17241 TCMID_I_17423 itcm_i_9580 9581 z-5-nonadecene 5364560 CCCCCCCCCCCCC/C=C\CCCC CCCCCCCCCCCCCC=CCCCC 0 SMIT07282 MOL005537 itcm_i_9581 9582 7-(6-o-malony-beta-d-glucopyransyloxy)-3-(4-hydroxphenyl)-4h-1-benzopyran-4-one COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10955 TCMID_I_31486 MOL009873 itcm_i_9582 9583 methyl naphthalene 90-12-0 7002 CHEMBL383808 CC1=CC=CC2=CC=CC=C12 CC1=CC=CC2=CC=CC=C12 2 SMIT06472 MOL004582 itcm_i_9583 9584 shionoside b_qt CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11524 MOL010477 itcm_i_9584 9585 (r)-(-)-alpha-phellandrene 4221-98-1 442482 CHEMBL455041 CC1=CC[C@@H](C=C1)C(C)C CC1=CCC(C=C1)C(C)C 0 SMIT03242 TCMID_I_27190 MOL000698 itcm_i_9585 9586 (?-isolariciresinol-2a-sulfate 11081062 COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O 2 SMIT16039 TCMID_I_11480 itcm_i_9586 9587 stellaria cyclopeptide 137476-73-4 6444028 C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)NCC(=O)NCC=O)N CC(C)C(C(=O)NC(=CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC=O)NC(=O)C(C)NC(=O)C(C)N 1 SMIT09093 MOL007713 itcm_i_9587 9588 (1r,4ar,10as)-5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3h-phenanthren-2-one 110187-23-0 159330 CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O 1 SMIT05308 MOL003185 itcm_i_9588 9589 propyl isovalerate 557-00-6 11176 CCCOC(=O)CC(C)C CCCOC(=O)CC(C)C 0 SMIT11331 MOL010272 itcm_i_9589 9590 (+)-3,8-dimethyl-5(1-methylethylethylidene)-1,2,3,4,5,6,7,8-octahydroazulene-6-one C/C1=C/2CC(C)[C@@H]3CC(=O)CC(CC1C)C23 0 SMIT13835 MOL013143 itcm_i_9590 9591 ilekudinoside h_qt COc5ccc(CCO[C@@H]4OC(CO[C@H]1OC(CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4O)cc5O 2 SMIT08114 MOL006509 itcm_i_9591 9592 10z,13z-nonadecadienoic acid 29204-20-4 5282804 CHEMBL1917277 CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCCC(=O)O 0 SMIT08918 MOL007498 itcm_i_9592 9593 Β-boswellic acid 168928 CHEMBL267225 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C 0 SMIT18563 TCMID_I_24247 itcm_i_9593 9594 5-[(z)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]resorcinol 32507-66-7 5318650 CHEMBL110370 COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O 2 SMIT05786 MOL003763 itcm_i_9594 9595 methyltanshinonate 18887-19-9 624381 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC 2 SMIT00343 TCMID_I_24526 MOL007117 itcm_i_9595 9596 7-methoxy-2-oxochromene-8-carbaldehyde 6724-42-1 11275724 COC1=C(C2=C(C=C1)C=CC(=O)O2)C=O COC1=C(C2=C(C=C1)C=CC(=O)O2)C=O 2 SMIT05635 MOL003586 itcm_i_9596 9597 cultithalminine 112448-46-1 [H][C@]56Cc1ccc(O)c(c1)Oc2ccc(cc2)C/C3=N/CCc4c3cc(OC)c(OC)c4Oc7cc5c(CCN6C)c(O)c7OC 4 SMIT10011 MOL008788 itcm_i_9597 9598 25-o-acetylcimigenol 46881255 CHEMBL1077049 C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C CC1CC2C(CC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C 0 SMIT12829 TCMID_I_353 MOL012012 itcm_i_9598 9599 (+)-suyringaresinol-di-o-beta-d-glucoside 442830 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC 2 SMIT18809 TCMID_I_25231 MOL000616 itcm_i_9599 9600 pseudolarolide d 6711552 C[C@@H]1C[C@]2(CC(C3C(O2)CC4([C@@]3(CC[C@]56C4CCC7[C@]5(C6)CCC(=O)OC7(C)C)C)C)C)OC1=O CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC56CC57CCC(=O)OC(C7CCC6C4(C3)C)(C)C)C 0 cf_5260 TCMID_I_18032 itcm_i_9600 9601 2-(2-hydroxy-4-methylphenyl)propane-1,2,3-triol 14543617 CC1=CC(=C(C=C1)C(CO)(CO)O)O CC1=CC(=C(C=C1)C(CO)(CO)O)O 1 SMIT12584 MOL011715 itcm_i_9601 9602 anf 529-86-2 10731 C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O 3 SMIT06878 MOL005062 itcm_i_9602 9603 2-(4-hydroxyphenyl)ethyl (e)-3-(4-hydroxyphenyl)prop-2-enoate 16119626 CHEMBL3628211 C1=CC(=CC=C1CCOC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCOC(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT09272 MOL007923 itcm_i_9603 9604 2,2-dimethylpentane 590-35-2 11542 CCCC(C)(C)C CCCC(C)(C)C 0 SMIT06696 MOL004847 itcm_i_9604 9605 macrostemonoside c CC[C@@H]2O[C@@](CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)[C@@H](C)C2C9(C)CC[C@@H]8[C@H](CC[C@H]7C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O)CC[C@@]78C)C9 0 SMIT16402 cf_5647 TCMID_I_13321 itcm_i_9605 9606 (1s,2r,4as,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid 24721200 CHEMBL391534 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT08836 MOL007388 itcm_i_9606 9607 lacceric acid 3625-52-3 19255 CHEMBL1917282 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03869 MOL001450 itcm_i_9607 9608 (4as,6ar,6as,6br,8ar,10r,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 508-02-1 10494 CHEMBL168 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04041 MOL001663 itcm_i_9608 9609 (z)-aldosecologanin 82474-97-3 6440698 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C(=C/CC2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)/C=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=COC(C(C1CC=C(C=O)C2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C=C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT14224 TCMID_I_879 itcm_i_9609 9610 orixine 101289701 CC(C)([C@H](CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O 2 SMIT06146 TCMID_I_16192 MOL004183 itcm_i_9610 9611 methyl 2,4-dimethoxy-6-methylbenzoate 6110-37-8 601782 CC1=CC(=CC(=C1C(=O)OC)OC)OC CC1=CC(=CC(=C1C(=O)OC)OC)OC 1 SMIT09742 MOL008452 itcm_i_9611 9612 protopseudohypericin 54328-09-5 171335 CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)CO)C2=C1)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)CO)C2=C1)O)O)O 5 SMIT05432 MOL003349 itcm_i_9612 9613 cis-methyl jasmonate 5281929 CHEMBL2139332 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC 0 SMIT16655 TCMID_I_14532 itcm_i_9613 9614 Β-sitosterol-3-(6-linoleoyl)glucopyranoside SMIT17728 TCMID_I_19973 itcm_i_9614 9615 2-methyl-5-ethylpyrazine 13360-64-0 25915 CHEMBL94558 CCC1=NC=C(N=C1)C CCC1=NC=C(N=C1)C 1 SMIT09240 MOL007883 itcm_i_9615 9617 ardimerin digallate 937791-42-9 16681402 CHEMBL228115 COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O COC1=C(C2=C(C=C1C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)C6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O 4 SMIT11968 TCMID_I_26149 MOL011010 itcm_i_9617 9618 astragalosideiv 84687-43-4 134694234 C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7C(C([C@@H](C(O7)CO)O)O)O)(C)C)OC8C([C@H](C(CO8)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C 0 SMIT03018 MOL000409 itcm_i_9618 9619 spinasterol 481-18-5 5281331 CHEMBL487783 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT06289 TCMID_I_24823 MOL004355 itcm_i_9619 9620 bisaborosaol c1 C=C(C)[C@@H](CC[C@@](C)(O)[C@@H]1C/C=C(C(=O)OC)\CC1)OO 0 SMIT14481 cf_4167 TCMID_I_2420 itcm_i_9620 9621 cistanoside b 93236-41-0 13880459 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 SMIT10086 TCMID_I_3752 MOL008872 itcm_i_9621 9622 apigenin-7-o-gentiobioside 10841200 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O 3 SMIT14331 TCMID_I_1490 itcm_i_9622 9623 2,4,6-trimethyl-octane 62016-37-9 545612 CCC(C)CC(C)CC(C)C CCC(C)CC(C)CC(C)C 0 SMIT09573 MOL008261 itcm_i_9623 9624 5-hydroxy-7,2'-dimethoxyflavone 10913533 COC1=CC=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 cf_1534 TCMID_I_10021 itcm_i_9624 9625 akebin e 104748-88-1 73296 CHEMBL447565 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 SMIT02092 TCMID_I_24327 itcm_i_9625 9626 methyl octylate 111-11-5 8091 CHEMBL3183908 CCCCCCCC(=O)OC CCCCCCCC(=O)OC 0 SMIT06556 MOL004682 itcm_i_9626 9627 2,4,6,8-tetramethyl-1-undecene 59920-26-2 536235 CCCC(C)CC(C)CC(C)CC(=C)C CCCC(C)CC(C)CC(C)CC(=C)C 0 SMIT12432 MOL011552 itcm_i_9627 9628 o-tolualdehyde 529-20-4 10722 CHEMBL1487138 CC1=CC=CC=C1C=O CC1=CC=CC=C1C=O 1 SMIT12455 MOL011577 itcm_i_9628 9629 kukoamine a 75288-96-9 5318865 CHEMBL79129 C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O 2 SMIT04511 TCMID_I_12323 MOL002221 itcm_i_9629 9630 isorhamnetin-3-o-beta-d-rutinoside COc5cc(c2oc1cc(O)cc(O)c1c(=O)c2O[C@H]4O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)ccc5O 3 SMIT03850 TCMID_I_28229 MOL001423 itcm_i_9630 9631 ophiogenin-3-o-α-l-rhamnopyranosyl(1->2)-β-d-glucopyranoside C[C@@H]1CC[C@]8(OC1)O[C@H]7C[C@@]6(O)[C@@H]5C/C=C\4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]4(C)[C@H]5CC[C@]6(C)[C@@]7(O)[C@@H]8C 0 cf_4089 itcm_i_9631 9632 1f-fructofuranosylnystose 59432-60-9 3085157 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)O 0 SMIT10631 TCMID_I_27509 MOL009510 itcm_i_9632 9633 6-methylheptan-2-one 928-68-7 13572 CC(C)CCCC(=O)C CC(C)CCCC(=O)C 0 SMIT05012 MOL002838 itcm_i_9633 9634 3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane 5316611 CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C 2 SMIT15012 TCMID_I_5301 itcm_i_9634 9635 bismuth subcarbonate 5892-10-4 16683095 itcm_i_9635 9636 z-nerolidol 70702 CC(=CCCC(=CCC[C@@](C)(C=C)O)C)C 0 SMIT16841 TCMID_I_15491 itcm_i_9636 9637 salvianolic acid d 142998-47-8 75412558 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)O 2 SMIT00972 cf_1880 TCMID_I_19189 MOL007138 itcm_i_9637 9638 demissine 6077-69-6 442975 C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C 0 SMIT05459 TCMID_I_5103 MOL003379 itcm_i_9638 9639 1,5,5-trimethyl-6-methylenecyclohexene 514-95-4 578237 CC1=CCCC(C1=C)(C)C CC1=CCCC(C1=C)(C)C 0 SMIT04435 MOL002133 itcm_i_9639 9640 terpineol 98-55-5 17100 CHEMBL449810 CC1=CCC(CC1)C(C)(C)O CC1=CCC(CC1)C(C)(C)O 0 SMIT11844 TCMID_I_32776 MOL010870 itcm_i_9640 9641 julibroside j2 11968658 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(/CO)\C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CCC(C)(C=C)O)/CO 0 cf_2733 TCMID_I_11915 itcm_i_9641 9642 tanshinoneⅡa TCMID_I_34020 itcm_i_9642 9643 3Α,24-dihydroxyolean-12-en-28-oicacid 53393622 C[C@@]12CC[C@H]([C@]([C@H]1CC[C@]3([C@H]2CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O 0 SMIT09989 MOL008763 itcm_i_9643 9644 hederagenol 465-99-6 73299 CHEMBL486400 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C 0 SMIT03121 MOL000551 itcm_i_9644 9645 phellodendrine chloride itcm_i_9645 9646 bianfugecine 96681-50-4 126021 COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC 3 SMIT13632 TCMID_I_2343 MOL012910 itcm_i_9646 9647 daidzein dimethyl ether 1157-39-7 136419 CHEMBL12658 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC 3 SMIT06803 MOL004976 itcm_i_9647 9648 aloe-emodin-omega-o-beta-d-glucopyranoside 147295 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT18955 TCMID_I_25722 itcm_i_9648 9649 coixenolide 46173943 CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCC CCCCCCC=CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC=CCCCCCC 0 SMIT09446 cf_5901 TCMID_I_3906 MOL008118 itcm_i_9649 9650 ardisiacrispin a 23643-61-0 10328746 CHEMBL500261 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C 0 SMIT09613 TCMID_I_41087 MOL008305 itcm_i_9650 9651 erysotrine 27740-43-8 442219 CHEMBL442947 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1 COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1 1 SMIT03055 TCMID_I_7326 MOL000455 itcm_i_9651 9652 Β-n-butyl-d-tagatopyranoside 50914217 CCCCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO 0 SMIT14540 TCMID_I_2806 itcm_i_9652 9653 dihydrosyringin 17609-07-3 71720642 CHEMBL2332681 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CCCO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CCCO 1 SMIT06963 MOL005164 itcm_i_9653 9654 (3r)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol 122587-87-5 14353660 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)O)OC2)O)O 2 SMIT05090 MOL002941 itcm_i_9654 9655 castillicetin 102394640 C1=CC(=C(C=C1/C=C/C(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1C=CC(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O 4 SMIT08769 TCMID_I_29066 MOL007307 itcm_i_9655 9656 (2s,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one 480-20-6 122850 CHEMBL9323 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT03274 MOL000741 itcm_i_9656 9657 hydroxysafflor yellow a 78281-02-4 6443665 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O 1 cf_2829 TCMID_I_10683 itcm_i_9657 9658 rel-(1r,3as,4s,7s,8r,8as)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulene-1,8-diol C[C@H](C)C13CC[C@@](C)(O1)[C@@H]2CC[C@](C)(O)[C@H]2[C@@H]3O 0 SMIT03358 MOL000839 itcm_i_9658 9659 trans-sobrerol 42370-41-2 854498 CHEMBL2374961 CC1=CC[C@H](C[C@@H]1O)C(C)(C)O CC1=CCC(CC1O)C(C)(C)O 0 SMIT03705 MOL001258 itcm_i_9659 9660 rotundine itcm_i_9660 9661 methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate 60657-93-4 10779560 CHEMBL459117 CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C 2 SMIT07826 MOL006167 itcm_i_9661 9662 thalidasin 16623-56-6 159795 CHEMBL506593 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC 4 SMIT10033 MOL008810 itcm_i_9662 9663 akebin c SMIT02096 TCMID_I_24332 itcm_i_9663 9664 豆甾醿 5280794 CHEMBL400247 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT18446 TCMID_I_23835 itcm_i_9664 9665 dehydrouvaol C=C7CCC6(CO)CCC34/C(=C\C[C@@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)C1CC[C+]235C[C@@H]45)C6[C@H]7C 0 SMIT08600 MOL007097 itcm_i_9665 9666 Δ5,22-stigmastadien-3-ol COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09323 MOL007984 itcm_i_9666 9667 (+)-cis-isopulegone 52152-10-0 443529 C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C CC1CCC(C(=O)C1)C(=C)C 0 SMIT12706 MOL011861 itcm_i_9667 9668 3,3,5-trimethylheptane 7154-80-5 23544 CCC(C)CC(C)(C)CC CCC(C)CC(C)(C)CC 0 SMIT06489 MOL004599 itcm_i_9668 9669 spd 124-20-9 1102 CHEMBL19612 C(CCNCCCN)CN C(CCNCCCN)CN 0 SMIT09959 MOL008724 itcm_i_9669 9670 a-selinene 473-13-2 10123 CC1=CCCC2(C1CC(CC2)C(=C)C)C CC1=CCCC2(C1CC(CC2)C(=C)C)C 0 SMIT06271 MOL004334 itcm_i_9670 9671 saikosaponin v2 CCC/C7=C/6\C=C/[C@@H]5[C@@]4(C)CCC(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O)[C@@](C)(CO)[C@@H]4CC[C@@]5(C)[C@]6(C)C[C@H](O)[C@@]7(CO)CCCC(=O)OC[C@H]8O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]8O 0 SMIT17541 cf_1158 TCMID_I_19151 itcm_i_9671 9672 (3r ')-hydroxymarmesin 4'-o-Β-d-gluco-pyranoside 10836072 CC(C)([C@@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT15875 TCMID_I_10361 itcm_i_9672 9674 dihydrooroxylin a 18956-18-8 5316733 CHEMBL1517942 COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O 2 SMIT05082 TCMID_I_5684 MOL002926 itcm_i_9674 9675 tripteroside 82855-00-3 5281664 C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT05340 TCMID_I_21975 MOL003227 itcm_i_9675 9676 (+)-pinoresinol monomethyl ether-4-d-beta-glucoside_qt COc4cc(C(=O)O[C@H]1[C@H](O)C2(O)CO[C@H]3C[C@H]1C2[C@@H](O)O3)ccc4O 1 SMIT05403 MOL003308 itcm_i_9676 9677 28-acetoxy-15Α-hydroxymansumbinone CCC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]4(C)[C@@H]2CC[C@@H]3/C=C\[C@H](O)[C@]34C 0 SMIT03541 MOL001063 itcm_i_9677 9680 heliantriol b2 61229-18-3 325735 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO 0 SMIT12673 MOL011822 itcm_i_9680 9681 isofpuquierol CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT03724 TCMID_I_29936 MOL001277 itcm_i_9681 9682 c09747 10-24-2 442408 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO 0 SMIT06286 MOL004351 itcm_i_9682 9683 polyfuroside C[C@H](CC[C@@]9(O)O[C@H]8C[C@H]7[C@@H]6C/C=C\5C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8[C@@H]9C)CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT00775 cf_5981 TCMID_I_17610 MOL010402 itcm_i_9683 9684 perilloside a 141206-20-4 3086657 CC(=C)[C@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O 0 SMIT07415 TCMID_I_16918 MOL005691 itcm_i_9684 9685 aluminium hydroxide 14762-49-3 6328211 itcm_i_9685 9686 (2s)-eriodictyol-7-o-Β-d-glucopyranosiduronicacid 10412099 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT15300 TCMID_I_7283 itcm_i_9686 9687 isobutyl pyroglutamate SMIT15998 TCMID_I_11282 itcm_i_9687 9688 2(3h)-furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-d-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3s-cis)- 33464-71-0 169511 CHEMBL4210495 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC 2 SMIT03107 MOL000533 itcm_i_9688 9689 (-)-nopinene 18172-67-3 440967 CHEMBL3184774 CC1([C@H]2CCC(=C)[C@@H]1C2)C CC1(C2CCC(=C)C1C2)C 0 SMIT02792 MOL000126 itcm_i_9689 9690 androsin 531-28-2 164648 CHEMBL481234 CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC 1 SMIT05768 TCMID_I_1162 MOL003740 itcm_i_9690 9691 esculentoside h 66656-92-6 101920412 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 SMIT05835 TCMID_I_7373 MOL003819 itcm_i_9691 9692 cyclooctene 931-87-3 638079 CHEMBL30773 C1CCC/C=C\CC1 C1CCCC=CCC1 0 SMIT08706 MOL007229 itcm_i_9692 9693 3-o-gallpylprocyanidin b3 SMIT02134 TCMID_I_24435 itcm_i_9693 9694 3,7-dihydroxy-2,4-dimethoxyphenanthrene-3-o-glucoside C1=C(C=C2C(=C1)C1=C(C(=C(C=C1C=C2)OC)C[C@@H]1C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)OC)O 3 SMIT07478 MOL005766 itcm_i_9694 9695 resveratrol C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O 2 SMIT02677 TCMID_I_24437 MOL012744 itcm_i_9695 9697 methyl 2-methyl-hexadecanoate 2490-53-1 94236 CCCCCCCCCCCCCCC(C)C(=O)OC CCCCCCCCCCCCCCC(C)C(=O)OC 0 SMIT13410 MOL012672 itcm_i_9697 9698 diosbuibin j 44130234 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@]3([C@H]2C[C@H](C[C@H]3C(=O)O)O)O)C4=COC=C4 1 SMIT10868 MOL009784 itcm_i_9698 9699 methyl 9,10-methylene-hexadecanoate C/C(C)=C\CCC(C(=O)O)C1CC[C@]2(C)/C4=C(CC[C@@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 0 SMIT05728 MOL003697 itcm_i_9699 9700 platycodin c 66779-35-9 46173919 CHEMBL1641860 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC(=O)C)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07751 TCMID_I_17517 MOL006073 itcm_i_9700 9701 ent-isopimara-15-en-Α,Α-diol SMIT16059 TCMID_I_11594 itcm_i_9701 9702 bruceoside b 69687-69-0 3000796 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09438 TCMID_I_2676 MOL008110 itcm_i_9702 9703 4-methyl-2-hexanone 105-42-0 7754 CCC(C)CC(=O)C CCC(C)CC(=O)C 0 SMIT11465 MOL010413 itcm_i_9703 9704 delta2-tetrahydrocannabinolic acid 46889976 CHEMBL1086558 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O 1 SMIT19493 TCMID_I_32021 itcm_i_9704 9705 xanthotoxol 2009-24-7 65090 CHEMBL1192 C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O 3 SMIT04287 TCMID_I_22759 MOL001954 itcm_i_9705 9706 (6r,10r)-6,10,14-trimethylpentadecan-2-one 16825-16-4 1810793 C[C@@H](CCC[C@@H](C)CCCC(=O)C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(=O)C 0 SMIT03384 MOL000876 itcm_i_9706 9707 furol 35796 7362 CHEMBL189362 C1=COC(=C1)C=O C1=COC(=C1)C=O 1 SMIT02827 MOL000172 itcm_i_9707 9708 syringaresinol-4-o-β-d-apiofuranosyl-(1->2)-β-d-glucopyranosyl-4'-o-β-d-glucopyranoside COc6cc([C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c5cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(OC)c5)cc(OC)c6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 2 cf_2761 itcm_i_9708 9709 methyl 2Α,3Α,23-trihydroxyolean-12-en-28-oate 21594187 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C 0 SMIT16735 TCMID_I_14778 itcm_i_9709 9710 cicutol 109116-12-3 5315864 CCCC/C=C/C=C/C=C/C#CC#CCCCO CCCCC=CC=CC=CC#CC#CCCCO 0 SMIT09804 TCMID_I_3636 MOL008531 itcm_i_9710 9711 l-alpha-fenchone 7787-20-4 82229 C[C@@]12CC[C@@H](C1)C(C2=O)(C)C CC1(C2CCC(C2)(C1=O)C)C 0 SMIT05014 TCMID_I_42960 MOL002841 itcm_i_9711 9712 mukulol 13255923 CHEMBL563224 C/C/1=C\CC/C(=C/[C@H]([C@@H](CC/C(=C/CC1)/C)C(C)C)O)/C CC1=CCCC(=CC(C(CCC(=CCC1)C)C(C)C)O)C 0 SMIT03471 MOL000985 itcm_i_9712 9713 macedonicacid 5319154 CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)CC(=O)O)C)C 0 SMIT16386 TCMID_I_13279 itcm_i_9713 9714 quingdainone SMIT02141 TCMID_I_24450 itcm_i_9714 9716 alpha-cadinol 481-34-5 10398656 CHEMBL486795 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT19052 TCMID_I_28530 itcm_i_9716 9717 pipyahyine 55038-30-7 6442405 CHEMBL404184 CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT17256 TCMID_I_17460 itcm_i_9717 9718 deacetyl asperuloside acid_qt COC(=O)/C1=C/O[C@@H](O)C2/C(CO)=C\[C@H](O)[C@H]12 0 SMIT04043 MOL001667 itcm_i_9718 9719 1-methyl-3-isopropoxy cyclohexane 5319690 CC1CCCC(C1)OC(C)C 0 cf_5885 TCMID_I_14528 MOL009273 itcm_i_9719 9720 2-methyl-2-vinyl-3-isopropenyl-5-isopropylidene cyclohexanol 5319812 CC(=C1C[C@H](C(C(C1)O)(C)C=C)C(=C)C)C 0 cf_5504 TCMID_I_14802 itcm_i_9720 9721 10-o-vanilloyaucubin 11208535 CHEMBL2436605 C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C 0 SMIT12743 MOL011902 itcm_i_9721 9723 eupatin 19587-65-6 5317287 CHEMBL77588 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O 3 SMIT04520 TCMID_I_7582 MOL002235 itcm_i_9723 9724 beta-guaiene 88-84-6 6949 CC1CCC(=C(C)C)CC2=C1CCC2C CC1CCC(=C(C)C)CC2=C1CCC2C 0 SMIT18716 TCMID_I_24869 itcm_i_9724 9725 hispidone 73891-72-2 21603613 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)C 0 SMIT04871 TCMID_I_9562 MOL002673 itcm_i_9725 9726 60761-00-4 60761-00-4 109010 C[C@]12CC[C@H](C[C@@H]1O)C(O2)(C)C CC1(C2CCC(O1)(C(C2)O)C)C 0 SMIT08515 MOL006991 itcm_i_9726 9727 3-[2-[(1r,4as,5r,8as)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-5h-furan-2-one 27215-14-1 9848024 CHEMBL480853 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O 0 SMIT09536 MOL008219 itcm_i_9727 9728 phenyl ethyl formate 104-62-1 7711 C1=CC=C(C=C1)CCOC=O C1=CC=C(C=C1)CCOC=O 1 SMIT17178 TCMID_I_17101 itcm_i_9728 9729 6-hydroxycroomine 875662-89-8 [H][C@@]4([C@]1(C)CC[C@]2([H])N1C[C@H](O)CC[C@]23C[C@@H](C)C(=O)O3)C[C@H](C)C(=O)O4 0 SMIT10512 TCMID_I_26218 MOL009373 itcm_i_9729 9730 d:c-friedours-7-en-3beta-ol (8ci) 6466-94-0 111220 C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)C CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C 0 SMIT11115 MOL010041 itcm_i_9730 9731 (2s,3r,4s,5s,6r)-2-[2,4-dihydroxy-6-[(e)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol itcm_i_9731 9732 xanthalongin 68736-88-9 14109627 C[C@@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2 CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 0 SMIT18231 TCMID_I_22730 itcm_i_9732 9733 sanggenone l 92280-13-2 15233698 CC(=CCC1=C2C(=C(C3=C1OC4(C5=C(C=C(C=C5)O)OC4(C3=O)CC=C(C)C)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4(C5=C(C=C(C=C5)O)OC4(C3=O)CC=C(C)C)O)O)C=CC(O2)(C)C)C 2 SMIT13490 MOL012759 itcm_i_9733 9734 26-o-Β-d-glucopyranosyl-3Β,26-dihydroxy-Δ5-choleslen-16,22-dioxo-3-o-Α-l-rhamnopyra-nosyl-(1?)-Β-d-glucopyranoside 44606590 CHEMBL1076248 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@]7([C@@H]([C@]9(O8)CC[C@](CO9)(C)O)C)O)C)C)CO)O)O)O)O 0 SMIT15613 TCMID_I_8609 itcm_i_9734 9735 lycopose 11972400 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)CO)CO)CO)CO)O)O)O)O 0 SMIT07181 cf_6048 TCMID_I_13217 MOL005420 itcm_i_9735 9736 veranisatin b 153445-93-3 127871 CC1CCC2(C13CC(C(C24COC4=O)(C(=O)OC)O)OC(=O)C3O)O CC1CCC2(C13CC(C(C24COC4=O)(C(=O)OC)O)OC(=O)C3O)O 0 cf_242 TCMID_I_22369 itcm_i_9736 9737 psuedohypericin 55954-61-5 4978 CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O 8 SMIT05430 MOL003346 itcm_i_9737 9738 amurensine 10481-92-2 442164 CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O 2 SMIT08020 TCMID_I_1094 MOL006385 itcm_i_9738 9739 stock1n-58770 327-97-9 1794427 CHEMBL284616 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT08013 MOL006378 itcm_i_9739 9740 cristatain 101788474 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H](C([C@@]3(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT08282 MOL006713 itcm_i_9740 9741 jujuboside e C/C(C)=C\[C@@H](C[C@](C)(O)CC[C@@]19CC(C)O[C@@H]1CC[C@@H]8[C@@]7(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]7CC[C@]89C)O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT16130 cf_5164 TCMID_I_11912 itcm_i_9741 9742 (e)-longipinane CC1(C)CCC[C@@]([C@H](C2)CC[C@@H]3C)(C)[C@@]32C1 0 SMIT13495 MOL012764 itcm_i_9742 9743 zinc04521547 4938-52-7 21057 CCCCC(C=C)O CCCCC(C=C)O 0 SMIT07846 MOL006189 itcm_i_9743 9744 tenuifoliose e COc8cc(/C=C/C(=O)O[C@@H]5[C@@H](COC(C)=O)O[C@H](O[C@]2(COC(=O)/C=C/c1ccc(O)cc1)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c3ccccc3)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)ccc8O 3 cf_6037 TCMID_I_20928 itcm_i_9744 9745 ivalin 1474913 65156 CHEMBL1644108 C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O CC12CC(CC(=C)C1CC3C(C2)OC(=O)C3=C)O 0 SMIT13723 TCMID_I_11791 MOL013017 itcm_i_9745 9746 (+)-pinoresinol-o-Β-d-glucopyranoside O1[C@@H]([C@H]2[C@H]([C@@H](OC2)C2=CC=C(O)C(=C2)OC)C1)C1=CC=C(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(=C1)OC SMIT10068 MOL008849 itcm_i_9746 9747 usaf cs-6 492-41-1 10297 CHEMBL136560 C[C@@H]([C@@H](C1=CC=CC=C1)O)N CC(C(C1=CC=CC=C1)O)N 1 SMIT10354 MOL009190 itcm_i_9747 9748 achyranthoside c 168009-90-3 78172884 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT13233 MOL012484 itcm_i_9748 9749 dihydroepideoxyarteannuin b 104196-16-9 [H][C@@]13CC/C(C)=C\[C@]12OC(=O)[C@H](C)[C@]2([H])CC[C@H]3C 0 SMIT08838 MOL007391 itcm_i_9749 9750 (+)-anomalin 73069-28-0 6450453 CHEMBL1468714 C/C=C(/C)\C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C 2 SMIT06538 TCMID_I_1346 MOL004653 itcm_i_9750 9751 esculentoside i 141890-70-2 132388 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 SMIT05836 MOL003820 itcm_i_9751 9752 spm 71-44-3 1103 CHEMBL23194 C(CCNCCCN)CNCCCN C(CCNCCCN)CNCCCN 0 SMIT07549 MOL005850 itcm_i_9752 9753 japonicin c SMIT16105 TCMID_I_11816 itcm_i_9753 9754 3,3,6,9,9,10-hexamethyl-1-decene CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11751 MOL010755 itcm_i_9754 9755 (2r)-2-methyl-3-phenylpropanal 1549658 C[C@H](CC1=CC=CC=C1)C=O CC(CC1=CC=CC=C1)C=O 1 SMIT07658 MOL005975 itcm_i_9755 9756 trigofoenoside a1 CO[C@]7(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](C)C(C6(C)CC[C@H]5[C@@H](C/C=C\4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]45C)[C@@H]6C)[C@@H]7C 0 cf_2970 itcm_i_9756 9757 qinjiaoamide SMIT17393 TCMID_I_18278 itcm_i_9757 9758 tanshindiol b 97465-70-8 5321620 CHEMBL3287733 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H]([C@]4(C)O)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O 2 SMIT17850 TCMID_I_20664 MOL007151 itcm_i_9758 9759 [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)ethoxy]oxan-2-yl]methyl 2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)acetate 10576163 C1=CC(C=CC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3(C=CC(=O)C=C3)O)O)O)O)O 0 SMIT05393 MOL003297 itcm_i_9759 9760 1,1-dimethoxy-2-methylpropane 41632-89-7 15619 CC(C)C(OC)OC CC(C)C(OC)OC 0 SMIT11675 MOL010666 itcm_i_9760 9761 licoagrocarpin 15840593 CHEMBL2437361 CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)OC)O)C CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC(=C4)OC)O)C 2 SMIT06827 MOL005003 itcm_i_9761 9762 nuezhengalaside_qt 206275-18-5 CN[C@H](Cc1ccccc1)C(=O)NC3C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)OC3[C@H](C)C 2 SMIT06967 MOL005168 itcm_i_9762 9763 kuwanon u 123702-95-4 46209782 CHEMBL1096940 CC(=CCC/C(=C/CC1=CC(=C(C=C1OC)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C CC(=CCCC(=CCC1=CC(=C(C=C1OC)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C 2 SMIT13441 MOL012707 itcm_i_9763 9764 cyclovirobuxine 860-79-7 260439 TCMID_I_4542 itcm_i_9764 9765 6Β-hydroxy-3-oxo-11Α,12Α-epoxyolean-28,13Β-olide CC7(C)CCC56CCC4(C)C2(C)CC(O)[C@@H]1C(C)(C)CCCC1(C)[C@H]2C3OC3C4(CC5=O)C6C7 0 SMIT12972 MOL012178 itcm_i_9765 9766 loniceracetalide a_qt C=CC1[C@H](O)O/C=C(C(=O)OC)\C1C[C@@H]2O[C@H](C)[C@H](C)O2 0 SMIT05253 MOL003120 itcm_i_9766 9767 procyanidin c1-3,3',3''-tri-o-gallate SMIT17315 TCMID_I_17881 itcm_i_9767 9768 homoarginine itcm_i_9768 9769 (2s,3r,4s,5s,6r)-2-[4-[(1r,3ar,4s,6as)-6a-hydroxy-4-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,4,6-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21633110 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 SMIT10199 MOL009003 itcm_i_9769 9770 (1r,2r,3s)-3-methylcyclopentane-1,2-diol 27583-37-5 33945 CC1CCC(C1O)O CC1CCC(C1O)O 0 SMIT12687 MOL011839 itcm_i_9770 9771 macranthoidin b 71307567 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT05182 TCMID_I_13292 MOL003042 itcm_i_9771 9772 notoginsenoside r1 80418-24-2 441934 CHEMBL507115 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 cf_7003 TCMID_I_15827 MOL012851 itcm_i_9772 9774 3-Β-d-glucopyranosyl-3-epi-2-isocucurbic acid_qt O=C2/C1=C/O[C@H](O)C[C@@H]1C[C@@H]3SCCN23 0 SMIT07852 MOL006195 itcm_i_9774 9775 hosenkosides c C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09870 MOL008608 itcm_i_9775 9776 4,5-dihydrocanthin-6-one 18122-85-5 c1ccc2c(c1)c3ccnc4c3n2C(=O)CC4 3 SMIT07946 MOL006303 itcm_i_9776 9777 pseudoginsenoside rt5_qt 69884-00-0 21633072 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT12338 MOL011438 itcm_i_9777 9778 heptenoic acid 25377-46-2 29373 CCCCC=CC(=O)O CCCCC=CC(=O)O 0 SMIT06477 TCMID_I_27467 MOL004587 itcm_i_9778 9779 einulsin SMIT02427 TCMID_I_25128 itcm_i_9779 9780 pentanol-3 584-02-1 11428 CHEMBL47100 CCC(CC)O CCC(CC)O 0 SMIT09920 MOL008678 itcm_i_9780 9781 germacra-1(10),4,7(11)-trien-9α-ol C/C(C)=C\2C/C=C\1CC/C=C(C1)/[C@@H](O)C2 0 cf_5503 TCMID_I_8339 itcm_i_9781 9782 galloylhyperin 53209-27-1 6453359 CHEMBL505880 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 SMIT03131 MOL000566 itcm_i_9782 9783 2Α,3Α-dihydroxyolean-12-en-28-oic acid 7163260 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C 0 SMIT01082 TCMID_I_6058 MOL008623 itcm_i_9783 9784 beta-sitostero1 SMIT18566 TCMID_I_24258 itcm_i_9784 9785 p-isopropyltoluene TCMID_I_35847 itcm_i_9785 9786 3Β-[(Α-l-arabinopyranosyl)oxy]-urs-11,13(18)-dien-28-oicacid Β-d-glucopyranosyl ester 101763923 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C2[C@H]1C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT14358 TCMID_I_1590 itcm_i_9786 9788 leopersin c 172821-84-0 10521953 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)O CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)O 0 SMIT16275 TCMID_I_12644 itcm_i_9788 9789 ganode-8-en-ricacid v SMIT15471 TCMID_I_8159 itcm_i_9789 9790 2,3,5,6-tetramethyl-pyrazine 1124-11-4 14296 CHEMBL303697 CC1=C(N=C(C(=N1)C)C)C CC1=C(N=C(C(=N1)C)C)C 1 SMIT18640 TCMID_I_24520 itcm_i_9790 9791 deltoside O=S(=O)(O)O/N=C(S)/Cc1cn(S(=O)(=O)O)c2ccccc12 2 SMIT07209 TCMID_I_5040 MOL005456 itcm_i_9791 9792 methyl benzyl ether 538-86-3 10869 COCC1=CC=CC=C1 COCC1=CC=CC=C1 1 SMIT11287 TCMID_I_14149 MOL010225 itcm_i_9792 9793 guggultetrol-20 CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)CO 0 SMIT03493 MOL001011 itcm_i_9793 9794 gypenoside i 85889-20-9 92132407 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6C(C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O 0 SMIT10969 TCMID_I_9123 MOL009889 itcm_i_9794 9795 p-mercaptophenol 637-89-8 240147 C1=CC(=CC=C1O)S C1=CC(=CC=C1O)S 1 SMIT10948 MOL009866 itcm_i_9795 9796 7-angelyl-9-echimidinylheliotridine 32728-78-2 5281732 C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O 0 SMIT14068 MOL013417 itcm_i_9796 9797 19889-94-2 19889-94-2 88295 C[C@H]1[C@H]2C[C@H](C2(C)C)C[C@@H]1O CC1C2CC(C2(C)C)CC1O 0 SMIT11740 MOL010743 itcm_i_9797 9799 choline TCMID_I_32959 MOL000394 itcm_i_9799 9800 ardisicrenoside a 160824-52-2 10260582 CHEMBL373378 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)CO)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)CO)CO9)O)C)C)C)CO)O)O)O)O)O 0 SMIT11898 TCMID_I_26130 MOL010935 itcm_i_9800 9801 swertiajaposide a_qt CO[C@@H]1O[C@@H](O)C/C2=C1/C(=O)OCC2 0 SMIT05290 MOL003164 itcm_i_9801 9802 3,4,5,5-tetramethyl-2-cyclopenten-1-one 579680 CC1C(=CC(=O)C1(C)C)C CC1C(=CC(=O)C1(C)C)C 0 SMIT10094 MOL008881 itcm_i_9802 9803 5-hydroxy-4-methoxy-flavone-7-o-alpha-l-rhamnopyranosyl-(1-6)[2-o-acetyl-beta-d-glucopyranosyl-(1-2)]-beta-d-gluco-pyranoside SMIT19254 TCMID_I_31218 itcm_i_9803 9804 nonadienal 5910-87-2 5283339 CHEMBL4074177 CCCC/C=C/C=C/C=O CCCCC=CC=CC=O 0 SMIT03260 MOL000721 itcm_i_9804 9805 mucic acid 1,4-lactone 3,5-di-0-gallate O=C(O)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]2OC(=O)[C@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3 2 SMIT08357 MOL006794 itcm_i_9805 9807 etilevodopa 37178-37-3 170345 CHEMBL1823681 CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N CCOC(=O)C(CC1=CC(=C(C=C1)O)O)N 1 SMIT12237 MOL011315 itcm_i_9807 9808 dihydrolinalool 18479-51-1 86749 CHEMBL3183324 CCC(C)(CCC=C(C)C)O CCC(C)(CCC=C(C)C)O 0 SMIT05126 TCMID_I_33686 MOL002980 itcm_i_9808 9809 cinnamic acid 140-10-3 444539 CHEMBL27246 C1=CC=C(C=C1)/C=C/C(=O)O C1=CC=C(C=C1)C=CC(=O)O 1 SMIT02596 TCMID_I_3695 MOL002295 itcm_i_9809 9810 tropyliden 544-25-2 11000 C1C=CC=CC=C1 C1C=CC=CC=C1 0 SMIT11917 MOL010954 itcm_i_9810 9811 glucosyringicacid 33228-65-8 10383888 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O 1 SMIT15638 TCMID_I_8758 itcm_i_9811 9812 rhamnocitrin-3,4'-diglucoside 116183-66-5 44259548 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT09280 MOL007936 itcm_i_9812 9813 lappaol f 69394-17-8 73425459 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC 4 SMIT16249 cf_4356 TCMID_I_12513 MOL010877 itcm_i_9813 9814 6-dodecanone 6064-27-3 80165 CCCCCCC(=O)CCCCC CCCCCCC(=O)CCCCC 0 SMIT13219 MOL012470 itcm_i_9814 9816 4alpha,24-dimethylcholesta-7,24-dienol 129726843 C[C@@H]1CCC[C@]2(C1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C(C)CO)C)C)C CC1CCCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C(C)CO)C)C)C 0 SMIT10741 MOL009641 itcm_i_9816 9817 columbianetin propionate 15389539 CCC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CCC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT14737 TCMID_I_3938 itcm_i_9817 9818 lilagenin 469-99-8 12311228 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1 0 SMIT09797 TCMID_I_12826 MOL008518 itcm_i_9818 9819 schaftoside TCMID_I_19448 MOL013168 itcm_i_9819 9820 n(-3alpha,7alpha-dihydroxy-5-beta-cholan-24-oyl)taurine itcm_i_9820 9821 4-guanidinobutanoate 463-00-3 500 CHEMBL21157 C(CC(=O)O)CN=C(N)N C(CC(=O)O)CN=C(N)N 0 SMIT03863 MOL001441 itcm_i_9821 9822 ferulic acid 1135-24-6 445858 CHEMBL32749 COC1=C(C=CC(=C1)/C=C/C(=O)O)O COC1=C(C=CC(=C1)C=CC(=O)O)O 1 SMIT04865 TCMID_I_23696 MOL002665 itcm_i_9822 9823 methyl octadeca-8,11-dienoate 549040 CCCCCCC=CCC=CCCCCCCC(=O)OC CCCCCCC=CCC=CCCCCCCC(=O)OC 0 SMIT05237 TCMID_I_14620 MOL003103 itcm_i_9823 9824 glucoside gallate SMIT18583 TCMID_I_24314 itcm_i_9824 9825 cis-5,8,11,14,17-eicosapentaenoic acid methyl ester 2734-47-6 6421261 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC 0 SMIT09860 MOL008598 itcm_i_9825 9826 2-quinolinol itcm_i_9826 9827 heracleifolinol 151201-78-4 CC(=O)OC([C@H]6CC(C)[C@@H]5C4(C)CC/C2=C(CC[C@@H]1C(C)(C)[C@@H]3CCC1(C2)O3)\[C@]4(C)C[C@]5(O)O6)[C@](C)(C)O 0 SMIT12880 MOL012071 itcm_i_9827 9828 6-methyl-3,5-heptadiene-2-one 1604-28-0 5370101 CC(=C/C=C/C(=O)C)C CC(=CC=CC(=O)C)C 0 SMIT03657 TCMID_I_41025 MOL001205 itcm_i_9828 9829 fer 537-98-4 445858 CHEMBL32749 COC1=C(C=CC(=C1)/C=C/C(=O)O)O COC1=C(C=CC(=C1)C=CC(=O)O)O 1 SMIT02975 MOL000360 itcm_i_9829 9830 felosan 114-33-0 64950 CHEMBL11978 CNC(=O)C1=CN=CC=C1 CNC(=O)C1=CN=CC=C1 1 SMIT11634 MOL010613 itcm_i_9830 9831 aristolactam bii 53948-09-7 162739 CHEMBL226772 COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC 3 SMIT14372 TCMID_I_1695 itcm_i_9831 9832 3beta-o-(alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranosyl-(1-4)-alpha-l-arabinopynanosyl)cyclamiretin a_qt CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11954 MOL010995 itcm_i_9832 9833 isoleucine TCMID_I_33388 itcm_i_9833 9834 1,4,7,-cycloundecatriene, 1,5,9,9-tetramethyl-, z,z,z- 5368784 C/C/1=C/C/C=C(\C/C=C\C(CC1)(C)C)/C CC1=CCC=C(CC=CC(CC1)(C)C)C 0 SMIT03962 MOL001570 itcm_i_9834 9835 gomisin s 119239-49-5 14213995 CHEMBL2313596 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@H]1C)O)OC)OC)OC)OC)OC)O CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O 2 SMIT10177 TCMID_I_8924 MOL008979 itcm_i_9835 9836 quassin 76-78-8 65571 CHEMBL517016 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC 0 SMIT11332 TCMID_I_18285 MOL010273 itcm_i_9836 9838 9-oxofarnesol 78385385 CC(=CC(=O)CC(=CCCC(=CCO)C)C)C CC(=CC(=O)CC(=CCCC(=CCO)C)C)C 0 SMIT04601 TCMID_I_16322 MOL002339 itcm_i_9838 9839 rel-1s,2s-epoxy- 4r-furanogermacr-10(15)-en-6-one C=C2Cc1occ(C)c1C(=O)C[C@H](C)C[C@@H]3O[C@@H]23 1 SMIT03634 MOL001174 itcm_i_9839 9840 20 (s) -dammar-24-ene-3beta SMIT02226 TCMID_I_24649 itcm_i_9840 9841 se TCMID_I_23793 itcm_i_9841 9842 schisanhenol acetate C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10185 TCMID_I_19462 MOL008987 itcm_i_9842 9843 chlorogenin 562-34-5 12303065 CHEMBL2047364 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1 0 SMIT05506 TCMID_I_3552 MOL003441|MOL009024 itcm_i_9843 9844 cis-2,8-menthadien-1-ol 52154-82-2 111274 CC(=C)[C@@H]1CC[C@@](C=C1)(C)O CC(=C)C1CCC(C=C1)(C)O 0 SMIT13935 MOL013257 itcm_i_9844 9845 julibroside j23 C=C[C@@](C)(CC/C=C(C)/C(=O)O[C@@H]%13[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%12C[C@]%11(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@H](O)C[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]5C[C@H](O)[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)[C@H](O)[C@H]%13O)O[C@@H]%14OC[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2751 TCMID_I_11934 itcm_i_9845 9846 chikusetsusaponin Ⅳa 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT12306 MOL011389 itcm_i_9846 9847 abrisapogenol g 121994-09-0 14335986 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C)C)(C)C)O CC1(CC(C2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C 0 SMIT13984 TCMID_I_20 MOL013318 itcm_i_9847 9848 nyasol 96895-25-9 6438674 CHEMBL199799 C=C[C@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O 2 SMIT05889 MOL003883 itcm_i_9848 9850 o-isovalerylcolum bianetin 5318684 CC(C)CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 cf_4970 TCMID_I_11758 MOL003624 itcm_i_9850 9851 1,8-eineole 439906 CC1(C2CCC(O1)(CC2O)C)C 0 SMIT18512 TCMID_I_24063 itcm_i_9851 9852 suavissimoside r1 95645-51-5 21626352 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT17814 TCMID_I_20417 itcm_i_9852 9853 4?hydroxyphyllaemblicin b C[C@@H]1CO[C@]7(C[C@H]1OC(=O)c2ccc(O)cc2)OC6CC(C(=O)O[C@H]3OC(CO)[C@H](O)[C@H](O)[C@@H]3O[C@H]4OC(CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]5OCO[C@]56C7=O 1 SMIT08347 MOL006782 itcm_i_9853 9854 (1z,4e,8e)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene 6753-98-6 5318101 C/C/1=C\CC(/C=C/C/C(=C\CC1)/C)(C)C CC1=CCC(C=CCC(=CCC1)C)(C)C 0 SMIT13191 MOL012439 itcm_i_9854 9855 (2s,3s)-(?-taxifolin-3-o-Β-d-glucopyra-noside 60152079 C1C(OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O 2 SMIT17859 TCMID_I_20776 itcm_i_9855 9856 (2)-(1s,5r)-beta-pinene-10-y1-beta-vicianoside SMIT02627 TCMID_I_24077 itcm_i_9856 9857 methyl 3-o-beta-d-glucopyranosyl polygalacate 11968757 CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C(=O)OC)C 0 SMIT19365 TCMID_I_31625 itcm_i_9857 9858 ginsenoside rg3 14197-60-5 9918693 CHEMBL398412 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT04681 TCMID_I_23066 MOL002448 itcm_i_9858 9859 1-hexadecyne 629-74-3 12396 CCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCC#C 0 SMIT07054 TCMID_I_29737 MOL005271 itcm_i_9859 9860 resivit 480-17-1 71629 CHEMBL123809 C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O 2 SMIT11535 MOL010489 itcm_i_9860 9861 luteolin-4'-o-Β-d-glucoside 6920-38-3 12304738 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT03102 MOL000527 itcm_i_9861 9862 daturilin 71718229 CHEMBL2333167 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@]5(C[C@H]4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C 0 SMIT14900 TCMID_I_4672 MOL008397 itcm_i_9862 9863 3-o-caffeoylshikimic acid 180981-12-8 10131826 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT01112 TCMID_I_30713 MOL013116 itcm_i_9863 9864 1,6,7-trihydroxy-3-methoxy-anthraquinone O=C(/C=C\c1ccc(O)cc1)OC(=O)c4c(c2ccc(O)cc2)c(=O)c3cccc(c3O)c4=O 3 SMIT08067 MOL006453 itcm_i_9864 9865 byakangelicol 26091-79-2 3055167 CHEMBL1934196 CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C 3 SMIT07508 TCMID_I_2834 MOL005800 itcm_i_9865 9866 chromolaevanedione 100338-87-2 25084009 CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1C(=O)CC2 CC(C)C(CCC(=O)C)C1C2C1C(=O)CC2 0 SMIT06150 MOL004188 itcm_i_9866 9867 28-o-Β-d-glucopyranosyl-3Β,7Β-dihydroxy-lup-20(29)-en-28-oate O[C@H]1[C@H](O[C@@H](CO)C(O)[C@H]1O)OC([C@]23[C@H]([C@@H](C(C)=C)CC3)C[C@@H]4[C@@H]5CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7C[C@H](O)[C@@]6(C)[C@@]5(C)CC[C@@H]4C2)=O 0 SMIT13501 MOL012770 itcm_i_9867 9869 aristolactam Ⅰa-n-Β-d-glucopyanoside_qt O=c3[nH]c4cc1c(OO)cccc1c5c2OCOc2cc3c45 3 SMIT13144 MOL012387 itcm_i_9869 9870 nortracheloside 33464-78-7 45482323 CHEMBL574493 COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O 2 cf_3974 TCMID_I_15800 itcm_i_9870 9871 isolariciresinol-2a-sulfate COc3cc2C[C@@H](CO)[C@H](COS(=O)(=O)[O-])[C@@H](c1ccc(O)c(OC)c1)c2cc3O 2 cf_3033 itcm_i_9871 9872 3691-11-0 3691-11-0 94275 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C CC1CCC2=C(CCC(CC12)C(=C)C)C 0 SMIT04745 MOL002526 itcm_i_9872 9873 isoeruboside_b 72994-87-7 194485 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 0 SMIT13898 MOL013213 itcm_i_9873 9874 11,13-eicosadienoic acid, methyl ester 56599-57-6 5365674 CCCCCC/C=C/C=C/CCCCCCCCCC(=O)OC CCCCCCC=CC=CCCCCCCCCCC(=O)OC 0 SMIT11467 MOL010415 itcm_i_9874 9875 artemisia ketone 546-49-6 68346 CC(=CC(=O)C(C)(C)C=C)C CC(=CC(=O)C(C)(C)C=C)C 0 SMIT07446 TCMID_I_1795 MOL005726 itcm_i_9875 9876 sanguisorbin e_qt CCCCCCCCCC(=O)O[C@@]45C[C@@H](C)C12/C=C(C)\[C@H](OC(=O)[C@@H](C)C(C)C)C1[C@@H](C)[C@H](O)[C+2]3(=O)=C2[C@@H](/C=C3/CO)C4C5(C)C 0 SMIT07570 MOL005876 itcm_i_9876 9877 1,4,5,6,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-2h-inden-2-one 56771-91-6 539806 CC1CCC(C2C1=CC(=O)C2)C(C)C CC1CCC(C2C1=CC(=O)C2)C(C)C 0 SMIT13498 MOL012767 itcm_i_9877 9878 jujuboside c 194852-14-7 71448946 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT13699 cf_5162 TCMID_I_11910 MOL012990 itcm_i_9878 9879 dichotomin,h C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09074 TCMID_I_29397 MOL007694 itcm_i_9879 9880 myronate 534-69-0 6911854 C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O 0 SMIT04126 MOL001760 itcm_i_9880 9881 (1r,4s,4ar,8ar)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2h-naphthalen-1-ol 481-34-5 10398656 CHEMBL486795 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT03433 MOL000942 itcm_i_9881 9882 (4ar,9as)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3h-benzo[7]annulene 11830551 CHEMBL3120652 CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C 0 SMIT13107 MOL012344 itcm_i_9882 9883 cynatroside b 13005964 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C7=C(OC=C7)C)O)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C7=C(OC=C7)C)O)C)C)OC)O 1 SMIT14873 cf_580 TCMID_I_4567 itcm_i_9883 9884 ginsenoside i 131751696 CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)OO CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)OO 0 SMIT15561 cf_4625 TCMID_I_8411 itcm_i_9884 9885 (1r,2r,4as,6ar,6as,6br,8s,8ar,10s,12ar,14bs)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 21672636 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT13315 MOL012571 itcm_i_9885 9886 xanthoxylin n 84-99-1 66548 CHEMBL501358 CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C 2 SMIT05633 MOL003584 itcm_i_9886 9887 kadsurenin b C=CC/C3=C/[C@]4(OC)[C@H](C)[C@@H](c2ccc1OCOc1c2)[C@H](C3=O)[C@H]4O 1 SMIT02941 cf_2705 TCMID_I_12002 MOL000317 itcm_i_9887 9888 malonyl-ginsenoside rb2 O[C@@H]1[C@@H]2[C@@]([C@]3([C@H]([C@@]4([C@H](CC3)C([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)COC(=O)CC(=O)O)CO)CC4)(C)C)C)C1)C)(CC[C@H]2[C@@](O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)(CCC=C(C)C)C)C SMIT12326 MOL011422 itcm_i_9888 9889 icariside a7 Cc1ccc([C@H](C)C/C=C/C(C)(C)C)cc1O 1 SMIT06351 TCMID_I_10941 MOL004427 itcm_i_9889 9890 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-chromone 92519-95-4 5320471 CHEMBL430423 C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT05075 MOL002916 itcm_i_9890 9891 2-noryl-5-decanoylpyridine SMIT16933 TCMID_I_15807 itcm_i_9891 9892 (10s)-15-methoxypinusolidicacid 93476678 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C[C@H](OC3=O)OC)(C)C(=O)O 0 SMIT16522 TCMID_I_14063 itcm_i_9892 9893 agrimol d 55576-64-2 102402554 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O 3 SMIT07842 MOL006185 itcm_i_9893 9894 6"' -sinapoylspinosin 101616450 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O 4 SMIT18822 TCMID_I_25289 itcm_i_9894 9895 (+/-)-isoborneol 124-76-5 439569 CC1(C2CCC1([C@@H](C2)O)C)C CC1(C2CCC1(C(C2)O)C)C 0 SMIT02707 MOL000018 itcm_i_9895 9896 hosenkoside k itcm_i_9896 9897 [(1s,3s,5s,7s)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2s)-3-hydroxy-2-phenylpropanoate 17659-49-3 2198 CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3 CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3 1 SMIT12041 MOL011091 itcm_i_9897 9898 3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]-soyasapogenol b 82793-03-1 158254 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09204 MOL007845 itcm_i_9898 9899 5 alpha-benzoyl-4 alpha-hydroxy-1 beta,8 alpha-dinicotinoyl-dihydro-agarofuran C1[C@@H]2[C@H]([C@]3([C@]([C@H]1OC(=O)C1=CC=CN=C1)([C@H](CC[C@@]3(O)C)OC(=O)C1=CN=CC=C1)C)OC2(C)C)OC(=O)C1=CC=CC=C1 SMIT00871 TCMID_I_25199 MOL003198 itcm_i_9899 9900 3β-[(o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C[C@@H]%12O[C@@H](O[C@H]%11[C@H](O)[C@H](O)[C@H](OC[C@@H]%10O[C@@H](OC(=O)[C@]19CCC(C)(C)C[C@H]1/C8=C/C[C@@H]7[C@@]6(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O[C@@H]5O[C@@H](C)[C@H](O)[C@H](O[C@@H]4OC[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]4O)[C@H]5O)C(C)(C)[C@@H]6CC[C@@]7(C)[C@]8(C)CC9)[C@@H](O)[C@@H](O)[C@@H]%10O)O[C@H]%11CO)[C@H](O)[C@@H](O)[C@H]%12O 0 cf_5296 itcm_i_9900 9901 cyprotene 91715050 C/C=C/1\C[C@H]2CC[C@H]([C@@]1(C2(C)C)C)C CC=C1CC2CCC(C1(C2(C)C)C)C 0 SMIT06028 TCMID_I_4586 MOL004044 itcm_i_9901 9902 arteglasin a 33204-39-6 169494 CHEMBL4518431 CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C CC1=C2CC3C(C2C4C(C(C1)OC(=O)C)C(=C)C(=O)O4)(O3)C 0 SMIT10125 TCMID_I_1789 MOL008918 itcm_i_9902 9903 p-hydroxybenzoicacid 135 CHEMBL441343 C1=CC(=CC=C1C(=O)O)O 1 SMIT15812 TCMID_I_9817 itcm_i_9903 9905 6-methoxy dictamnine 159650 CHEMBL486165 COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3 3 SMIT16495 TCMID_I_13897 itcm_i_9905 9906 lyciumin b 14430292 CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO 4 SMIT04515 TCMID_I_24350 MOL002227 itcm_i_9906 9907 periplocoside o 116709-67-2 196729 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)OCOC)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)OCOC)O)C)C)OC 0 SMIT07409 cf_5622 TCMID_I_16944 MOL005685 itcm_i_9907 9908 sarsasapogenin 3-o-4g-rhamnosylsophoroside 84633-34-1 441896 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1 0 SMIT06418 MOL004504 itcm_i_9908 9909 (2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8as,12as,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[oxo-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-di 34367-04-9 11815492 CHEMBL488317 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT08911 MOL007485 itcm_i_9909 9910 (2s,3r,4s,5s,6r)-2-[(2s)-2-[(3s,5r,8r,9r,10r,12r,13r,14r,17s)-3-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,1 52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT07113 MOL005337|MOL007477 itcm_i_9910 9911 sanggenone g 85698-31-3 CC(=CCCC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@@H](CC5=O)C6=C(C=C(C=C6)O)O)O)C MOL012754 itcm_i_9911 9912 SMIT13485 itcm_i_9912 9913 3-phenylhexane 4468-42-2 20546 CCCC(CC)C1=CC=CC=C1 CCCC(CC)C1=CC=CC=C1 1 SMIT12353 MOL011462 itcm_i_9913 9914 ganodermanonol 6439006 C[C@H](CC/C=C(\C)/CO)[C@@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT15494 TCMID_I_8187 itcm_i_9914 9915 12-gingerol CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1 SMIT04696 TCMID_I_31031 MOL002469 itcm_i_9915 9916 isooleic acid 3386-63-8 5282760 CCCCCCC/C=C/CCCCCCCCC(=O)O CCCCCCCC=CCCCCCCCCC(=O)O 0 SMIT11889 TCMID_I_31363 MOL010925 itcm_i_9916 9917 (r)-p-menth-1-en-4-ol 20126-76-5 5325830 CHEMBL2287509 CC1=CC[C@](CC1)(C(C)C)O CC1=CCC(CC1)(C(C)C)O 0 SMIT03419 MOL000922 itcm_i_9917 9918 evofolin-b 5317306 CHEMBL448601 COC1=C(C=CC(=C1)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)O 2 SMIT04369 MOL002057 itcm_i_9918 9919 nepetin 520-11-6 5317284 CHEMBL172350 COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 SMIT07084 MOL005305 itcm_i_9919 9920 vasodil 59-98-3 5504 CHEMBL770 C1CN=C(N1)CC2=CC=CC=C2 C1CN=C(N1)CC2=CC=CC=C2 1 SMIT04744 MOL002525 itcm_i_9920 9921 regaloside f 120601-65-2 COc2cc(/C=C/C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)ccc2O 1 SMIT10610 TCMID_I_18560 MOL009486 itcm_i_9921 9922 anemarsaponin b 139051-27-7 53462233 CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 SMIT06442 TCMID_I_1173 MOL004531|MOL004537 itcm_i_9922 9923 shionone TCMID_I_19815 MOL010473 itcm_i_9923 9924 salireposide_qt 16955-55-8 117440 CHEMBL464611 C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT03810 MOL001373 itcm_i_9924 9925 (e)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-1-heptene C/C3=C/2C(=O)c1c(C)coc1C[C@@]2(C)/C=C\C3 1 SMIT06211 MOL004263 itcm_i_9925 9926 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-chromone 3306-29-4 5487855 CHEMBL2043330 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC 3 SMIT12900 MOL012097 itcm_i_9926 9927 colubrine, beta 509-36-4 251890 CHEMBL1994566 COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6 COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6 1 SMIT05500 MOL003429 itcm_i_9927 9928 6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside_qt C[C@H]3/C=C\[C@H]4CC[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(C)C1CC[C@@]2(C)[C@]34C 0 SMIT06368 MOL004447 itcm_i_9928 9929 11,13-dimethyl-12-tetradecen-1-ol acetate 400037-00-5 549821 CC(CCCCCCCCCCOC(=O)C)C=C(C)C CC(CCCCCCCCCCOC(=O)C)C=C(C)C 0 SMIT12520 MOL011649 itcm_i_9929 9930 3Β-acetoxyolean-12-en-28-oicacid SMIT14128 TCMID_I_266 itcm_i_9930 9931 bronyl acetate 20347-65-3 6950274 CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT08406 MOL006862 itcm_i_9931 9932 (22s)-sipirost-5-ene-1beta,3beta,16beta,22-tetrol-1-o-alpha-l-rhamnopyranosyl-16-o-beta-d-glucopyranoside CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11453 MOL010400 itcm_i_9932 9933 torachrysone-8-o-Β-d-glucoside 11972479 CHEMBL109330 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC 2 SMIT17957 TCMID_I_21437 itcm_i_9933 9934 aminoethyl thiosulfite CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10763 MOL009669 itcm_i_9934 9935 cerevisterol 516-37-0 10181133 CHEMBL491546 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C 0 SMIT02913 MOL000279 itcm_i_9935 9936 crotonitrile 4786-20-3 637921 C/C=C/C#N CC=CC#N 0 SMIT05923 MOL003922 itcm_i_9936 9937 5-hydroxy-2-pyridinemethanol 40222-77-3 419490 CHEMBL1917284 C1=CC(=NC=C1O)CO C1=CC(=NC=C1O)CO 1 SMIT15909 TCMID_I_10668 itcm_i_9937 9938 heteronone a C/C3=C(CCc1ccoc1)/[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C3=O 1 SMIT15742 cf_5861 TCMID_I_9467 itcm_i_9938 9939 gypenoside lxviii_qt 109145-69-9 [H][C@@]8(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]7[C@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]5(C)[C@]2([H])C[C@@H](O)[C@]6([H])[C@@]([H])([C@](C)(C/C=C/C(C)(C)O)O[C@@H]4O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]56C)C7(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT11000 MOL009920 itcm_i_9939 9940 Α-hydroxyanthraquinone 8512 CHEMBL501834 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O 2 SMIT15808 TCMID_I_9790 itcm_i_9940 9941 4',5-dihydroxy flavonoids-7-o-Α- glucosyl (1.2)- Β-d- rhamnoseside C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09018 MOL007616 itcm_i_9941 9942 diversoside 55062-36-7 134714934 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT12795 TCMID_I_27814 MOL011970 itcm_i_9942 9943 phenylmethanediol 4403-72-9 427890 C1=CC=C(C=C1)C(O)O C1=CC=C(C=C1)C(O)O 1 SMIT11907 MOL010944 itcm_i_9943 9944 ethyl (z)-3-(4-methoxyphenyl)prop-2-enoate 1929-30-2 13010829 CCOC(=O)/C=C\C1=CC=C(C=C1)OC CCOC(=O)C=CC1=CC=C(C=C1)OC 1 SMIT06214 MOL004266 itcm_i_9944 9945 tr-saponin a_qt 288153-04-8 C/C=C(C)\C(=O)O[C@H]5[C@H](OC(=O)/C(C)=C/C)[C@]4(CO)[C@H](O)[C@H](O)[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)OC)[C@H]1CC[C@]23C)C4CC5(C)C 0 SMIT04579 MOL002314|MOL011116 itcm_i_9945 9946 skm 138-59-0 8742 CHEMBL290345 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O C1C(C(C(C=C1C(=O)O)O)O)O 0 SMIT06887 MOL005074 itcm_i_9946 9947 campneoside_qt CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT08248 MOL006675 itcm_i_9947 9948 (+) -gallo-catechol 1617-55-6 65084 CHEMBL125743 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT18430 TCMID_I_23749 itcm_i_9948 9949 (-)-taxifolin 111003-33-9 712316 CHEMBL209462 C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 2 SMIT04105 MOL001736 itcm_i_9949 9950 tre 99-20-7 7427 CHEMBL1236395 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT03101 MOL000526 itcm_i_9950 9951 daechuine s10 COC1=CC=C2O[C@@H](CCN3C([C@@H](CC4=CC=C(O)C=C4)N(C)C)=C)[C@@H]3C(N[C@H]([C@@H](CC)C)C(N/C=C\C1=C2)=O)=O 2 SMIT13686 MOL012977 itcm_i_9951 9952 (2r,3s)-(+)-3',5-dihydroxy-4',7-dimethoxydihydroflavonol 5316762 COC1=C(C=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O 2 SMIT18997 TCMID_I_25909 itcm_i_9952 9953 pentadecanol 31389-11-4 12397 CHEMBL26561 CCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCO 0 SMIT06766 TCMID_I_25021 MOL004929 itcm_i_9953 9954 kansenonol 21629617 CHEMBL469076 C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16161 cf_2511 TCMID_I_12127 itcm_i_9954 9955 heptyl phthalate 3648-21-3 19284 CHEMBL2140472 CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC 1 SMIT07333 MOL005603 itcm_i_9955 9956 schisanlactone b C/C6=C/C[C@H]([C@@H](C)[C@H]4CC[C@@]5(C)C2CC[C@H]1C(C)(C)OC(=O)/C=C\[C@@]13C[C@@]23CC[C@]45C)OC6=O 0 SMIT10383 cf_5443 TCMID_I_19465 MOL009223 itcm_i_9956 9957 methyl ganoderate k 110414-79-4 COC(=O)C(C)CC(=O)CC(C)C1CC(O)C2(C)/C4=C(C(=O)CC12C)/C3(C)CCC(=O)C(C)(C)C3CC4=O 0 SMIT12225 MOL011302 itcm_i_9957 9958 palmidin c 17177-86-5 5320386 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O 4 SMIT04532 TCMID_I_16547 MOL002253 itcm_i_9958 9959 glabrol 59870-65-4 11596309 CHEMBL462721 CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C 2 SMIT06693 TCMID_I_8498 MOL004844 itcm_i_9959 9960 phyllanemblinin f 101151869 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C(CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O)O 2 SMIT08373 TCMID_I_17199 MOL006811 itcm_i_9960 9961 syringaldehyde 134-96-3 8655 CHEMBL225303 COC1=CC(=CC(=C1O)OC)C=O COC1=CC(=CC(=C1O)OC)C=O 1 SMIT05300 TCMID_I_20538 MOL003177 itcm_i_9961 9962 atractyloside d 71448954 C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC12CCC(CC1C(=C)CC(C2)OC3C(C(C(C(O3)CO)O)O)O)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT14421 TCMID_I_1977 itcm_i_9962 9963 1-tetrahydropal-matrine 84-38-8 72301 CHEMBL487182 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC 2 SMIT01728 TCMID_I_23384 itcm_i_9963 9964 mesityloxid 141-79-7 8858 CHEMBL3185916 CC(=CC(=O)C)C CC(=CC(=O)C)C 0 SMIT11960 MOL011001 itcm_i_9964 9965 norcantharidin 1294030 93004 CHEMBL8327 C1CC2C3C(C1O2)C(=O)OC3=O C1CC2C3C(C1O2)C(=O)OC3=O 0 SMIT04210 MOL001857 itcm_i_9965 9966 3-hydroxy-1,2-dimethoxyanthracenequinone 57509304 COC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT10641 MOL009521 itcm_i_9966 9967 eicosenoic acid 5561-99-9 5282768 CCCCCCCC/C=C\CCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT10440 MOL009285 itcm_i_9967 9968 alizarin-1-methyl ether 1559743 80309 CHEMBL446748 COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O 2 SMIT10655 MOL009536 itcm_i_9968 9969 3-hydroxy-2-picoline 1121-25-1 70719 CHEMBL134348 CC1=C(C=CC=N1)O CC1=C(C=CC=N1)O 1 SMIT02986 MOL000372 itcm_i_9969 9970 batatasin iii 56684-87-8 10466989 CHEMBL450788 COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O 2 SMIT14441 TCMID_I_2165 itcm_i_9970 9971 quercetagetin-3,4'-dimethyl ether 59171-34-5 COc3ccc(c2oc1cc(O)c(O)c(O)c1c(=O)c2OC)cc3O 3 SMIT08860 TCMID_I_18293 MOL007421 itcm_i_9971 9972 (r)-1-(3,4-dimethoxyphenyl)ethane-1,2-diol 326491-79-6 11183213 COC1=C(C=C(C=C1)[C@H](CO)O)OC COC1=C(C=C(C=C1)C(CO)O)OC 1 SMIT12263 MOL011344 itcm_i_9972 9973 2,5-ditert-butylphenol 5875-45-6 79983 CHEMBL1795399 CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O 1 SMIT08796 MOL007339 itcm_i_9973 9974 (1s,4s)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1h-azulene 88-84-6 6949 CC1CCC(=C(C)C)CC2=C1CCC2C CC1CCC(=C(C)C)CC2=C1CCC2C 0 SMIT05471 MOL003393 itcm_i_9974 9975 9-o-isobutyryl derivative CO[C@](C)(COC(=O)C(C)C)c1ccc(C)cc1O 1 SMIT03149 TCMID_I_26973 MOL000591 itcm_i_9975 9976 m-hba 36320 7420 CHEMBL65369 C1=CC(=CC(=C1)O)C(=O)O C1=CC(=CC(=C1)O)C(=O)O 1 SMIT12786 MOL011957 itcm_i_9976 9977 5,7-dihydroxy-8-methoxy-2-(2-methoxyphenyl)chromone 95480-81-2 13889021 CHEMBL549356 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC 3 SMIT13030 MOL012247 itcm_i_9977 9978 taraxerone 514-07-8 92785 CHEMBL519077 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C 0 cf_3536 TCMID_I_20696 itcm_i_9978 9979 gamma-camphorene 5315649 CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C 0 SMIT05447 TCMID_I_30723 MOL003364 itcm_i_9979 9980 isohomoarbutin 25162-30-5 5318573 CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT03130 TCMID_I_11453 MOL000564 itcm_i_9980 9981 melafolone 129724-42-1 5319329 CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC 2 SMIT10230 TCMID_I_13646 MOL009044 itcm_i_9981 9982 phyllanemblinin a 11135859 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)O)O 4 SMIT08368 TCMID_I_17194 MOL006806 itcm_i_9982 9983 3Β-formylglabrolide CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]5O[C@@H](O[C@@H]4CC[C@]1(C)/C(=C\C[C@@H]2C1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]23)C4)[C@H](O)[C@@H](O)[C@@H]5O 0 SMIT06802 MOL004975 itcm_i_9983 9984 3-allylbenzothiazoliumbromide 16407-55-9 177743 C=CC[N+]1=CSC2=CC=CC=C21.[Br-] C=CC[N+]1=CSC2=CC=CC=C21.[Br-] 2 SMIT11348 MOL010289 itcm_i_9984 9985 poricoicacid g 5471966 CHEMBL138450 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C 0 SMIT17295 TCMID_I_17713 itcm_i_9985 9986 5-methoxy-3-(2-phenyl-e-e-ethenyl)-2,4-bis(4-hydroxybenzyl)phenol 152383-83-0 5319481 COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)/C=C/C3=CC=CC=C3)CC4=CC=C(C=C4)O 4 SMIT19344 TCMID_I_31571 itcm_i_9986 9988 4-[(e)-2-(2,4-dihydroxyphenyl)vinyl]resorcinol 9881314 C1=CC(=C(C=C1O)O)/C=C/C2=C(C=C(C=C2)O)O 2 SMIT13471 MOL012739 itcm_i_9988 9989 1,4-dihydroxy-2-methoxybenzene TCMID_I_40634 itcm_i_9989 9990 (2ar,2'r,4r,5'r,6as,6bs,8as,8br,9s,11as,12ar,12br)-4-hydroxy-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-8(2h)-one CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09853 MOL008591 itcm_i_9990 9991 1,4,6-trimethyl-1,2-dihydro-naphthalene 55682-80-9 41515 CC1CC=C(C2=C1C=CC(=C2)C)C CC1CC=C(C2=C1C=CC(=C2)C)C 1 SMIT12722 MOL011879 itcm_i_9991 9992 shanzhiside_qt C=C5CC[C@]4(C)[C@H]3C/C=C\2[C@H]1[C@@H](C)[C@H](C)CC[C@@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4C5(C)C 0 SMIT06457 MOL004560 itcm_i_9992 9993 picroside iii 770721-33-0 24121289 CHEMBL2332349 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT04993 TCMID_I_17332 MOL002811 itcm_i_9993 9994 abscisicacid 5375199 CHEMBL379808 CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C 0 SMIT14110 TCMID_I_36 itcm_i_9994 9995 sarcovaging a CC(=O)C[C@@H]1CCCCN1 0 SMIT07347 TCMID_I_25335 MOL005618 itcm_i_9995 9996 ethylisobutyrate 97-62-1 7342 CHEMBL295870 CCOC(=O)C(C)C CCOC(=O)C(C)C 0 SMIT09944 MOL008707 itcm_i_9996 9997 (e,e)-3,5-di-o-caffeoylquinic acid 89919-62-0 6474310 CHEMBL249447 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O 2 SMIT10460 MOL009312 itcm_i_9997 9998 cimicifugoside_qt 66176-93-0 441913 C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12868 MOL012055 itcm_i_9998 9999 cynaroside itcm_i_9999 10000 psoralen TCMID_I_18072 MOL001950 itcm_i_10000 10002 1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxypheny)-1,6-heptadiene-3,5-dione [H][C@@]34C/C=C/1[C@]([H])(CC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@@H](CC)C(C)C)[C@@]3(C)CC[C@H](O)C4 0 SMIT06239 MOL004295 itcm_i_10002 10003 uliginosin b 10-00-4 5315118 CHEMBL464142 CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O 1 SMIT09219 TCMID_I_22175 MOL007862 itcm_i_10003 10004 pseudoionone 141-10-6 1757003 CHEMBL4469540 CC(=CCC/C(=C/C=C/C(=O)C)/C)C CC(=CCCC(=CC=CC(=O)C)C)C 0 SMIT04625 MOL002370 itcm_i_10004 10005 lysimachigenoside e C/C=C(C)\C(=O)OCC[C@]1%11[C@H](O)CC(C)(C)CC1/C9=C/CC8[C@]7(C)CC[C@@H](O[C@@H]5OC[C@@H](O[C@@H]4O[C@H](CO[C@H]3OC(COC(C)=O)[C@H](O[C@H]2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5O[C@@H]6OC(CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C7CCC8%10C(C)C9%10C[C@H]%11OC(C)=O 0 SMIT12734 MOL011892 itcm_i_10005 10006 rel-2r-methyl-5s-acetoxy-4r-furanogermacr-1(10)z-en-6-one 101149318 C[C@H]1C[C@@H](/C=C(\CC2=C(C(=CO2)C)C(=O)[C@@H]1OC(=O)C)/C)OC 1 SMIT16528 TCMID_I_14108 itcm_i_10006 10007 meta-aminophenol 591-27-5 11568 CHEMBL269755 C1=CC(=CC(=C1)O)N C1=CC(=CC(=C1)O)N 1 SMIT18907 TCMID_I_25586 itcm_i_10007 10008 kanzonols l C=C2[C@H]1CC[C@H](C1)[C@@H]2CC/C=C(C)/C 0 SMIT06668 MOL004818 itcm_i_10008 10009 13-methyl pentadecanoicacid 12113497 CC[C@H](C)CCCCCCCCCCCC(=O)O 0 SMIT16690 TCMID_I_14648 itcm_i_10009 10010 1,11(z)-tridecadien-3,5,7,9-tetrayne 5352703 C/C=C\C#CC#CC#CC#CC=C CC=CC#CC#CC#CC#CC=C 0 SMIT04955 MOL002767 itcm_i_10010 10011 magnoloside d 1418309-03-1 131676053 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O)O 2 cf_7186 itcm_i_10011 10013 spirostan-3-ol, (3alpha,5alpha,25s)- 75172-34-8 156577 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT08811 MOL007362 itcm_i_10013 10014 oct 31372-91-5 356 CHEMBL134886 CCCCCCCC CCCCCCCC 0 SMIT04438 MOL002137 itcm_i_10014 10015 (?-olivil-4''-o-Β-d-glucopyranoside 102420645 COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 SMIT16996 TCMID_I_16080 itcm_i_10015 10016 2,4-dihydroxy acetophenone 89-84-9 6990 CHEMBL243374 CC(=O)C1=C(C=C(C=C1)O)O CC(=O)C1=C(C=C(C=C1)O)O 1 SMIT02375 TCMID_I_24993 itcm_i_10016 10017 (e)-hept-4-en-2-one 24332-22-7 5363123 CC/C=C/CC(=O)C CCC=CCC(=O)C 0 SMIT09493 MOL008174 itcm_i_10017 10019 rubescensin c C=C1[C@@H](O)[C@]24[C@H](O)[C@@H]1C[C@H](O)[C@H]2C35CCCC(C)(C)[C@H]3[C@H](O)[C@@]4(O)OC5 0 cf_2086 TCMID_I_18960 itcm_i_10019 10020 Δ7,22,25-triene-3-ol CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11377 MOL010318 itcm_i_10020 10021 bnl 92-51-3 7094 CHEMBL1231413 C1CCC(CC1)C2CCCCC2 C1CCC(CC1)C2CCCCC2 0 SMIT05192 MOL003056 itcm_i_10021 10022 yadanzioside n_qt 101560-00-3 6442538 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1C=C(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09430 MOL008102 itcm_i_10022 10023 6,10,14-trimethyl-2-pentadecene C[C@@H](CCC[C@H](CC/C=C\C)C)CCCC(C)C 0 SMIT13565 MOL012837 itcm_i_10023 10024 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-4-keto-7-methoxy-chromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-7-methoxy-chromone 13871759 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)O 6 SMIT08981 MOL007571 itcm_i_10024 10025 8Β-ethoxy atractylenolide iii SMIT15321 TCMID_I_7395 itcm_i_10025 10026 angelitriol 156009-78-8 10017318 CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O 2 SMIT14300 TCMID_I_1196 itcm_i_10026 10027 (1r)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline 1934-93-6 259676 CHEMBL452500 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC 2 SMIT10333 MOL009167 itcm_i_10027 10028 (z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one CCCCCCCC[C@@H](O)C(O)/C=C\[C@@H](O)CCCCC(=O)O 0 SMIT06794 MOL004964 itcm_i_10028 10029 propyl cinnamate 7778-83-8 5270647 CHEMBL1911048 CCCOC(=O)/C=C/C1=CC=CC=C1 CCCOC(=O)C=CC1=CC=CC=C1 1 SMIT05795 MOL003774 itcm_i_10029 10030 o-acetylcolumbianetin 23180-65-6 161409 CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT05654 MOL003608 itcm_i_10030 10032 3-dehydroshikimate 2922-42-1 439774 C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O C1C(C(C(=O)C=C1C(=O)O)O)O 0 SMIT10306 MOL009132 itcm_i_10032 10033 beta-glucan 9051-97-2 71312131 C1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](CO[C@@H]([C@H]3O)CO)O)CO)O)CO)O C1C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(COC(C3O)CO)O)CO)O)CO)O 0 SMIT02912 MOL000278 itcm_i_10033 10034 przewalskin 119400-87-2 14139388 CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C 1 SMIT08620 TCMID_I_17994 MOL007126 itcm_i_10034 10035 turgeniifolin a 52325847 C/C=C(/C)\C(=O)O[C@@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 SMIT18111 TCMID_I_22103 itcm_i_10035 10036 (e)-3-[4-hydroxy-3-[(e)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid 85819-52-9 6439717 CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(\C)/CO)O)C CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)CO)O)C 1 SMIT09382 MOL008048 itcm_i_10036 10037 genistin TCMID_I_23204 MOL000480 itcm_i_10037 10038 phorbol-12-acetate-13-laurate 500522 CHEMBL2375783 CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO 0 SMIT17192 TCMID_I_17168 itcm_i_10038 10039 2,2'bioxazolidine-3,3'-diethanol C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT08652 MOL007167 itcm_i_10039 10040 echinoynethiophene CC#C/C1=C/C=C(C#CC#C[C@H](O)CO)\C1 0 SMIT13569 MOL012841 itcm_i_10040 10041 cis-5-octen-1-ol 64275-73-6 5352837 CHEMBL3184730 CC/C=C\CCCCO CCC=CCCCCO 0 SMIT04273 MOL001936 itcm_i_10041 10042 vanay 102-76-1 5541 CHEMBL1489254 CC(=O)OCC(COC(=O)C)OC(=O)C CC(=O)OCC(COC(=O)C)OC(=O)C 0 SMIT06059 MOL004080 itcm_i_10042 10043 10-nonadecanol 16840-84-9 85611 CCCCCCCCCC(CCCCCCCCC)O CCCCCCCCCC(CCCCCCCCC)O 0 SMIT05515 TCMID_I_35454 MOL003451 itcm_i_10043 10044 elatine 26000-16-8 441730 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C 1 SMIT04675 TCMID_I_6733 MOL002439 itcm_i_10044 10045 menisdaurin_qt 67765-58-6 6440400 C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1C(C=CC(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT12291 MOL011372 itcm_i_10045 10046 (s)-reticuline 485-19-8 439653 CHEMBL235212 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC 2 SMIT10478 MOL009333 itcm_i_10046 10047 caruilignan c 10685181 CHEMBL508457 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3COC(=O)[C@H]3CO2 COC1=CC(=CC(=C1OC)OC)C2C3COC(=O)C3CO2 1 SMIT14592 TCMID_I_3229 itcm_i_10047 10048 methyl-6-o-galloyl-Β-d-glucopyranoside 5319658 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O 1 SMIT16625 TCMID_I_14448 itcm_i_10048 10049 9,19-cyclolanost-24-en-3-ol 1259-10-5 129660864 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]5[C@]3(C4)CCC(C5(C)C)O)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 0 SMIT13035 MOL012252 itcm_i_10049 10050 9h-xanthene-2-carboxylic acid 40274-68-8 12439784 C1C2=CC=CC=C2OC3=C1C=C(C=C3)C(=O)O C1C2=CC=CC=C2OC3=C1C=C(C=C3)C(=O)O 2 SMIT10115 MOL008904 itcm_i_10050 10051 curculigoside c 851713-74-1 102004677 COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT14832 TCMID_I_4386 itcm_i_10051 10052 (e)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-4-yl]acrylic acid 10403222 CHEMBL465836 C1=CC(=C(C=C1C2=CC3=C(C=CC(=C3O2)O)/C=C/C(=O)O)O)O 3 SMIT08560 MOL007048 itcm_i_10052 10053 glycyrin 66056-18-6 480787 CHEMBL132535 CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C 3 SMIT06726 TCMID_I_8837 MOL004879 itcm_i_10053 10054 Δ-carotene 5281230 CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C 0 SMIT14588 TCMID_I_3211 itcm_i_10054 10055 sanguiinh6 16130897 CHEMBL508647 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@@H]([C@H]9[C@H]7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT17561 TCMID_I_19263 itcm_i_10055 10056 nuezhengalaside 11968803 CCCC\1C(=COC(/C1=C/C)O[C@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)OC 0 SMIT06966 cf_4378 TCMID_I_15856 MOL005167 itcm_i_10056 10057 3,6-digalloylglucose O(C(=O)C1=CC(=C(C(=C1)O)O)O)[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O SMIT02471 TCMID_I_24758 MOL005489 itcm_i_10057 10058 rubrofusarin-6-beta-gentiobioside 503733 CHEMBL3634699 CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 SMIT00999 TCMID_I_25356 MOL006465 itcm_i_10058 10059 piperlactam s 622222 CHEMBL497039 COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O 3 SMIT17250 TCMID_I_17446 MOL000330 itcm_i_10059 10060 2,3-isopropylidene isocyasterone CC1OC(=O)C(C)C1CC(O)[C@@](C)(O)C5CCC6(O)C/C4=C/C(=O)C3C[C@H]2OC(C)(C)O[C@H]2CC3(C)C4CCC56C 0 SMIT13046 MOL012273 itcm_i_10060 10061 methyl (z)-icos-11-enoate 179215 5463047 CCCCCCCC/C=C\CCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCC(=O)OC 0 SMIT05904 MOL003902 itcm_i_10061 10062 propanetriol-Α-l-arabinofuranosyl (1?)-Β-d-glucopyranoside SMIT17321 TCMID_I_17901 itcm_i_10062 10063 uric acid 69-93-2 1175 CHEMBL792 C12=C(NC(=O)N1)NC(=O)NC2=O C12=C(NC(=O)N1)NC(=O)NC2=O 2 SMIT13751 TCMID_I_32176 MOL013047 itcm_i_10063 10064 platycodin d2 66663-90-9 53317652 CHEMBL1641862 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07729 TCMID_I_17519 MOL006050 itcm_i_10064 10065 cynanoside,q1 CO[C@@H]5C[C@H](O[C@H]4C/C3=C/CC2C(=O)C(O)(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)O[C@H](C)[C@H]5O[C@H]8C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]6OC(CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](C)O7)[C@@H](C)O8 1 SMIT08445 TCMID_I_29578 MOL006905 itcm_i_10065 10066 quinizarin 81-64-1 6688 CHEMBL17594 C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O 2 SMIT08097 MOL006489 itcm_i_10066 10067 esculentoside c_qt C=CC/C1=C/[C@]4(OC)/C(=C\C1=O)O[C@H](c3ccc2OCOc2c3)[C@H]4C 1 SMIT05828 MOL003811 itcm_i_10067 10068 10z-heptadecenoic acid 29743-97-3 5312435 CCCCCC/C=C\CCCCCCCCC(=O)O CCCCCCC=CCCCCCCCCC(=O)O 0 SMIT11534 MOL010488 itcm_i_10068 10069 man 530-26-7 18950 CHEMBL469448 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT03332 MOL000813 itcm_i_10069 10070 Α-cyperone 10632629 CHEMBL2268864 CC1=C2C[C@@H](CC[C@@]2(CCC1=O)C)C(=C)C 0 SMIT14877 TCMID_I_4579 itcm_i_10070 10071 octahydro-4,4,8,8-tetramethyl-4a,7-methano-4ah-naphth[1,8a-b]oxirene 67999-56-8 107035 CC1(CCC2C3(C14CCC(C4)C3(C)C)O2)C CC1(CCC2C3(C14CCC(C4)C3(C)C)O2)C 0 SMIT10773 MOL009682 itcm_i_10071 10073 2alpha-(alpha-methylbutyrul)-oxy-5alpha,7belta,9alpha,10belta-tetraacetoxy-4(20),11-taxadiene SMIT18889 TCMID_I_25520 itcm_i_10073 10074 acoradiene 24048-44-0 90351 C[C@@H]1CC[C@H]([C@]12CCC(=CC2)C)C(=C)C CC1CCC(C12CCC(=CC2)C)C(=C)C 0 SMIT05636 TCMID_I_29212 MOL003587 itcm_i_10074 10075 gibberellin a20 19143-87-4 5280481 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O CC12CCCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O 0 SMIT07031 TCMID_I_8376 MOL005246 itcm_i_10075 10076 4-tridecanol 26215-92-9 98972 CHEMBL1922859 CCCCCCCCCC(CCC)O CCCCCCCCCC(CCC)O 0 SMIT11678 MOL010669 itcm_i_10076 10077 safranal 116-26-7 61041 CHEMBL3183495 CC1=C(C(CC=C1)(C)C)C=O CC1=C(C(CC=C1)(C)C)C=O 0 SMIT03259 TCMID_I_19105 MOL000720 itcm_i_10077 10078 (2s)-2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propionic acid 5325616 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@H](C)C(=O)O 0 SMIT08879 MOL007441 itcm_i_10078 10079 desaspidinol-a 7507-89-3 24135 CHEMBL490514 CC(=O)C1=C(C=C(C=C1O)OC)O CC(=O)C1=C(C=C(C=C1O)OC)O 1 SMIT05161 MOL003017 itcm_i_10079 10080 primulanin 113558-16-0 44419565 CHEMBL218412 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)O)C)CCC78C3(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C 0 SMIT11929 TCMID_I_26126 MOL010968 itcm_i_10080 10081 l-isoleucine itcm_i_10081 10082 lirioferine COc3cc2C[C@H]4c1c(cc(OC)c(OC)c1c2cc3O)CCN4C 2 SMIT16322 cf_5793 TCMID_I_12912 itcm_i_10082 10083 9-butyldocosane 55282-14-9 291309 CCCCCCCCCCCCCC(CCCC)CCCCCCCC CCCCCCCCCCCCCC(CCCC)CCCCCCCC 0 SMIT14022 MOL013365 itcm_i_10083 10084 Α-panasinsene 578929 CC1=CCCC2(C13CC(C3CC2)(C)C)C 0 SMIT17094 TCMID_I_16580 itcm_i_10084 10085 protostrychnine 71610-48-5 124079393 C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O C1CN2CC(=CCO)C3CC2C14C5C3C(CC(=O)N5C6=CC=CC=C46)O 1 cf_4048 TCMID_I_17980 itcm_i_10085 10086 siamenoide i_qt 126105-12-2 71307460 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C 0 SMIT11223 MOL010153 itcm_i_10086 10087 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione 82304-66-3 545303 CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C 0 SMIT11544 MOL010501 itcm_i_10087 10088 (25r,s)-5alpha-spirostane-2alpha,3beta-diol 3-o-[o-beta-d-glucopyranosyl-(1-2)-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside] 101993924 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1 0 SMIT18816 TCMID_I_25262 MOL004486 itcm_i_10088 10089 (24s)-29-norcycloartane-3,beta,24,25-triol CC(CC[C@H](O)C(C)(C)O)[C@H]3CCC4(C)[C@@H]2CCC1C(C)C(O)CCC1(C)C2(C)CCC34C 0 SMIT12657 TCMID_I_29851 MOL011805 itcm_i_10089 10090 [(1s,2r,4s,4ar,5r,8ar)-4-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (e)-2-methylbut-2-enoate 124961-67-7 14447803 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4 CC=C(C)C(=O)OCC12C(CCCC13CO3)C(C(CC2O)C)(C)CCC4=CC(=O)OC4 0 SMIT09144 MOL007768 itcm_i_10090 10091 pyrogallic tannins SMIT01889 TCMID_I_23780 itcm_i_10091 10092 hypolide 74285-86-2 173273 CHEMBL3039217 CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O 1 SMIT15929 TCMID_I_10898 itcm_i_10092 10093 lobetyolin_qt 136085-37-5 53486204 C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT13000 MOL012211 itcm_i_10093 10094 suffruticoside a_qt1 Oc2ccc1[nH]c(O)cc1c2 2 SMIT07156 MOL005385 itcm_i_10094 10095 kansuinin h 101353185 C[C@H]1[C@@H]2[C@]3(C[C@@]([C@@H]([C@@H]3[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@H](C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C CC1C2C3(CC(C(C3C(C(=C)C(C(C(C(C(C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C 1 SMIT16172 cf_2519 TCMID_I_12140 itcm_i_10095 10096 mogroside Ⅱa1_qt COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11203 MOL010133 itcm_i_10096 10097 buoh 71-36-3 263 CHEMBL14245 CCCCO CCCCO 0 SMIT05092 MOL002943 itcm_i_10097 10098 Α-guriunene 21595259 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@@H]13)C 0 SMIT15696 TCMID_I_9087 itcm_i_10098 10099 1Α,3,2',4'-tetrahydroxy-2'-o-Β-d-glucopyra-nosylchalcone 11619726 CCC1C(OC(=O)C1=C)CC(C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C/C=C/4\CC(C(C(C4=C)O)C)O)C 0 SMIT17906 TCMID_I_21102 itcm_i_10099 10100 (6s)-6-pentyl-5,6-dihydropyran-2-one 54814-64-1 39914 CHEMBL1991946 CCCCCC1CC=CC(=O)O1 CCCCCC1CC=CC(=O)O1 0 SMIT06555 MOL004681 itcm_i_10100 10101 adenoside SMIT02308 TCMID_I_24832 itcm_i_10101 10102 notoginsenoside n 85238297 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT16946 cf_4836 TCMID_I_15823 itcm_i_10102 10103 cubebininolide 117407-00-8 9981005 COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC 2 SMIT13876 MOL013189 itcm_i_10103 10104 4-methylpentyl isothiocyanate 17608-07-0 519452 CC(C)CCCN=C=S CC(C)CCCN=C=S 0 SMIT04109 MOL001740 itcm_i_10104 10105 macrostemonoside v SMIT02486 TCMID_I_24198 itcm_i_10105 10106 gamma-terpineol 586-81-2 11467 CC(=C1CCC(CC1)(C)O)C CC(=C1CCC(CC1)(C)O)C 0 SMIT08859 MOL007420 itcm_i_10106 10107 citronellml SMIT18632 TCMID_I_24498 itcm_i_10107 10109 d-borneolhumulene SMIT18758 TCMID_I_25046 itcm_i_10109 10110 cyclo-(leu-tyr) TCMID_I_4508 MOL006956 itcm_i_10110 10111 SMIT00668 itcm_i_10111 10112 2,3,4-trihydroxybenzoate 610-02-6 11874 CHEMBL220779 C1=CC(=C(C(=C1C(=O)O)O)O)O C1=CC(=C(C(=C1C(=O)O)O)O)O 1 SMIT13520 MOL012789 itcm_i_10112 10113 3-beta-hydroxylup-20(29)-en-30-al 10071968 CHEMBL2042333 C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C=O 0 SMIT08721 MOL007250 itcm_i_10113 10114 propyl (2r)-2-hydroxypropanoate 616-09-1 10654258 CCCOC(=O)[C@@H](C)O CCCOC(=O)C(C)O 0 SMIT04261 MOL001913 itcm_i_10114 10115 ginsenoside rb3_qt 68406-26-8 CC/C(C)=C/CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)C3CC[C@]4(C)C5CCC6C(C)(C)C(CC[C@]6(C)C5C[C@H](O)C34)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT08322 MOL006754 itcm_i_10115 10116 (+)-bornyl piperate CC1(C)[C@H]4CC[C@]1(C)[C@@H](OC(=O)/C=C/C=C/c3ccc2OCOc2c3)C4 1 cf_2921 TCMID_I_2563 itcm_i_10116 10117 12-oxomogroside ie1_qt C1[C@@H](C(C2=CC[C@@H]3[C@]([C@@]2(C1)C)(C(=O)C[C@]1([C@]3(CC[C@@H]1[C@@H](CC[C@H](C(C)(C)O)O)C)C)C)C)(C)C)O SMIT11142 MOL010071 itcm_i_10117 10118 2-propionylfuran 3194-15-8 76662 CCC(=O)C1=CC=CO1 CCC(=O)C1=CC=CO1 1 SMIT04459 MOL002162 itcm_i_10118 10119 olitoriside 13289-20-8 94348 C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT07003 TCMID_I_16074 MOL005211 itcm_i_10119 10120 isododecane 7045-71-8 23459 CCCCCCCCCC(C)C CCCCCCCCCC(C)C 0 SMIT12775 MOL011945 itcm_i_10120 10121 5,7-dihydroxy-3-(2-hydroxy-4-methoxy-phenyl)-6-(3-methylbut-2-enyl)chromone 129145-52-4 14604080 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)O)O)C 3 SMIT06712 MOL004865 itcm_i_10121 10122 (5s,6r,7r,8s)-2-(2-phenylethyl)-5,6,7-tri-hy-droxy-5,6,7,8-tetrahydro-8-[2-(2-phenylethyl)chromonyl-6-oxy]chromone (ah13) 14283395 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O 5 SMIT17180 TCMID_I_17105 itcm_i_10122 10123 58092-24-3 58092-24-3 181168 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC 4 SMIT10032 MOL008809 itcm_i_10123 10124 butyl isovalerate 109-19-3 7981 CCCCOC(=O)CC(C)C CCCCOC(=O)CC(C)C 0 SMIT11288 MOL010226 itcm_i_10124 10125 (3s,3'r,4'r,9s,9as)-4'-hydroxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one 885056-81-5 11537361 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@]34[C@@H]([C@H](C(=O)O4)C)O CC1CC(OC1=O)C2CCC3N2CCCCC34C(C(C(=O)O4)C)O 0 SMIT10570 MOL009441 itcm_i_10125 10126 ergotamine TCMID_I_7251 itcm_i_10126 10127 gypenoside xxxix 90129-58-1 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11059 TCMID_I_9147 MOL009980 itcm_i_10127 10128 (2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 3413-66-9 12800099 C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O 2 SMIT10196 MOL009000 itcm_i_10128 10129 kansuinin c 11028961 C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C 2 SMIT16167 cf_2514 TCMID_I_12135 itcm_i_10129 10130 adoxosidic acid 84375-46-2 13892717 C1C[C@H]2[C@@H]([C@H]1CO)[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1CC2C(C1CO)C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT05426 MOL003339 itcm_i_10130 10131 55038-30-7 55038-30-7 6442405 CHEMBL404184 CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT05028 MOL002857 itcm_i_10131 10132 methyl (4s,5e,6s)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate 35897-92-8 14136859 CHEMBL1086877 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O 1 SMIT06980 MOL005184 itcm_i_10132 10133 hyacinthin 122-78-1 998 CHEMBL1233464 C1=CC=C(C=C1)CC=O C1=CC=C(C=C1)CC=O 1 SMIT03255 TCMID_I_9695 MOL000714 itcm_i_10133 10134 cis-osthenone COc2ccc1ccc(=O)oc1c2/C=C\C(C)=O 2 cf_3461 TCMID_I_16248 itcm_i_10134 10135 alpha-guttiferin C1(=C(C2=C(C(=C(C(=C2OC1=O)C(=O)C1=CCC[C@@H](/C/1=C(\O)/CC)C)O)CC=C(C)C)O)C)C SMIT18911 TCMID_I_25613 MOL005392 itcm_i_10135 10136 cubebinone 91724200 COC1=CC(=CC2=C1OCO2)C[C@@H]3[C@H](COC3=O)CC4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC2=C1OCO2)CC3C(COC3=O)CC4=CC(=C(C(=C4)OC)OC)OC 2 SMIT13877 MOL013190 itcm_i_10136 10137 filicic acids SMIT01831 TCMID_I_23619 itcm_i_10137 10138 (3s,3as,8r,8ar)-3,8-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4,7,8a-hexahydroazulen-6-one C=C4/C=C\3CC[C@@H]1[C@H](CC[C@@]2(C)[C@@H]1C[C@H](O)[C@@H]2[C@@](C)(O)CCCC(C)C)[C@@]3(C)CC4 0 SMIT06226 MOL004280 itcm_i_10138 10139 flavaxin 83-88-5 493570 CHEMBL1534 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O 1 SMIT03009 MOL000400 itcm_i_10139 10140 trans-1-(4?hydroxy-3?methoxyphenyl)-7-phenylheqt-1-en-3one SMIT18334 TCMID_I_23329 itcm_i_10140 10141 16-hydroperoxymansumbin-13(17)-en-3Β-ol C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]4(C)[C@@H]2CC[C@@H]3/C=C(OO)\C[C@]34C 0 SMIT03528 MOL001049 itcm_i_10141 10142 mukurozioside i_qt 103001-34-9 [H][C@@]6(O[C@H]4C(C)[C@@H](CO)O[C@@H](OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H]2O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]4O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O 0 SMIT11403 MOL010347 itcm_i_10142 10143 butyric acid 2-tridecyl ester 55193-07-2 551260 CCCCCCCCCCCC(C)OC(=O)CCC CCCCCCCCCCCC(C)OC(=O)CCC 0 SMIT05540 MOL003477 itcm_i_10143 10144 ledenoxide CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)CO 0 SMIT06229 MOL004283 itcm_i_10144 10145 2-(1-oxopentyl)-benzoicacid methyl ester 11085323 CCCCC(=O)C1=CC=CC=C1C(=O)OC 1 SMIT17052 TCMID_I_16393 itcm_i_10145 10146 81827-74-9 81827-74-9 133766 CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O 1 SMIT05307 MOL003184 itcm_i_10146 10147 n-coumaroyltyramine 36417-86-4 5372945 CHEMBL64286 C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O 2 SMIT02955 TCMID_I_23263 MOL000332 itcm_i_10147 10148 2-ethyl-hexanol 104-76-7 7720 CHEMBL31637 CCCCC(CC)CO CCCCC(CC)CO 0 SMIT19588 TCMID_I_24099 itcm_i_10148 10149 3Β-[(o-Β-d-ribopyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid SMIT17478 TCMID_I_18820 itcm_i_10149 10150 deltoin 19662-71-6 906525 CHEMBL1443379 C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 SMIT04644 TCMID_I_5038 MOL002392 itcm_i_10150 10151 ergone TCMID_I_40220 itcm_i_10151 10152 (2r)-flavanone 27439-12-9 689010 C1[C@@H](OC2=CC=CC=C2C1=O)C3=CC=CC=C3 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 2 SMIT08190 MOL006595 itcm_i_10152 10153 glucides SMIT18481 TCMID_I_23964 itcm_i_10153 10154 delbrusine 5316483 CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7OC)OC)OCO5)OC)OC)COC 0 SMIT04674 cf_2304 TCMID_I_5000 MOL002438 itcm_i_10154 10155 isoastragaloside ii 86764-11-6 60148655 CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O CC(=O)OC1C(COC(C1O)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O 0 SMIT15982 cf_3143 TCMID_I_11240 itcm_i_10155 10156 citralva 5146-66-7 1551246 CC(=CCC/C(=C/C#N)/C)C CC(=CCCC(=CC#N)C)C 0 SMIT07850 MOL006193 itcm_i_10156 10157 diosbulbinoside d_qt 66756-59-0 181843 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6 CC12CC(OC(=O)C1CC(=C3C2CC4CC3C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C6=COC=C6 1 SMIT10880 MOL009796 itcm_i_10157 10158 meliacarpinin c 168003-82-5 102586010 C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7C[C@H]6[C@]8(C=C(O[C@@H]8O7)C(C)C)O)O)C)C)(C(=O)OC)OC)OC(=O)C CC=C(C)C(=O)OC1CC(C23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=C(OC8O7)C(C)C)O)O)C)C)(C(=O)OC)OC)OC(=O)C 0 SMIT11650 MOL010635 itcm_i_10158 10159 5-(3,4-dihydroxybutyn-1)-bithiophene OC[C@@H](O)C#Cc2csc(c1cccs1)c2 2 SMIT13553 MOL012825 itcm_i_10159 10160 Α-patchoulene 560-32-7 CC1CCC23[C@H]1CC(C2(C)C)CC=C3C 0 SMIT07579 MOL005885|MOL007935 itcm_i_10160 10161 3-hydroxy-2-tetradecane-stearic acid COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10642 MOL009522 itcm_i_10161 10162 6''-o-vanilloyliridin 11115062 COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O 4 SMIT18156 TCMID_I_22328 itcm_i_10162 10163 dahuribirin f 11050454 CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)OC(C)(C)C(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)O CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)OC(C)(C)C(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)O 6 SMIT14885 cf_627 TCMID_I_4601 itcm_i_10163 10164 2,4-octadienal 30361-28-5 5283329 CCC/C=C/C=C/C=O CCCC=CC=CC=O 0 SMIT11639 MOL010621 itcm_i_10164 10165 2-hydroxy-1,2,3-propane tricarboxylic acid-2-ethyl ester 21154104 CHEMBL442882 CCOC(=O)C(CC(=O)O)(CC(=O)O)O 0 SMIT09776 MOL008493 itcm_i_10165 10166 3-allyl-2-methoxyphenol 1941/12/4 596373 COC1=C(C=CC=C1O)CC=C COC1=C(C=CC=C1O)CC=C 1 SMIT07866 MOL006211 itcm_i_10166 10167 kaempferol-3-o-glucuronide 22688-78-4 5318759 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O 3 SMIT09337 MOL007998 itcm_i_10167 10168 6e-octenoic acid 5282721 C/C=C/CCCCC(=O)O CC=CCCCCC(=O)O 0 SMIT13318 MOL012574 itcm_i_10168 10169 phlobaphene 1548955 CHEMBL167779 CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3 3 SMIT02401 TCMID_I_25066 itcm_i_10169 10170 mucic acid 1,4-lactone 3-0-gallate O=C(O)[C@@H](O)C1OC(=O)[C@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2 1 SMIT08358 MOL006795 itcm_i_10170 10171 np02140176-41-kna SMIT16953 TCMID_I_15844 itcm_i_10171 10172 20(r)-ginsenoside-rh1 80952-71-2 21599923 CHEMBL3594353 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C 0 SMIT12348 TCMID_I_31040 MOL011451 itcm_i_10172 10173 (r)-oct-1-en-3-yl o-α-l-arabinopyranosyl-(1->6)-β-d-glucopyranoside C=C[C@@H](CCCCC)O[C@@H]2O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2O 0 cf_4216 itcm_i_10173 10174 9-(beta-d-xylofuranosyl)guanine delta-5'-monophosphate 47349-49-5 135612767 CHEMBL2364560 C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N 2 SMIT13546 MOL012818 itcm_i_10174 10175 msm 75-18-3 1068 CHEMBL15580 CSC CSC 0 SMIT09936 MOL008699 itcm_i_10175 10176 d-phenylalanine 673-06-3 71567 CHEMBL379630 C1=CC=C(C=C1)C[C@H](C(=O)O)N C1=CC=C(C=C1)CC(C(=O)O)N 1 SMIT04897 MOL002704 itcm_i_10176 10177 ethyl geranate 32659-21-5 5317247 CCOC(=O)/C=C(\C)/CCC=C(C)C CCOC(=O)C=C(C)CCC=C(C)C 0 SMIT06547 TCMID_I_7441 MOL004665 itcm_i_10177 10178 linolenic acid methyl ester 301-00-8 5319706 CHEMBL1172198 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC CCC=CCC=CCC=CCCCCCCCC(=O)OC 0 SMIT12033 TCMID_I_38354 MOL011081 itcm_i_10178 10179 berniarin SMIT18593 TCMID_I_24351 itcm_i_10179 10180 trans-pinocarveyl acetate 39776-85-7 162395 CC(=O)O[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C CC(=O)OC1CC2CC(C1=C)C2(C)C 0 SMIT08886 MOL007448 itcm_i_10180 10181 3-o-(2' e,4'z-decadienoyl)ingenol SMIT14920 TCMID_I_4825 itcm_i_10181 10182 hiyodorilactone a 38458-58-1 5281471 CHEMBL4168503 C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C 0 SMIT09785 TCMID_I_9569 MOL008503 itcm_i_10182 10183 nonadecane,2,6,10,14,18-pentamethyl, [H][C@@]12C[C@](C)(O)[C@@H](O)C[C@]1([H])[C@H](C)C(=O)O2 0 SMIT07271 MOL005524 itcm_i_10183 10184 l-spd 16562-13-3 6917970 CHEMBL487387 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O 2 SMIT13640 MOL012922 itcm_i_10184 10185 1,3-dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone C[C@](C)(CO)C4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@H](O)[C@](C)(C)C1CC[C@]23C)[C@@H]45 0 SMIT06754 MOL004913 itcm_i_10185 10186 magnesium TCMID_I_23972 itcm_i_10186 10187 [10]-gingerdione 14440539 CCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT15545 cf_2533 TCMID_I_8387 itcm_i_10187 10188 isoviolanthin 40788-84-9 101422758 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O CC1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 SMIT06778 cf_2452 TCMID_I_11769 MOL004947 itcm_i_10188 10189 Β-sitosterol 83-46-5 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT00480 TCMID_I_19967 MOL001986|MOL001987 itcm_i_10189 10190 2'-o-polygalacin d O=C(/C=C/c1ccc(O)cc1)\C4=C(O)\[C@@](O)([C@H]2O[C@H](O)[C@@H](O)C(CO)C2O)\C(/C(O)=C/3N[C@H](O)[C@@H](O)[C@H]3O)=C(O)/C4=O 1 SMIT07678 MOL005997 itcm_i_10190 10191 zinc03860615 14979-39-6 26989 CHEMBL3184526 CCCC(C)C(CC)O CCCC(C)C(CC)O 0 SMIT06497 MOL004607 itcm_i_10191 10192 saikosaponin v 100958093 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)OCC7C(C(C(C(O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT06525 cf_1156 TCMID_I_19149 MOL004639 itcm_i_10192 10193 julibroside j15 C=C[C@](C)(CC/C=C(C)/C(=O)O[C@@H]%13[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(C)/C(=O)O[C@H]%12C[C@]%11(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](OC2O[C@@H](C)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@H](O)C[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)[C@H](O)[C@H]%13O)O[C@@H]%14O[C@H](C)[C@@H](O)[C@H](O)[C@H]%14O 0 cf_2744 TCMID_I_11927 itcm_i_10193 10194 creticoside c_qt C=C(C)/C1=C/C[C@](C)(O)CC1 0 SMIT07986 MOL006345 itcm_i_10194 10195 tetradecahydro-1-methylphenanthrene 609802 CC1CCCC2C1CCC3C2CCCC3 CC1CCCC2C1CCC3C2CCCC3 0 SMIT03986 MOL001597 itcm_i_10195 10196 ganoderic acid g 98665-22-6 73657193 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C 0 SMIT12125 TCMID_I_27713 MOL011194 itcm_i_10196 10197 javanicolide c 713503-90-3 11214625 CHEMBL443898 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C[C@H]([C@H]1O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(CC(C1O)O)C)O)O)C(=O)OC 0 SMIT16112 TCMID_I_11850 itcm_i_10197 10198 cholesta-6,22,24-trien,4,4-dimethyl C/C(C)=C\C=C\[C@@H](C)[C@H]3CC[C@H]4[C@@H]2/C=C\[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT04795 MOL002580 itcm_i_10198 10199 sylvestrene 1461-27-4 12304570 CC1=CCC[C@H](C1)C(=C)C CC1=CCCC(C1)C(=C)C 0 SMIT13657 TCMID_I_20508 MOL012941 itcm_i_10199 10200 12-benzoyoxy daphnetoxin CC5(C)CCC4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@H]4C5 0 SMIT07312 MOL005572 itcm_i_10200 10201 isochlorogenic acid 534-61-2 6436237 C1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT02480 TCMID_I_11324 itcm_i_10201 10202 armepavine 524-20-9 442169 CHEMBL1186510 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC 2 SMIT08685 TCMID_I_1738 MOL007206 itcm_i_10202 10203 stock1n-53032 2810-21-1 98455 CHEMBL1975436 COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC 1 SMIT04594 MOL002332 itcm_i_10203 10204 3-methyl eicosane 98417 CCCCCCCCCCCCCCCCCC(C)CC 0 SMIT16599 cf_784 TCMID_I_14327 itcm_i_10204 10205 withanoside ? 101168810 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O)C)CO 0 SMIT12422 MOL011541 itcm_i_10205 10206 zizyphus saponin i_qt C/C(C)=C\[C@H]1O[C@@]23OC[C@@]4(C3)[C@@]5(C)CC[C@@H]6C(C)(C)[C@H](O)CC[C@@]6(C)[C@@H]5CC[C@@H]4[C@H]2[C@@](C)(O)C1 0 SMIT13661 MOL012946 itcm_i_10206 10207 wln: 2vr 93-55-0 7148 CHEMBL193446 CCC(=O)C1=CC=CC=C1 CCC(=O)C1=CC=CC=C1 1 SMIT04460 MOL002163 itcm_i_10207 10208 cimicifugadine Cc6cc([C@H](O)C(C)(C)O)nc7CC5(C)[C@@H]3CCC2C(C)(OC1OCC(O)C(O)C1O)CCCC24CC34C(O)CC5(C)c67 1 SMIT12863 TCMID_I_28261 MOL012049 itcm_i_10208 10209 platycoside a 209404-00-2 50900942 CHEMBL1641869 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT17258 TCMID_I_17525 MOL006058 itcm_i_10209 10210 ginkgolide j 107438-79-9 24721483 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O 0 SMIT12464 TCMID_I_8406 MOL011588 itcm_i_10210 10211 chlorochrymorin 52525-23-2 442178 C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O CC(C1CC2C(C3C14C(O4)C(C3(C)O)Cl)OC(=O)C2=C)O 0 cf_3518 TCMID_I_3545 itcm_i_10211 10212 3beta,23-dihydroxy-lup-20(29)-ene-28-o-alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl(1-6)-beta-d-glucopyranoside C1[C@@H]([C@]([C@@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@@H](CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)O)O)O1)O)O)O)C)C)C)(O)C)O SMIT01133 TCMID_I_25897 MOL001983 itcm_i_10212 10213 (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r,2r,4s)-1,2-dihydroxy-1,4,5-trimethylhexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one 141360-88-5 10814524 C[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O 0 SMIT03334 MOL000815 itcm_i_10213 10214 gamma-dodecalactone 148051 16821 CHEMBL195215 CCCCCCCCC1CCC(=O)O1 CCCCCCCCC1CCC(=O)O1 0 SMIT05691 TCMID_I_30924 MOL003652 itcm_i_10214 10215 6-o-e-feruloylajugol COc4cc(/C=C/C(=O)O[C@H]1CC(C)(O)C2[C@H]1/C=C\O[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc4O 1 SMIT03304 TCMID_I_7768 MOL000778 itcm_i_10215 10216 yuheinoside 72396-01-1 155882 CHEMBL3622814 C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT09155 MOL007780 itcm_i_10216 10217 ganoderic acid f 98665-15-7 23247895 CHEMBL453981 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 SMIT12124 TCMID_I_27714 MOL011193 itcm_i_10217 10218 gardenoside_qt 24512-62-7 24721095 COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT06455 MOL004555 itcm_i_10218 10219 3,4-dihydroxy-beta-phenethyl-o-beta-d-glucopyranosyl-(1-3)-o-alpha-l-rhmnopyranosyl-(1-6)-4-o-caffeoyl-beta-d-glucopyranoside_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09188 MOL007825 itcm_i_10219 10220 ornithine TCMID_I_16197 itcm_i_10220 10221 pyrocurzerenone 20013-75-6 12314812 CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)C)C CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)C)C 2 SMIT06243 TCMID_I_18250 MOL004299 itcm_i_10221 10222 senkyunolide-e 91652-78-7 642374 CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1 CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1 1 SMIT04446 MOL002145 itcm_i_10222 10223 wln: ncr b1 529-19-1 10721 CHEMBL1361840 CC1=CC=CC=C1C#N CC1=CC=CC=C1C#N 1 SMIT05212 MOL003078 itcm_i_10223 10224 pterosterone 18089-44-6 441836 CHEMBL2087151 CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)O 0 cf_4236 TCMID_I_18148 itcm_i_10224 10225 9-epi-(e)-caryophyllene 87-44-5 6429274 C/C/1=C\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT05171 TCMID_I_28107 MOL003027 itcm_i_10225 10226 corchoroside a_qt C[C@]45CCC1C3C(C[C@]2(O)C[C@H](O)CCC12C=O)O[C@@]34CCC5/C6=C/C(=O)OC6 0 SMIT05068 MOL002907 itcm_i_10226 10227 dichotomide,i C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT09072 TCMID_I_29590 MOL007692 itcm_i_10227 10228 turmeronol a 131651-37-1 15858385 CC1=C(C=C(C=C1)C(C)CC(=O)C=C(C)C)O CC1=C(C=C(C=C1)C(C)CC(=O)C=C(C)C)O 1 SMIT03444 MOL000955 itcm_i_10228 10229 oleanolicacid 3-o-Β-d-ribopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-Α-l-arabinopyrano-side 44584356 CHEMBL506376 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O 0 SMIT16982 TCMID_I_16050 itcm_i_10229 10230 wilfornine i 11073059 CHEMBL508482 CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C6=CC=CC=C6)O3)(C)O)OC(=O)C1(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C6=CC=CC=C6)O3)(C)O)OC(=O)C1(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 3 SMIT05366 MOL003261 itcm_i_10230 10231 murrangatin acetate C=C(C)[C@@H](OC(C)=O)[C@H](O)c1c(OC)ccc2ccc(=O)oc12 2 cf_3455 TCMID_I_15100 itcm_i_10231 10232 11Α,13-dihydroxanthalongin 14282664 C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)[C@H](C(=O)O2)C 0 SMIT15095 TCMID_I_5740 itcm_i_10232 10233 8-methoxy-n-methyflin dersine SMIT18794 TCMID_I_25177 itcm_i_10233 10234 emblicanin b 180465-45-6 119058017 C1[C@@H]2[C@H](C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1C2C(C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 5 SMIT08351 MOL006786 itcm_i_10234 10235 breviflavone b C/C(C)=C\Cc3cc(c2cc(=O)c1c(O)cc(O)cc1o2)cc4c3O[C@H](C(C)(C)O)[C@H]4O 3 cf_5946 TCMID_I_2601 itcm_i_10235 10236 4-methyl heptadecanoic acid 53696-26-7 5319673 CCCCCCCCCCCCCC(C)CCC(=O)O CCCCCCCCCCCCCC(C)CCC(=O)O 0 SMIT01088 cf_5563 TCMID_I_14473 MOL004117 itcm_i_10236 10237 gentiopicroside TCMID_I_8303 MOL000636 itcm_i_10237 10238 beta-d-glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl 18604-50-7 3084296 CHEMBL463487 COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT14077 MOL013429 itcm_i_10238 10239 ibogain 83-74-9 197060 CHEMBL1215855 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC 2 SMIT03103 MOL000529 itcm_i_10239 10240 inuchinenolide b 79464-34-9 57399053 CHEMBL1911142 CC1=C2[C@@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)[C@](C[C@@H]2OC(=O)C)(C)O CC1=C2C(CC3C(C1)OC(=O)C3=C)C(CC2OC(=O)C)(C)O 0 SMIT15954 TCMID_I_11106 itcm_i_10240 10241 notoginsenoside c 85194545 CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OO CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OO 0 SMIT16936 cf_4827 TCMID_I_15811 itcm_i_10241 10242 trigofoenoside b1 C[C@@H]8O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]6C[C@@H]5CC[C@@H]1[C@H](CC[C@@]4(C)[C@H]1C[C@@H]3O[C@](O)(CCC(C)(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)[C@@H]34)[C@@]5(C)C[C@@H]6O)O[C@@H]7CO)[C@H](O)[C@H](O)[C@H]8O 0 cf_2972 itcm_i_10242 10243 aristololactum 13395-02-3 96710 CHEMBL479127 COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5 COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5 3 SMIT04604 MOL002345 itcm_i_10243 10244 9(s)-hotre 89886-42-0 6439873 CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)O CCC=CCC=CC=CC(CCCCCCCC(=O)O)O 0 SMIT04507 MOL002216 itcm_i_10244 10245 methyl caffeate 3843-74-1 689075 CHEMBL17001 COC(=O)/C=C/C1=CC(=C(C=C1)O)O COC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT07872 TCMID_I_14198 MOL006218 itcm_i_10245 10246 (2 e,8 e)-2,8-decadiene-4,6-diyne-1,10-diol 1-o-Β-d-glucopyranoside 11131140 C(/C=C/C#CC#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 SMIT14913 TCMID_I_4817 itcm_i_10246 10247 aposiopolamine CCCCCCCCCCC(=O)CO[C@H]4CC[C@@]1(C)/C(=C\C[C@H]2[C@H]1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@H]23)C4 0 SMIT07086 TCMID_I_30624 MOL005308 itcm_i_10247 10248 elaterin 5281319 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O 0 SMIT15230 TCMID_I_6732 itcm_i_10248 10249 3,5-di-o-caffeoylquinic acid methyl ester 460893 COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT05210 MOL003076 itcm_i_10249 10250 glepidotin a 42193-83-9 5281619 CHEMBL2165001 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C 3 SMIT06677 TCMID_I_8547 MOL004828 itcm_i_10250 10251 yibeinoside c C[C@@H]7CC[C@@H]([C@H](C)[C@@H]5CC[C@H]6[C@@H]4CC(=O)[C@H]3C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CC[C@]56C)NC7 0 SMIT11430 cf_5850 TCMID_I_22890 MOL010377 itcm_i_10251 10252 isoflavon 574-12-9 72304 CHEMBL366460 C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O 3 SMIT12469 MOL011593 itcm_i_10252 10253 cholest-4-ene-3-one 16104489 CC(CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)OC(=O)C)OC(=O)C 0 SMIT14651 TCMID_I_3578 itcm_i_10253 10254 (5z,9z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one 3796-69-8 1711942 CC(=CCC/C(=C\CC/C(=C\CCC(=O)C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C 0 SMIT05183 MOL003043 itcm_i_10254 10255 nonadecanal 17352-32-8 176926 CCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCC=O 0 SMIT11328 MOL010269 itcm_i_10255 10256 prosapogenin cp2a 21670018 CHEMBL4519950 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 0 SMIT17333 TCMID_I_17930 itcm_i_10256 10257 wln: l6tj ar 827-52-1 13229 CHEMBL3278514 C1CCC(CC1)C2=CC=CC=C2 C1CCC(CC1)C2=CC=CC=C2 1 SMIT13715 MOL013008 itcm_i_10257 10258 cu itcm_i_10258 10259 lysimachigenoside b C/C=C(C)\C(=O)O[C@H]9C(O)C8([C@H](C)OC(C)=O)C(O)CC7(C)/C(=C\CC6C5(C)CCC(O[C@@H]3OCC(O[C@@H]1OC(CO)C(O)C(O)C1O[C@H]2OC(C)C(O)C(O)C2O)C(O)C3O[C@H]4OC(CO)C(O)C(O)C4O)C(C)(C)C5CCC67C)[C@@H]8CC9(C)C 0 SMIT12729 MOL011887 itcm_i_10259 10260 2-acetoxyfuranodiene 91748044 C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC(=C2C)OC(=O)C CC1=CCC2=C(CC(=CCC1)C)OC(=C2C)OC(=O)C 1 SMIT03627 MOL001159 itcm_i_10260 10261 (6e,10s)-3-isopropylidene-6,10-dimethyl-cyclodec-6-ene-1,4-quinone C=C2/C=C\C[C@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06210 MOL004261 itcm_i_10261 10262 cinobufagin 470-37-1 11969542 CHEMBL250785 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6 CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=COC(=O)C=C6 1 SMIT12980 TCMID_I_3729 MOL012186 itcm_i_10262 10263 15,16-bisnor-13-oxo-8(17),11e-labdadien-19-oicacid 10085628 CHEMBL4105220 CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C 0 SMIT14491 TCMID_I_2488 itcm_i_10263 10264 3-obeta-d-glucopyranosyl-(1-3)-alpha-l-rhamnopyranosy-(1-2)-beta-d-xylopyranosyl oleanolic acid SMIT18928 TCMID_I_25677 itcm_i_10264 10265 6-methyl-dodecane 6044-71-9 Cc1ccc(O)c(NC(=O)c2ccc(cc2)c3ccccc3)c1 3 SMIT10910 MOL009827 itcm_i_10265 10266 siaresinolie acid SMIT02056 TCMID_I_24236 itcm_i_10266 10267 (20r,24r)-24,25-epoxy-3-beta-(beta-d-xylopyranosyloxy)-9,19-cyclolanost-7-ene-16,23-dione CC(CC(=O)[C@H]1OC1(C)C)[C@H]6C(=O)CC7(C)/C4=C/CC3[C@@](C)(C)C(O[C@H]2OCC(O)C(O)C2O)CC[C@@]35C[C@@]45CCC67C 0 SMIT12886 TCMID_I_29704 MOL012080 itcm_i_10267 10268 adlantone 15558363 CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 SMIT04837 MOL002626 itcm_i_10268 10269 senkyunolide q CCCC=c1oc(=O)c2c1CC[C@H](C(=O)CCC)[C@@H]2O 0 SMIT17676 cf_1488 TCMID_I_19729 itcm_i_10269 10270 candletoxin a 64854-99-5 198485 CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C 1 SMIT04869 TCMID_I_3074 MOL002671 itcm_i_10270 10271 oxynitidine 548-31-2 97597 CHEMBL488611 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC 4 SMIT06906 TCMID_I_16443 MOL005102 itcm_i_10271 10272 oleanoline SMIT02090 TCMID_I_24324 itcm_i_10272 10273 soya-cerebroside i 114297-20-0 6444148 CCCCCCCCCCCCCC[C@H](C(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O 0 SMIT06650 MOL004796|MOL007342 itcm_i_10273 10274 la-angeloyloxy-7beta-(4-methylsenecioyloxy)oplopa-3(14)z,8(10)-dien-2-one [C@H]1(C[C@H]([C@H]2[C@H](C1=C)[C@@H](C(=O)/C/2=C/C)OC(=O)/C(=C\C)/C)C(C)C)OC(=O)/C=C(\C)/CC SMIT11084 MOL010005 itcm_i_10274 10275 kaempferol-3-o-(6'-galloyl)-Β-d-glucoside O=C(OCC4O[C@H](Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)C(O)C(O)C4O)c5cc(O)c(O)c(O)c5 4 SMIT13527 MOL012796 itcm_i_10275 10276 clematoside a C[C@@H]%14O[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@H](O[C@H]%12[C@H](O)[C@@H](O)C(OC[C@H]%11O[C@@H](OC(=O)[C@]1%10CCC(C)(C)C[C@H]1/C9=C/C[C@@H]8[C@@]7(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]5OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]7CC[C@@]8(C)[C@]9(C)CC%10)[C@H](O)[C@@H](O)[C@@H]%11O)O[C@@H]%12CO)O[C@@H]%13CO)[C@H](O)[C@H](O)[C@H]%14O 0 cf_5288 TCMID_I_3824 itcm_i_10276 10277 (s)-allantoin 3844-67-5 439714 CHEMBL1230080 [C@H]1(C(=O)NC(=O)N1)NC(=O)N C1(C(=O)NC(=O)N1)NC(=O)N 0 SMIT07207 MOL005454 itcm_i_10277 10278 (e)-8Β,17-epoxylabd-12-ene-15,16-dial 21668974 CHEMBL463904 C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C 0 SMIT15290 TCMID_I_7161 itcm_i_10278 10279 polysaccharide ii SMIT18697 TCMID_I_24788 itcm_i_10279 10280 hexandraside f 140147-77-9 92043273 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)O 3 SMIT06347 TCMID_I_27442 MOL004423 itcm_i_10280 10281 asarinin 133-04-0 11869417 CHEMBL1572261 C1[C@@H]2[C@@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2 cf_2944 TCMID_I_1833 itcm_i_10281 10282 5-[(z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol 10083-24-6 667639 CHEMBL69863 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O 2 SMIT06464 MOL004570 itcm_i_10282 10283 1,11z-tridecadiene-3,5,7,9-tetrayne 5352703 C/C=C\C#CC#CC#CC#CC=C 0 SMIT17981 TCMID_I_21591 itcm_i_10283 10284 longipinene 1493692 520957 CC1=CCC2C3C1C2(CCCC3(C)C)C CC1=CCC2C3C1C2(CCCC3(C)C)C 0 SMIT03601 TCMID_I_33153 MOL001132 itcm_i_10284 10285 phenylethyl acetate 103-45-7 7654 CHEMBL3184025 CC(=O)OCCC1=CC=CC=C1 CC(=O)OCCC1=CC=CC=C1 1 SMIT17175 TCMID_I_17097 itcm_i_10285 10286 methyl (1s,4as,6r,7r,7as)-6-hydroxy-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate 78964-45-1 [H][C@@]3(O[C@@H]1O/C=C(C(=O)OC)\[C@@]2([H])C[C@@H](O)[C@@H](CO)[C@@]12[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT10677 MOL009560 itcm_i_10286 10287 gypenoside xvii 80321-69-3 44584555 CHEMBL504441 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C 0 SMIT11035 TCMID_I_9133 MOL009956 itcm_i_10287 10288 (+)-1-lariciresinol-4'-beta-d-glucopyranoside COc4cc(C[C@@H]3COC(c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(OC)c2)[C@H]3CO)ccc4O 2 SMIT04193 MOL001840 itcm_i_10288 10289 ltan 117-10-2 2950 CHEMBL53418 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT08088 MOL006478 itcm_i_10289 10290 gentirigeoside d_qt CC7(CO)OC(C(=O)O)(C1CCC45C1CC[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(CO)[C@@H]2CC[C+]346C[C@@H]56)C[C@H](O)[C@@H]7O 0 SMIT05278 MOL003149 itcm_i_10290 10291 isoramanone 4644-99-9 68807316 CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O 0 SMIT05863 TCMID_I_11640 MOL003851 itcm_i_10291 10292 augelicin 73069-28-0 25717254 C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C 2 SMIT03084 MOL000491 itcm_i_10292 10293 (2r,3r,4r)-4-[(2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol 3371-27-5 9882981 CHEMBL264167 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT12461 MOL011584 itcm_i_10293 10294 crenatoside_qt 145985-09-7 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3OC(CO[C@@H]3O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 2 SMIT09193 MOL007831 itcm_i_10294 10295 6Β-hydroxyergosta-4,7,22-trien-3-one 68378-35-8 [H][C@]3([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])C2CC(=O)/C1=C/C(=O)CC[C@]1(C)[C@@]2([H])CC[C@]34C 0 SMIT12077 MOL011142 itcm_i_10295 10296 gibberellin 17 18411-79-5 5460657 C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O 0 SMIT03786 MOL001348 itcm_i_10296 10297 catechin TCMID_I_23248 MOL005836 itcm_i_10297 10298 neryl isovalerate 3915-83-1 6429039 CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C CC(C)CC(=O)OCC=C(C)CCC=C(C)C 0 SMIT04076 MOL001705 itcm_i_10298 10299 (1r,5s)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-6-one 27780-11-6 21160900 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O 0 SMIT10128 MOL008921 itcm_i_10299 10300 stigmasterol-3-(6-oleoyl)glucopyranoside 101664448 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O 0 SMIT17803 TCMID_I_20358 itcm_i_10300 10301 stearone 504-53-0 10440 CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC 0 SMIT13128 MOL012368 itcm_i_10301 10302 methyl 5-hydroxy-4-oxopentanoate 66274-27-9 10464455 COC(=O)CCC(=O)CO COC(=O)CCC(=O)CO 0 SMIT12246 TCMID_I_14511 MOL011324 itcm_i_10302 10303 ga54 12310181 CC12C(CC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O)O CC12C(CC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O)O 0 SMIT03790 TCMID_I_26384 MOL001352 itcm_i_10303 10304 (4e,6e)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4 24901215 CHEMBL475821 COC1=C(C=CC(=C1)/C=C/C=C/C(=O)CCC2=CC=C(C=C2)O)O 2 SMIT02753 TCMID_I_27646 MOL000075 itcm_i_10304 10305 mangostin 1551491 5281650 CHEMBL323197 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C 3 SMIT02843 TCMID_I_13485 MOL000195 itcm_i_10305 10306 hexyl formate 629-33-4 61177 CHEMBL2270391 CCCCCCOC=O CCCCCCOC=O 0 SMIT09244 MOL007887 itcm_i_10306 10307 alpha-thymidine 4449-43-8 5270603 CHEMBL211174 CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CO)O CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O 1 SMIT08960 MOL007549 itcm_i_10307 10308 rhynchophine 11972452 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2[C@H]([C@H]([C@H](C(O2)OC3[C@@H]([C@@H]4C[C@@H]5C6=C(CCN5C(=O)C4=CO3)C7=CC=CC=C7N6)C=C)O)O)O)O 3 cf_2624 TCMID_I_18809 itcm_i_10308 10309 3-[2-[(1s,4ar,5s,8ar)-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-5h-furan-2-one 23238929 CHEMBL497243 C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)C)CO 0 SMIT09554 MOL008238 itcm_i_10309 10310 2,6-dimethyl-undecane 24884361 CCCCC[C@H](C)CCCC(C)C CCCCCC(C)CCCC(C)C 0 SMIT01199 TCMID_I_6421 MOL010030 itcm_i_10310 10311 fiavone SMIT02346 TCMID_I_24917 itcm_i_10311 10312 1-desmethylchrysoobtusin SMIT01904 TCMID_I_23824 itcm_i_10312 10313 kosamol q C/C(C)=C\C[C@@H]4Cc2c(cc(O)c3C(=O)C[C@@H](c1ccc(O)cc1O)Oc23)O[C@@H]4CO 2 SMIT16197 cf_3583 TCMID_I_12277 itcm_i_10313 10314 zinc04023242 [C@H]1(NC(=O)[C@@H]2N(C1=O)CCC2)CC(C)C SMIT11193 MOL010122 itcm_i_10314 10315 yuanhuatine 73350391 CHEMBL2376820 C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C 2 SMIT01878 TCMID_I_23750 itcm_i_10315 10316 sigma-cadinene 12306055 CC1=C[C@@H]2[C@H](CCC(=C2CC1)C)C(C)C 0 SMIT18454 TCMID_I_23868 itcm_i_10316 10317 oxyresveratrol-4-o-Β-d-glucopyranosyl-3'-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranoside C1(=CC(=C(C=C1)/C=C/C1=CC(=CC(=C1)O)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O SMIT13474 MOL012742 itcm_i_10317 10318 vincubine 826-36-8 13220 CHEMBL117614 CC1(CC(=O)CC(N1)(C)C)C CC1(CC(=O)CC(N1)(C)C)C 0 SMIT10455 TCMID_I_34377 MOL009305 itcm_i_10318 10319 fenfangjine d COc1ccc3cc1Oc2ccc(cc2)C[C@H]7c6cc(Oc4c(O)c(OC)cc5cc[n+](C)c(C3)c45)c(OC)cc6CCN7C 5 SMIT15390 cf_2232 TCMID_I_7753 MOL002327 itcm_i_10319 10320 patuletin-3-o-[2-o-e-feruloyl-b-d-glucopyranosyl-(1-6)-b-d-glucopyranoside] O=c3c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc4cc(O)c(O)c(O)c34 3 SMIT08047 TCMID_I_28952 MOL006431 itcm_i_10320 10322 malabaricone b 63335-24-0 163001 CHEMBL489354 C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O 2 SMIT10416 TCMID_I_27176 MOL009256 itcm_i_10322 10323 piperolein b 30505-89-6 21580213 CHEMBL256214 C1CCN(CC1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3 1 SMIT17253 TCMID_I_17455 MOL002847 itcm_i_10323 10324 rhamnazin-3-o-Β-d-glucoside SMIT17441 TCMID_I_18660 itcm_i_10324 10325 (8s,9s,10r,11r,13s,14s,17e)-17-ethylidene-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione 10568300 C/C=C\1/C(=O)C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C 0 SMIT03504 MOL001023 itcm_i_10325 10326 euxanthone 529-61-3 5281631 CHEMBL389166 C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O 3 SMIT05441 TCMID_I_25730 MOL003358 itcm_i_10326 10327 totarol 511-15-9 92783 CHEMBL487602 CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O 1 SMIT09100 TCMID_I_21460 MOL007721 itcm_i_10327 10328 plr 18223603 CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1 CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1 0 SMIT11336 MOL010277 itcm_i_10328 10329 Γ-aminobutyricacid 119 CHEMBL96 C(CC(=O)O)CN 0 SMIT14263 TCMID_I_1048 itcm_i_10329 10331 (e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one 5316801 CHEMBL2204386 CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C(=C2)O)OC(C=C3)(C)C)O)C 2 SMIT15121 TCMID_I_6023 itcm_i_10331 10332 3-dicarboxylic acid SMIT18303 TCMID_I_23069 itcm_i_10332 10333 saikosaponin k 100962152 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)C 0 SMIT06524 TCMID_I_19135 MOL004638 itcm_i_10333 10334 8-oxocoptisine 19716-61-1 5245667 CHEMBL3612189 C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6 C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6 3 SMIT17029 cf_480 TCMID_I_16291 itcm_i_10334 10335 (6r,7as)-3,6-dimethyl-5,6,7,7a-tetrahydro-4h-benzofuran-2-one 13341-72-5 CC1CCC2=C(C)C(=O)OC2C1 0 SMIT13029 MOL012244 itcm_i_10335 10336 20(s)-dammar-24-ene-3Β,20-diol-3-acetate C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT05379 MOL003281 itcm_i_10336 10337 octahydro-4Α,5-dimethyl-3-(1-methylethyl)naphthalenone C[C@@H](C)C2CC(=O)C1CCCC(C)C1(C)C2 0 SMIT12708 MOL011863 itcm_i_10337 10338 (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(2s)-6-methyl-2-[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol 53963-43-2 12855923 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C 0 SMIT08906 MOL007474 itcm_i_10338 10339 1-isochromanone 4702-34-5 78429 C1COC(=O)C2=CC=CC=C21 C1COC(=O)C2=CC=CC=C21 1 SMIT11076 MOL009997 itcm_i_10339 10340 citronellyl isobutyrate 97-89-2 60985 CC(C)C(=O)OCCC(C)CCC=C(C)C CC(C)C(=O)OCCC(C)CCC=C(C)C 0 SMIT12539 MOL011668 itcm_i_10340 10341 3,8-di-c-glucosyldiosmetin C1(=C(C(=O)C2=C(C=C(C(=C2O1)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)O)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)C1=CC=C(C(=C1)O)OC SMIT14080 MOL013432 itcm_i_10341 10342 d-synephrine 614-35-7 854067 CHEMBL443893 CNC[C@@H](C1=CC=C(C=C1)O)O CNCC(C1=CC=C(C=C1)O)O 1 SMIT14010 MOL013353 itcm_i_10342 10343 ethyl oleate (nf) 111-62-6 5363269 CHEMBL2106289 CCCCCCCC/C=C\CCCCCCCC(=O)OCC CCCCCCCCC=CCCCCCCCC(=O)OCC 0 SMIT05051 MOL002883 itcm_i_10343 10344 sitoindoside i 18749-71-8 9832350 CHEMBL4452244 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O 0 SMIT11102 TCMID_I_32608 MOL010024 itcm_i_10344 10345 stigmast-7-enol-glucoside_qt C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09071 MOL007691 itcm_i_10345 10346 hamaudol 735-46-6 164722 CHEMBL2059288 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)O 2 SMIT12608 TCMID_I_27873 MOL011743 itcm_i_10346 10347 dexamethasone 50-02-2 5743 itcm_i_10347 10348 29-norlanost-8,24-dien-1Α,2Α,3Β- triol C/C(C)=C/CC[C@H](C)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)[C@H]3CC4 0 SMIT03565 MOL001089 itcm_i_10348 10349 7-methoxy-3-methyl-2,5-dihydroxy-9,10-dihydrophenanthrene 60205844 CC1=CC2=C(CCC3=C2C(=CC(=C3)OC)O)C=C1O 2 SMIT10513 MOL009374 itcm_i_10349 10350 isovanillin 621-59-0 12127 CHEMBL275563 COC1=C(C=C(C=C1)C=O)O COC1=C(C=C(C=C1)C=O)O 1 SMIT04220 TCMID_I_11764 MOL001867 itcm_i_10350 10351 3,4-methylenedioxy-10-hydroxy aristololactam 97399-89-8 c1cc(cc2c1cc3c4c2c5c(cc4C(=O)N3)OCO5)O 3 SMIT13153 TCMID_I_31606 MOL012396 itcm_i_10351 10352 asi 39162-75-9 13828960 C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.[Ca+2] C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Ca+2] 0 SMIT02745 MOL000065 itcm_i_10352 10353 mulberrofuran k 495296 CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C 5 SMIT09558 TCMID_I_15037 MOL008242|MOL012727 itcm_i_10353 10354 deoxypeganin 495-59-0 442894 CHEMBL355821 C1CC2=NC3=CC=CC=C3CN2C1 C1CC2=NC3=CC=CC=C3CN2C1 1 SMIT09528 MOL008211 itcm_i_10354 10355 stemofoline 3005205 CCCCC12C3CCN1C4CC2OC35C4C(/C(=C\6/C(=C(C(=O)O6)C)OC)/O5)C CCCCC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C 0 SMIT10560 TCMID_I_20288 MOL009429 itcm_i_10355 10356 tnp00326 477-57-6 457825 CHEMBL449690 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT04592 MOL002330 itcm_i_10356 10357 perilloside d COc5cc([C@H]1OCC2C1CO[C@@H]2c4cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)CC3O)c(OC)c4)ccc5O[C@@H]6O[C@H](CO)C(O)C(O)C67CC7 2 SMIT07881 MOL006231 itcm_i_10357 10358 curculigosaponin h CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C3[C@@H](O)C[C@@]4(O)/C2=C/C(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]2CCC34C 0 SMIT06117 MOL004152 itcm_i_10358 10359 quercetin-7-o-Β-d-gentiobioside O=c4c(O)c(c1ccc(O)c(O)c1)oc5cc(O[C@@H]3OC(CO[C@@H]2OC(CO)C(O)C(O)C2O)C(O)C(O)C3O)cc(O)c45 3 SMIT13518 MOL012787 itcm_i_10359 10360 1-(1,6-dioxo-2e,4 e-decadienyl)piperidine 11299669 CCCCC(=O)/C=C/C=C/C(=O)N1CCCCC1 0 SMIT15189 TCMID_I_6464 itcm_i_10360 10361 tangshenoside iii 11968970 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CC3=C(C(=C(C=C3/C=C/CO)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCC3=C(C(=C(C=C3C=CCO)OC)OC4C(C(C(C(O4)CO)O)O)O)OC 2 SMIT09684 TCMID_I_20658 MOL008381 itcm_i_10361 10362 nsc90384 465-11-2 259803 CHEMBL465318 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O 1 SMIT10324 MOL009157 itcm_i_10362 10363 methylamine,n-(1-ethylpentylidene) 18641-73-1 537693 CCCCC(=NC)CC CCCCC(=NC)CC 0 SMIT12504 MOL011633 itcm_i_10363 10364 izoteolin 95508-61-5 133323 CHEMBL462880 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC 2 SMIT06620 MOL004763 itcm_i_10364 10365 curculigosaponin i [H][C@]/23CC[C@]1(C)[C@@]([H])([C@H](C)[C@H](O)CC(=C)C(C)C)CC[C@@]1(O)C2=C\C(=O)[C@@]4([H])C[C@@H](O)[C@@H](O)C[C@]34C 0 SMIT06119 TCMID_I_27535 MOL004155 itcm_i_10365 10366 methyl3-o-a-laminaribiosylpolygalacate [H][C@]3(c1ccc(OC)c(OC)c1OC)COc2cc(O)ccc2C3=O 2 SMIT07725 MOL006046 itcm_i_10366 10367 cauloside a 17184-21-3 441928 CHEMBL452911 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04295 TCMID_I_3340 MOL001964|MOL009316 itcm_i_10367 10368 gravacridoneshlirine 5315835 CC(CO)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)Cl 3 SMIT01226 TCMID_I_25630 MOL004021 itcm_i_10368 10369 ussuriendinone 125201-08-3 CC5c4ccc1c(CC3C1CC(=O)C2CC(O)CCC23C)c4C6(O)CC7CCC5N6C7 1 SMIT11259 MOL010194 itcm_i_10369 10370 6-o-vanillyoxypaeoniflorin_qt 2 C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08819 MOL007371 itcm_i_10370 10371 (4s)-4-hydroxy-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 54835-70-0 9930064 CHEMBL482383 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C 0 SMIT04921 MOL002731 itcm_i_10371 10372 eucalyptol 470-82-6 2758 CHEMBL485259 CC1(C2CCC(O1)(CC2)C)C CC1(C2CCC(O1)(CC2)C)C 0 SMIT07653 TCMID_I_43325 MOL005970 itcm_i_10372 10373 caffeine 58-08-2 2519 TCMID_I_2892 MOL003973 itcm_i_10373 10374 oroxin a 57396-78-8 5320313 CHEMBL516858 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT10840 TCMID_I_31760 MOL009754 itcm_i_10374 10375 sennoside d_qt 37271-17-3 46173830 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO 4 SMIT04566 MOL002293 itcm_i_10375 10376 (2s,3r,4s,5s,6r)-2-[(1r,2r)-2-hydroxy-2-[(e,3r)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 104056-83-9 10430488 C[C@H](/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 SMIT05754 MOL003724 itcm_i_10376 10377 gossypetinhexamethyl ether 7741-47-1 146093 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC 3 SMIT15673 TCMID_I_8962 itcm_i_10377 10378 2-[(4r,4as)-4,7-dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]acrylic acid 11424773 C[C@@H]1CCC(=C2[C@H]1CCC(=C2)C)C(=C)C(=O)O 0 SMIT09524 MOL008207 itcm_i_10378 10379 rhapontin 155-58-8 637213 CHEMBL109266 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 2 SMIT04570 MOL002302 itcm_i_10379 10380 isostrychnine n-oxide (ii) C1=CC=C2C(=C1)[C@@]13[C@H]4N2C(=O)CC=C4[C@H]2C[C@@H]1[N@](C/C/2=C\CO)(CC3)[O] SMIT19292 TCMID_I_31388 MOL003414 itcm_i_10380 10381 pikuroside 231280-24-3 21588222 COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C[C@@H]4OC[C@@]([C@H]3[C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)([C@@H]2O)O)O COC1=C(C=CC(=C1)C(=O)OC2C3CC4OCC(C3C(O4)OC5C(C(C(C(O5)CO)O)O)O)(C2O)O)O 1 SMIT04976 MOL002791 itcm_i_10381 10382 gypenoside lii C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)C)C=O)(C)C)O[C@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O SMIT10965 TCMID_I_9156 MOL009885 itcm_i_10382 10384 safflower yellow 36338-96-2 135565560 C1=CC(=CC=C1/C=C/C(=O)C2=C([C@@](C(=C(C2=O)/C=C\3/C(=O)C(=C([C@](C3=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O 2 cf_2838 itcm_i_10384 10385 isoaromadendrene,epoxide C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08880 TCMID_I_28690 MOL007442 itcm_i_10385 10386 4'-methyltectorigenin 7-glucoside 6009-88-7 10027948 COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT12644 TCMID_I_14732 MOL011792 itcm_i_10386 10387 ganoderic acid x 86377-53-9 101600075 CHEMBL4125950 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)OC(=O)C CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C 0 SMIT12152 MOL011224 itcm_i_10387 10388 ganoderic acid mh 110024-17-4 CC(=O)OC(C/C=C(C)/C(=O)O)C(C)C1CC(O)C2(C)/C4=C(CCC12C)/C3(C)CCC(OC(C)=O)C(C)(C)C3CC4O 0 SMIT12136 MOL011208 itcm_i_10388 10389 (+)-selina-4,11-dian-14-al 6431309 CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C=O)C 0 SMIT18826 TCMID_I_25308 itcm_i_10389 10390 liquiritigenin-7,4'-diglucoside 73981649 C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O 2 cf_2396 TCMID_I_12906 itcm_i_10390 10391 3,4-dichlorobutane nitrile 34362-21-5 542761 C(C#N)C(CCl)Cl C(C#N)C(CCl)Cl 0 SMIT13603 MOL012877 itcm_i_10391 10392 testosterone TCMID_I_21006 itcm_i_10392 10393 4'-methylpenduletin 14787-34-9 5318355 CHEMBL521934 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC 3 SMIT08852 MOL007408 itcm_i_10393 10394 3,5,4'-trihydroxy-6,7-methylenedioxyflavone-3-o-Β-d-glucopyranoside C12=CC3=C(C(=C1OCO2)O)C(=O)C(=C(O3)C1=CC=C(C=C1)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SMIT12045 MOL011097 itcm_i_10394 10395 tricosane 638-67-5 12534 CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCC 0 SMIT03387 TCMID_I_23330 MOL000880 itcm_i_10395 10396 cheilanthifolin(e) COc5cc4CCN3Cc2c(ccc1OCOc12)C[C@@H]3c4cc5O 2 cf_827 itcm_i_10396 10397 saloilenone Cc1ccc2C(=O)C(C(C)C)C4OCC(C)(C)c3ccc1c2c34 2 SMIT08583 TCMID_I_25345 MOL007073 itcm_i_10397 10398 n-isobutyl-2e,4e,12z-tetradecatrien-8,10-diynamide C/C=C\C#CC#CCC/C=C/C=C/C(=O)NCC(C)C 0 cf_3522 itcm_i_10398 10399 bruceene C[C@]12[C@@H](C[C@@H]3[C@]45[C@@H]1[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C(=C)C=C[C@H]2O CC12C(CC3C45C1C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C(=C)C=CC2O 0 SMIT01303 TCMID_I_2663 itcm_i_10399 10400 kanshone e C[C@@H]3CC(=O)/C=C\2C(=O)[C@H]1O[C@H]1[C@@H](C(C)(C)O)[C@]23C 0 SMIT16166 cf_2471 TCMID_I_12132 itcm_i_10400 10401 graynotoxin ?4678-44-8 14060930 CHEMBL453542 C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)C 0 SMIT13189 MOL012437 itcm_i_10401 10402 isolimocitrol-3-beta-d-glucoside 5318586 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT10325 TCMID_I_31356 MOL009158 itcm_i_10402 10403 dictamnoside g C=C3CC[C@H](O)[C@@]4(CO)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]34 0 cf_590 TCMID_I_5447 itcm_i_10403 10404 solanidine-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucopyranosyl-(1?)-Β-d-glucopyrano-side SMIT17746 TCMID_I_20041 itcm_i_10404 10405 mbp 131-70-4 8575 CHEMBL2447930 CCCCOC(=O)C1=CC=CC=C1C(=O)O CCCCOC(=O)C1=CC=CC=C1C(=O)O 1 SMIT06231 MOL004285 itcm_i_10405 10406 (1s)-1-phenylethanamine 2627-86-3 75818 CHEMBL282700 C[C@@H](C1=CC=CC=C1)N CC(C1=CC=CC=C1)N 1 SMIT10098 MOL008887 itcm_i_10406 10407 apigenin-6-c-β-d-xylopyranosyl-8-c-α-l-arabinopyranoside O=c4cc(c1ccc(O)cc1)oc5c(C2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c45 3 cf_6233 itcm_i_10407 10408 1-allyl-4-ethylbenzene 18640-62-5 2758890 CCC1=CC=C(C=C1)CC=C CCC1=CC=C(C=C1)CC=C 1 SMIT03499 MOL001018 itcm_i_10408 10409 bruceine e 21586-90-3 5315510 CHEMBL2037038 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O 0 SMIT09441 TCMID_I_2668 MOL008113 itcm_i_10409 10410 glutaric acid TCMID_I_25655 itcm_i_10410 10411 paramiltioic acid 375116 CC1=C[C@@]2(C=C([C@@]34CCCC(C3C[C@@H]2OC4)(C)C)C(=O)O)OC1=O CC1=CC2(C=C(C34CCCC(C3CC2OC4)(C)C)C(=O)O)OC1=O 0 SMIT08622 MOL007128 itcm_i_10411 10412 citreorosein 481-73-2 361512 CHEMBL290932 C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO 2 SMIT13958 TCMID_I_3765 MOL013285 itcm_i_10412 10413 sinenofuranal C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11553 TCMID_I_19908 MOL010516 itcm_i_10413 10414 2,4,4',6-tetrahydroxybenzophenone 440991 CHEMBL445711 C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O 2 SMIT02654 TCMID_I_24739 itcm_i_10414 10415 5h-benzocyclohepten-1-ol , 6, 7, 8, 9- 23643-61-0 10328746 CHEMBL500261 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C 0 SMIT09611 MOL008303 itcm_i_10415 10416 25(r)spirost-5-en-3beta-ol-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylylpyranylosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranose C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11441 MOL010388 itcm_i_10416 10417 3-phenylpropanoic acid itcm_i_10417 10418 bergamotol, z-.alpha.-trans CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT08992 MOL007583 itcm_i_10418 10419 Α-carotene 4369188 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C 0 SMIT14585 TCMID_I_3208 itcm_i_10419 10420 ganodermic acidp2 [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C)OC(=O)C)C)C)C)O SMIT12176 MOL011249 itcm_i_10420 10421 dauricoline 29550-42-3 101697047 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O 4 SMIT13637 TCMID_I_4686 MOL012916 itcm_i_10421 10422 forsythoside e 93675-88-8 69634125 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O 1 SMIT05423 MOL003336 itcm_i_10422 10423 dictamnoside j 10342873 C[C@]12CC[C@H]([C@H](C1[C@@](CC[C@@H]2O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O CC12CCC(C(C1C(CCC2O)(C)O)OC3C(C(C(C(O3)CO)O)O)O)C(C)(C)O 0 cf_593 TCMID_I_5450 itcm_i_10423 10424 7-o-methyl luteolin-6-c-β-d-glucoside COc3cc2O[C@@H](c1ccc(O)c(O)c1)CC(=O)c2c(O)c3[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 2 cf_4603 TCMID_I_14558 itcm_i_10424 10425 20(s)-ginsenoside-rh2 78214-33-2 119307 CHEMBL1783834 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C 0 SMIT19217 TCMID_I_31041 itcm_i_10425 10426 centellasaponin c 85348461 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O 0 SMIT14617 cf_3236 TCMID_I_3396 itcm_i_10426 10427 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid O=C(O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C4=C/c2cc(O)c(O)cc2C(c3ccc(O)c(O)c3)C4C(=O)O 3 SMIT12487 MOL011614 itcm_i_10427 10428 3,5,7-trihydroxy-2-(3-hydroxyphenyl)chromone 9860659 C1=CC(=CC(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT13530 MOL012800 itcm_i_10428 10429 mallotinic acid 66369-82-2 10056140 CHEMBL448796 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O 4 SMIT06883 MOL005069 itcm_i_10429 10430 30469-22-8 18358-53-7 11038 CC1C2CC(C2(C)C)CC1=O CC1C2CC(C2(C)C)CC1=O 0 SMIT08784 MOL007325 itcm_i_10430 10431 sissotrin 5928-26-7 5280781 CHEMBL3426809 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT12648 TCMID_I_29149 MOL011796 itcm_i_10431 10432 pyrogallol tannins SMIT02036 TCMID_I_24179 itcm_i_10432 10433 herbacetrin 35815-07-7 5318021 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT12784 TCMID_I_31089 MOL011954 itcm_i_10433 10434 cyclo-(leu-ile) 91741-17-2 63103176 CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C 0 SMIT14855 TCMID_I_4505 itcm_i_10434 10435 syrigin 118-34-3 5316860 CHEMBL250872 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO 1 SMIT02967 MOL000347 itcm_i_10435 10436 griffonin_qt 63492-69-3 10065132 CHEMBL1817899 C1=C/C(=C/C#N)/[C@@H]([C@H]([C@@H]1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT12289 MOL011370 itcm_i_10436 10437 dalbergin 482-83-7 442768 CHEMBL1829658 COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O 3 SMIT05113 TCMID_I_4608 MOL002966 itcm_i_10437 10438 12-methyltetradecanoate 129-66-8 17903416 CCC(C)CCCCCCCCCCC(=O)[O-] CCC(C)CCCCCCCCCCC(=O)[O-] 0 SMIT06818 MOL004994 itcm_i_10438 10439 2,4-dimethylheptane 2213-23-2 16656 CCCC(C)CC(C)C CCCC(C)CC(C)C 0 SMIT09233 MOL007876 itcm_i_10439 10440 quercetin-5,3-di-d-galactoside C1(=C(C=CC(=C1)C1=C(O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)C(=O)C2=C(C=C(C=C2O1)O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)CO)O)O SMIT19457 TCMID_I_31880 MOL013292 itcm_i_10440 10441 (5r)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one 68622-73-1 155165 CHEMBL595314 COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O 2 SMIT04769 TCMID_I_26786 MOL002550 itcm_i_10441 10442 taraxerol 127-22-0 92097 CHEMBL511822 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C 0 SMIT08158 TCMID_I_20695 MOL006554 itcm_i_10442 10443 yadanzioside m 101559-99-3 72961 CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C(=O)OC 1 SMIT09427 TCMID_I_22856 MOL008099 itcm_i_10443 10444 (20r,24r)-24,25-epoxy-3-beta-(beta-d-xylopyranosyloxy)-9,19-cyclolanost-7-ene-16,23-dione_qt CC(CC(=O)[C@H]1OC1(C)C)[C@H]5C(=O)CC6(C)/C3=C/C[C@@H]2C(C)(C)C(O)CC[C@@]24C[C@@]34CCC56C 0 SMIT12887 MOL012081 itcm_i_10444 10445 1,3z-tridecadiene-5,7,9,11-tetrayne C=C/C=C(C)\C#CC#CC#CC#CC 0 SMIT17980 cf_2841 TCMID_I_21589 itcm_i_10445 10446 batatasin ii 85806015 COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC 2 SMIT14440 TCMID_I_2164 itcm_i_10446 10447 ergosta-7,22-dien-3Β-yl palmitate CCCCCCCCCCCCCCC(OO[C@H]1C[C@@H](CC=C2[C@@H]3CC[C@]4(C)[C@H]2CC[C@@H]4[C@@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC1)=C 0 SMIT13544 MOL012814 itcm_i_10447 10448 sevcoridinine 60269-68-3 CC5CCC(/C=C/C3CCC4C2CC(O)C1CC(O)CCC1(C)C2CCC34C)N(C)C5 0 SMIT11255 MOL010190 itcm_i_10448 10449 (3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 2364-23-0 5283638 CHEMBL252365 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C 0 SMIT07192 MOL005433 itcm_i_10449 10450 ganode-8-en-ricacid d SMIT15464 TCMID_I_8152 itcm_i_10450 10451 (-)-oplopanone 1911-78-0 10466745 CHEMBL4097977 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O 0 SMIT03558 MOL001080 itcm_i_10451 10452 cynatroside,a CO[C@@H]7C[C@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@H]4C/C3=C/C[C@@H]2C(=O)C(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)C[C@H]5OC)C[C@H]6O)O[C@H](C)[C@H]7O 1 SMIT08456 TCMID_I_29400 MOL006916 itcm_i_10452 10453 zinc oxide TCMID_I_32682 itcm_i_10453 10454 schizonepetoside e 46173963 CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT12711 cf_3418 TCMID_I_19492 MOL011867 itcm_i_10454 10455 kadsuric acid 62393-88-8 5384417 CHEMBL1976802 C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C 0 SMIT11595 TCMID_I_33298 MOL010566 itcm_i_10455 10456 dehydrodihydroionone 20483-36-7 577126 CC1=C(C(CC=C1)(C)C)CCC(=O)C CC1=C(C(CC=C1)(C)C)CCC(=O)C 0 SMIT13085 MOL012314 itcm_i_10456 10457 box 65-85-0 243 CHEMBL541 C1=CC=C(C=C1)C(=O)O C1=CC=C(C=C1)C(=O)O 1 SMIT02866 MOL000219 itcm_i_10457 10458 gibberellin a44 36434-15-8 5460372 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O CC12CCCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)COC2=O 0 SMIT03789 MOL001351 itcm_i_10458 10459 daurieine SMIT01829 TCMID_I_23617 itcm_i_10459 10460 euphoscopin c 15628016 CHEMBL506068 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C4=CC=CC=C4)\C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C 2 SMIT14056 TCMID_I_7619 MOL013405 itcm_i_10460 10461 (1s,4ar,8ar)-7-isopropylidene-1,4a-dimethyl-1-decalinol 473-04-1 5318734 CC(=C1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O)C)C CC(=C1CCC2(CCCC(C2C1)(C)O)C)C 0 SMIT06228 MOL004282 itcm_i_10461 10462 xls 58-86-6 644160 CHEMBL1236821 C([C@H]([C@@H]([C@H](C=O)O)O)O)O C(C(C(C(C=O)O)O)O)O 0 SMIT03028 MOL000420 itcm_i_10462 10463 martynoside_qt 67884-12-2 5319292 CHEMBL503531 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O 2 SMIT09171 MOL007801|MOL007826 itcm_i_10463 10464 isocolumbin 471-54-5 24721165 C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 1 SMIT08062 TCMID_I_11335 MOL006448 itcm_i_10464 10465 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one 52601-05-5 6251270 CHEMBL460618 CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)C CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=CC=C2)O)C 2 SMIT08193 MOL006600 itcm_i_10465 10466 lipo-14-o-anisoylbikhaconine SMIT16314 TCMID_I_12892 itcm_i_10466 10467 1,6-dimethylnaphthalene 575-43-9 11328 CHEMBL363803 CC1=CC2=CC=CC(=C2C=C1)C CC1=CC2=CC=CC(=C2C=C1)C 2 SMIT07334 MOL005605 itcm_i_10467 10468 2,3,4,7-tetramethoxyphenanthrene 97399-69-4 11437978 CHEMBL73252 COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC 3 SMIT07468 MOL005756 itcm_i_10468 10469 quercetin-3-o-[(6-o-feruloyl)-Β-d-glucopyra-nosyl-(1?)-Β-d-galactopyranoside] 44584780 CHEMBL503795 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O 4 SMIT17398 TCMID_I_18339 itcm_i_10469 10470 4,24-methyllophenol 1106-35-0 [H][C@@]1/2CC[C@]([H])([C@H](C)CCC(C)C(C)C)[C@@]1(C)CC[C@@]3([H])C2=C/C[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]34C 0 SMIT10735 MOL009635 itcm_i_10470 10471 demethylte trandrine 102148207 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC 4 SMIT02146 TCMID_I_24464 itcm_i_10471 10472 tracheloside TCMID_I_21477 itcm_i_10472 10473 glycoside h2_qt CCCC[C@@H]1OC(=O)/C2=C1/CCC(C)CC2 0 SMIT07380 MOL005654 itcm_i_10473 10474 (7s,8r)-dihydro-3'-hydroxy-8-hydroxy-methyl-7-(4-hydroxy-3-methoxyphenyl)-1'-benzofuranpropanol 75775-36-9 11210164 CHEMBL3358859 COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O 2 SMIT15074 TCMID_I_5635 itcm_i_10474 10475 beta-hydroxy-alpha-methylene-gamma-butyllactone SMIT19257 TCMID_I_31233 itcm_i_10475 10476 campneoside 95519-12-3 5315651 CHEMBL450295 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O 2 SMIT07611 TCMID_I_29403 MOL005919|MOL006674 itcm_i_10476 10477 rhamnazin-3-glucoside 20486-38-8 44259611 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 3 SMIT02972 MOL000352 itcm_i_10477 10478 (2r)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol 93673-81-5 5319201 CHEMBL2331642 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O 2 SMIT09812 MOL008539 itcm_i_10478 10479 allyloxybenzene 1746-13-0 74458 C=CCOC1=CC=CC=C1 C=CCOC1=CC=CC=C1 1 SMIT11771 MOL010775 itcm_i_10479 10480 (+)-1-hydroxypinoresinol-4'-o-Β-d-glucopyra noside 21591950 CHEMBL479730 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT15902 TCMID_I_10653 itcm_i_10480 10481 3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]-soyasapogenol b_qt 82793-03-1 158254 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09205 MOL007846 itcm_i_10481 10482 trans-2-heptenal TCMID_I_35846 itcm_i_10482 10483 taurochenideixycholicacid C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10761 MOL009666 itcm_i_10483 10484 1,3,6-trigalloyl-beta-glucose 124708122 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT19513 TCMID_I_32109 itcm_i_10484 10485 glehlinoside c 402565-04-2 10007781 COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)O)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O 2 SMIT15603 TCMID_I_8546 itcm_i_10485 10486 handelin chrysanthelide 35013-09-3 COc4ccc(c3cc(=O)c2c(O)c([C@@H]1O[C@H](CO)CC[C@H]1O)c(O)cc2o3)cc4 3 SMIT10133 MOL008928 itcm_i_10486 10487 4-nitrophenyl Α-d-mannopyranoside_qt 9025-42-7 32051 CHEMBL1236970 [Zn+2] [Zn+2] 0 SMIT12002 MOL011047 itcm_i_10487 10488 isopropyl ethyl ether 625-54-7 12256 CCOC(C)C CCOC(C)C 0 SMIT13578 MOL012850 itcm_i_10488 10489 militarin 58139-23-4 171638 CHEMBL3902831 CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT09328 MOL007989 itcm_i_10489 10490 zigu一glucoside i_qt 35286-58-9 71609288 CHEMBL4060751 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O 0 SMIT08162 MOL006558 itcm_i_10490 10491 licochalcone g 49856081 CHEMBL1644931 CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC)O CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC)O 2 SMIT06697 MOL004848 itcm_i_10491 10492 xenylamin 92-67-1 7102 CHEMBL44201 C1=CC=C(C=C1)C2=CC=C(C=C2)N C1=CC=C(C=C1)C2=CC=C(C=C2)N 2 SMIT06609 MOL004750 itcm_i_10492 10493 hbr 10035-10-6 260 CHEMBL1231461 Br Br 0 SMIT12444 MOL011564 itcm_i_10493 10494 (3e)-3-butylidene-7-hydroxy-2-benzofuran-1-one 103659-69-4 442509 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT09597 MOL008287 itcm_i_10494 10495 hellicoside 132278-04-7 5281778 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O C1=CC(=C(C=C1C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCC(C4=CC(=C(C=C4)O)O)O)CO)O)O 2 SMIT09172 cf_1251 TCMID_I_9330 MOL007804 itcm_i_10495 10496 daturameteloside j CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT12400 MOL011515 itcm_i_10496 10497 8-hydroxycadalene 14107524 CC1=C2C(=CC(=CC2=C(C=C1)C(C)C)C)O CC1=C2C(=CC(=CC2=C(C=C1)C(C)C)C)O 2 SMIT06267 MOL004330 itcm_i_10497 10498 (3as,7r,7ar)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1h-indene-4-carbaldehyde 10397152 CHEMBL470663 C1C[C@@H]2[C@H](C1)C(=CC[C@H]2O)C=O 0 SMIT02772 MOL000101 itcm_i_10498 10499 ga69 C=C1C[C@]26C[C@H]1[C@H](O)C[C@H]2[C@@]35CC4(C[C@@](C)(C(=O)O3)[C@@H]45)C6C(=O)O 0 SMIT03795 TCMID_I_26380 MOL001357 itcm_i_10499 10500 licochalcone c 144506-14-9 9840805 CHEMBL141207 CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC=C(C=C2)O)O)C CC(=CCC1=C(C=CC(=C1OC)C=CC(=O)C2=CC=C(C=C2)O)O)C 2 SMIT06691 TCMID_I_12762 MOL004842 itcm_i_10500 10501 2-methylpentadecane 1560-93-6 15267 CCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCC(C)C 0 SMIT05214 TCMID_I_32698 MOL003080 itcm_i_10501 10502 blestrianol a 14863073 CHEMBL185178 COC1=C2C(=C(C(=C1)O)C3=C(C=C4CCC5=C(C4=C3OC)C=CC(=C5)O)O)CCC6=C2C=CC(=C6)O COC1=C2C(=C(C(=C1)O)C3=C(C=C4CCC5=C(C4=C3OC)C=CC(=C5)O)O)CCC6=C2C=CC(=C6)O 4 SMIT07489 TCMID_I_2505 MOL005777 itcm_i_10502 10503 2-benzyl-2-isopropenylmalononitrile 69564-95-0 561221 CC(=C)C(CC1=CC=CC=C1)(C#N)C#N CC(=C)C(CC1=CC=CC=C1)(C#N)C#N 1 SMIT10784 MOL009694 itcm_i_10503 10504 gardenone 45094293 CCO[C@H]1[C@H]2CC(=O)CC([C@@H]2CO1)(C)C CCOC1C2CC(=O)CC(C2CO1)(C)C 0 SMIT06453 cf_6153 TCMID_I_8229 MOL004553 itcm_i_10504 10505 Β-humulene 116-04-1 C/C1=C/CC(C)(C)\C=C\CC(=C)CCC1 0 SMIT00504 TCMID_I_9669 MOL002451 itcm_i_10505 10506 1-nonanal TCMID_I_35849 itcm_i_10506 10507 sinapaldehyde glucoside 154461-65-1 25244544 COC1=CC(=CC(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC=O 1 SMIT08281 TCMID_I_19895 MOL006712 itcm_i_10507 10508 [5-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate 11503965 COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT06129 MOL004165 itcm_i_10508 10509 [(2r)-2-[[[(2r)-2-(benzoylamino)-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate 94079-81-9 6442411 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O 2 SMIT13848 MOL013156 itcm_i_10509 10510 cycloartanolacetate COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10749 MOL009652 itcm_i_10510 10511 oroselol 1891-25-4 160600 CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 3 SMIT10450 TCMID_I_16202 MOL009298 itcm_i_10511 10512 shionoside b CC2(C)[C@@H]1CC[C@@H](C1)[C@@H]2CO[C@@H]4O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O 0 SMIT17704 cf_6256 TCMID_I_19817 MOL010476 itcm_i_10512 10513 a. stricta miq. SMIT18330 TCMID_I_23312 itcm_i_10513 10514 vitex-in SMIT18401 TCMID_I_23625 itcm_i_10514 10515 (+)-lupanine 550-90-3 91471 CHEMBL459396 C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O C1CCN2CC3CC(C2C1)CN4C3CCCC4=O 0 SMIT08214 MOL006628 itcm_i_10515 10516 poststerone 10162-99-9 441835 CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O 0 SMIT13068 TCMID_I_17727 MOL012295 itcm_i_10516 10517 torachrysone,8-o-beta-d-gentiobioside C/C1=C/C=C(C(C)C)\CC/C(C)=C\CC/C(C)=C/CC1 0 SMIT08101 TCMID_I_28424 MOL006493 itcm_i_10517 10518 heptadecane,3-methyl 6418-44-6 94321 CCCCCCCCCCCCCCC(C)CC CCCCCCCCCCCCCCC(C)CC 0 SMIT07265 MOL005518 itcm_i_10518 10519 (r,7e,11z,13z)-10-hydroxyhexadeca-7,11,13-trienoic acid 87950-77-4 OC(CCCCC/C=C/C[C@@H](O)/C=C\C=C\CC)=O 0 SMIT12615 MOL011758 itcm_i_10519 10520 (1s,4as,5r,7as)-5-hydroxy-7-methylol-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid 18842-99-4 21602023 CHEMBL459415 C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT04036 MOL001656 itcm_i_10520 10522 quercetin,3-o-glucoside 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT02779 TCMID_I_28592 MOL000109 itcm_i_10522 10523 euglobal- ia1 442511 CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C 1 SMIT18958 TCMID_I_25741 itcm_i_10523 10524 (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone 52591-10-3 11311158 CHEMBL443689 C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O 2 SMIT10265 MOL009084 itcm_i_10524 10525 artemetin 479-90-3 5320351 CHEMBL225700 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC 3 SMIT07016 TCMID_I_24616 MOL005229 itcm_i_10525 10526 apigenin-6-c-rha-8-c-glu C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08877 TCMID_I_28143 MOL007439 itcm_i_10526 10527 asparaside a_qt CO[C@]5(CC[C@@H](C)O)O[C@H]4CC3C2CCC1NC[C@H](O)CC[C@@]1(C)C2CC[C@@]3(C)[C@H]4[C@@H]5C 0 SMIT05903 MOL003901 itcm_i_10527 10528 orobanchoside_qt 61276-16-2 44593361 CHEMBL451273 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)O 2 SMIT09194 MOL007835 itcm_i_10528 10529 3Β-p-hydroxybenzoyldehydrotumulosicacid 15391339 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C5=CC=C(C=C5)O)C)C)C)O)C(=O)O 1 SMIT15813 TCMID_I_9822 itcm_i_10529 10530 (e,5s,6s)-5-acetoxy-6-[(3r,5r,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 104759-35-5 12444571 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12143 MOL011215 itcm_i_10530 10531 beta-curcumene 28976-67-2 14014430 CC1=CCC(=CC1)[C@H](C)CCC=C(C)C CC1=CCC(=CC1)C(C)CCC=C(C)C 0 SMIT04740 TCMID_I_30843 MOL002521 itcm_i_10531 10532 terthiophene 1081-34-1 65067 CHEMBL90017 C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3 C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3 3 SMIT04958 MOL002770 itcm_i_10532 10533 8-epi-loganic acid 82509-41-9 158144 CHEMBL1079678 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT05319 MOL003202 itcm_i_10533 10534 isobornyl isovalerate 7779-73-9 76957121 CC(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT06644 MOL004789 itcm_i_10534 10535 saikosaponin d 107793 CHEMBL3613719 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT06523 TCMID_I_19133 MOL004637 itcm_i_10535 10536 3'-(γ,γ-dimethylallyl)-kievitone C/C(C)=C/Cc3c(O)ccc([C@@H]2COc1c(C/C=C(C)/C)c(O)cc(O)c1C2=O)c3O 2 cf_2334 TCMID_I_6306 itcm_i_10536 10537 kaempherol-3-o-Α-l-(2',4'-di-e-p-coumaroyl)-rhamnoside CC5OC(Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)C(OC(=O)/C=C/c4ccc(O)cc4)C(O)[C@H]5OC(=O)/C=C/c6ccc(O)cc6 5 SMIT13345 MOL012602 itcm_i_10537 10538 5-[[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl]-2-methoxyphenol 1699-51-0 15548 CHEMBL1407 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC 2 SMIT10473 MOL009328 itcm_i_10538 10539 (e)-1,3-tridecadiene-5,7,9,11-tetrayne 124604-45-1 5352699 CC#CC#CC#CC#C/C=C/C=C CC#CC#CC#CC#CC=CC=C 0 SMIT04872 MOL002674 itcm_i_10539 10540 7Β,20,26-trihydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(4'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11386 MOL010327 itcm_i_10540 10541 2'-hydroxycinnamaldehyde 98373 C1=CC=C(C(=C1)C=CC=O)O 1 SMIT15819 TCMID_I_9907 itcm_i_10541 10542 oxidized aristolane b CC3CCC/C2=C/C(=O)C1[C@H](C1(C)C=O)C23C 0 SMIT13160 MOL012405 itcm_i_10542 10543 5-hydroxy-4-oxopentanoic acid 15925-30-1 10080438 C(CC(=O)O)C(=O)CO C(CC(=O)O)C(=O)CO 0 SMIT03278 MOL000747 itcm_i_10543 10544 beta-elemol 32142-08-8 20057139 CC(=C)[C@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O 0 SMIT07891 TCMID_I_29011 MOL006242 itcm_i_10544 10545 (2r,3s)-dihydro-2-(3',5'-dimethoxy-4'-hydroxyphenyl)-7-methoxy-5-acetyl-benzofuran COc3cc([C@@H]2Oc1c(OC)cc(C(C)=O)cc1[C@@H]2CO)cc(OC)c3O 2 cf_3538 itcm_i_10545 10546 lycoctonine 26000-17-9 441746 CHEMBL1242718 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO 0 SMIT07179 TCMID_I_13182 MOL005418 itcm_i_10546 10547 honokitriol C=CCc2cc(c1cc(C(O)C(O)CO)ccc1O)ccc2O 2 cf_7146 itcm_i_10547 10548 3beta,5-alkenyl-spirostol CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10646 MOL009526 itcm_i_10548 10549 (1r)-4-isopropenyl-1-methyl-1-cyclohex-3-enol 5319364 CC(=C)C1=CC[C@](CC1)(C)O 0 SMIT05006 MOL002831 itcm_i_10549 10550 dehydroandrographolide TCMID_I_4875 itcm_i_10550 10552 hederagenin 3-o-arabinoside 17184-21-3 441928 CHEMBL452911 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT04297 TCMID_I_31065 MOL001966 itcm_i_10552 10553 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone 15290461 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O 3 SMIT10326 MOL009159 itcm_i_10553 10554 phenethyl isovalerate 140-26-1 8792 CC(C)CC(=O)OCCC1=CC=CC=C1 CC(C)CC(=O)OCCC1=CC=CC=C1 1 SMIT04764 MOL002545 itcm_i_10554 10555 auraptene 495-02-3 1550607 CHEMBL307341 CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C 2 SMIT14082 TCMID_I_2010 MOL013434 itcm_i_10555 10556 13-cxyingenol 59053144 C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO)O 0 SMIT02280 TCMID_I_24755 itcm_i_10556 10557 3Α,21Β,22Α,28-tetrahydroxyolean-12-ene CC6(C)C[C@H]5/C3=C/C[C@H]2C1(C)CCC(O)C(C)(C)C1CCC24CC34CC(O)[C@]5(CO)C(O)C6O 0 SMIT12577 MOL011708 itcm_i_10557 10558 4Α-methyl-24-ethylcholesta-7,24-dienol SMIT16618 TCMID_I_14426 itcm_i_10558 10559 poriferasterol monoglucoside 19716-26-8 6440962 CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT08338 MOL006771 itcm_i_10559 10560 quinquenoside l11 C=C(C)/C=C/C[C@](C)(O[C@@H]1OC(COCOC[C@@H](O)[C@@H](O)[C@@H](C)O)[C@@H](O)C(O)[C@H]1O)C2CC[C@]6(C)C2[C@H](O)CC5[C@@]4(C)CCC(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@](C)(C)C4CC[C@]56C 0 cf_7009 itcm_i_10560 10561 (3r,4r)-3',7-dihydroxy-2',4'-dimethoxy-4-[(3r)-2',7-dihydroxy-4'-methoxyisoflavan-5'-yl]isoflavan COc6ccc(C2COc1cc(O)ccc1[C@@H]2c5cc(C4COc3cc(O)ccc3C4)c(O)cc5OC)c(OC)c6O 4 SMIT05134 MOL002988 itcm_i_10561 10562 9-hydroxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one 21826766 CHEMBL1934070 CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O)C 3 SMIT07509 MOL005801 itcm_i_10562 10563 3-o-laminaribiosylplatycodigenin methyl ester O=C(/C=C\C\1=C\CC(O)/C=C1)NCCCCN(CCCNC(=O)/C=C\C2\C=C/C(O)=C\C2)C(=O)/C=C\C3\C=C/C(O)=C\C3 0 SMIT07695 MOL006014 itcm_i_10563 10564 1-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl]ethoxycarbonyl-7,8-dihydrox-1,2-dihydronaphthalene COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C4=C/c2ccc(O)c(O)c2C(C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)C4c5ccc(O)c(O)c5 4 SMIT12495 MOL011623 itcm_i_10564 10565 2-(4-methylphenyl)indolizine 7496-81-3 346948 CC1=CC=C(C=C1)C2=CN3C=CC=CC3=C2 CC1=CC=C(C=C1)C2=CN3C=CC=CC3=C2 3 SMIT13597 MOL012871 itcm_i_10565 10566 cynanoside,r2 CO[C@H]7C[C@H](O[C@H]6COC(O[C@@H]5CO[C@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)C(C)(c1ccoc1C)CCC2[C@]3(C)[C@@H](O)C4=O)C[C@@H]5OC)C[C@H]6OC)OC[C@H]7O 1 SMIT08449 TCMID_I_28703 MOL006909 itcm_i_10566 10567 bergamotene (z,.alpha.,cis) 13474-59-4 6429302 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C CC1=CCC2CC1C2(C)CCC=C(C)C 0 SMIT12082 MOL011148 itcm_i_10567 10568 jioglutin b CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT05736 TCMID_I_11871 MOL003706 itcm_i_10568 10569 thalifaberine 88313-32-0 159246 CHEMBL498913 CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC 4 SMIT10035 MOL008813 itcm_i_10569 10570 3-butylidene-phalide 62368 CCCC=C1C2=CC=CC=C2C(=O)O1 1 SMIT14535 TCMID_I_2797 itcm_i_10570 10571 gypsogenin 639-14-5 92825 CHEMBL2386825 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT11071 TCMID_I_9182 MOL009992 itcm_i_10571 10572 alismol 87827-55-2 15934381 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1 CC(C)C1=CC2C(CCC2(C)O)C(=C)CC1 0 cf_6053 TCMID_I_888 itcm_i_10572 10573 chelidimerine 39110-99-1 190990 CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 6 SMIT03887 TCMID_I_30764 MOL001479 itcm_i_10573 10574 heptan-3-on 106-35-4 7802 CCCCC(=O)CC CCCCC(=O)CC 0 SMIT06494 MOL004604 itcm_i_10574 10575 malvidin 643-84-5 69512 CHEMBL592005 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] 3 SMIT03087 TCMID_I_13449 MOL000499 itcm_i_10575 10576 abridin 73030-56-5 5813717 CHEMBL73822 CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)/C=C/CO 1 SMIT00712 TCMID_I_12 MOL007683 itcm_i_10576 10577 3-o-(2e,4 e-decadienoyl)-20-deoxyingenol 11225433 CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C 0 SMIT14917 TCMID_I_4822 itcm_i_10577 10578 (3r,8s,9s,10s,13r,14r,17r)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3,10,13-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT12234 MOL011312 itcm_i_10578 10579 flazin 100041-05-2 5377686 CHEMBL1822160 C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O 4 SMIT10447 TCMID_I_7823 MOL009295 itcm_i_10579 10580 luteolin TCMID_I_13130 MOL000006 itcm_i_10580 10581 2-methylquinolin-6-ol 613-21-8 594395 CC1=NC2=C(C=C1)C=C(C=C2)O CC1=NC2=C(C=C1)C=C(C=C2)O 2 SMIT05103 MOL002954 itcm_i_10581 10582 fernene 1615-99-2 441679 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCCC5(C)C)C)C)C)C 0 SMIT10263 TCMID_I_24411 MOL009082 itcm_i_10582 10583 cucurbita-5,24-dienol 35012-08-9 14543446 CHEMBL497823 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)O)C)C)C 0 SMIT09248 MOL007892|MOL009877 itcm_i_10583 10584 9α-hydroxysophoramine O=c2cccc1[C@H]3C[C@H](O)CN4CCC[C@@H](Cn12)[C@@H]34 1 cf_3575 TCMID_I_10713 itcm_i_10584 10585 reptoside 53839-03-5 44584096 CHEMBL518538 CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C CC(=O)OC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C 0 cf_2194 TCMID_I_18613 MOL007769 itcm_i_10585 10586 fustin 20725-03-5 5317435 CHEMBL470267 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 SMIT13966 cf_6438 TCMID_I_30989 MOL013296 itcm_i_10586 10587 trehalose(alpha:alpha) 99-20-7 91696341 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT19507 TCMID_I_32082 itcm_i_10587 10588 carthamin-precursor O=C(O)[C@H](C/C3=C(O)/[C@@](O)(CC1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/C(O)=C(C(=O)/C=C\c2ccc(O)cc2)\C3=O)/C6=C(O)/C(O)(C[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)/C(O)=C(C(=O)/C=C/c5ccc(O)cc5)\C6=O 2 SMIT04966 MOL002779 itcm_i_10588 10589 patuletin-3-o-[b-d-glucopyranosyl-(1-3)-2-o-e-caffeoyl-b-d-glucopyranosyl-(1-6)-b-d-glucopyranoside_qt O=c3c(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(/C2=C/C=C(O)\CC2)oc4cccc(O)c34 2 SMIT08049 MOL006433 itcm_i_10589 10590 wln: g1r 100-44-7 7503 CHEMBL498878 C1=CC=C(C=C1)CCl C1=CC=C(C=C1)CCl 1 SMIT05605 MOL003550 itcm_i_10590 10591 myrrhone 71349601 C[C@H]1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1 CC1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1 2 SMIT03462 TCMID_I_30135 MOL000976 itcm_i_10591 10592 (1s)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde 432-24-6 94143 CC1=CCCC(C1C=O)(C)C CC1=CCCC(C1C=O)(C)C 0 SMIT09923 MOL008681 itcm_i_10592 10593 beta-methoxylacteoside CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT08245 TCMID_I_30530 MOL006671 itcm_i_10593 10594 aspartame 22839-47-0 134601 itcm_i_10594 10595 bicyclo(3.2.1)oct-3-ene-2,8-dione, 7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-(2-propenyl)-, (1r-(6-endo,7-exo))- 149560-83-8 3083438 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC 1 SMIT02943 MOL000319 itcm_i_10595 10596 shogasulfonicacid c 101232217 C1=CC(=C(C=C1CCC(CC(=O)CCC2=CC(=C(C=C2)O)O)S(=O)(=O)O)O)O 2 SMIT17708 TCMID_I_19835 itcm_i_10596 10597 ethyl succinate 123-25-1 31249 CHEMBL369243 CCOC(=O)CCC(=O)OCC CCOC(=O)CCC(=O)OCC 0 SMIT12243 MOL011321 itcm_i_10597 10598 9-octylheptadecane 7225-64-1 292286 CCCCCCCCC(CCCCCCCC)CCCCCCCC CCCCCCCCC(CCCCCCCC)CCCCCCCC 0 SMIT10747 MOL009648 itcm_i_10598 10599 trans-1,7-diphenyl-1-hepten-5-ol 44560846 CHEMBL461017 C1=CC=C(C=C1)CC[C@H](CC/C=C/C2=CC=CC=C2)O 2 SMIT01179 TCMID_I_25821 MOL000237 itcm_i_10599 10600 isocnidilide 3553-29-5 12315453 CCCC[C@H]1[C@H]2CCCC=C2C(=O)O1 CCCCC1C2CCCC=C2C(=O)O1 0 SMIT16013 TCMID_I_11333 itcm_i_10600 10601 daturameteline l CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12388 MOL011503 itcm_i_10601 10602 hepanal 111-71-7 8130 CHEMBL18104 CCCCCCC=O CCCCCCC=O 0 SMIT03428 MOL000935 itcm_i_10602 10603 pka 628-02-4 12332 CHEMBL1523958 CCCCCC(=O)N CCCCCC(=O)N 0 SMIT11853 MOL010879 itcm_i_10603 10604 solamargine_qt C[C@@H]1CCC6(NC1)O[C@@H]5C[C@H]4C3CC[C@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H]6C 0 SMIT08401 MOL006852 itcm_i_10604 10605 pana 90-30-2 7013 CHEMBL170408 C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32 C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32 3 SMIT07540 MOL005840 itcm_i_10605 10606 mimengoside,f_qt CC5(C)CC[C@]4(CO)[C@@H](O)C[C@]3(C)/C(=C\C=C/2[C@@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@@]23C)C4C5 0 SMIT08265 MOL006693 itcm_i_10606 10607 brucinen-oxide 17301-81-4 21123938 COC1=C(C=C2C(=C1)[C@]34CC[N@@+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC 1 SMIT14508 TCMID_I_2679 itcm_i_10607 10608 aster saponin c C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11494 MOL010443 itcm_i_10608 10609 vitamin k TCMID_I_23288 itcm_i_10609 10610 (2e)-2-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial 104263-85-6 [H][C@@]12CCC(=C)[C@H](C/C=C(C=O)\CC=O)[C@@]1(C)CCCC2(C)C 0 SMIT10485 MOL009340 itcm_i_10610 10611 2,2,3,3-tetramethylcyclopropanemethanol 2415-96-5 544179 CC1(C(C1(C)C)CO)C CC1(C(C1(C)C)CO)C 0 SMIT12541 MOL011670 itcm_i_10611 10612 2,3,4-trimethylhexane 921-47-1 13533 CCC(C)C(C)C(C)C CCC(C)C(C)C(C)C 0 SMIT07544 TCMID_I_21947 MOL005844 itcm_i_10612 10613 piperanine 23512-46-1 5320618 CHEMBL256218 C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3 1 SMIT05032 TCMID_I_17425 MOL002861 itcm_i_10613 10614 duartin 101311-04-0 127790 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O 2 SMIT05127 MOL002981 itcm_i_10614 10615 2-tetradecenoic acid 39525-69-4 5282738 CHEMBL4277587 CCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCC=CC(=O)O 0 SMIT07622 TCMID_I_27606 MOL005934 itcm_i_10615 10616 6''-o-p-hydroxybenzoyliridin 10897544 COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=C(C=C5)O)O)O)O 4 SMIT15814 TCMID_I_9825 itcm_i_10616 10617 aids070764 106518-62-1 471007 C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CCC=C(CO)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12159 MOL011231 itcm_i_10617 10618 iristectorigenin (9ci) 86849-77-6 5488781 CHEMBL486825 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O 3 SMIT05782 MOL003758 itcm_i_10618 10619 cyclopamine 4449-51-8 442972 CHEMBL254129 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 0 SMIT10216 TCMID_I_4521 MOL009027 itcm_i_10619 10620 picraquassioside a 85502992 COC1=C2C=COC2=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O COC1=C2C=COC2=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT17215 TCMID_I_17283 itcm_i_10620 10621 decylene 872-05-9 13381 CHEMBL3187990 CCCCCCCCC=C CCCCCCCCC=C 0 SMIT06621 MOL004764 itcm_i_10621 10622 lucidumol a 217476-73-8 475410 CHEMBL1917739 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12213 TCMID_I_13046 MOL011290 itcm_i_10622 10623 longicyclene 1137-12-8 564934 CC1(CCCC2(C3C1C4C2(C4C3)C)C)C CC1(CCCC2(C3C1C4C2(C4C3)C)C)C 0 SMIT05617 TCMID_I_26112 MOL003565 itcm_i_10623 10624 morusin-4-glucoside C/C(C)=C\Cc5c(c2ccc(O[C@H]1OC(CO)C(O)C(O)C1O)cc2O)oc4c3/C=C\C(C)(C)Oc3cc(O)c4c5=O 3 SMIT13455 MOL012721 itcm_i_10624 10625 6-hydroxykynurenate 3778-29-8 440752 C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O 2 SMIT12452 MOL011573 itcm_i_10625 10626 14-o-anisoylneoline 12068477 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)COC 1 SMIT14317 TCMID_I_1292 itcm_i_10626 10627 methyl-n-nonylketone 112-12-9 8163 CHEMBL1236582 CCCCCCCCCC(=O)C CCCCCCCCCC(=O)C 0 SMIT16684 TCMID_I_14615 itcm_i_10627 10628 mogroside Ⅱa1 COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11202 MOL010132 itcm_i_10628 10629 caseanidine 40141-47-7 12302492 COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)OC)C=C1)O COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)OC)C=C1)O 2 SMIT06154 MOL004192 itcm_i_10629 10630 cheilanthifoline 483-44-3 440582 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O 2 SMIT10318 TCMID_I_3494 MOL009149 itcm_i_10630 10631 3-butyl-phthalide 61361 CHEMBL248594 CCCCC1C2=CC=CC=C2C(=O)O1 1 SMIT14538 TCMID_I_2803 itcm_i_10631 10632 7-epicephalomannine 44445494 CHEMBL400128 C/C=C(/C)\C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O 2 SMIT15254 TCMID_I_6867 MOL011049 itcm_i_10632 10633 3-o-[Β-d-glucopyranosyl(1?)Β-d-glucuropyranosyl]-29-o-[Β-d-glucopyranosyl(1?)-Β-d-glucopyranosyl]azukisapogenol 82801-39-6 101942167 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT09212 MOL007853 itcm_i_10633 10634 kaempferol-3-o-beta-d-rutinoside 19895-95-5 5282155 CHEMBL2032411 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT04950 TCMID_I_27821 MOL002762 itcm_i_10634 10635 3-methylanthralin 491-59-8 10288 CHEMBL2135835 CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O CC1=CC2=C(C(=C1)O)C(=C3C(=C2)C=CC=C3O)O 3 SMIT10129 MOL008923 itcm_i_10635 10636 alpinolide peroxide 103425-26-9 CC(C)C/C1=C/C(=O)O[C@@]13OO[C@](C)(O)[C@@H]2CC[C@H](C)[C@@H]23 0 SMIT02886 MOL000243 itcm_i_10636 10637 1-cis,5-cis germacrone 5317571 CHEMBL3309453 C/C/1=C/CC(=C(C)C)C(=O)C/C(=C\CC1)/C 0 SMIT15532 TCMID_I_8344 itcm_i_10637 10638 (z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 21849-70-7 5281222 CHEMBL128000 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O 2 SMIT03059 MOL000460 itcm_i_10638 10639 l-()-2,3-butanediol 19132-06-0 439888 C[C@@H]([C@H](C)O)O CC(C(C)O)O 0 SMIT08931 MOL007516 itcm_i_10639 10640 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 14189384 CHEMBL510111 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O 0 SMIT08135 MOL006531 itcm_i_10640 10641 lucidenicacid lw1 SMIT16358 TCMID_I_13032 itcm_i_10641 10642 acetic acid [(1r,5s,6r,7r,8r)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] ester 149438-61-9 3083437 CHEMBL594049 C[C@@H]1[C@H]([C@H]2[C@@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC CC1C(C2C(C1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC 1 SMIT02944 MOL000320 itcm_i_10642 10643 isobutyryl shikonin 479500 CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16005 TCMID_I_11297 MOL003616 itcm_i_10643 10644 ginsenoside la_qt 123617-34-5 130009 CC(=C[C@H]1C[C@]([C@H]2CC[C@]3(C2[C@H](O1)C[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CC1CC(C2CCC3(C2C(O1)CC4C3CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT07100 MOL005324 itcm_i_10644 10645 rehmannioside itcm_i_10645 10646 leoheteronin b 11370504 CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=CCOC3=O CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=CCOC3=O 0 SMIT16265 TCMID_I_12623 itcm_i_10646 10647 cordiline 97745-01-2 [H][C@]12CCCC[C@]1(C)/C6=C(CC2)/[C@]5([H])CC[C@]4([H])[C@@H](C)[C@]3([H])CC[C@@H](C)CN3C[C@@]4([H])[C@]5([H])[C@@H]6C=O 0 SMIT11244 MOL010176 itcm_i_10647 10648 3-o-[bis-α-l-rhamnopyranosyl-(1->2 and 1->4)-β-d-glucopyranosyl]-22r,25r-spirost-5-ene-3β,20α-diol C[C@@H]1CC[C@@]9(OC1)O[C@H]8C[C@H]7[C@@H]6C/C=C\5C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8C9(C)O 0 cf_3186 itcm_i_10648 10649 isobutyryl chloride 79-30-1 62325 CC(C)C(=O)Cl CC(C)C(=O)Cl 0 SMIT09505 MOL008186 itcm_i_10649 10650 cynatratoside f,glaucoside h SMIT02454 TCMID_I_23714 itcm_i_10650 10651 benzoylnapelline 198126-85-1 3075701 CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)C56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)OC(=O)C7=CC=CC=C7)C CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC(=O)C7=CC=CC=C7)C 1 SMIT04655 MOL002410 itcm_i_10651 10652 gemin d 84744-46-7 471119 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT07295 TCMID_I_27481 MOL005552|MOL009102 itcm_i_10652 10653 2-phenylbutenal 4411-89-6 6429333 C/C=C(/C=O)\C1=CC=CC=C1 CC=C(C=O)C1=CC=CC=C1 1 SMIT13119 MOL012356 itcm_i_10653 10654 soyasponin? O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT07627 MOL005939|MOL005942 itcm_i_10654 10655 nsc710352 399493 CHEMBL465204 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C 0 SMIT11140 MOL010069 itcm_i_10655 10656 taibairubescensin b 102237436 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(C3)O)(C)C)OC(=O)C)O)C)C(=O)C2=C 0 cf_2092 TCMID_I_20607 itcm_i_10656 10657 aklavinon 16234-96-1 159776 CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O 2 SMIT10692 MOL009577 itcm_i_10657 10658 sanjoinine d 44566617 CHEMBL463694 CC(C)C[C@H]1C(=O)NC[C@@H](C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C)OC CC(C)CC1C(=O)NCC(C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C)OC 2 SMIT17569 TCMID_I_19276 MOL001535 itcm_i_10658 10659 triptofordin a C[C@]1(C)OC35CC1CC(OC(=O)/C=C/c2ccccc2)[C@]3(C)C(OC(=O)c4ccccc4)CCC5(C)O 2 cf_7074 TCMID_I_21982 itcm_i_10659 10660 amyl hexoate 540-07-8 10886 CHEMBL3187784 CCCCCC(=O)OCCCCC CCCCCC(=O)OCCCCC 0 SMIT11329 MOL010270 itcm_i_10660 10661 zingibroside r1_qt 80930-74-1 10395524 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT13285 MOL012541 itcm_i_10661 10662 2-caren-10-al 556516 CC1(C2C1C=C(CC2)C=O)C CC1(C2C1C=C(CC2)C=O)C 0 SMIT05978 MOL003985 itcm_i_10662 10663 zinc01592387 2088/7/5 16399 CCC(C(=C)C)O CCC(C(=C)C)O 0 SMIT05055 MOL002887 itcm_i_10663 10664 methoxybrassinin 105748-60-5 3037463 CHEMBL2442575 CON1C=C(C2=CC=CC=C21)CNC(=S)SC CON1C=C(C2=CC=CC=C21)CNC(=S)SC 2 SMIT12021 TCMID_I_13854 MOL011069 itcm_i_10664 10665 (13e,17e,21e)-polypodo-13,17,21-triene-3,18-diol CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 0 SMIT03525 MOL001046 itcm_i_10665 10666 licoagroisoflavone 636883 CHEMBL1689288 CC(=C)[C@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O 3 SMIT06836 TCMID_I_12750 MOL005012 itcm_i_10666 10667 catalpol TCMID_I_3306 MOL002819 itcm_i_10667 10668 pharbiticacid c 21629992 CCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O 0 SMIT17153 TCMID_I_17029 itcm_i_10668 10669 (1s)-bornane-2,5-dione 6971265 C[C@]12CC(=O)[C@H](C1(C)C)CC2=O CC1(C2CC(=O)C1(CC2=O)C)C 0 SMIT08932 MOL007517 itcm_i_10669 10670 neocryptotanshinone ii 27468-20-8 15690458 CHEMBL1813345 CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 cf_1871 TCMID_I_15367 MOL007124 itcm_i_10670 10671 euphoscopin h 126239-88-1 [H][C@@]12CC(C)[C@H](OC(C)=O)CC(=O)C(C)(C)CC[C@H](C)[C@@H](OC(C)=O)[C@@]1(O)C[C@@H](C)[C@@H]2OC(=O)c3ccccc3 1 SMIT14061 MOL013410 itcm_i_10671 10672 [6]-gingediacetate 43615-75-2 5317587 CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C 1 SMIT15539 TCMID_I_8381 itcm_i_10672 10673 glucobrassicin_qt 4356-52-9 6602378 C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT04117 MOL001751 itcm_i_10673 10674 curculigosaponin l_qt [H][C@@]12/C=C(C(C)(C)O)\CC[C@](C)(O)[C@@]1([H])CC[C@@]2(C)O 0 SMIT06122 MOL004158 itcm_i_10674 10675 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy-5-methoxyphenyl)heptan-3-one 21577374 CHEMBL258427 COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O 2 SMIT15851 TCMID_I_10182 itcm_i_10675 10676 6-o-methyl catalpol_qt C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11965 MOL011006 itcm_i_10676 10677 alpha-linolenic acid TCMID_I_23145 itcm_i_10677 10678 7-dehydroavenasterol 23290-26-8 12795736 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT03772 MOL001333 itcm_i_10678 10679 deapio-platycodin-d C=C1CCC(C(=C)O)CC1 0 SMIT07705 MOL006024 itcm_i_10679 10680 deacylbrownioside C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10602 TCMID_I_4793 MOL009478 itcm_i_10680 10681 gomphrenin i_qt 17008-59-2 6096868 C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 SMIT10179 MOL008981 itcm_i_10681 10682 2-methoxynaphthoquinone 2348-82-5 16871 CHEMBL106562 COC1=CC(=O)C2=CC=CC=C2C1=O COC1=CC(=O)C2=CC=CC=C2C1=O 1 SMIT06649 MOL004795 itcm_i_10682 10683 (2s,3s)-n-[(1s)-1-carbamoyl-3-methyl-butyl]-2-[[(2s)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide 107494-21-3 11135311 CC(C)C[C@@H](C(=O)N)NC(=O)[C@H]([C@H](C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C 2 SMIT03939 MOL001538 itcm_i_10683 10684 pingbeininoside 131984-90-2 131458 C[C@H]([C@H]1CCC(CN1C)(C)O)[C@H]2[C@@H](C[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O CC(C1CCC(CN1C)(C)O)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O 0 cf_4438 TCMID_I_17368 MOL010182 itcm_i_10684 10685 batatasin v 65817-45-0 12888722 CHEMBL3747112 COC1=CC(=CC(=C1OC)OC)CCC2=CC=CC=C2O COC1=CC(=CC(=C1OC)OC)CCC2=CC=CC=C2O 2 SMIT14443 TCMID_I_2167 itcm_i_10685 10687 trans-gondoic acid 62322-84-3 5282769 CCCCCCCC/C=C/CCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT03742 MOL001297 itcm_i_10687 10688 beta-sesquiphellandrene 20307-83-9 12315492 C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1 CC(CCC=C(C)C)C1CCC(=C)C=C1 0 SMIT10136 TCMID_I_25299 MOL008933 itcm_i_10688 10689 cycloeucalenol 469-39-6 101690 CHEMBL225634 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C 0 SMIT10750 cf_2657 TCMID_I_4490 MOL009653 itcm_i_10689 10690 protopine TCMID_I_17969 itcm_i_10690 10691 2'-northaliphylline 105418-70-0 [H][C@@]45Cc1ccc(cc1)Oc2cc(ccc2OC)C[C@@]7([H])c3c(cc(OC)c(O)c3Oc6cc(CCN4)c5cc6OC)CCN7C 4 SMIT10004 MOL008781 itcm_i_10691 10692 cirsiliol 34334-69-5 160237 CHEMBL72637 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC 3 SMIT08847 TCMID_I_3743 MOL007401 itcm_i_10692 10693 维生素a 445354 CHEMBL986 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C 0 SMIT18723 TCMID_I_24897 itcm_i_10693 10694 p-ethoxytoluene 622-60-6 73955 CCOC1=CC=C(C=C1)C CCOC1=CC=C(C=C1)C 1 SMIT12628 MOL011776 itcm_i_10694 10695 trigoneoside xa 10843471 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2997 TCMID_I_21658 itcm_i_10695 10696 p-menth-5-en-1,2-diol 26176656 CC(C)[C@@H]1C[C@H]([C@@](C=C1)(C)O)O 0 SMIT03739 TCMID_I_28954 MOL001294 itcm_i_10696 10697 3-o-α-l-rhamnopyranosyl (1->2)-α-larabinopyranosyl-3β,23-dihydroxylup-δ20(29)-en-28-oic-acid C=C(C)[C@@H]6CC[C@]7(C(=O)O)CC[C@]5(C)C(CC[C@@H]4[C@@]3(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@](C)(O)[C@@H]3CC[C@]45C)[C@@H]67 0 cf_571 itcm_i_10697 10698 1h-benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-3,3,5-trimethyl-9-methylene-,(4as-cis)- C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11923 MOL010960 itcm_i_10698 10700 digitolutein 477-86-1 160475 CC1=CC2=C(C(=C1O)OC)C(=O)C3=CC=CC=C3C2=O CC1=CC2=C(C(=C1O)OC)C(=O)C3=CC=CC=C3C2=O 2 SMIT04047 MOL001671 itcm_i_10700 10701 clemontanoside c 80666-65-5 44152888 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O)(C)C)C)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)OC8C(C(C(CO8)O)O)O)O)O)O 0 SMIT09148 MOL007773 itcm_i_10701 10702 methoxycinnamic acid 1081778-14-4 7021154 COC(=CC1=CC=CC=C1)C(=O)O COC(=CC1=CC=CC=C1)C(=O)O 1 SMIT02369 TCMID_I_24974 itcm_i_10702 10703 Δ7,22,25-stigmastatrienol-3-o-nonadecanoate COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11378 MOL010319 itcm_i_10703 10704 bisdehydrostemoninine b C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10521 MOL009382 itcm_i_10704 10705 1,3-dimethoxy-2-carboxyanthraquinone C[C@H](Br)C(=O)OCCc1ccccc1 1 SMIT07800 MOL006139 itcm_i_10705 10706 abrisaponin 1_qt C=CC[C@H]1C/C=C(C)\C1(C)C 0 SMIT05714 MOL003679 itcm_i_10706 10707 cosmossin SMIT01959 TCMID_I_23965 itcm_i_10707 10708 gossypetin-3-beta-d-(2-o-beta-d-glucopyranosidoglucopyranoside)-8-beta-d-glucopyranoside O=c5c(O[C@@H]2OC(CO[C@H]1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O)c(c3ccc(O)c(O)c3)oc6c(O[C@@H]4OC(CO)C(O)C(O)C4O)c(O)cc(O)c56 3 SMIT13187 TCMID_I_25635 MOL012435 itcm_i_10708 10709 6-methyl-1-thio-2,4-cyclohexadiene C[C@H]1/C=C\C=C/S1 0 SMIT16722 cf_1735 TCMID_I_14751 itcm_i_10709 10710 3,4-dimethylcyclopent-2-en-1-one 30434-64-1 121710 CC1CC(=O)C=C1C CC1CC(=O)C=C1C 0 SMIT11628 MOL010607 itcm_i_10710 10711 quercetin-3-l-arabinon-7-d-glucoside 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT03124 TCMID_I_31878 MOL000558 itcm_i_10711 10712 (3r,5s)-1,7-di(phenyl)heptane-3,5-diol 21637670 CHEMBL555128 C1=CC=C(C=C1)CC[C@H](C[C@H](CCC2=CC=CC=C2)O)O 2 SMIT02883 MOL000240 itcm_i_10712 10713 24240-05-9 24240-05-9 185559 CHEMBL486179 CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3 CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3 2 SMIT06184 MOL004226 itcm_i_10713 10714 (4r,4ar,6ar,6as,6br,8ar,10s,12as)-4,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14-dodecahydro-1h-picen-13-one 135308-91-7 [H][C@@]34CC[C@@]2(C)[C@]1(C)CC[C@]5(C)/C(=C1/CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C4(C)C)CC(C)(C)C[C@H]5O 0 SMIT09062 MOL007676 itcm_i_10714 10715 citric acid 77-92-9 311 C(C(=O)O)C(CC(=O)O)(C(=O)O)O C(C(=O)O)C(CC(=O)O)(C(=O)O)O 0 SMIT02661 TCMID_I_3766 MOL001456 itcm_i_10715 10716 rhodojaponiniii 26342-66-5 21151017 CHEMBL3763486 C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C 0 SMIT06943 MOL005142 itcm_i_10716 10717 smilagenin-3-o-[β-d-glucopyranosyl-(1->2)]-β-d-mannopyranoside C[C@@H]1CC[C@]8(OC1)OC7C[C@H]6[C@@H]5CC[C@@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C 0 cf_6132 itcm_i_10717 10718 isoguaiacin 78341-26-1 10314441 CHEMBL482239 C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)O)OC CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC 2 SMIT10403 MOL009243 itcm_i_10718 10719 dl-1-phenethylalcohol 98-85-1 7409 CHEMBL508917 CC(C1=CC=CC=C1)O CC(C1=CC=CC=C1)O 1 SMIT09937 MOL008700 itcm_i_10719 10720 linderane TCMID_I_12863 itcm_i_10720 10721 mogroside Ⅱb COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11204 MOL010134 itcm_i_10721 10722 stigmasta-7-en-3-ol C[C@@H](CC[C@H](C(C)C)CC)[C@@H](CC1)[C@]2(C)[C@@H]1C3=CC[C@@H](C[C@@H](O)CC4)[C@@]4(C)[C@H]3CC2 0 SMIT14016 MOL013359 itcm_i_10722 10723 23-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1->2)-o-[o-β-d-glucopyranosyl-(1->4)-β-d-glucopyranosyl-(1->4)]-α-l-arabinopyranosyl)oxy]lup-20(29)-en-28-oic acid 28-o-α-l-rhamnopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->6)-β-d-glucopyranosyl ester C=C(C)[C@@H]2CC[C@]1(CCC1=O)[C@H]2[C@H]9CC[C@@H]8[C@@]7(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]4O[C@@H](CO)[C@@H](OC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C7CC[C@@]8(C)[C@]9(C)O[C@@H]%12O[C@@H](CO[C@@H]%11O[C@@H](CO)[C@@H](O[C@@H]%10O[C@@H](C)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]%11O)[C@@H](O)[C@H](O)[C@@H]%12O 0 cf_564 itcm_i_10723 10724 kurarinol 855746-98-4 44563198 CHEMBL455667 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O 2 cf_3593 TCMID_I_12339 MOL006611 itcm_i_10724 10725 toralactone,9-o-[beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosyl-(1-6)-o-beta-dglucopyranoside] CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT08103 TCMID_I_28445 MOL006495 itcm_i_10725 10726 trigoneoside vb 102093311 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 cf_2995 TCMID_I_21656 itcm_i_10726 10727 deoxycholic acid 83-44-3 222528 CHEMBL406393 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 0 SMIT10064 TCMID_I_23208 MOL008845 itcm_i_10727 10728 paryriogenin a C1(=O)CC[C@@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3[C@](C[C@H]([C@H]12)C)(CC(=O)C(C3)(C)C)C(=O)O)C)C SMIT09344 MOL008006 itcm_i_10728 10729 isoeuphorbetin 50886-61-8 71438018 C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O 4 SMIT00598 TCMID_I_11419 MOL005231 itcm_i_10729 10730 amoxyethylene 5363-63-3 21459 CCCCCOC=C CCCCCOC=C 0 SMIT09653 MOL008346 itcm_i_10730 10731 isorengyol 101489-38-7 C1[C@@H](CC[C@](C1)(O)CCO)O 0 SMIT05428 MOL003342 itcm_i_10731 10732 thalicsimidine 19775-47-4 98473 CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC 2 SMIT10031 TCMID_I_21230 MOL008808 itcm_i_10732 10734 xylostosidine_qt O=C2/C1=C/O[C@H](O)C[C@@H]1C[C@@H]3SCCN23 0 SMIT05258 MOL003125 itcm_i_10734 10735 protodesgalactotigonin C[C@@H](CC[C@]9(O)O[C@H]8C[C@H]7[C@H]6CC[C@H]5C[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]5(C)[C@@H]6CCC7(C)C8[C@@H]9C)CO[C@@H]%10C[C@H](CO)[C@@H](C)[C@H](C)[C@H]%10C 0 SMIT17343 cf_1738 TCMID_I_17958 itcm_i_10735 10736 paederoside_qt 20547-45-9 442432 CHEMBL517133 CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT11625 MOL010604 itcm_i_10736 10737 echinatin 34221-41-5 6442675 CHEMBL141530 COC1=C(C=CC(=C1)O)/C=C/C(=O)C2=CC=C(C=C2)O COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O 2 SMIT06685 TCMID_I_6684 MOL004836 itcm_i_10737 10738 gypenoside xix2 C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CC/C=C(/CO)\C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT11022 MOL009942 itcm_i_10738 10739 1-(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 11163864 CHEMBL3911758 COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)O COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)O 3 SMIT07467 MOL005755 itcm_i_10739 10740 prosapogenin cp6 72629-76-6 15625347 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O 0 SMIT17335 TCMID_I_17932 itcm_i_10740 10741 24-hydroxy-11-deoxyglycyrrhetic acid C[C@H]2OCc1c(O)cccc1C2=O 1 SMIT06793 TCMID_I_31178 MOL004962 itcm_i_10741 10742 [(1s,4s)-4-isopropyl-1-cyclohex-2-enyl]methanol 19898-86-3 CC(C)[C@H]1CC[C@H](C=C1)CO 0 SMIT11785 MOL010793 itcm_i_10742 10743 (4ar,6ar,6as,6br,8ar,9s,10s,12ar,14bs)-10-hydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1h-picen-4-one 117210-14-7 656760 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT05690 MOL003651 itcm_i_10743 10744 3-nonanone 925-78-0 61235 CCCCCCC(=O)CC CCCCCCC(=O)CC 0 SMIT07449 TCMID_I_15679 MOL005730 itcm_i_10744 10745 benzenepropanol 122-97-4 31234 CHEMBL1606391 C1=CC=C(C=C1)CCCO C1=CC=C(C=C1)CCCO 1 SMIT05583 MOL003524 itcm_i_10745 10746 sylvestroside iii_qt O[C@H]1CC=C([C@H]([C@H]1CC)CC=O)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C1)C=CO[C@H]2O)C)C SMIT10468 MOL009323 itcm_i_10746 10747 abietatriene-3Β-ol 13996029 CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C 1 SMIT14092 TCMID_I_6 itcm_i_10747 10748 3,24-dioxo-friedelan-29-oicacid SMIT15190 TCMID_I_6467 itcm_i_10748 10749 picied SMIT18759 TCMID_I_25049 itcm_i_10749 10750 nerolidol-3-o-{Α-l-rhamnopyranosyl-(1?)-Α-l-rhamnopyranosyl-(1?)-[Α-l-rhamnopyra-nosyl-(1?)]-Β-d-glucopyranoside} SMIT16845 TCMID_I_15495 itcm_i_10750 10751 5-[(1r,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole 31008-19-2 10926754 CHEMBL2442732 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2 SMIT12929 MOL012129 itcm_i_10751 10752 (1r,2r,4r)-dihydrocarveol 20549-47-7 443163 C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C CC1CCC(CC1O)C(=C)C 0 SMIT05025 MOL002854 itcm_i_10752 10753 chloranthalactone a 66395-02-6 333361 CHEMBL468809 CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C CC1=C2CC3C(=C)C4CC4C3(C=C2OC1=O)C 0 SMIT19579 MOL007744 itcm_i_10753 10754 gypenoside xxxi 90058-51-8 OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(CO)C(CCC5(C)C4CCC6C(CCC65C)C(O)(CO)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O 0 SMIT11054 TCMID_I_31051 MOL009975 itcm_i_10754 10755 2-[(2s)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (e)-2-methylbut-2-enoate 19662-71-6 906525 CHEMBL1443379 C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 SMIT13866 MOL013176 itcm_i_10755 10756 cimicifoetiside a 16019999 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)OC(=O)C)C)O2)C(C)(C)O 0 SMIT12859 MOL012045 itcm_i_10756 10757 (1s,2r)-1-ethyl-2-methylcyclopropane 19781-68-1 640655 CC[C@H]1C[C@H]1C CCC1CC1C 0 SMIT10585 MOL009460 itcm_i_10757 10758 epoxydihydro-oleanolic acid CC6(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]2(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)[C@H]2C[C@H]3O[C@]34[C@@H]5C6 0 cf_4316 itcm_i_10758 10759 (6s)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11-dione 9926694 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)CO 2 SMIT08641 MOL007155 itcm_i_10759 10760 tetramethylsuccinamide 7334-51-2 23752 CN(C)C(=O)CCC(=O)N(C)C CN(C)C(=O)CCC(=O)N(C)C 0 SMIT06100 MOL004130 itcm_i_10760 10761 boschnialactone 17957-87-8 442420 C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2 CC1CCC2C1COC(=O)C2 0 SMIT10194 TCMID_I_2566 MOL008997 itcm_i_10761 10762 9-thiafluorene 132-65-0 3023 CHEMBL219828 C1=CC=C2C(=C1)C3=CC=CC=C3S2 C1=CC=C2C(=C1)C3=CC=CC=C3S2 3 SMIT08791 MOL007333 itcm_i_10762 10763 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone 31499-72-6 35821 CHEMBL4460864 CC1=CCCC(C1CCC(=O)C)(C)C CC1=CCCC(C1CCC(=O)C)(C)C 0 SMIT13505 MOL012774 itcm_i_10763 10764 12-o-decanoylphorbol-13-(2-methylbutyrate) 250268-56-5 476547 CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C(C)CC)O)C 0 cf_257 TCMID_I_4838 itcm_i_10764 10765 benzouracil 86-96-4 64048 CHEMBL421646 C1=CC=C2C(=C1)C(=O)NC(=O)N2 C1=CC=C2C(=C1)C(=O)NC(=O)N2 2 SMIT04158 MOL001802 itcm_i_10765 10766 1-methyl-2-[(z)-9-pentadecenyl]-4-(1h)-quinolone 102003052 CCCCC/C=C\CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT19375 TCMID_I_31669 itcm_i_10766 10767 beta-anhydroicariine SMIT19581 TCMID_I_23407 itcm_i_10767 10768 1,2-propanediol TCMID_I_42077 itcm_i_10768 10769 1-propenyl-2-vinyl-4-methylcycloheptane CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11786 MOL010795 itcm_i_10769 10770 biosol 485076 18597 CC1=C(C=CC(=C1)O)C(C)C CC1=C(C=CC(=C1)O)C(C)C 1 SMIT13729 MOL013023 itcm_i_10770 10771 ganodericacid Ζ 10601916 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT15487 TCMID_I_8179 itcm_i_10771 10772 chikusetsusaponin iva itcm_i_10772 10773 naphthol[1,2-b]furan-2(3h)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)] 28254-53-7 482788 CHEMBL272178 C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C 0 SMIT11823 MOL010842 itcm_i_10773 10774 aids161963 CCCCCCCCCCCC(=O)O[C@@]34[C@H](OC(C)=O)[C@@H](C)[C@@]2(O)C(/C=C(CO)\C[C@]1(O)C(=O)/C(C)=C\[C@H]12)[C@@H]3C4(C)C 0 SMIT04020 MOL001635 itcm_i_10774 10775 litorin 55749-97-8 5486808 C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5 CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5 4 SMIT12405 MOL011522 itcm_i_10775 10776 kaempferol 3-o-[(6-o-feruloyl)-Β-d-glucopy-ranosyl-(1?)-Β-d-galactopyranoside] 18642-44-9 [H][C@@]9(O[C@H]8CC[C@]17C[C@]16C[C@@H](OC(C)=O)[C@@]3(C)[C@@](C)(C[C@]2([H])O[C@]5(C[C@@H](C)[C@@]23[H])O[C@H](O)[C@@]4(C)O[C@H]45)[C@]6([H])CC[C@@]7([H])C8(C)C)OC[C@@H](O)[C@H](O)[C@H]9O 0 SMIT16150 TCMID_I_12043 itcm_i_10776 10777 gancaonin t 134958-55-7 101606424 CC(=CCC1=C(C2=C(C=C1O)OC(C(C2)O)(C)C)CCC3=CC(=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(C(C2)O)(C)C)CCC3=CC(=C(C=C3)O)O)C 2 SMIT06719 MOL004872 itcm_i_10777 10778 9-methoxycoumestrol 44151023 COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O 4 SMIT02690 TCMID_I_24600 itcm_i_10778 10779 moracin g 5319890 CHEMBL3397394 CC1=CCC2=C(C=CC3=C2OC(=C3)C4=CC(=CC(=C4)O)O)OC1 CC1=CCC2=C(C=CC3=C2OC(=C3)C4=CC(=CC(=C4)O)O)OC1 3 SMIT05871 TCMID_I_14951 MOL003861 itcm_i_10779 10780 (7r,8r)-4-hydroxy-9'-o-(α-l-rhamnopyranosyl)-3,3',5' -trimethoxy-8-o-4'-neolignan COc3cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(CCCOC1OC(C)C(O)C(O)C1O)cc2OC)ccc3O 2 cf_6910 itcm_i_10780 10781 3,5,6-trihydroxy-7,3',4'-trimethoxyflavone 99499-83-9 5322091 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O)OC 3 SMIT18025 TCMID_I_21838 itcm_i_10781 10782 shegansu a 102274769 COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O 4 SMIT17690 TCMID_I_19783 itcm_i_10782 10783 elemol 639-99-6 92138 CHEMBL2287241 CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O 0 SMIT07652 TCMID_I_6745 MOL005969|MOL012364 itcm_i_10783 10784 schottenol glucoside 61376-86-1 124879 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT08329 MOL006761 itcm_i_10784 10785 pterocarinin a 124960-53-8 O=C7OCC(OC(=O)c1cc(O)c(O)c(O)c1)C(C4OC(=O)c2cc(O)c(O)cc2c3c(O)c(O)c(O)c5c3C(=O)OC4C5C(=O)C(O)C(O)C(O)CO)OC(=O)c6cc(O)c(O)c(O)c6c8cc7c(O)c(O)c8O 5 SMIT10295 TCMID_I_27470 MOL009120 itcm_i_10785 10786 2,4-dimethylpentane-2,4-diol 24892-49-7 141153 CC(C)(CC(C)(C)O)O CC(C)(CC(C)(C)O)O 0 SMIT05046 MOL002877 itcm_i_10786 10787 4,5-dicaffeoylquinic acid 57378-72-0 6474309 CHEMBL177126 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT05204 TCMID_I_41068 MOL003068 itcm_i_10787 10788 gypenoside lxxiv 110261-97-7 [H][C@@]56CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])(C(C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)C(=O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)C[C@@H](O)[C@H](O)C6(C)C 0 SMIT11008 TCMID_I_9175 MOL009928 itcm_i_10788 10789 astin d CC[C@H]3NC(=O)[C@@H]1C/C=C(Cl)\N1C(=O)[C@@H](CC)NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC3=O 1 SMIT14403 cf_6250 TCMID_I_1932 MOL010456 itcm_i_10789 10790 sativoside b1 14464368 CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT17598 cf_1740 TCMID_I_19381 itcm_i_10790 10791 (1r,8as)-4-isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene 41702-63-0 10987383 C[C@@H]1CCC(=C2[C@H]1CCC(=C2)C)C(C)C CC1CCC(=C2C1CCC(=C2)C)C(C)C 0 SMIT07959 MOL006316 itcm_i_10791 10792 bismuth subgallate 99-26-3 16682999 itcm_i_10792 10793 dimethyl undecanedioate 4567-98-0 78321 COC(=O)CCCCCCCCCC(=O)OC COC(=O)CCCCCCCCCC(=O)OC 0 SMIT05927 MOL003926 itcm_i_10793 10794 otan 96-26-4 670 CHEMBL1229937 C(C(=O)CO)O C(C(=O)CO)O 0 SMIT06382 MOL004462 itcm_i_10794 10795 diosbulbinoside d 66756-59-0 181843 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6 CC12CC(OC(=O)C1CC(=C3C2CC4CC3C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C6=COC=C6 1 SMIT10879 MOL009795 itcm_i_10795 10796 d-corydaline 518-69-4 101301 CHEMBL2165401 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC 2 SMIT19576 TCMID_I_23558 itcm_i_10796 10797 (25r)-26-o-Β-d-glucopyranosyl-22-hydroxy-5Β-furostane-3Β,26-diol 3-o-Β-d-glucopyra-nosyl-(1?)-o-Β-d-galactopyranoside SMIT15623 TCMID_I_8668 itcm_i_10797 10798 dec-2-enal 3913-71-1 19801 CCCCCCCC=CC=O CCCCCCCC=CC=O 0 SMIT02789 MOL000120 itcm_i_10798 10799 arctinol b 102054-39-7 46842526 CHEMBL3926695 CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)O CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)O 2 SMIT09288 MOL007945 itcm_i_10799 10800 Γ-sitosterol 83-47-6 457801 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT00494 TCMID_I_19968 MOL002320 itcm_i_10800 10801 kaempferol-3-o-2'-galloyl-Β-d-glucoside O=C(OC1C(O)C(O)C(CO)O[C@@H]1Oc4c(c2ccc(O)cc2)oc3cc(O)cc(O)c3c4=O)c5cc(O)c(O)c(O)c5 4 SMIT13528 MOL012797 itcm_i_10801 10802 3',7-dihydroxy-4'-methoxy-isoflavone 20575-57-9 5280448 CHEMBL241608 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 SMIT12030 MOL011078 itcm_i_10802 10803 5-o-caffeoylshikimicacid 5281762 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O 1 SMIT14548 TCMID_I_2924 itcm_i_10803 10804 (2s,3r,4s,5s,6r)-2-[(2s)-2-[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12, 52705-93-8 CC(C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)C4CCC5C(C)(C)C(CC[C@]5(C)C4C[C@H](O)[C@@H]23)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C(C)C 0 SMIT10960 MOL009880 itcm_i_10804 10805 przewaquinone a 76843-23-7 619402 CHEMBL578036 CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C 2 SMIT08577 TCMID_I_17997 MOL007067 itcm_i_10805 10806 2,3,10-trihydroxy-4,9-dimethyl-dodee-6-enedioic acid diethyl ester CCOC(C[C@H]([C@H](C/C=C/C[C@H](C)[C@H]([C@@H](O)C(OCC)=O)O)C)O)=O 0 SMIT13017 MOL012229 itcm_i_10806 10808 anemarans c SMIT19584 itcm_i_10808 10809 3beta-24s(r)-butyl-5-alkenyl-cholestol C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10645 MOL009525 itcm_i_10809 10810 isosteroidal alkaloids SMIT18789 TCMID_I_25162 itcm_i_10810 10811 mangiferin TCMID_I_13474 itcm_i_10811 10812 rotundifoline 139055911 CC[C@@H]1CN2CC[C@]3([C@H]2C[C@H]1/C(=C\OC)/C(=O)OC)C4=C(C=CC=C4O)NC3=O CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=C(C=CC=C4O)NC3=O 1 SMIT01599 TCMID_I_18928 itcm_i_10812 10813 o-amino-n-methylbenzamide 818728 308072 CNC(=O)C1=CC=CC=C1N CNC(=O)C1=CC=CC=C1N 1 SMIT06011 MOL004026 itcm_i_10813 10814 cpb5212-1492-1 11208535 CHEMBL2436605 C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C 0 SMIT14788 TCMID_I_4204 itcm_i_10814 10815 isorhamnetin-3-o-Β-rutinoside 604-80-8 5481663 CHEMBL258394 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 SMIT11321 MOL010261 itcm_i_10815 10817 campesterol-3-o-Β-d-glucopyranoside 32214-82-7 12895787 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C 0 SMIT03758 MOL001315 itcm_i_10817 10818 isoamyl laurate 6309-51-9 61386 CCCCCCCCCCCC(=O)OCCC(C)C CCCCCCCCCCCC(=O)OCCC(C)C 0 SMIT09230 MOL007873 itcm_i_10818 10819 sanguidimerine 41758-45-6 CC(C)[C@@H]2CC(=O)[C@H](C)CC[C@H]1O[C@@]1(C)CC2=O 0 SMIT06185 MOL004227 itcm_i_10819 10820 triptotriterpenicacid b 128301-32-6 195563 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C[C@@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O 0 SMIT18085 TCMID_I_22008 itcm_i_10820 10821 oleracein e 1021950-79-7 21574476 CHEMBL2160181 C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O 1 SMIT16992 TCMID_I_16068 itcm_i_10821 10822 cuneataside b 11688229 C1[C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O 1 SMIT14821 TCMID_I_4362 itcm_i_10822 10823 angusifolin a COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT10394 MOL009234 itcm_i_10823 10825 marmin 14957-38-1 6450230 CHEMBL1078441 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O 2 SMIT14034 TCMID_I_33464 MOL013381 itcm_i_10825 10826 adoxosidic acid_qt O=C2C[C@@H](c1ccccc1)Oc3cc(O)c(O)c(O)c23 2 SMIT05427 MOL003340 itcm_i_10826 10827 xanthine TCMID_I_22740 itcm_i_10827 10828 flavanthrinin 130827-45-1 14777892 CHEMBL447210 COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)O COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)O 3 SMIT09331 TCMID_I_29293 MOL007992 itcm_i_10828 10829 phenylpropyl acetate 122-72-5 31226 CC(=O)OCCCC1=CC=CC=C1 CC(=O)OCCCC1=CC=CC=C1 1 SMIT11703 MOL010697 itcm_i_10829 10830 3-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid 21604164 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O)(CO)O 1 SMIT08827 MOL007379 itcm_i_10830 10831 sigmoidin b 87746-47-2 73205 CHEMBL229454 CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 2 cf_2411 TCMID_I_19869 itcm_i_10831 10832 Α-cubebol 81-34-5 C/C1=C/[C@@H]2[C@H](CC1)[C@](C)(O)CCC2(C)C 0 SMIT03988 MOL001599 itcm_i_10832 10833 ethyl 3-butenoate 1617-18-1 74172 CCOC(=O)CC=C CCOC(=O)CC=C 0 SMIT09494 MOL008175 itcm_i_10833 10834 heptadecene 6765-39-5 23217 CCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCC=C 0 SMIT03959 TCMID_I_32871 MOL001565 itcm_i_10834 10835 stemoenonine 24896938 CHEMBL521126 CC[C@H]1[C@H]2[C@@H](CCCN3[C@]2(C(=O)C=C3[C@@H]4C[C@@H](C(=O)O4)C)O)O[C@]15C=C(C(=O)O5)C CCC1C2C(CCCN3C2(C(=O)C=C3C4CC(C(=O)O4)C)O)OC15C=C(C(=O)O5)C 0 SMIT10559 TCMID_I_26203 MOL009428 itcm_i_10835 10836 triptofordin f2 5322132 CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C 2 SMIT05350 cf_7081 TCMID_I_21990 MOL003239 itcm_i_10836 10837 (24s)-3β,11α,16β,24-tetrahydroxycycloartane-3-o-[β-d-glucopyranosyl(1->3)-β-d-glucopyranosyl(1->2)-β-d-glucopyranosyl]-24-o-β-d-glucopyranoside CC(C)[C@H](CC[C@@H](C)C7[C@@H](O)C[C@@]8(C)[C@@H]5CC[C@H]4C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C)[C@H]3O)CC[C@@]46C[C@@]56[C@H](O)CC78C)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 cf_5567 itcm_i_10837 10838 1,5,5,6-tetramethyl-1,3-cyclohexadiene 514-94-3 10581 CC1C(=CC=CC1(C)C)C CC1C(=CC=CC1(C)C)C 0 SMIT09601 MOL008293 itcm_i_10838 10839 dictamnoside,k CC(=O)O[C@H]3[C@@H](O)C[C@](C)(O)C4[O+](OC(C)=O)[C@H]5CC([C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c2ccccc2)[C@]34C)C5(C)C 2 SMIT07901 TCMID_I_28764 MOL006252 itcm_i_10839 10840 tetrahydroprotopapaverine 26193-25-9 C/C6=C/CC[C@@]4(C)C1C[C@](C)(/C3=C1/[C@@H](C)Cc2occ(C)c2C3)[C@@H]4C(=O)c5c(C)coc5C6 2 SMIT06188 MOL004232 itcm_i_10840 10841 cernuoside 201-943-2 6450182 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT04307 TCMID_I_3432 MOL001977 itcm_i_10841 10842 stigmastan-3,7-diol [C@H]1(CC[C@]2([C@@H](C1)C[C@H]([C@H]1[C@@H]3CC[C@H]([C@@H](CC[C@@H](CC)C(C)C)C)[C@@]3(C)CC[C@H]21)O)C)O SMIT12056 MOL011120 itcm_i_10842 10843 heptenal 18829-55-5 5283316 CHEMBL454759 CCCC/C=C/C=O CCCCC=CC=O 0 SMIT03248 MOL000707 itcm_i_10843 10844 (z)-caryophyllene 87-44-5 6429301 C/C/1=C\CCC(=C)[C@H]2CC([C@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT02841 MOL000193 itcm_i_10844 10845 cis-4-dodecenoic acid 7089-43-2 5316956 CCCCCCC/C=C\CCC(=O)O CCCCCCCC=CCCC(=O)O 0 SMIT19177 TCMID_I_30926 itcm_i_10845 10846 regaloside e_qt 123134-21-4 CC(=O)OCC(COC(=O)/C=C/c1ccc(O)c(O)c1)OC2OC(CO)C(O)C(O)C2O 1 SMIT10609 MOL009485 itcm_i_10846 10847 trans-belta-terpineol 8748 CHEMBL3184678 CC(=C)C1CCC(CC1)(C)O 0 SMIT19486 TCMID_I_32005 itcm_i_10847 10848 kosamol r 42607847 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C)C)C 2 SMIT16198 TCMID_I_12278 itcm_i_10848 10849 (r)-ornithine 348-66-3 71082 CHEMBL103686 C(C[C@H](C(=O)O)N)CN C(CC(C(=O)O)N)CN 0 SMIT08328 MOL006760 itcm_i_10849 10850 methyl 2-dimethylaminoacetate 1916948 81569 CN(C)CC(=O)OC CN(C)CC(=O)OC 0 SMIT10083 MOL008869 itcm_i_10850 10851 henicosanal 51227-32-8 12052911 CCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCC=O 0 SMIT11311 MOL010251 itcm_i_10851 10852 heracleifolinoside e C[C@](C)(C)O.[H].CC(=O)OCC1CC(C)C7C(O1)C(O[C@@H]2OC(CO)C(O)C(O)C2O)C8(C)/C5=C/C[C@@H]4C(C)(C)C(O[C@@H]3CC(O)C(O)CO3)CCC46CC56CCC78C 0 SMIT12850 MOL012036 itcm_i_10852 10853 momordic acid 14356-51-5 14489125 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C(=O)C[C@@H](C3(C)C)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=O)CC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C 0 SMIT13133 TCMID_I_31700 MOL012374 itcm_i_10853 10854 methylheptadienone 1604-28-0 5370101 CC(=C/C=C/C(=O)C)C CC(=CC=CC(=O)C)C 0 SMIT03818 MOL001382 itcm_i_10854 10855 5,7,4'-trimethoxyflavone 5631-70-9 79730 CHEMBL1087720 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC 3 SMIT18033 TCMID_I_21897 itcm_i_10855 10856 regaloside f_qt 120601-65-2 COc2cc(/C=C/C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)ccc2O 1 SMIT10611 MOL009487 itcm_i_10856 10857 neonuezhenide_qt [H][C@@]12CC(C)(C)CC[C@]1(C(=O)O)CC[C@]5(C)C2CC[C@@]4([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@@]3([H])CC[C@]45C 0 SMIT07007 MOL005215 itcm_i_10857 10858 2-methyl- 5-(4'(s)-hydroxy 1'(r),5'-dimethylhex-5'-enyl)-phenol C=C(C)[C@@H](O)CC[C@@H](C)c1ccc(C)c(O)c1 1 SMIT03543 MOL001065 itcm_i_10858 10859 silydianin 29782-68-1 11982272 CHEMBL2397733 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O 2 cf_5119 TCMID_I_19882 MOL007451 itcm_i_10859 10860 2,5-dimethylthiophene 638-02-8 12514 CC1=CC=C(S1)C CC1=CC=C(S1)C 1 SMIT09675 MOL008370 itcm_i_10860 10861 isoxanthohumol 521-48-2 513197 CHEMBL492828 CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C 2 SMIT05332 TCMID_I_11780 MOL003217 itcm_i_10861 10862 isolinalyl acetate 6430744 CC(=C)CCCC(C)(C=C)OC(=O)C CC(=C)CCCC(C)(C=C)OC(=O)C 0 SMIT03537 MOL001059 itcm_i_10862 10863 nerolidol-3-o-{α-l-rhamnopyranosyl-(1->4)-α-l-rhamnopyranosyl-(1->2)-[α-l-rhamnopyranosyl-(1->6)]-β-d-glucopyranoside} C=C[C@@](C)(CC/C=C(C)\CC/C=C(C)/C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]4O 0 cf_4431 itcm_i_10863 10864 (6z,10s)-3-isopropylidene-6,10-dimethyl-cyclodec-6-ene-1,4-quinone 38230-32-9 10421549 C[C@H]1CC/C=C(/CC(=O)C(=C(C)C)CC1=O)\C CC1CCC=C(CC(=O)C(=C(C)C)CC1=O)C 0 SMIT03436 MOL000947 itcm_i_10864 10865 darendoside b 94410-28-3 192240 CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)(C3=CC(=C(C=C3)OC)O)O CCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C)O)O)O)(C3=CC(=C(C=C3)OC)O)O 1 SMIT05080 TCMID_I_35203 MOL002923 itcm_i_10865 10866 hydroxyterephthalic acid 636-94-2 97257 C1=CC(=C(C=C1C(=O)O)O)C(=O)O C1=CC(=C(C=C1C(=O)O)O)C(=O)O 1 SMIT04124 MOL001758 itcm_i_10866 10867 licoagropin C/C(C)=C/Cc1c(O)ccc3c1OC[C@H]4c2ccc(O)cc2O[C@H]34 2 SMIT06673 cf_2439 TCMID_I_12752 MOL004823 itcm_i_10867 10868 viridifloro SMIT18353 TCMID_I_23387 itcm_i_10868 10869 dfv 578-86-9 114829 CHEMBL252642 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O 2 SMIT04150 MOL001792 itcm_i_10869 10870 quercitrin TCMID_I_18396 MOL000701 itcm_i_10870 10871 (r)-allantoin 7303-80-2 439713 [C@@H]1(C(=O)NC(=O)N1)NC(=O)N C1(C(=O)NC(=O)N1)NC(=O)N 0 SMIT04605 MOL002347 itcm_i_10871 10872 beauvericin TCMID_I_2188 itcm_i_10872 10873 5alpha,6alpha-expoxymogroside i e1 [C@@H]12[C@]([C@]3([C@@]4([C@H](C2)O4)C([C@H](CC3)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)C)([C@@H](C[C@]2([C@]1(CC[C@@H]2[C@@H](CC[C@@H](O)C(C)(C)O)C)C)C)O)C SMIT11168 MOL010097 itcm_i_10873 10874 eugenitin 480-12-6 3083581 CHEMBL3104955 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O 2 SMIT13896 TCMID_I_7519 MOL013211 itcm_i_10874 10875 methyl 2Α,3Α-dihydroxyursa-12-en-28-oate 621722 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC 0 SMIT16590 TCMID_I_14300 itcm_i_10875 10876 methyleugenol 93-15-2 7127 CHEMBL108861 COC1=C(C=C(C=C1)CC=C)OC COC1=C(C=C(C=C1)CC=C)OC 1 SMIT02854 TCMID_I_24921 MOL000207 itcm_i_10876 10877 Β-sitostero 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT18705 TCMID_I_24831 itcm_i_10877 10878 ilexsideii_qt 35286-59-0 71773126 CHEMBL4072747 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT08164 MOL006560 itcm_i_10878 10879 ethyltrimethylethylene 10574-37-5 25403 CCC(=C(C)C)C CCC(=C(C)C)C 0 SMIT11750 MOL010754 itcm_i_10879 10880 26-o-Β-d-glucopyranosyl-nuatigenin-3-o-Α-l-rhamnopyranosyl(1?)-Β-d-glucopyranoside C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10597 MOL009472 itcm_i_10880 10881 (1s,4as,8as)-7-isopropylidene-1,4a-dimethyl-1-decalinol 473-04-1 5318734 CC(=C1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O)C)C CC(=C1CCC2(CCCC(C2C1)(C)O)C)C 0 SMIT13193 MOL012441 itcm_i_10881 10882 dehydrobryogenin glycoside C/C(=C/CC(=O)C(C)C)[C@@H]5[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C[C@@]6(C)[C@H]4C/C=C/3[C@H](CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C3(C)C)[C@]4(C)C(=O)C[C@]56C 0 cf_3699 TCMID_I_4882 itcm_i_10882 10883 8-gingerol 23513-08-8 168114 CHEMBL1095671 CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT07788 TCMID_I_31032 MOL006120 itcm_i_10883 10884 (+)-eudesma-4(15),7(11)-dien-8-one 101351161 CC(=C1C[C@@H]2C(=C)CCC[C@]2(CC1=O)C)C 0 SMIT15350 TCMID_I_7494 itcm_i_10884 10885 ga122 C=C1C[C@]26C[C@H]1[C@H](O)C[C@H]2[C@@]35CC4(C[C@@](C)(C(=O)O3)[C@@H]45)C6C(=O)O 0 SMIT03782 TCMID_I_26391 MOL001343 itcm_i_10885 10886 (e)-4-[(1r,6s)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one 23267-57-4 90899 CC(=O)C=CC12C(CCCC1(O2)C)(C)C CC(=O)C=CC12C(CCCC1(O2)C)(C)C 0 SMIT03820 MOL001384 itcm_i_10886 10887 3-phenyl-2-propenol-o-Β-d-glucopyranoside C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10859 MOL009775 itcm_i_10887 10888 matrine TCMID_I_13599 MOL005944 itcm_i_10888 10889 methyl (e)-2-[(2s,3z,12bs)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoate 10021817 C/C=C/1\CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 2 SMIT09755 MOL008468 itcm_i_10889 10890 ziziphussaponin ii SMIT02497 TCMID_I_23383 itcm_i_10890 10891 5-hydroxyferulate 1782-55-4 54740354 COC1=CC(=CC(=C1[O-])O)/C=C/C(=O)O COC1=CC(=CC(=C1[O-])O)C=CC(=O)O 1 SMIT09384 MOL008050 itcm_i_10891 10892 galloyl-oxypaeoniflorin_qt 2 C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08815 MOL007366 itcm_i_10892 10893 Α-narcotine 275196 CHEMBL364713 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 SMIT16805 TCMID_I_15258 itcm_i_10893 10894 [12]-gingerol 77333-95-0 5317599 CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT15553 TCMID_I_8397 itcm_i_10894 10895 procyanidin,b 13269088 C1[C@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT08747 TCMID_I_28529 MOL007279 itcm_i_10895 10896 7,2',4'-trihydroxy＿-methoxy-3－arylcoumarin OCC3O[C@H](OC[C@H]2O[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]3O 1 SMIT06814 MOL004990 itcm_i_10896 10897 calycosin 20575-57-9 5280448 CHEMBL241608 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 SMIT03025 TCMID_I_3004 MOL000417 itcm_i_10897 10898 (1r,5r)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane 2009-00-9 10887971 CC(C)[C@]12CCC(=C)[C@H]1C2 CC(C)C12CCC(=C)C1C2 0 SMIT03741 MOL001296 itcm_i_10898 10899 kanzonols x CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT06671 MOL004821 itcm_i_10899 10900 (3s,4r,6s)-6-[(3s,5r,9r,10r,13s,14s,17s)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol 78739-39-6 13967183 CHEMBL2386312 C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT07937 MOL006294 itcm_i_10900 10901 pseudolaric acid c 82601-41-0 6440704 CHEMBL225131 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)C(=O)O 0 SMIT10112 MOL008901 itcm_i_10901 10902 10-hydroxyligstroside_qt 35897-94-0 O=C(/C=C/CCCC/C=C/c2ccc1OCOc1c2)N3CCCC3 1 SMIT06982 MOL005187 itcm_i_10902 10903 homoeriodictyol 446-71-9 73635 CHEMBL490170 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT02970 TCMID_I_9603 MOL000350 itcm_i_10903 10904 quercetin-6-glucoside O=c3c(O)c(c1ccc(O)c(O)c1)oc4cc(O)c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c34 3 SMIT04919 MOL002729 itcm_i_10904 10905 swertiamarin? itcm_i_10905 10906 mandenol 544-35-4 5282184 CHEMBL2106238 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC CCCCCC=CCC=CCCCCCCCC(=O)OCC 0 SMIT03899 MOL001494 itcm_i_10906 10907 2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-enone 72008-46-9 596567 CC1=C(C(CCC1=O)(C)C)CCC(=O)C CC1=C(C(CCC1=O)(C)C)CCC(=O)C 0 SMIT13937 MOL013259 itcm_i_10907 10908 butatriacontane SMIT19580 TCMID_I_24682 itcm_i_10908 10909 triptofordin d2 5322129 CC(=O)OCC12[C@H](CC[C@](C13C(C([C@H]([C@H]2OC4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C/C5=CC=CC=C5 2 SMIT05348 cf_7079 TCMID_I_21987 MOL003236 itcm_i_10909 10910 2,8-dihydroxy-1,7-dimethyl-6-ethenyl-10,11-dihydrodibenz[b,f]-oxepin COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09251 MOL007895 itcm_i_10910 10911 tussilagine 80151-77-5 185071 C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O CC1(CN2CCCC2C1C(=O)OC)O 0 SMIT11103 TCMID_I_22127 MOL010026 itcm_i_10911 10912 lucidenic acid k 110241-31-1 131751879 CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT12205 cf_3883 MOL011282 itcm_i_10912 10913 (2r,6r)-2,6-dimethylcyclohexan-1-ol 5337-72-4 21428 CHEMBL4533790 CC1CCCC(C1O)C CC1CCCC(C1O)C 0 SMIT06381 MOL004461 itcm_i_10913 10915 butyl 3-hydroxybutanoate 53605-94-0 103808 CCCCOC(=O)CC(C)O CCCCOC(=O)CC(C)O 0 SMIT11189 MOL010118 itcm_i_10915 10916 gastrodin 62499-27-8 115067 CHEMBL274739 C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT09325 TCMID_I_8236 MOL007986 itcm_i_10916 10917 guggulsterol-ii 39025-26-8 101297674 CC(C)CCCC(C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O 0 SMIT03475 MOL000990 itcm_i_10917 10918 thujylalcohol 12304609 C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C 0 SMIT01645 TCMID_I_21339 itcm_i_10918 10919 abrine 526-31-8 160511 CHEMBL552941 CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O CNC(CC1=CNC2=CC=CC=C21)C(=O)O 2 SMIT09064 TCMID_I_13 MOL007680 itcm_i_10919 10920 carmine 1260-17-9 14950 CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 2 SMIT11594 MOL010565 itcm_i_10920 10921 dodecahydropyrido [1,2-b]isoquinolin -6-one O=C2[C@H]1CCCC[C@H]1C[C@@H]3CCCCN23 0 SMIT03969 MOL001577 itcm_i_10921 10922 (?-selina-3,11-dien-14-al 22212096 CC(=C)[C@@H]1CC[C@]2(CCC=C([C@@H]2C1)C=O)C 0 SMIT17653 TCMID_I_19662 itcm_i_10922 10923 1-tridecyne 26186-02-7 117754 CCCCCCCCCCCC#C CCCCCCCCCCCC#C 0 SMIT09975 MOL008743 itcm_i_10923 10924 cyclite 100-39-0 7498 CHEMBL1085946 C1=CC=C(C=C1)CBr C1=CC=C(C=C1)CBr 1 SMIT05607 MOL003552 itcm_i_10924 10925 3-cyclohexen-1-carboxaldehyde,3,4-dimethyl- 18022-66-7 537551 CC1=C(CC(CC1)C=O)C CC1=C(CC(CC1)C=O)C 0 SMIT05986 MOL003996 itcm_i_10925 10926 zinc01598471 C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11695 MOL010689 itcm_i_10926 10927 atractyloside a 14-o-Β-d-fructofuranoside 11114722 C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 SMIT14418 TCMID_I_1974 itcm_i_10927 10928 spbio_000310 24173-71-5 6710676 CHEMBL3039087 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@H]1O2 CC1(CC2C1CCC3(C(O3)CCC2=O)C)C 0 SMIT10229 MOL009043 itcm_i_10928 10929 trans-verbenol 22339-08-8 89664 CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)O CC1=CC(C2CC1C2(C)C)O 0 SMIT07279 MOL005534 itcm_i_10929 10931 evodiamine 518-17-2 442088 CHEMBL463165 CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 3 SMIT05956 TCMID_I_7664 MOL003958 itcm_i_10931 10932 2-[4,5-dimethoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one 86880-87-7 COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11229 MOL010159 itcm_i_10932 10933 2'-hydroxy-3',4'-dimethoxy-isoflavane-7-o-β-d-glucoside CO[C@H]4/C=C\[C@H](\C3=C\c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OC3)[C@H](O)C4OC 1 cf_3141 itcm_i_10933 10934 ammothamnine 16837-52-8 114850 CHEMBL458337 C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-] C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] 0 SMIT05717 MOL003685 itcm_i_10934 10935 gypenoside xxvi C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@H](CCC=C(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C=O)(C)C)O[C@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O SMIT11047 TCMID_I_9139 MOL009968 itcm_i_10935 10936 mhp 1104874-94-3 56652925 CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC 1 SMIT10211 MOL009018 itcm_i_10936 10937 quercetin 3-o-rhamnopyranosyl C[C@@H]5O[C@@H](OC[C@@H]4O[C@@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]5O 3 SMIT02778 TCMID_I_27202 MOL000108 itcm_i_10937 10938 isorhamnetin-3,7-diglucoside 6758-51-6 5323537 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT04378 MOL002068 itcm_i_10938 10939 (z)-(1s,5r)-beta-pinen-1-oxy-beta-vicianoside 3036428 CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C 0 SMIT02656 TCMID_I_31812 itcm_i_10939 10940 beta-estradiol TCMID_I_25761 itcm_i_10940 10941 ardimerin 546114-44-7 44423020 CHEMBL390163 COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC4=C(C=C(C(=C4O)OC)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)O COC1=C(C2=C(C=C1C3C(C(C(C(O3)CO)O)O)O)C(=O)OC4=C(C=C(C(=C4O)OC)C5C(C(C(C(O5)CO)O)O)O)C(=O)O2)O 2 SMIT11969 TCMID_I_26148 MOL011011 itcm_i_10941 10942 trigoneoside xiib 10533754 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5=CC(CCC45C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_3001 TCMID_I_21662 itcm_i_10942 10943 przewalskin a 16090911 CC(C)C1=CC2=C(C(=O)C(=C1O)C(=O)C)[C@@]34CCCC([C@@H]3[C@H]([C@@H]2O[C@H]4O)O)(C)C CC(C)C1=CC2=C(C(=O)C(=C1O)C(=O)C)C34CCCC(C3C(C2OC4O)O)(C)C 1 SMIT08573 MOL007063 itcm_i_10943 10944 anthocyanidin 84082-34-8 145857 C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2.[O-]Cl(=O)(=O)=O 3 SMIT00001 TCMID_I_24151 MOL000001 itcm_i_10944 10945 3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose SMIT19031 TCMID_I_26091 itcm_i_10945 10946 Δ3-menthene 60204971 C[C@H]1CCC(=CC1)C(C)C 0 SMIT16462 TCMID_I_13736 itcm_i_10946 10947 carnosol 5957-80-2 442009 CHEMBL218693 CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O 1 SMIT08594 TCMID_I_3206 MOL007087 itcm_i_10947 10948 25-nor-5(10)-dehydroisokarounidiol 489922 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=CC5=C4CC[C@H](C5(C)C)O)C)(C)CO CC1(C(CCC2=C1C=CC3=C2CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)O)C 1 SMIT13130 MOL012370 itcm_i_10948 10949 2-nonynoic acid 1846-70-4 74611 CCCCCCC#CC(=O)O CCCCCCC#CC(=O)O 0 SMIT08683 MOL007202 itcm_i_10949 10950 (5r,5ar,8ar,9s)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5h-isobenzofurano[5,6-f][1,3]benzodioxol-8-one 16481-54-2 161177 CHEMBL503644 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O 2 SMIT04083 MOL001713 itcm_i_10950 10951 cacticin 6743-92-6 5318644 CHEMBL516621 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT01314 TCMID_I_2843 itcm_i_10951 10952 (e,2s)-4-[(1r)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-ol 25312-34-9 5363817 CHEMBL4445039 CC1=CCCC(C1/C=C/C(C)O)(C)C CC1=CCCC(C1C=CC(C)O)(C)C 0 SMIT04334 MOL002015 itcm_i_10952 10953 3-ethyl-3-methylheptane 17302-01-1 140213 CCCCC(C)(CC)CC CCCCC(C)(CC)CC 0 SMIT07075 TCMID_I_40721 MOL005293 itcm_i_10953 10954 alpha-solamarine 70680623 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 0 SMIT09924 TCMID_I_25272 MOL008682 itcm_i_10954 10955 7beta-(3-ethyl-cis-crotonoyloxy)-14-hydroxy-la-(2-methylbutyryloxy)notonipetranone COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11095 MOL010016 itcm_i_10955 10956 annulide 103739-95-3 C=C1CCC3C(C)CCC2C(=C)C(=O)OC1C23 0 SMIT08837 TCMID_I_1341 MOL007390 itcm_i_10956 10957 (-)-olivir 2955-23-9 5273570 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O 2 SMIT05411 MOL003320 itcm_i_10957 10958 (±)-car-3-ene-2,5-dione 10057860 CC1=CC(=O)[C@@H]2[C@H](C1=O)C2(C)C 0 SMIT14582 TCMID_I_3196 itcm_i_10958 10959 (4r)-4-[(3s,5r,10s,12s,13r,14r,17r)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid C1[C@@H](C([C@H]2[C@](C1)(C1=C(C(=O)C2)[C@]2([C@]([C@@H](C1=O)OC(=O)C)([C@H](CC2=O)[C@H](C)CCC(=O)O)C)C)C)(C)C)O SMIT12215 MOL011292 itcm_i_10959 10960 inokosterone,isoquercitrin C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)/C2=C/C(=O)[C@@H]1C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@H]2CC[C@]34C 0 cf_4364 itcm_i_10960 10961 gingerglycolipid c_qt 35949-86-1 CCCCCCCC\C=C/CCCCCCCC(=O)O[C@]1(O)[C@@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H](OCCC)C1(O)O 0 SMIT04695 MOL002466 itcm_i_10961 10962 ergosta-7,22-diene-3beta-yl pentadecanoate C1[C@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)OC(=O)CCCCCCCCCCCCCC SMIT12098 TCMID_I_27724 MOL011167 itcm_i_10962 10963 piperamide c7:1(6 e) 10957591 C1CCN(C1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17238 TCMID_I_17420 itcm_i_10963 10964 dichotomine c 11254673 CHEMBL458036 COC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@H](CO)O COC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(CO)O 3 SMIT15034 TCMID_I_5423 itcm_i_10964 10965 trehalose (Α:Α) 99-20-7 91696341 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT17966 TCMID_I_21488 itcm_i_10965 10966 platycoside g3 70698263 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07742 TCMID_I_26259 MOL006063 itcm_i_10966 10967 methyl commate c CC5(C)CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]4C5 0 SMIT03550 MOL001072 itcm_i_10967 10968 1-acetoxy-6Α-hydroxy-4Αh-1,10-secoeudesma-5(10),11(13)-dien-12,8Β-olide SMIT14126 TCMID_I_236 itcm_i_10968 10969 [(5as,8ar,9r)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,9-tetrahydroisobenzofurano[6,5-f][1,3]benzodioxol-8a-yl] acetate 11004967 CC(=O)O[C@@]12[C@@H](CC3=CC4=C(C=C3[C@H]1C5=CC(=C(C(=C5)OC)OC)OC)OCO4)COC2=O 2 SMIT03595 MOL001126 itcm_i_10969 10970 ariskanin a 128397-31-9 COC(=O)c2cc(OC)c(OC)c3c1ccccc1cc(N(=O)=O)c23 3 SMIT11790 TCMID_I_1691 MOL010799 itcm_i_10970 10971 58924_fluka 1135-66-6 11127402 CHEMBL3183415 CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C CC1(CCC=C2C13CCC(C3)C2(C)C)C 0 SMIT03219 MOL000673 itcm_i_10971 10972 gypinoside iii C/C(C)=C/CCC(O)(COC1OC(CO)C(O)C(O)C1O)C2CCC3(C)C2CCC6C3(C)CCC5C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11066 TCMID_I_25609 MOL009987 itcm_i_10972 10973 4-ethyl-tetradecane 55045-14-2 41311 CCCCCCCCCCC(CC)CCC CCCCCCCCCCC(CC)CCC 0 SMIT10906 MOL009823 itcm_i_10973 10974 majudin 484-20-8 2355 CHEMBL24171 COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 3 SMIT04280 MOL001945 itcm_i_10974 10975 phytoene 540-04-5 5280784 CHEMBL1988265 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C 0 SMIT04899 TCMID_I_17249 MOL002706 itcm_i_10975 10976 4-o-methyl-paeoniflorin_qt C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08530 MOL007012 itcm_i_10976 10977 cyh 108-94-1 7967 CHEMBL18850 C1CCC(=O)CC1 C1CCC(=O)CC1 0 SMIT03382 MOL000873 itcm_i_10977 10978 3-(4-hydroxyphenyl)propionitrile 17362-17-3 87079 C1=CC(=CC=C1CCC#N)O C1=CC(=CC=C1CCC#N)O 1 SMIT05918 MOL003917 itcm_i_10978 10980 Α-agarofuran 527157 CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C 0 SMIT14184 TCMID_I_703 itcm_i_10980 10981 oleanolic acid-3-o-Β-d-glucuronopyranoside CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@H](OC1OC(C(=O)O)C(O)C(O)C1O)C(C)(C)[C@H]2CCC34C)C5C6 0 SMIT13276 MOL012530 itcm_i_10981 10982 epimedin c 110642-44-9 5748394 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O 3 SMIT06335 TCMID_I_6960 MOL004409 itcm_i_10982 10983 1-ethyl-beta-d-galactoside 5317246 CHEMBL4066285 CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O 0 SMIT19079 TCMID_I_30460 itcm_i_10983 10984 2-undecenoic acid 15790-94-0 5282728 CHEMBL3307202 CCCCCCCC/C=C/C(=O)O CCCCCCCCC=CC(=O)O 0 SMIT11891 TCMID_I_27604 MOL010927 itcm_i_10984 10985 5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-penta-2,4-dien-1-one 77795-15-4 COc1cc(ccc1O)/C=C\C=C\C(=O)N2CCCCC2 1 SMIT05026 MOL002855 itcm_i_10985 10986 (2s)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one 14982-11-7 21629877 CHEMBL1086150 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT02969 MOL000349 itcm_i_10986 10987 bisaborosaol f COC(=O)/C1=C/C[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1 0 SMIT14484 cf_4170 TCMID_I_2423 itcm_i_10987 10988 1-(1-ethoxyethoxy)pentane 13442-89-2 114523 CCCCCOC(C)OCC CCCCCOC(C)OCC 0 SMIT11970 MOL011012 itcm_i_10988 10989 Γ-carotene 472-93-5/82443- 5280791 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C 0 SMIT14587 TCMID_I_3210 itcm_i_10989 10990 isoquercitrin 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT04364 TCMID_I_11639 MOL002051 itcm_i_10990 10991 tridecyl acetate 1072-33-9 14071 CHEMBL2228461 CCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCOC(=O)C 0 SMIT11183 MOL010112 itcm_i_10991 10992 24s,3β,11α,16β,24-tetrahydroxycycloartanol-3-o-β-d-glucopyranosyl-(1->2)-β-d-glucopyranoside CC(C)[C@@H](O)CC[C@@H](C)C6[C@@H](O)C[C@@]7(C)[C@@H]4CC[C@@H]3C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]35C[C@@]45[C@H](O)CC67C 0 cf_5568 itcm_i_10992 10993 sengosterone 22799-11-7 C[C@H]1[C@H](CC[C@](C)(O)[C@H]2CCC3(O)C4=CC(=O)[C@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)COC1=O 0 SMIT13070 TCMID_I_19715 MOL012299 itcm_i_10993 10994 1-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-3-carboxylic acid O=C(O)/C3=C/c1ccc(O)c(O)c1C(C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)C3c4ccc(O)c(O)c4 3 SMIT12496 MOL011624 itcm_i_10994 10995 sophoraflavone a 105594-08-9 184512 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT05697 TCMID_I_23594 MOL003659 itcm_i_10995 10996 nimbolin b 24480-42-0 6443005 CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C7=CC=CC=C7)C)O CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C=CC7=CC=CC=C7)C)O 2 SMIT11653 cf_3679 TCMID_I_15602 MOL010639 itcm_i_10996 10997 6-methoxygeniposidic acid 6325623?? CO[C@H]2/C=C(CO)\[C@H]3[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O/C=C(C(=O)O)\[C@@H]23 0 SMIT07816 cf_4505 TCMID_I_31543 MOL006156 itcm_i_10997 10998 4-[(2r,3s,4s,5s)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 83198-63-4 158325 C[C@H]1[C@@H](C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 SMIT10427 MOL009267 itcm_i_10998 10999 buergerinin g 263764-83-6 11217635 C[C@@]12C[C@@H]3[C@@](O1)(CCO2)CC(=O)O3 CC12CC3C(O1)(CCO2)CC(=O)O3 0 SMIT14516 TCMID_I_2708 itcm_i_10999 11000 (3s,3ar)-5-isopropylidene-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1h-azulene 10932599 C[C@H]1CCC2=C(CCC(=C(C)C)C[C@H]12)C 0 SMIT12626 MOL011773 itcm_i_11000 11001 cellon 79-34-5 6591 CHEMBL47258 C(C(Cl)Cl)(Cl)Cl C(C(Cl)Cl)(Cl)Cl 0 SMIT13590 MOL012864 itcm_i_11001 11002 7-chloroarctinone b 102054-40-0 44511380 CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CCl CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CCl 2 SMIT05296 MOL003172 itcm_i_11002 11003 4-(bromomethyl)-2-hydroxybenzoic acid 19069090 C1=CC(=C(C=C1CBr)O)C(=O)O C1=CC(=C(C=C1CBr)O)C(=O)O 1 SMIT12277 MOL011358 itcm_i_11003 11004 trans-1,3-phytodiene C=C(C)/C=C/C[C@H](C)CCC[C@H](C)CCC[C@H](C)CC 0 SMIT17212 cf_2291 TCMID_I_17248 itcm_i_11004 11005 sophorabioside 2945-88-2 11968944 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O 3 SMIT07631 TCMID_I_20064 MOL005946 itcm_i_11005 11006 achyranthoside ii C[C@H]2CC[C@@]1(C(=O)O)CCC(C)(C)C[C@@H]1/C(C)=C/C[C@H]4[C@@]2(C)CC[C@H]5C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@H]3O)CC[C@]45C 0 SMIT14168 cf_4360 TCMID_I_544 itcm_i_11006 11007 pear oil 628-63-7 12348 CHEMBL47769 CCCCCOC(=O)C CCCCCOC(=O)C 0 SMIT11709 MOL010703 itcm_i_11007 11008 jionoside d_qt 638-95-9 73170 CHEMBL455357 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C 0 SMIT08256 MOL006684 itcm_i_11008 11009 gypenoside l 94987-09-4 154726835 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O)C 0 SMIT10973 TCMID_I_25607 MOL009893 itcm_i_11009 11010 para-hydroxy-acetophenone 99-93-4 7469 CHEMBL201083 CC(=O)C1=CC=C(C=C1)O CC(=O)C1=CC=C(C=C1)O 1 SMIT01871 TCMID_I_23732 itcm_i_11010 11011 isolapachol 4042-39-1 5376552 CHEMBL62718 CC(C)/C=C/C1=C(C2=CC=CC=C2C(=O)C1=O)O CC(C)C=CC1=C(C2=CC=CC=C2C(=O)C1=O)O 1 SMIT05806 MOL003787 itcm_i_11011 11012 aristololactam a iiia 97399-91-2 10356352 CHEMBL388956 COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O 3 SMIT02932 TCMID_I_27139 MOL000307 itcm_i_11012 11013 (2ar,3r,5as,5bs,7as,9s,11ar,12as)-3-((s,z)-6-ethoxy-2,6-dimethylhept-4-en-1-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-ol O=C(O)C4O[C@@H](Oc3cc(O)c2c(=O)c(O)c(c1ccc(O)cc1)oc2c3O)[C@H](O)[C@@H](O)[C@@H]4O 3 SMIT07980 MOL006338 itcm_i_11013 11014 javanicoside f 11445415 CHEMBL510116 CC/C(=C/C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@]5(C=C(C(=O)[C@H]([C@@H]5C[C@H]4OC1=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC)/C CCC(=CC(=O)OC1C2C34COC2(C(C(C3C5(C=C(C(=O)C(C5CC4OC1=O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC)C 0 SMIT16118 cf_5748 TCMID_I_11856 itcm_i_11014 11015 Α-spinasterol 481-18-5 5281331 CHEMBL487783 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT00570 TCMID_I_20152 MOL004718 itcm_i_11015 11016 selina-4(14),7(11)-dien-8-one 13986099 CC(=C1C[C@@H]2C(=C)CCC[C@@]2(CC1=O)C)C CC(=C1CC2C(=C)CCCC2(CC1=O)C)C 0 SMIT02740 MOL000060 itcm_i_11016 11017 glucofrangulin 23313-21-5 99649 CHEMBL464360 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT04183 MOL001829 itcm_i_11017 11018 ilekudinoside i 21635829 CHEMBL446525 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C 0 SMIT08115 TCMID_I_10977 MOL006510 itcm_i_11018 11019 2-methylcardol monoene 50423-13-7 6452209 CHEMBL470556 CCCCCC/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O CCCCCCC=CCCCCCCCC1=CC(=C(C(=C1)O)C)O 1 SMIT11948 MOL010989 itcm_i_11019 11020 7beta-(3-ethyl-cis-crotonoyloxy)-14-hydroxy-notonipetranone COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11092 MOL010013 itcm_i_11020 11021 cistanoside g C[C@@H]3O[C@@H](OCCc1ccc(O)cc1)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O 1 cf_4746 TCMID_I_3757 itcm_i_11021 11022 methyl (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate 422680 11069533 CHEMBL273086 C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C 0 SMIT10063 MOL008844 itcm_i_11022 11023 methyl (4s,5e,6s)-5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate 91679-27-5 11351007 COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC 0 SMIT06997 MOL005205 itcm_i_11023 11024 (3s,5s,9r,10r,13r,14r,17r)-17-((s,e)-6-hydroxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol COc4cc(C(=O)O[C@H]1[C@H](O)C2(O)CO[C@H]3C[C@H]1C2[C@@H](O)O3)ccc4O 1 SMIT07978 MOL006336 itcm_i_11024 11025 darutoside_qt 59219-65-7 44715524 CHEMBL4105670 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C 0 SMIT06137 MOL004173 itcm_i_11025 11026 2-methyl-1,3-cyclopentadione 765-69-5 13005 CHEMBL363186 CC1C(=O)CCC1=O CC1C(=O)CCC1=O 0 SMIT11159 MOL010088 itcm_i_11026 11027 butylcyclobutane 544591 CCCCC1CCC1 CCCCC1CCC1 0 SMIT08914 MOL007492 itcm_i_11027 11028 vitamin b1 59-43-8 6042 TCMID_I_22538 itcm_i_11028 11029 majoroside f4_qt 114019-99-7 CC(C)(O)/C=C/CC(C)(O)[C@H]1CCC4(C)[C@@H]1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13409 MOL012671 itcm_i_11029 11030 butyl lucidenate n 46184563 CHEMBL1083811 CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CCCCOC(=O)CCC(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12087 TCMID_I_27727 MOL011153 itcm_i_11030 11031 (3s,3ar,8ar)-3,8a-dihydroxy-5-isopropylidene-3,8-dimethyl-1,2,3a,4-tetrahydroazulen-6-one 116425-35-5 11776892 CHEMBL2332431 CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O CC1=CC(=O)C(=C(C)C)CC2C1(CCC2(C)O)O 0 SMIT03399 MOL000897 itcm_i_11031 11032 8-[[(2s)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxy-coumarin 23971-42-8 1803558 CC1([C@@H](O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C 2 SMIT14035 MOL013382 itcm_i_11032 11033 bornyl 6448 CHEMBL1439452 CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT19110 TCMID_I_30676 itcm_i_11033 11034 nimbolidin b 76689-94-6 6440553 C/C=C(\C)/C(=O)O[C@H]1[C@H]2C3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C 1 SMIT07025 cf_1420 TCMID_I_15597 MOL005240 itcm_i_11034 11035 3,5-di-t-butylphenol 1138-52-9 70825 CHEMBL321841 CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C 1 SMIT11558 MOL010522 itcm_i_11035 11036 dichotomide i 11244683 CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC(=O)OC)C3=CC=CC=C3N2 CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC(=O)OC)C3=CC=CC=C3N2 3 SMIT15030 TCMID_I_5419 itcm_i_11036 11037 6-gingediacetate 43615-75-2 CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 1 SMIT04715 TCMID_I_31025 MOL002490 itcm_i_11037 11038 hedyotol c4,4''-di-o-Β-d-glucopyranoside 21636184 COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC 3 SMIT15709 TCMID_I_9283 itcm_i_11038 11039 (3r)-3-methylpentan-1-ol 70224-28-1 6999792 CC[C@@H](C)CCO CCC(C)CCO 0 SMIT05057 MOL002889 itcm_i_11039 11040 pseudotaraxasterol 464-98-2 3034659 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C 0 SMIT05283 TCMID_I_18057 MOL003156 itcm_i_11040 11041 cnidilide 648002 160710 CHEMBL2252753 CCCC[C@H]1[C@H]2CCC=C[C@H]2C(=O)O1 CCCCC1C2CCC=CC2C(=O)O1 0 SMIT04429 TCMID_I_3855 MOL002127 itcm_i_11041 11042 7-methoxy-2-methyl isoflavone 19725-44-1 354368 CHEMBL1322285 CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3 CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3 3 SMIT01043 TCMID_I_14018 MOL003896 itcm_i_11042 11043 o-toluene diamine 823-40-5 13205 CHEMBL1489438 CC1=C(C=CC=C1N)N CC1=C(C=CC=C1N)N 1 SMIT03388 MOL000881 itcm_i_11043 11044 trigofoenoside e1 76152868 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 cf_2978 itcm_i_11044 11045 leonuride 52949-83-4 6325127 CHEMBL3810218 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT03860 TCMID_I_28505 MOL001436 itcm_i_11045 11046 ginnol 504-55-2 25240035 CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O 0 SMIT05173 TCMID_I_24492 MOL003030 itcm_i_11046 11047 dehydroabietan 19407-28-4 86869 CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C 1 SMIT12756 MOL011916 itcm_i_11047 11048 vulgarsaponin b 5315276 CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)O)O)C)C)C)O)O)O 0 SMIT08334 cf_5533 TCMID_I_22606 MOL006766 itcm_i_11048 11049 amomumoside COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT08952 MOL007539 itcm_i_11049 11050 dehydrobruceantinol 3954719 CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC 0 SMIT09394 MOL008062 itcm_i_11050 11051 kushenol m 101236-51-5 180948 CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)O)C 2 SMIT08181 TCMID_I_12362 MOL006586 itcm_i_11051 11052 vilmorrianine c 73870-35-6 20055981 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC 1 SMIT04052 TCMID_I_22466 MOL001676|MOL002011|MOL006283 itcm_i_11052 11053 mucinsaeure 526-99-8 3037582 CHEMBL1232958 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O 0 SMIT08386 MOL006830 itcm_i_11053 11054 18-(Β-d-oxy glucose)-28-oxo-12-oleanolic acid-3Β-3-o-(Β-d-glucose)-Β-d-glucuronic acid methylester COC(=O)C8O[C@@H](OC6CCC5(C)C4C/C=C\3C1CCC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)C(O)C(O[C@H]7OC(CO)C(O)C(O)C7O)[C@@H]8O 0 SMIT13202 MOL012453 itcm_i_11054 11055 tenuifolin TCMID_I_20923 itcm_i_11055 11056 2-methoxyphenylacetone 5211-62-1 78887 CC(=O)CC1=CC=CC=C1OC CC(=O)CC1=CC=CC=C1OC 1 SMIT11590 MOL010561 itcm_i_11056 11057 dahuribirin a 11017376 CC(=CCOC1=C2C(=CC3=C1O[C@@]4(C=C3)O[C@@H](C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C=CO2)C CC(=CCOC1=C2C(=CC3=C1OC4(C=C3)OC(C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C=CO2)C 5 SMIT14880 TCMID_I_4596 itcm_i_11057 11058 8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-5-chromenol C/C1=C/[C@@H](O)[C@H](C(C)C)C[C@H]1O 0 SMIT06687 MOL004838 itcm_i_11058 11059 hypolaetin 27696-41-9 5281648 CHEMBL1829395 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O 3 SMIT09185 MOL007819 itcm_i_11059 11060 3-methoxyfuranoguaia-9- en-8-one CO[C@H]3C[C@@H]2/C(C)=C\C(=O)c1c(C)coc1[C@H]2[C@@H]3C 1 SMIT03624 MOL001156 itcm_i_11060 11061 zinc04027388 1059-14-9 115250 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C 0 SMIT06084 MOL004111 itcm_i_11061 11062 5,7,8,3'-tetrahydroxy-3,4'-dimethoxy flavone 5321861 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O 3 SMIT08851 TCMID_I_21080 MOL007407 itcm_i_11062 11063 3-furyl-2-ethylacrolein 770-27-4 6435826 CC/C(=C\C1=CC=CO1)/C=O CCC(=CC1=CC=CO1)C=O 1 SMIT10210 MOL009017 itcm_i_11063 11064 allylbenzoate 583-04-0 11406 CHEMBL4078776 C=CCOC(=O)C1=CC=CC=C1 C=CCOC(=O)C1=CC=CC=C1 1 SMIT12977 MOL012183 itcm_i_11064 11065 kaempferol-3-arabinoside 28384-70-5 O=c3c(OC1OC[C@@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc4cc(O)cc(O)c34 3 SMIT11125 MOL010054 itcm_i_11065 11066 (2ar,5s,6as,6bs,8as,8bs,11as,12ar,12br)-10-isopentyl-6a,8a,9-trimethyl-2,2a,3,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-hexadecahydro-1h-naphtho[2',1':4,5]indeno[2,1-b]furan-5-ol CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09855 MOL008593 itcm_i_11066 11067 sangisorbigenin 6812-98-2 101967102 CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O)C)C)(C)C)O)C)C 0 SMIT02402 TCMID_I_25071 itcm_i_11067 11068 cyclopentenone 930-30-3 13588 CHEMBL52190 C1CC(=O)C=C1 C1CC(=O)C=C1 0 SMIT07681 MOL006000 itcm_i_11068 11069 23-o-acetyl-12β-hydroxysolasodine CC(=O)NC1CCCC[C@@]16O[C@H]5C[C@H]4[C@@H]3C/C=C\2C[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5[C@@H]6C 0 cf_7239 TCMID_I_37260 MOL007352 itcm_i_11069 11070 (3r,4r)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 25488-59-9 384877 CHEMBL476709 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC 2 SMIT05387 MOL003290 itcm_i_11070 11071 (e)-1-isopropyldisulfanylprop-1-ene C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09031 MOL007633 itcm_i_11071 11072 swertimarin itcm_i_11072 11073 beta-sitosterol dodecantate CCCCCCCCCCC(=O)CO[C@H]4CC[C@@]1(C)/C(=C\C[C@H]2[C@H]1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@H]23)C4 0 SMIT04134 MOL001769 itcm_i_11073 11074 dammara-24-ene-3beta,20-diol SMIT19015 TCMID_I_26049 itcm_i_11074 11075 harmonyl 131-01-1 8550 CHEMBL1200515 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3 SMIT04821 MOL002609 itcm_i_11075 11076 celacinnine 53938-05-9 6452921 C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C=CC3=CC=CC=C3 2 SMIT05323 TCMID_I_3357 MOL003207 itcm_i_11076 11077 22-stigmasten-3-one 91692436 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT10244 MOL009061 itcm_i_11077 11078 gibberellin glucoside iii C/C3=C(C(=O)O)/C(=O)C[C@@H]4CCC[C@]2(C(=O)Nc1ccccc12)N34 1 SMIT07039 MOL005254 itcm_i_11078 11079 neowilforine 24883722 C[C@@H]1C2[C@@H]([C@@H]([C@@]3(C14CC(COC(=O)C5=C(CCC(C(=O)O2)C)N=CC=C5)(C(C4OC(=O)C)C([C@H]3OC(=O)C)OC(=O)C)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6 2 cf_7057 TCMID_I_15467 MOL003274 itcm_i_11079 11080 bht-oh 10396-80-2 146102 CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)O CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)O 0 SMIT09991 MOL008766 itcm_i_11080 11081 Β-sitosterol 3-o-Β-d-(6-o-oleyl)glucopyranoside 53657-29-7 6438482 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O 0 SMIT03760 MOL001317 itcm_i_11081 11082 isodalbergin 5318543 COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O 3 SMIT06036 TCMID_I_11362 MOL004053 itcm_i_11082 11083 trans-ionone CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11781 MOL010787 itcm_i_11083 11084 ilexoside ii 21635825 CHEMBL503930 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O 0 SMIT08727 MOL007258 itcm_i_11084 11085 maristeminol C[C@]1(C)[C@@H](O)[C@H](O)C[C@]2(C)C3CC[C@](C)(O)[C@H]4C[C@H](CCC12)C[C@@H]34 0 SMIT03236 TCMID_I_27001 MOL000691 itcm_i_11085 11086 (s)-phenethyl 2-bromopropanoate C[C@H](Br)C(=O)OCCc1ccccc1 1 SMIT05219 MOL003085 itcm_i_11086 11087 kaikasaponin iii_qt 115330-90-0 188384 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT05693 MOL003654|MOL013325 itcm_i_11087 11088 mulberrofuran n 5319929 CC(=CCC1=C(C(=C(C=C1O)OC)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C 3 SMIT13462 TCMID_I_15040 MOL012729 itcm_i_11088 11089 13657-68-6 13657-68-6 6441391 C[C@H]1CC/C=C(/CC(=O)[C@@H](CC1=O)C(C)C)\C CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C 0 SMIT03398 MOL000896 itcm_i_11089 11090 gly 56-40-6 750 CHEMBL773 C(C(=O)O)N C(C(=O)O)N 0 SMIT02731 MOL000050 itcm_i_11090 11091 5-but-3-en-1-ynyl-[2,2']bithiophenyl 1134-61-8 70813 CHEMBL2252901 C=CC#CC1=CC=C(S1)C2=CC=CS2 C=CC#CC1=CC=C(S1)C2=CC=CS2 2 SMIT13559 MOL012831 itcm_i_11091 11092 saikosaponin c_qt 20736-08-7 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4CC[C@@]5(C)C(CC[C@]6(C)C5C=CC78OCC9(CCC(C)(C)C[C@H]79)[C@H](O)C[C@@]68C)C4(C)C)[C@H](O)[C@H](O)[C@H]1O 0 SMIT06569 MOL004702 itcm_i_11092 11093 pelargonidin-3,5-diglucoside 17334-58-6 167642 C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-] C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-] 3 SMIT01061 TCMID_I_16769 MOL004442 itcm_i_11093 11094 24-o-acetyl-7,8-didehydrocimigenol-3-Β-d-xyloside [H].CC(=O)OC(C1CC(C)[C@H]6C(C1)C(O)C7(C)/C4=C/CC3C(C)(C)C(O[C@H]2OCC(O)C(O)C2O)CCC35C[C@@]45CCC67C)C(C)(C)O.[H] 0 SMIT12815 MOL011996 itcm_i_11094 11095 acutumine 17088-50-5 10200848 CHEMBL391628 CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC 0 SMIT03174 TCMID_I_603 MOL000619 itcm_i_11095 11096 octadecanoic acid TCMID_I_23678 itcm_i_11096 11097 (3r,6e,10e)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol 17430-10-3 11335274 CC(=CCC/C(=C/CC/C(=C/CC[C@](C)(C=C)O)/C)/C)C CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C 0 SMIT05971 MOL003978 itcm_i_11097 11098 isosophocarpine 68398-59-4 O=C1/C=C\CC2[C@H]3CCC[N@]4CCC[C@H](CN12)[C@H]34 0 SMIT08171 MOL006568 itcm_i_11098 11099 norbellidifodin 5281626 CHEMBL184574 C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT16900 TCMID_I_15709 itcm_i_11099 11100 (3r,4r)-2',7-dihydroxy-4',5'-dimethoxy-4-[(3r)-2',7-dihydroxy-4'-methoxyisoflavan-5'-yl]isoflavan COc1cc(C)c(O)cc1OC.COc3cc(O)c([C@H]2COc1cc(O)ccc1C2)cc3[C@H]5CCOc4cc(O)ccc45 4 SMIT05122 MOL002976 itcm_i_11100 11101 secologanoside C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O 0 SMIT05205 TCMID_I_25311 MOL003071 itcm_i_11101 11102 nornuciferine 54750-04-8 41169 CHEMBL325416 COC1=C(C2=C3[C@H](CC4=CC=CC=C42)NCCC3=C1)OC COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC 2 SMIT08510 TCMID_I_33016 MOL006986 itcm_i_11102 11103 isonepetalactone 17257-15-7 442430 C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C CC1CCC2C1C(=O)OC=C2C 0 SMIT16052 TCMID_I_11559 itcm_i_11103 11104 [(1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate 1079-01-2 11435490 CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C CC(=O)OCC1=CCC2CC1C2(C)C 0 SMIT06471 MOL004581 itcm_i_11104 11105 phaseolin 13401-40-6 91572 CHEMBL448350 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C 2 SMIT03056 TCMID_I_38466 MOL000456 itcm_i_11105 11106 balanophonin 118916-57-7 23252258 CHEMBL253335 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC=O 2 SMIT09312 TCMID_I_2125 MOL007971 itcm_i_11106 11107 2-acridinecarboxylic acid 54328-73-3 3041556 C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)C(=O)O C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)C(=O)O 3 SMIT10841 MOL009755 itcm_i_11107 11108 (2r)-2-methylpentanal 53531-14-9 6994104 CCC[C@@H](C)C=O CCCC(C)C=O 0 SMIT09485 MOL008164 itcm_i_11108 11109 syringaresinol diglucoside 66791-77-3 442830 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT06987 MOL005194 itcm_i_11109 11110 euphorbia factor ti2 64180-96-7 5281363 CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO CCCC=CC=CC=CC(=O)OC12C(C1(C)C)C3C=C(CC4C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)CO 0 SMIT07011 TCMID_I_7615 MOL005221 itcm_i_11110 11111 7-octen-4-ol 53907-72-5 40923 CCCC(CCC=C)O CCCC(CCC=C)O 0 SMIT06505 TCMID_I_15974 MOL004616 itcm_i_11111 11112 ginsenoyne e 126146-63-2 5320336 CCCCCCCC1C(O1)CC#CC#CC(=O)C=C CCCCCCCC1C(O1)CC#CC#CC(=O)C=C 0 SMIT07129 TCMID_I_8451 MOL005355 itcm_i_11112 11113 yuanhuadin 76402-66-9 6440572 CHEMBL1911631 CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO 0 SMIT18269 TCMID_I_22914 itcm_i_11113 11114 dl-demetylcolarine SMIT18423 TCMID_I_23728 itcm_i_11114 11115 1-[1-oxo-3(3,4-methylenedioxy-5-methoxy-phenyl)-2zpropenyl] piperidine 11426270 COC1=CC(=CC2=C1OCO2)/C=C\C(=O)N3CCCCC3 1 SMIT17039 TCMID_I_16371 itcm_i_11115 11116 7-hydroxyaloin a 102052685 C1=CC(=C(C2=C1[C@@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT15805 TCMID_I_9772 itcm_i_11116 11117 pedaliin 22860-72-6 73981696 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT10928 TCMID_I_16745 MOL009846 itcm_i_11117 11118 sanguisorbin e C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O 0 SMIT07569 TCMID_I_19273 MOL005875 itcm_i_11118 11119 stigmasterol-3-(6-linoleoyl)glucopyranoside SMIT17802 TCMID_I_20357 itcm_i_11119 11120 cyclofoetoside b_qt 108333-83-1 441917 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CC4(C5CCC6C(C(CCC67C5(C7)CCC4(C3C(C)CCC(C(C)(C)O)O)C)OC8C(C(C(CO8)O)O)O)(C)CO)C)O)O)O)O)O)O 0 SMIT10752 MOL009655 itcm_i_11120 11122 prangenidin 642-05-7 69502 CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C 3 SMIT05637 MOL003588 itcm_i_11122 11123 falcarindiol 55297-87-5 5283263 CCCCCCC/C=C/C(C#CC#CC(C=C)O)O CCCCCCCC=CC(C#CC#CC(C=C)O)O 0 SMIT04277 TCMID_I_25727 MOL001940 itcm_i_11123 11124 dehydroglaucine 22212-26-6 398788 CHEMBL1412163 CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC 3 SMIT06167 TCMID_I_4922 MOL004206 itcm_i_11124 11125 gypenoside lxxiii 110261-96-6 [H][C@@]7(O[C@H]6[C@H](O)C[C@@]1(C)[C@@]([H])(CC[C@]5(C)[C@]1([H])CC[C@]4([H])[C@](C)(C(C)(CC/C=C(C)\C)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]45C)C6(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT11006 TCMID_I_9174 MOL009926 itcm_i_11125 11126 epilupeol 4439-99-0 5270628 CHEMBL459702 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C 0 SMIT03718 TCMID_I_29077 MOL001271 itcm_i_11126 11127 [(1s)-3-[(e)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] (1r,3r)-3-[(e)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 25402-06-6 5281547 C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C CC=CCC1=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C)C)C 0 SMIT04723 MOL002501 itcm_i_11127 11128 mys 629-62-9 12391 CHEMBL1234557 CCCCCCCCCCCCCCC CCCCCCCCCCCCCCC 0 SMIT03374 MOL000864 itcm_i_11128 11129 isoarticulatin SMIT15979 TCMID_I_11235 itcm_i_11129 11130 tetratetracontane 7098-22-8 23494 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT07014 TCMID_I_32874 MOL005224 itcm_i_11130 11131 (+)-lariciresinol-4-beta-d-glucopyranoside 11972394 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT04188 MOL001834 itcm_i_11131 11132 (3s,7r,8s,9s,10r,13r,14r,17r)-17-((2r,5r)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,7-diol COc3ccc(/C=C/C(=O)O[C@@H]2CC1/C(C(=O)O)=C\O[C@H](O)[C@H]1[C@@H]2C)cc3 1 SMIT07979 MOL006337 itcm_i_11132 11133 delta-hydrooxylysine 10877440 C([C@H](CC(=O)O)N)[C@H](CN)O 0 SMIT19253 TCMID_I_31212 itcm_i_11133 11134 (4r,5s)-5-hydroxyhexan-4-olide 10887941 C[C@@H]([C@H]1CCC(=O)O1)O CC(C1CCC(=O)O1)O 0 SMIT10648 MOL009528 itcm_i_11134 11135 isosakuranetin TCMID_I_11688 itcm_i_11135 11136 2-(4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydro-napthalen-2-yl)-prop-2en-1-ol CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11799 MOL010814 itcm_i_11136 11137 myrtenicacid 92143191 CC1([C@@H]2CC=C([C@H]1C2)C(=O)O)C 0 SMIT16800 TCMID_I_15212 itcm_i_11137 11138 methylcyclohexene 591-49-1 11574 CC1=CCCCC1 CC1=CCCCC1 0 SMIT09903 MOL008660 itcm_i_11138 11139 24r-o-acetyl-7,8-didehydrocimigenol-3-Β-d-araloside [H].CC(=O)OC(C7CC(C)[C@@H]6C5(C)CC[C@@]14CC13CCC(O[C@H]2OCC(O)C(O)C2O)C(C)(C)C3C/C=C4/C5[C@@H](O)[C@]6(O)O7)[C@@](C)(C)O 0 SMIT12821 MOL012004 itcm_i_11139 11140 hecogenin 467-55-0 91453 CHEMBL3185544 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT08757 TCMID_I_9252 MOL007291 itcm_i_11140 11143 panaxadiol 19666-76-3 73498 CHEMBL491655 C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C 0 SMIT07149 TCMID_I_16582 MOL005376 itcm_i_11143 11144 sennidin c 5321255 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO 4 SMIT04548 cf_1633 TCMID_I_19733 MOL002272 itcm_i_11144 11145 monachosorin a 100217-75-2 5319870 CC1=CC2=C(C(=C1CCO)C)C(=O)/C(=C\C3=C(C(=C4C(=C3)CCC4=O)C)CCO)/C2 CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2 2 SMIT13134 TCMID_I_14903 MOL012375 itcm_i_11145 11146 spinosin 72063-39-9 155692 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT03940 TCMID_I_20156 MOL001540 itcm_i_11146 11147 4-methoxymachilin d 51536522 C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)O)OC 2 SMIT16514 TCMID_I_13985 itcm_i_11147 11148 16'-decarbomethoxy-19,20-dihydroconoduramine 102469882 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@H]6C[C@@H]7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(CC7CC)C)C(=O)OC)OC CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC(=C(C=C45)C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC 4 SMIT00915 TCMID_I_25960 MOL004346 itcm_i_11148 11149 myrrhanol c 57401582 CHEMBL1916182 CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/C)/C)C CC(=CCCC(=CCCC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)C)C)C 0 SMIT03507 MOL001026 itcm_i_11149 11150 anacardicacid a 16611-84-0 167551 CHEMBL33778 CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT14274 TCMID_I_1128 itcm_i_11150 11151 hpn 628-62-6 136449 CHEMBL238502 CCCCCCC(=O)N CCCCCCC(=O)N 0 SMIT10811 MOL009723 itcm_i_11151 11152 erythrocentauricacid 118726453 CHEMBL3397163 C1COC(=O)C2=C1C(=CC=C2)C(=O)O 1 SMIT15308 TCMID_I_7334 itcm_i_11152 11153 chrysoeriol 4'-o-(6''-o-acetyl)-Β-d-glucopyrano-side 102371159 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)OC)O)O)O 3 SMIT14658 TCMID_I_3603 itcm_i_11153 11154 7-epi-loganin_qt COC(=O)/C1=C/O[C@@H](O)[C@H]2[C@@H](C)[C@H](O)C[C@@H]12 0 SMIT05234 MOL003100 itcm_i_11154 11155 4alpha,14alpha,24-trimethylcholesta-8,24-dienol 129716078 C[C@@H]1CCC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C(C)CO)C)C)C)C CC1CCCC2(C1CCC3=C2CCC4(C3(CCC4C(C)CCC(=C(C)CO)C)C)C)C 0 SMIT10740 MOL009640 itcm_i_11155 11156 formononetin-7-o-beta-d-glucoside 486-62-4 442813 CHEMBL465980 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT10433 TCMID_I_27567 MOL009277 itcm_i_11156 11157 deoxyandrographiside 10208 CHEMBL41092 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT02445 TCMID_I_25167 itcm_i_11157 11159 4h-1-benzopyran-4-one, 3-((6-deoxy-alpha-l-mennopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)- 55395-07-8 5481982 CHEMBL1728934 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)O 3 SMIT06356 MOL004432 itcm_i_11159 11160 jesaconitine 16298-90-1 441741 CHEMBL3400307 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC 1 SMIT04663 TCMID_I_11864 MOL002423 itcm_i_11160 11161 gynsenoside rd C1[C@@H]2[C@]([C@]3([C@H]([C@@H]1O)[C@H](CC3)[C@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)CCC=C(C)C)C)(CC[C@H]1[C@@]2(CC[C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)C)C SMIT10963 MOL009883 itcm_i_11161 11162 julibroside j10 C=C[C@@](C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%14C[C@]%13(C(=O)O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O[C@@H]6O[C@H]4O[C@@H]3C[C@H](CO)O[C@H]3O[C@@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6O)[C@H](O)C[C@]%12(C)/C(=C\C[C@@H]%11[C@@]%10(C)CC[C@H](O[C@H]9C[C@@H](O)[C@H](O)[C@@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)O9)C(C)(C)[C@@H]%10CC[C@]%11%12C)[C@@H]%13CC%14(C)C)O[C@@H]%15O[C@H](C)[C@@H](O)[C@H](O)[C@H]%15O 0 cf_2739 TCMID_I_11922 itcm_i_11162 11163 4-hydroxy-9-methoxyfuro[3,2-g]chromen-7-one 7471-73-0 5385192 COC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2 COC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2 3 SMIT12613 MOL011754 itcm_i_11163 11164 isomartynoside_qt 94410-22-7 91895373 CHEMBL3359820 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT09165 MOL007793 itcm_i_11164 11165 cyclolinopeptides h SMIT19020 TCMID_I_26064 itcm_i_11165 11166 iso-rhamnetin 3-o-robinobioside O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C1=CC=C(O)C(=C1)OC)CO[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C SMIT09277 MOL007931 itcm_i_11166 11167 eicosene 567040 18936 CCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCC=C 0 SMIT07229 MOL005477 itcm_i_11167 11168 methyl (2s)-3-hydroxy-2-phenylpropanoate 3967-53-1 O=C(OC)C(C=1C=CC=CC1)CO 1 SMIT12407 MOL011524 itcm_i_11168 11169 11-ketomelissic acid COc3cc([C@H]2C(=O)Nc1ccccc12)cc(OC)c3CO 2 SMIT07172 MOL005411 itcm_i_11169 11170 ajaconitine SMIT01872 TCMID_I_23734 itcm_i_11170 11171 quercetin-3-o-[2-o-(6-o-e-feruloyl)-Β-d-glu-copyranosyl]-Β-d-glucopyranoside 169724 CHEMBL71339 CC[C@@H]1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2 3 SMIT17399 TCMID_I_18340 itcm_i_11171 11172 kihadanin a 125276-62-2 180311 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(=O)OC6O)C)(C)C)C CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(=O)OC6O)C)C)C 0 SMIT04862 MOL002659 itcm_i_11172 11173 glechomanolide 38146-68-8 5281466 C/C/1=C\CC2=C(C(=O)OC2C/C(=C/CC1)/C)C CC1=CCC2=C(C(=O)OC2CC(=CCC1)C)C 0 SMIT06219 TCMID_I_8524 MOL004273|MOL013335 itcm_i_11173 11174 lamiophlomiol c COC(=O)/C2=C/O[C@H](O)[C@@H]3[C@@]1(C)O[C@H]1[C@@H](O)[C@]23O 0 cf_2159 TCMID_I_12456 itcm_i_11174 11175 phthalic acid, isobutyl undecyl ester 6423494 CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 SMIT05546 MOL003485 itcm_i_11175 11176 lauryl bromide 143-15-7 8919 CHEMBL3184907 CCCCCCCCCCCCBr CCCCCCCCCCCCBr 0 SMIT05553 MOL003492 itcm_i_11176 11177 indirubin TCMID_I_11022 MOL002309 itcm_i_11177 11178 clematichinenoside ar6 C[C@@H]%14O[C@H](OC[C@@H]%13O[C@H](OC[C@@H]%12O[C@H](O[C@H]%11CO[C@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@H](O[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1O[C@@H]9CC[C@@]8(C)[C@H]7C/C=C\6[C@@H]2CC(C)(C)[C@@H](O)C[C@@]2(C(=O)O[C@H]5O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]6(C)[C@@]7(C)CC[C@@H]8C9(C)C)[C@H]%10O)[C@@H](O)[C@@H]%11O)[C@@H](O)[C@H](O)C%12O)[C@@H](O)[C@H](O)[C@H]%13O)[C@@H](O)[C@H](O)[C@H]%14O 0 SMIT03285 TCMID_I_30495 MOL000755 itcm_i_11178 11179 isopropyl formate 625-55-8 12257 CHEMBL3184082 CC(C)OC=O CC(C)OC=O 0 SMIT07672 MOL005991 itcm_i_11179 11180 8Α-methoxyfuranodiene 91711711 C/C/1=C\CC2=C(C/C(=C/[C@@H](C1)OC)/C)OC=C2C 1 SMIT00445 TCMID_I_13925 MOL001169 itcm_i_11180 11181 ganoderic acid dm 173075-45-1 11784642 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT18304 TCMID_I_23081 MOL011189 itcm_i_11181 11182 1,5,7-trihydroxy-6-methoxy-2-methoxymethylanthracenequinone C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10620 MOL009496 itcm_i_11182 11183 (6r)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 23510-81-8 442911 CHEMBL3814665 CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O 0 SMIT08793 MOL007335 itcm_i_11183 11184 ergosta-7,22-dien-3beta-yl palmitate 129844559 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CCC2C1)CC[C@@H]4[C@H](C)C=C[C@H](C)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3=CCC2C1)CCC4C(C)C=CC(C)C(C)C)C)C 0 SMIT12094 MOL011162 itcm_i_11184 11185 2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid 516-50-7 2733768 CHEMBL412272 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 0 SMIT10060 MOL008840 itcm_i_11185 11188 acetic acid,bornyl ester 76-49-3 93009 CHEMBL3186761 CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT03420 MOL000923 itcm_i_11188 11189 3-acetylanisole 586-37-8 11460 CC(=O)C1=CC(=CC=C1)OC CC(=O)C1=CC(=CC=C1)OC 1 SMIT07342 MOL005613 itcm_i_11189 11190 kaempferol-5-o-arabinoside 16290-07-6 10095180 CHEMBL469441 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT09778 MOL008495 itcm_i_11190 11191 trans-falcarindiol 55297-87-5 56935895 CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O 0 SMIT15377 TCMID_I_7707 itcm_i_11191 11192 1ph5shtetrazol 86-93-1 690730 CHEMBL226652 C1=CC=C(C=C1)N2C(=S)N=NN2 C1=CC=C(C=C1)N2C(=S)N=NN2 2 SMIT11746 MOL010750 itcm_i_11192 11193 n-nonane TCMID_I_15674 itcm_i_11193 11194 picfeltarraegenin iv 82145-61-7 343253 CHEMBL1973579 CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)OC(=O)C)C)C)C)O CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)OC(=O)C)C)C)C)O 0 cf_3704 TCMID_I_17277 itcm_i_11194 11195 (?-borneol itcm_i_11195 11196 cis-zimtsaeure 102-94-3 5372954 C1=CC=C(C=C1)/C=C\C(=O)O C1=CC=C(C=C1)C=CC(=O)O 1 SMIT03745 MOL001301 itcm_i_11196 11197 vernolic acid 503-07-1 6449780 CCCCC[C@@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O CCCCCC1C(O1)CC=CCCCCCCCC(=O)O 0 SMIT06142 MOL004179 itcm_i_11197 11198 (2r,3r)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one 37971-69-0 181132 CHEMBL491541 COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O 2 SMIT09377 MOL008042 itcm_i_11198 11199 (1s)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline-6,7-diol 66277-20-1 O=C2/C=C(O)\C(=C(O)/C=C\c1ccc(O)cc1)C(=O)[C@H]2O 1 SMIT08030 MOL006405 itcm_i_11199 11200 norsanguinarine 522-30-5 97679 C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6 C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6 4 SMIT09891 TCMID_I_15784 MOL008641 itcm_i_11200 11201 1-(1-ethoxyethoxy)hexane 54484-73-0 108244 CCCCCCOC(C)OCC CCCCCCOC(C)OCC 0 SMIT11966 MOL011007 itcm_i_11201 11202 delta-amorphene 16729-01-4 10223 CC1=CC2C(CCC(=C2CC1)C)C(C)C CC1=CC2C(CCC(=C2CC1)C)C(C)C 0 SMIT03171 MOL000615 itcm_i_11202 11203 nsc 308879 19666-76-3 73498 CHEMBL491655 C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C 0 SMIT08920 MOL007504 itcm_i_11203 11204 javanicin 476-45-9 10149 CHEMBL1224810 CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C 1 SMIT04591 cf_5741 TCMID_I_11849 MOL002329 itcm_i_11204 11205 1-methoxyficifolinol 40788-84-9 480872 CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C CC(=CCC1=CC2=C(C=C1O)OC3C2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C 2 SMIT06804 MOL004977 itcm_i_11205 11206 senkyunolide j 24121290 CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1 CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1 0 SMIT17671 TCMID_I_19724 MOL011770 itcm_i_11206 11207 (7as)-4,4,7a-trimethyl-6,7-dihydro-5h-benzofuran-2-one 81800-41-1 157995 CHEMBL2271638 C[C@]12CCCC(C1=CC(=O)O2)(C)C CC1(CCCC2(C1=CC(=O)O2)C)C 0 SMIT03823 MOL001387 itcm_i_11207 11208 cyanidine-3-glucoside 197081 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-] 3 SMIT01977 TCMID_I_24011 itcm_i_11208 11209 ethylcyclohexane 1678-91-7 15504 CHEMBL1882821 CCC1CCCCC1 CCC1CCCCC1 0 SMIT07051 TCMID_I_7430 MOL005268 itcm_i_11209 11210 (7e)-9-hydroxymegastigma-4, 7-dien-3-on-9-o-beta-d-glucopyranoside C[C@@H]9O[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)C3C/C=C\C2=C\1CC(C)(C)CC[C@@]1(CO)[C@@H](O)C[C@@]2(C)[C@]3(C)CCC4[C@]5(C)CO)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT11945 TCMID_I_26155 MOL010986 itcm_i_11210 11211 p-vinylanisole 637-69-4 12507 COC1=CC=C(C=C1)C=C COC1=CC=C(C=C1)C=C 1 SMIT14000 MOL013339 itcm_i_11211 11212 5,8-epidioxyergosta-6,22-dien-3-ol 6433319 CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C24C=CC5(C3(CC[C@@H](C5)O)C)OO4)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C 0 SMIT08480 MOL006943 itcm_i_11212 11213 lapphol e SMIT01998 TCMID_I_24073 itcm_i_11213 11214 st5407144 2651-55-0 2822957 CCOC1=C(C=CC(=C1)C(=O)O)OC CCOC1=C(C=CC(=C1)C(=O)O)OC 1 SMIT05933 MOL003933 itcm_i_11214 11215 niloticin 115404-57-4 14021529 C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C 0 cf_3106 TCMID_I_15589 MOL002660 itcm_i_11215 11216 n-(5-methylisoxazol-3-yl)acetamide 13223-74-0 538625 CC1=CC(=NO1)NC(=O)C CC1=CC(=NO1)NC(=O)C 1 SMIT08479 MOL006942 itcm_i_11216 11217 sibiricoside a_qt 128820-35-9 COC%10(CCC(C)COC1OC(CO)C(O)C(O)C1O)OC9CC8C7C/C=C\6CC(OC5OC(CO)C(OC3OC(CO)C(O)C(OC2OCC(O)C(O)C2O)C3OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CCC6(C)C7CCC8(C)C9C%10C 0 SMIT10845 MOL009760 itcm_i_11217 11218 korsine 5318843 C[C@@H]1CC(C2[C@@H](C3CCC4C([C@@H]3CN2C1)C(C5=C4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)O 0 SMIT10702 cf_1412 TCMID_I_12275 MOL009591 itcm_i_11218 11219 apterin 53947-89-0 57459455 CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT13773 TCMID_I_1536 MOL013075 itcm_i_11219 11220 glaucoside c 11764253 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7C(CO8)OC6=O)C)C)C)OC)O 0 SMIT13647 MOL012929 itcm_i_11220 11221 1,5-dihydroxy-3-methylanthraquinone 21891-63-4 5316800 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O 2 SMIT08066 TCMID_I_6015 MOL006452 itcm_i_11221 11222 ganode-8-en-ricacid g 20055988 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C 0 SMIT15478 TCMID_I_8169 itcm_i_11222 11223 2-undecanone TCMID_I_24301 itcm_i_11223 11224 cyclopentadecane 295-48-7 67525 C1CCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCC1 0 SMIT04000 TCMID_I_33503 MOL001615 itcm_i_11224 11225 xanthanoic acid 30137 65736 CHEMBL520 C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O 2 SMIT08775 MOL007313 itcm_i_11225 11226 eriojaposide b 11060349 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C)/C=C/[C@H]3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)C=CC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O 0 SMIT15302 cf_4419 TCMID_I_7287 itcm_i_11226 11227 farcarineiol CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11122 TCMID_I_25726 MOL010050 itcm_i_11227 11228 anemarrhenasaponin-ia_qt C=C1/C=C(C)\CCC1[C@@H](C)CC/C=C(C)\C 0 SMIT06445 MOL004535 itcm_i_11228 11229 wushanicariin 115516-53-5 3082728 CC(=CCC1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=CC2=O)C4=CC(=C(C(=C4)O)OC)O)C CC(=CCC1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=CC2=O)C4=CC(=C(C(=C4)O)OC)O)C 3 SMIT06306 TCMID_I_22724 MOL004378 itcm_i_11229 11230 acetyljujuboside b 73093046 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 cf_5156 TCMID_I_443 itcm_i_11230 11231 caphnetin 486-35-1 5280569 CHEMBL244948 C1=CC(=C(C2=C1C=CC(=O)O2)O)O C1=CC(=C(C2=C1C=CC(=O)O2)O)O 2 SMIT02447 TCMID_I_25180 itcm_i_11231 11232 phillyrin 101712 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC 2 SMIT05400 TCMID_I_17131 MOL003305 itcm_i_11232 11233 eriobofuran 97218-06-9 178939 CHEMBL1080122 COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O 3 SMIT13328 MOL012584 itcm_i_11233 11234 foron 504-20-1 10438 CHEMBL2766015 CC(=CC(=O)C=C(C)C)C CC(=CC(=O)C=C(C)C)C 0 SMIT03812 MOL001376 itcm_i_11234 11235 (1r)-1,11-α-dihydroxy-3,4-seco-lupa-4(23), 20(29)-diene-3,28-dioic acid 3,11-lactone 28-o-α-l-rhamnopyranosyl-(1->4)-β-d-glucopyranosyl(1->6)-β-d-glucopyranoside C=C(C)[C@@H]7CC[C@]8(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H](CC(=O)[C@H]6[C@@]4(C)CC[C@H]5C(C)(C)C(=O)C[C@@H](O)[C@@]56C)[C@@H]78 0 cf_1562 itcm_i_11235 11236 alpha-maackiain-mono-beta-d-glucoside SMIT19318 TCMID_I_31466 itcm_i_11236 11237 hesperetin 520-33-2 72281 CHEMBL399121 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT04602 TCMID_I_9455 MOL002341 itcm_i_11237 11238 prim-o-beta-d-glucosylcimifugin 80681-45-4 14034912 CHEMBL1734606 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT12610 TCMID_I_28460 MOL011750 itcm_i_11238 11239 (?-galbelgin 443026 CHEMBL4102990 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT15440 TCMID_I_8087 itcm_i_11239 11240 simiarenol 1615-94-7 12442794 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C 0 cf_454 TCMID_I_19885 MOL001871 itcm_i_11240 11241 ecliptasaponin b CC8(C)CCC7(C(=O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C[C@]6(C)/C(=C\CC5C4CC[C@@H](O[C@@H]3OC(CO)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)C(C)(C)C4CC[C@]56C)[C@H]7C8 0 SMIT05461 TCMID_I_6705 MOL003381 itcm_i_11241 11242 escinidin 13844-01-4 185465 CHEMBL487606 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C 0 SMIT11869 MOL010901 itcm_i_11242 11243 juglanin 5041-67-8 5318717 CHEMBL469440 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O 3 SMIT13525 TCMID_I_11894 MOL012794 itcm_i_11243 11244 soyasaponin a5 6326065 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)(C)C)C 0 SMIT10833 cf_2802 TCMID_I_20109 MOL009747 itcm_i_11244 11245 4,5-secoeudesmane C/C6=C/CC[C@@]4(C)C1C[C@](C)(/C3=C1/[C@@H](C)Cc2occ(C)c2C3)[C@@H]4C(=O)c5c(C)coc5C6 2 SMIT06020 MOL004035 itcm_i_11245 11246 daucepsterol 83-48-7 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT02344 TCMID_I_24915 itcm_i_11246 11247 methyl pentadecanoate 7132-64-1 23518 CHEMBL1900809 CCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCC(=O)OC 0 SMIT04173 TCMID_I_14647 MOL001819 itcm_i_11247 11248 nardosinonediol 20489-11-6 134715257 C[C@@H]1CCC=C2[C@]1(C([C@@H](CC2=O)O)C(C)(C)O)C CC1CCC=C2C1(C(C(CC2=O)O)C(C)(C)O)C 0 SMIT16813 TCMID_I_15267 itcm_i_11248 11249 p-ethylcumene 4218-48-8 20197 CCC1=CC=C(C=C1)C(C)C CCC1=CC=C(C=C1)C(C)C 1 SMIT07335 MOL005606 itcm_i_11249 11250 mbd 33984-50-8 99555 COC1=CC=C(C=C1)CNC2=CC=C(C3=NON=C23)[N+](=O)[O-] COC1=CC=C(C=C1)CNC2=CC=C(C3=NON=C23)[N+](=O)[O-] 3 SMIT11280 MOL010218 itcm_i_11250 11251 Β-daucosterol 83-48-7 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT18410 TCMID_I_23663 itcm_i_11251 11252 nordihyolroguaiaretic acid SMIT19393 TCMID_I_31725 itcm_i_11252 11253 ginkgoic acid 22910-60-7 5281858 CHEMBL445177 CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT12006 MOL011051 itcm_i_11253 11254 6-tetradecanone 6836-42-6 81277 CCCCCCCCC(=O)CCCCC CCCCCCCCC(=O)CCCCC 0 SMIT13177 MOL012424 itcm_i_11254 11255 [(3s)-octan-3-yl] acetate 4864-61-3 521238 CCCCCC(CC)OC(=O)C CCCCCC(CC)OC(=O)C 0 SMIT07514 MOL005808 itcm_i_11255 11256 beta-carotene-5,6-epoxide 14192316 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(CCCC3(C)C)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C 0 SMIT19128 TCMID_I_30745 itcm_i_11256 11257 methyl 3-methyl-2-pentenoate 50652-79-4 5362896 CC/C(=C/C(=O)OC)/C CCC(=CC(=O)OC)C 0 SMIT07719 MOL006039 itcm_i_11257 11258 3',5-dihydroxy-4'-methoxyflavone 7-o-Β-glucosyl (1.2)-Α-d- rhamnoseside C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT09014 MOL007612 itcm_i_11258 11259 maysin 70255-49-1 70698181 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O 3 SMIT14025 MOL013369 itcm_i_11259 11260 loroglossin_qt 58139-22-3 185907 CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT09327 MOL007988 itcm_i_11260 11261 farfaratin 126453-63-2 6443977 CC/C(=C/C(=O)O[C@H]1C[C@@H]([C@@H]2[C@@H](C1=C)CC(=O)[C@@H]2C(C)OC(=O)C)C(C)C)/C CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C 0 cf_3717 TCMID_I_7715 itcm_i_11261 11263 (2r,3s)-dihydro-2-(3',5'-dimethoxy-4'-hydroxyphenyl)-7-methoxy-5-acetyl-benzo-furan SMIT15066 TCMID_I_5600 itcm_i_11263 11264 neoacutifolin 101635478 CC(=C)C1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C CC(=C)C1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C 2 cf_3067 TCMID_I_15327 itcm_i_11264 11265 tripterine 34157-83-0 122724 CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O 0 SMIT05309 TCMID_I_23024 MOL003186 itcm_i_11265 11266 1,1-diethylpropylbenzene 829287 20136 CCC(CC)(CC)C1=CC=CC=C1 CCC(CC)(CC)C1=CC=CC=C1 1 SMIT09500 MOL008181 itcm_i_11266 11267 Γ-cadinene 24406-05-1 12306048 CC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT00572 TCMID_I_2851 MOL004724 itcm_i_11267 11268 ginsenoside rh8_qt C/C(C)=C\CCC(C)[C@H]1CCC3[C@@H]1C(O)CC4C/2(C)CCC(O)C(C)(C)C2=C\C(O)C34C 0 SMIT13396 MOL012657 itcm_i_11268 11269 (1s,6r,7r)-7-[(3s)-3-hydroxybutyl]-4-isopropylidene-1-methyl-3-norcaranone 142717-57-5 153942 C[C@@H](CC[C@@H]1[C@@H]2[C@]1(CC(=O)C(=C(C)C)C2)C)O CC(CCC1C2C1(CC(=O)C(=C(C)C)C2)C)O 0 SMIT06266 MOL004327 itcm_i_11269 11270 2h-pyran-2-one, tetrahydro-6-nonyl 2721-22-4 520296 CCCCCCCCCC1CCCC(=O)O1 CCCCCCCCCC1CCCC(=O)O1 0 SMIT08465 MOL006925 itcm_i_11270 11271 5-methyl-2-isopropyl-9-methylethenyldicyclo[4.4.0]dec-1-ene C[C@@H]1[C@H]2C(C[C@@H](C)CC2)=C(C(C)C)[C@@H](C=C)C1 0 SMIT13176 MOL012423 itcm_i_11271 11272 dihydroartemisinin 71939-50-9 3000518 C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C 0 SMIT08864 TCMID_I_23056 MOL007425 itcm_i_11272 11273 dehydroabieticacid methyl ester 14697 CHEMBL12798 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C 1 SMIT14937 TCMID_I_4873 itcm_i_11273 11274 7Β,20,26-trihydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(4'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside_qt COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11387 MOL010328 itcm_i_11274 11275 (5r,6s,9s)-9-isopropenyl-3-isopropylidene-6-methyl-1-oxaspiro[4.4]nonan-2-one C/C(C)=C\CC[C@@H](C)C1/C=C\[C@](C)(O)[C@H](O)C1 0 SMIT06201 MOL004248 itcm_i_11275 11276 neridienone a 53823-05-5 100630 CHEMBL375572 CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C 0 SMIT07416 cf_5602 TCMID_I_15484 MOL005692 itcm_i_11276 11277 methyl (4ar,5r,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate COc3cc(O)c(C2COc1cc(O)ccc1C2)cc3c6c(OC)c(=O)cc([C@H]5COc4cc(O)ccc4C5)c6=O 3 SMIT07727 MOL006048 itcm_i_11277 11278 cupressuflavone 3952-18-9 5281609 CHEMBL1208973 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O 6 SMIT04337 MOL002019 itcm_i_11278 11279 kwangsine 5318907 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C(=C(C=C4)O)C5=C(C=CC6=C5C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C)O 6 SMIT05865 TCMID_I_12391 MOL003854 itcm_i_11279 11280 linalyl butyrate 78-36-4 62321 CCCC(=O)OC(C)(CCC=C(C)C)C=C CCCC(=O)OC(C)(CCC=C(C)C)C=C 0 SMIT03664 TCMID_I_25076 MOL001213 itcm_i_11280 11281 24190-29-2 24190-29-2 5498521 CC1=CCCC([C@H]1/C=C/C(=O)C)(C)C CC1=CCCC(C1C=CC(=O)C)(C)C 0 SMIT04078 MOL001707 itcm_i_11281 11282 obtusifolin 2-glucoside 120163-18-0 442761 CHEMBL517625 CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O 2 SMIT08094 MOL006485 itcm_i_11282 11283 tritriacontane 630-05-7 12411 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT09552 TCMID_I_32591 MOL008236 itcm_i_11283 11285 dahurinol 38908-87-1 71448947 C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O)C)[C@H](C(C)(C)O)O CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)O)C)C(C(C)(C)O)O 0 SMIT00840 TCMID_I_25039 MOL012069 itcm_i_11285 11286 (5s,8s,9s,10r,13r,14r,17s)-17-ethyl-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthrene CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT12235 MOL011313 itcm_i_11286 11287 betulic acid 472-15-1 64971 CHEMBL269277 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O 0 SMIT13541 TCMID_I_24481 MOL012811 itcm_i_11287 11289 1-hydroxy-1,7-bis(4-hydroxy-3-methoxyphernyl)-6-heptene-3,5-dione [C@H](CC(=O)CC(=O)/C=C\C1=CC=C(C(=C1)OC)O)(C1=CC=C(C(=C1)OC)O)O SMIT01165 TCMID_I_9854 MOL004319 itcm_i_11289 11290 flindersiachromone 61828-53-3 441964 CHEMBL481060 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 3 SMIT11538 MOL010493 itcm_i_11290 11291 1,3-dihydroxy-2-hydroxymthylanthraquinone-3-o-xylosyl(1?)-glucoside_qt CC/C=C/CC/C(C)=C/CC/C=C/CC/C=C/CO 0 SMIT07802 MOL006141 itcm_i_11291 11292 Α-terthienyl 65067 CHEMBL90017 C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3 3 SMIT17877 TCMID_I_21002 itcm_i_11292 11293 (2r)-5-methylhexan-2-ol 93031-23-3 6999721 C[C@H](CCC(C)C)O CC(C)CCC(C)O 0 SMIT04936 MOL002747 itcm_i_11293 11294 1,3,5,6-tetrahydroxyxanthone 5084-31-1 5479774 CHEMBL448040 C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT09238 MOL007881 itcm_i_11294 11295 2-cyclopentene-1-undecanoic acid 94300-40-0 110680 C1CC(C=C1)CCCCCCCCCCC(=O)O C1CC(C=C1)CCCCCCCCCCC(=O)O 0 SMIT07674 MOL005993 itcm_i_11295 11296 kryptogenin 468-99-5 21117640 CHEMBL389341 C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO 0 SMIT10884 MOL009800 itcm_i_11296 11297 anacardic acid 16611-84-0 167551 CHEMBL33778 CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT12005 TCMID_I_23302 MOL011050 itcm_i_11297 11298 yadanzigan _qt 76588-87-9 C/C2=C/C(OC1OC(CO)C(O)C(O)C1O)C(O)C5(C)C2CC3OC(=O)C(O)C4(O)C6(C)OCC34C5C(O)C6O 0 SMIT09403 MOL008072 itcm_i_11298 11299 ganoderiol f 114567-47-4 471008 CHEMBL1915761 C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12163 TCMID_I_8184 MOL011235 itcm_i_11299 11300 propanoic acid,3-mercapto-,2-ethylhexyl ester 50448-95-8 92640 CCCCC(CC)COC(=O)CCS CCCCC(CC)COC(=O)CCS 0 SMIT12510 MOL011639 itcm_i_11300 11301 ethenoxycyclohexane 2182-55-0 75129 C=COC1CCCCC1 C=COC1CCCCC1 0 SMIT12512 MOL011641 itcm_i_11301 11302 3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-galactopyranosyl-25(s)-spirost-5(6)-en-3beta-ol_qt C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11438 MOL010385 itcm_i_11302 11303 polyspirostanol po6 SMIT17285 TCMID_I_17666 itcm_i_11303 11304 Γ-octalactone 7704 CHEMBL3559967 CCCCC1CCC(=O)O1 0 SMIT16968 TCMID_I_15961 itcm_i_11304 11305 (e)-3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-2,3-dihydrobenzofuran-5-yl]acrolein 23252258 CHEMBL253335 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O 2 SMIT04368 MOL002056 itcm_i_11305 11306 (1r,2r,4as,6as,6ar,6br,8ar,12ar,14bs)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2h-picene-4a-carboxylic acid 12045007 CHEMBL3114758 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT09726 MOL008433 itcm_i_11306 11307 3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-galactopyranosyl-25(s)-spirost-5(6)-en-3beta,14alpho-diol CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11439 MOL010386 itcm_i_11307 11308 hispidulin,7-(6-e-p-coumaroyl-b-d-glucopyranoside) O=c5c(O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc6cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)c(O)c56 3 SMIT08046 TCMID_I_28964 MOL006430 itcm_i_11308 11309 isodaucenal 639281 CC(=C)[C@H]1CC[C@]2([C@H]1CCC(=CC2)C=O)C 0 SMIT16020 TCMID_I_11364 itcm_i_11309 11310 2-pentadecanone 2345-28-0 61303 CHEMBL3273567 CCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCC(=O)C 0 SMIT05984 TCMID_I_24695 MOL003992 itcm_i_11310 11311 m-ethylphenol 620-17-7 12101 CHEMBL58052 CCC1=CC(=CC=C1)O CCC1=CC(=CC=C1)O 1 SMIT09600 TCMID_I_7471 MOL008292 itcm_i_11311 11312 humulene epoxide 5352470 C/C/1=C\CCC2(C(O2)CC(/C=C/C1)(C)C)C CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C 0 SMIT11563 MOL010528 itcm_i_11312 11313 5-[7-[(2e)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-benzofuran-2-yl]resorcinol 79295-49-1 6440635 CHEMBL461067 CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)/C)C CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)C)C 3 SMIT13458 MOL012724 itcm_i_11313 11314 flavocommelin 16049-42-6 5317357 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O 3 SMIT08390 TCMID_I_7816 MOL006836 itcm_i_11314 11315 (2s,3r,4r,5r,6r)-2-[[(2r,3r,4s,5r,6r)-2-[(1e,5e,9z)-11-[[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-( 103001-36-1 [H][C@@]5(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C3O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O 0 SMIT11406 MOL010350 itcm_i_11315 11316 ar-turmerone 532-65-0 160512 CHEMBL1668333 CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 SMIT06270 TCMID_I_23107 MOL004333 itcm_i_11316 11317 5-beta-androstan-3,17-dione itcm_i_11317 11318 eug 7786-61-0 332 CHEMBL1232595 COC1=C(C=CC(=C1)C=C)O COC1=C(C=CC(=C1)C=C)O 1 SMIT04118 MOL001752 itcm_i_11318 11319 2,2-dimethyloctane 15869-87-1 85150 CCCCCCC(C)(C)C CCCCCCC(C)(C)C 0 SMIT09875 MOL008613 itcm_i_11319 11320 glutelin SMIT18793 TCMID_I_25176 itcm_i_11320 11321 6-methoxy aurapten 28587-43-1 5319406 CHEMBL2346913 CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1)OC)/C)C CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C 2 SMIT14085 TCMID_I_13839 MOL013437 itcm_i_11321 11322 triptolide b 333793 CHEMBL4296866 CC(C)[C@@]12[C@@H](O1)[C@@]3(CC[C@@H]4[C@@](C3=CC2=O)(CCC[C@@]4(C)C(=O)OC)C)O 0 SMIT02137 TCMID_I_24440 itcm_i_11322 11323 azetidinecarboxylic acid 225452 17288 CHEMBL33592 C1CNC1C(=O)O C1CNC1C(=O)O 0 SMIT11434 MOL010381 itcm_i_11323 11324 petroselaidicacid 5282754 CCCCCCCCCCC/C=C/CCCCC(=O)O 0 SMIT17149 TCMID_I_17007 itcm_i_11324 11325 tephrosin 76-80-2 114909 CHEMBL241806 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C 2 SMIT13885 TCMID_I_30328 MOL013198 itcm_i_11325 11326 sumiki's acid 6338-41-6 80642 CHEMBL468037 C1=C(OC(=C1)C(=O)O)CO C1=C(OC(=C1)C(=O)O)CO 1 SMIT04133 MOL001768 itcm_i_11326 11327 7Β,20,26-trihydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(3'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11385 MOL010326 itcm_i_11327 11328 macusine b 6792-07-0 16192 CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO)C CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO)C 2 cf_4063 TCMID_I_13328 itcm_i_11328 11329 yadanzioside i 99132-95-3 10484290 CHEMBL506706 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09419 TCMID_I_22852 MOL008091 itcm_i_11329 11330 (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 3037558 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O 0 SMIT11072 MOL009993 itcm_i_11330 11331 benzoylpaeoniflorin 38642-49-8 21631106 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O 2 cf_498 TCMID_I_2266 itcm_i_11331 11332 violanone COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O 2 SMIT05146 TCMID_I_28581 MOL003002 itcm_i_11332 11333 dehydroabietic acid 1740-19-8 94391 CHEMBL12850 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C 1 SMIT00955 TCMID_I_4872 MOL003782 itcm_i_11333 11334 wilfornine b 44584748 CHEMBL525210 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)O)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)O)OC(=O)C)OC(=O)C 2 SMIT05361 TCMID_I_22671 MOL003256 itcm_i_11334 11335 benzyl beta -gentiobioside OCC3O[C@H](OC[C@H]2O[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]3O 1 SMIT03773 MOL001334 itcm_i_11335 11336 n-(3,4,5-trimethoxyphenyl)formamide 38951-44-9 11052941 COC1=CC(=CC(=C1OC)OC)NC=O COC1=CC(=CC(=C1OC)OC)NC=O 1 SMIT13066 MOL012293 itcm_i_11336 11337 gancaonin b 124596-86-7 5317479 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O)C 3 SMIT06704 TCMID_I_8134 MOL004857 itcm_i_11337 11338 (2s,3s,4r,5r,6r)-6-(3,4,5-trimethoxyphenoxy)tetrahydro-2h-pyran-2,3,4,5-tetraol COc2cc(O[C@@H]1OC(O)C(O)C(O)C1O)cc(OC)c2OC 1 SMIT13713 MOL013006 itcm_i_11338 11339 7Β,20,26-trihydroxy-20(s)-24e-dammaragonene-3-o-Α-l-arabinopyranose-(l-2)-Β-d-(6'-acetyl)-glucopyranoside COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11384 MOL010325 itcm_i_11339 11340 9,12,15-docosatrienol CCCCCC/C=C/C/C=C/CCCCCCCCCCCO 0 SMIT13381 MOL012642 itcm_i_11340 11341 d-linalool 126-90-9 67179 CHEMBL4452537 CC(=CCC[C@@](C)(C=C)O)C CC(=CCCC(C)(C=C)O)C 0 SMIT01774 TCMID_I_23496 itcm_i_11341 11342 licoricidin 30508-27-1 480865 CHEMBL1929043 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C 2 SMIT06724 TCMID_I_12787 MOL004877 itcm_i_11342 11343 wilfotrine CC(=O)OC[C@@]15[C@@H](C)[C@@H](OC(C)=O)[C@H]2C(OC(C)=O)[C@@]16O[C@]2(C)COC(=O)c3cccnc3CC[C@](C)(O)C(=O)OC([C@@H](OC(=O)c4ccoc4)[C@H]5OC(=O)OC(C)=O)[C@@]6(C)O 2 SMIT05374 cf_7112 TCMID_I_22679 MOL003271 itcm_i_11343 11344 4-methylheptane 589-53-7 11512 CCCC(C)CCC CCCC(C)CCC 0 SMIT11282 MOL010220 itcm_i_11344 11345 diosbuilbin l C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10870 MOL009786 itcm_i_11345 11346 citrusin a_qt COc2cc([C@H](O)C(CO)Oc1ccc(/C=C/CO)cc1OC)ccc2O 2 SMIT14087 MOL013439 itcm_i_11346 11347 7-acetoxy-2-methylisoflavone 3211-63-0 268208 CHEMBL243089 CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3 CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3 3 SMIT06815 TCMID_I_259 MOL004991 itcm_i_11347 11348 5,7-dihydroxy-3-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromone 544-63-8 11005 CHEMBL111077 CCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC(=O)O 0 SMIT09779 MOL008496 itcm_i_11348 11349 curculigoside c_qt CC(=O)CC([C@H](C)C[C@@H](C)/C4=C/3C[C@H](O)[C@@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)[C@@](C)(C)O 0 SMIT06130 MOL004166 itcm_i_11349 11350 cynanoside,p4 CO[C@@H]5C[C@H](O[C@H]4C/C3=C/CC2C(=O)C(C)(/C1=C/C(=O)O[C@H]1C)CCC2[C@]3(C)C[C@@H]4O)OC[C@H]5O[C@H]8C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](OCC6OC(CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](C)O7)[C@@H](C)O8 0 SMIT08443 TCMID_I_29041 MOL006903 itcm_i_11350 11351 3-butynol 927-74-2 13566 C#CCCO C#CCCO 0 SMIT12777 MOL011947 itcm_i_11351 11352 3,7-dimethyl-cyclopenta cyclooctene CO[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@H]2O)c3ccc(O)c(O)c3 2 SMIT11757 MOL010761 itcm_i_11352 11353 magnolone 21668714 CHEMBL2236570 COC1=C(C=C(C=C1)C(=O)[C@@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC4=C(C=C3)OCO4)OC 2 SMIT12935 TCMID_I_27994 MOL012137 itcm_i_11353 11354 archangelicin 2607-56-9 5281371 CHEMBL1426896 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C 2 cf_4964 TCMID_I_1619 itcm_i_11354 11355 ilekudinoside f 21635826 CHEMBL510013 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(=C)[C@@]([C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(=C)C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O 0 SMIT08111 TCMID_I_10974 MOL006506 itcm_i_11355 11356 (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol 32773-56-1 22392424 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C 0 SMIT07115 MOL005340 itcm_i_11356 11357 phlorofucofuroeckol a 128129-56-6 130976 CHEMBL510508 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O 6 SMIT11638 TCMID_I_17159 MOL010620 itcm_i_11357 11358 isoeleutherol glucoside 11968633 CC1C2=C(C=C3C=CC=C(C3=C2OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O1 2 cf_3938 TCMID_I_11406 MOL005058 itcm_i_11358 11359 beta-gurjunene 73464-47-8 6450812 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CCC3=C CC1CCC2C(C2(C)C)C3C1CCC3=C 0 SMIT04597 MOL002335 itcm_i_11359 11360 macrostemonoside f_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09035 MOL007642 itcm_i_11360 11361 gama-dirchroine SMIT02126 TCMID_I_24418 itcm_i_11361 11362 4'-o-Β-glucopyranosyl-5-o-methylvisamminol 11115230 CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCC/C=C/CCCCCC)O)O 0 SMIT15627 TCMID_I_8683 itcm_i_11362 11363 gomisin-a 58546-54-6 3001662 CHEMBL403578 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 2 SMIT10167 MOL008968 itcm_i_11363 11364 Β-farnesene 5281517 CC(=CCC/C(=C/CCC(=C)C=C)/C)C 0 SMIT15383 TCMID_I_7729 itcm_i_11364 11365 (1r,3ar,5r,5as,8ar,9s,9as)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1h-azuleno[7,6-d]furan-2,8-dione 14996421 C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1CCC3=O)C)O 0 SMIT12597 MOL011728 itcm_i_11365 11366 melilotoside 618-67-7 5280759 CHEMBL374212 C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT06076 MOL004101 itcm_i_11366 11367 laricitrin-3-o-bata-glucopyranoside c1c(cc(c2c1oc(c(c2=O)O[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO)c1cc(c(c(c1)OC)O)O)O)O SMIT10435 TCMID_I_27465 MOL009279 itcm_i_11367 11368 chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside 5315852 CHEMBL109609 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O 3 SMIT04526 TCMID_I_30775 MOL002245 itcm_i_11368 11369 (5s,6s,7r)-2-[2-(2-acetoxyphenyl)ethyl]-5α,6β,7α-triacetoxy-5,6,7,8-tetrahydrochromone (ah9) CC(=O)Oc1ccccc1CCc3cc(=O)c2c(C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)o3 2 cf_1276 itcm_i_11369 11370 triterpenoid glycoside 1_qt CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11916 MOL010953 itcm_i_11370 11371 5'-Β-d-glucopyranosyloxyjasmonic acid COc2ccc1ccc(=O)oc1c2C[C@H]3OC(C)(C)OC3(C)C 2 SMIT07857 MOL006200 itcm_i_11371 11372 andrographidine f_qt 13963777 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=C(C=C3)O)OC)OC)OC 3 SMIT09546 MOL008230 itcm_i_11372 11373 lucidoline SMIT01717 TCMID_I_23359 itcm_i_11373 11374 cynanversicoside SMIT02347 TCMID_I_24918 itcm_i_11374 11375 cantleyine 30333-81-4 442515 C[C@H]1[C@H](CC2=C(C=NC=C12)C(=O)OC)O CC1C(CC2=C(C=NC=C12)C(=O)OC)O 1 SMIT10462 TCMID_I_3103 MOL009314 itcm_i_11375 11376 (3r)-3-phenylbutanal 42307-58-4 10877278 C[C@H](CC=O)C1=CC=CC=C1 CC(CC=O)C1=CC=CC=C1 1 SMIT12497 MOL011626 itcm_i_11376 11377 3-o-isobutyryl derivative CO[C@](C)(CO)c1ccc(C)cc1OC(=O)C(C)C 1 SMIT03143 TCMID_I_26978 MOL000582 itcm_i_11377 11378 (20s,22r)-spirost-25(27)-en-1β,3β,5β-trihydroxy-1-o-β-d-xyloside C=C1CC[C@@]7(OC1)OC6CC5C4CC[C@]3(O)C[C@@H](O)C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@]3(C)C4CC[C@]5(C)C6[C@@H]7C 0 cf_6936 itcm_i_11378 11379 kudinoside e 101690808 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT08123 TCMID_I_12299 MOL006518 itcm_i_11379 11380 4,7-dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan 129394 CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O 2 SMIT00902 TCMID_I_5984 MOL013117 itcm_i_11380 11381 7-(5',6'-dihydroxy-3',7'-dimethylocta-2',7'-dienyloxy)-coumarin C=C(C)[C@@H](O)[C@H](O)C/C(C)=C/COc2ccc1ccc(=O)oc1c2 2 cf_3055 itcm_i_11381 11382 lucidenicacid e2 71561377 CHEMBL2337650 CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C 0 SMIT16349 TCMID_I_13023 itcm_i_11382 11383 (2s,3r,4s,5s,6r)-2-[4-[(2s,3r,4s)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 14033813 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 2 SMIT10208 MOL009014 itcm_i_11383 11384 thalisopine 22226-72-8 179390 CHEMBL443881 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC 4 SMIT10042 TCMID_I_21247 MOL008820 itcm_i_11384 11385 5,6-dihydroxy-2,7,3',4'-tetramethoxyflavonol 14376225 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)OC 3 SMIT11485 MOL010434 itcm_i_11385 11386 gentirigeoside e_qt CC6(C)OC(C(=O)O)(C1CCC23C1CC[C@H]4C2[C@]3(C)CCC5C(C)(C)[C@@H](O)CC[C@]45C)C[C@H](O)[C@@H]6O 0 SMIT05280 MOL003151 itcm_i_11386 11387 polygosides a_qt C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11451 MOL010398 itcm_i_11387 11388 6-methoxyflavone 26964-24-9 147157 CHEMBL137586 COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3 COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3 3 SMIT04226 MOL001876 itcm_i_11388 11389 niga-ichigoside f1 aglycone 70868-78-9 490367 CHEMBL515920 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT09731 MOL008439 itcm_i_11389 11390 d-piperitone 6091-50-5 61362 CC1=CC(=O)[C@@H](CC1)C(C)C CC1=CC(=O)C(CC1)C(C)C 0 SMIT12695 MOL011848 itcm_i_11390 11391 (3beta,14alpha)-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl(1-4)-beta-d-galacopyranosyl-14-hydroxy-(25s)-spirost-5-ene C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11450 MOL010397 itcm_i_11391 11392 methyl commate e C[C@H]5CC[C@]4(C)CC[C@]1(C)/C(=C\C[C@H]2C1CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@H](O)[C@@H](C)[C@@]23C)[C@H]4[C@@H]5C.CC 0 SMIT03552 MOL001074 itcm_i_11392 11393 7,8-dehydropenstemoside_qt [H][C@]34/C=C\C2=C\1CC(C)(C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@@]5([H])C(C)(C)C(O)CC[C@]45C 0 SMIT07245 MOL005497 itcm_i_11393 11394 linderazulene 489-79-2 656393 CHEMBL503851 CC1=C2C=C3C(=COC3=CC(=C2C=C1)C)C CC1=C2C=C3C(=COC3=CC(=C2C=C1)C)C 1 SMIT03425 TCMID_I_12864 MOL000931 itcm_i_11394 11395 Β-elemene 6918391 CHEMBL448502 CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C 0 SMIT15232 TCMID_I_6740 itcm_i_11395 11396 oriediterpenol 5320304 CC1C[C@@]23CCC4[C@](C2CC(=O)[C@@H]1C3)(CC[C@H](C4(C)C)O)C 0 cf_6070 TCMID_I_16174 itcm_i_11396 11397 rhodomollein ii C=C2[C@@H]1CC[C@H]4[C@H](O)[C@@]1(C[C@@H](O)[C@@]3(O)[C@@H]2C[C@H](O)C3(C)C)C[C@@]4(C)O 0 cf_4348 TCMID_I_18790 itcm_i_11397 11398 trans-p-2-menthen-1-ol 29803-81-4 122484 CC(C)[C@@H]1CC[C@@](C=C1)(C)O CC(C)C1CCC(C=C1)(C)O 0 SMIT01164 TCMID_I_13764 MOL002829 itcm_i_11398 11399 baohuoside i TCMID_I_2138 itcm_i_11399 11400 ricinine TCMID_I_18825 itcm_i_11400 11401 gynsenoside rd_qt C1[C@@H]2[C@]([C@]3([C@@H]([C@@H]1O)[C@H](CC3)[C@](O)(C)CCC=C(C)C)C)(CC[C@H]1[C@@]2(CC[C@@H](C1(C)C)O)C)C SMIT10964 MOL009884 itcm_i_11401 11402 cyclopropyl ketone 1121-37-5 70721 C1CC1C(=O)C2CC2 C1CC1C(=O)C2CC2 0 SMIT04687 MOL002457 itcm_i_11402 11403 aconitan 165269 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)OC)COC 0 SMIT18747 TCMID_I_24996 itcm_i_11403 11404 ganoderic acid v1 131752702 C/C(=C\CCC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)O)/C(=O)O CC(=CCCC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT12150 MOL011222 itcm_i_11404 11405 l-alpha-amino-delta-hydroxyvaleric acid 6152-89-2 5287587 CHEMBL495224 C(C[C@@H](C(=O)O)N)CO C(CC(C(=O)O)N)CO 0 SMIT18910 TCMID_I_25592 itcm_i_11405 11406 isobisdehydrostemoninine C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10527 MOL009390 itcm_i_11406 11407 ecdysterone-3-o-beta-d-glucopyranoside_qt CC(C)(O)CCC(O)[C@H](O)[C@H]3CC[C@@]4(O)/C2=C/C(=O)C1C[C@H](O)[C@@H](O)C[C@@]1(C)[C@H]2CC[C@@]34C 0 SMIT05857 MOL003844|MOL012515 itcm_i_11407 11408 6'-o-p-coumaroylgenipingentiobioside 6324973 CHEMBL2296791 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O 1 SMIT13683 MOL012972 itcm_i_11408 11409 1-galloyl-glucose 4628122 C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT19194 TCMID_I_30999 itcm_i_11409 11410 aldehydo-l-arabinose 5328-37-0 5460291 C([C@@H]([C@@H]([C@H](C=O)O)O)O)O C(C(C(C(C=O)O)O)O)O 0 SMIT09063 MOL007677 itcm_i_11410 11411 fisetinidol 490-49-3 442397 CHEMBL3039234 C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O 2 SMIT09725 MOL008432 itcm_i_11411 11412 macrostemonoside e_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09034 MOL007640 itcm_i_11412 11413 (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol 22427-39-0 441923 CHEMBL501637 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT07067 MOL005284 itcm_i_11413 11414 hypoyanthine SMIT02333 TCMID_I_24887 itcm_i_11414 11416 parviflorene f 10026378 CC1=CC2=C(C(=C1)O)C3=C(C=C4C(=C3)CC(C5=C4C(=CC(=C5)C)O)C(C)C)[C@H]([C@H]2C(C)C)O CC1=CC2=C(C3=CC4=C(C=C3CC2C(C)C)C5=C(C=C(C=C5O)C)C(C4O)C(C)C)C(=C1)O 3 SMIT06237 MOL004292 itcm_i_11416 11418 8-diebenzoylpaeoniflorin 10643223 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0 cf_1377 TCMID_I_5482 itcm_i_11418 11419 methyl-[2-(3,4,6,7-tetramethoxy-1-phenanthryl)ethyl]amine 66190-61-2 CC(C)/C2=C/[C@H]1[C@@H](CC[C@@]1(C)O)/C(=C/S(=O)(=O)O)CC2 0 SMIT06162 MOL004200 itcm_i_11419 11421 (1s,4ar,8ar)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1h-naphthalene 1460-97-5 92313 CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C CC1=CC2C(CC1)C(=C)CCC2C(C)C 0 SMIT03083 MOL000489 itcm_i_11421 11422 11-docosenoic acid 506-36-5 5312549 CCCCCCCCCC/C=C/CCCCCCCCCC(=O)O CCCCCCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT11887 MOL010923 itcm_i_11422 11423 5,7,3',5'-tetrahydroxyflavanonol-3-o-β-d-glucoside O=C3c1c(O)cc(O)cc1O[C@H](c2cc(O)cc(O)c2)[C@@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 2 cf_4810 TCMID_I_21096 itcm_i_11423 11424 (3r,4as,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene 473-13-2 10856614 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CCCC2(C1CC(CC2)C(=C)C)C 0 SMIT03641 MOL001183 itcm_i_11424 11425 (e)-tricos-11-enoic acid 21965021 CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)O 0 SMIT05905 MOL003903 itcm_i_11425 11426 secologanate 439612 C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC=O 0 SMIT05155 MOL003011 itcm_i_11426 11427 (+)-corybulbine 518-77-4 10316181 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC 2 SMIT14759 TCMID_I_4098 itcm_i_11427 11428 rhps 5288693 CHEMBL158083 CC1=CC2=C3C(=C1)N(C4=C(C3=[N+](C5=C2C=C(C=C5)F)C)C=C(C=C4)F)C 5 SMIT18533 TCMID_I_24146 itcm_i_11428 11429 3-beta-hydroxymethyllenetanshiquinone C1[C@@H](C(=C)C2=C(C1)C1=C(C=C2)C2=C(C(=O)C1=O)C(=CO2)C)O SMIT00958 TCMID_I_31235 MOL007059 itcm_i_11429 11430 questin 3774-64-9 160717 CHEMBL453315 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O 2 SMIT08096 TCMID_I_18401 MOL006488 itcm_i_11430 11431 palmicacid SMIT02411 TCMID_I_25094 itcm_i_11431 11432 4-gingesulfonicacid SMIT15554 TCMID_I_8398 itcm_i_11432 11433 dialls2 2179-57-9 16590 CHEMBL366603 C=CCSSCC=C C=CCSSCC=C 0 SMIT09025 MOL007627 itcm_i_11433 11434 dehydrojucabione SMIT19008 TCMID_I_25945 itcm_i_11434 11435 (2r,3s,4r,6s)-6-[(1s)-1-[(3s,8r,9s,10r,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-2-methyloxane-3,4-diol 39946-41-3 15608626 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)O)O 0 SMIT07408 MOL005684 itcm_i_11435 11436 morkit 84-65-1 6780 CHEMBL55659 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O 2 SMIT08079 MOL006469 itcm_i_11436 11437 sophoraflavoside ii 147540-80-5 CC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(CC(O)C8(C)CCC67C)C(O)=O)C4(C)CO)C(O)=O)C(O)C1O 0 SMIT08223 TCMID_I_20074 MOL006642 itcm_i_11437 11438 quercetin-3-digalactoside 72746-38-4 5491920 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(/C(=C(/C(COCC(/C(=C(/C(CO)O)\O)/O)O)O)\O)/O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC(C(=C(C(COCC(C(=C(C(CO)O)O)O)O)O)O)O)O)O)O 3 SMIT14071 MOL013421 itcm_i_11438 11439 cinnamic acid, 3,4-dimethoxy- (8ci) 14737-88-3 1585026 COC1=C(C=C(C=C1)/C=C\C(=O)O)OC COC1=C(C=C(C=C1)C=CC(=O)O)OC 1 SMIT06071 MOL004095 itcm_i_11439 11440 (e)-2-[(3-indole)cyanomethylene-]-3-indolinone 12071595 C1=CC=C2C(=C1)C(=CN2)/C(=C\3/C(=O)C4=CC=CC=C4N3)/C#N 3 SMIT01140 TCMID_I_11028 MOL001793 itcm_i_11440 11441 (2r,4ar)-2-isopropenyl-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalene 17627-30-4 10899741 CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C CC1=C2CC(CCC2(CCC1)C)C(=C)C 0 SMIT04434 MOL002132 itcm_i_11441 11442 norarjunolic acid-28-o-α-l-rhammnosyl(1->4)-β-d-glucosyl(1->6)-β-d-glucopyranoside C=C8CC[C@]7(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@]56C)[C@H]7C8 0 cf_5995 itcm_i_11442 11443 progesterone TCMID_I_17887 MOL006214 itcm_i_11443 11444 timosaponin a- i, a- ii, a- iii, a- iv, b- i & b- ii SMIT18407 TCMID_I_23654 itcm_i_11444 11445 Β-phenylethyl isothiocyanate 16741 CHEMBL151649 C1=CC=C(C=C1)CCN=C=S 1 SMIT17179 TCMID_I_17103 itcm_i_11445 11446 pentaacetyl-6'-cinnamoyl catalpol CC(=O)O[C@@H]6[C@@H](COC(=O)/C=C/c1ccccc1)O[C@@H](O[C@H]2O/C=C\[C@@H]3[C@H]2[C@]45CC3(OC(C)=O)[C@H](OC(C)=O)[C@@H]4O5)[C@H](OC(C)=O)[C@H]6OC(C)=O 1 cf_2861 TCMID_I_16808 itcm_i_11446 11447 nonivamide 2444-46-4 2998 CHEMBL75124 CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT09963 MOL008728 itcm_i_11447 11448 glyasperins z [H][C@]2(O)CC[C@@]1(C)CC/C=C(C)\[C@]1([H])C2.CCC 0 SMIT06663 MOL004813 itcm_i_11448 11449 (1r,3r,4s)-3,4-dimethylcyclohexan-1-ol 5715-23-1 97960 CC1CCC(CC1C)O CC1CCC(CC1C)O 0 SMIT09899 MOL008656 itcm_i_11449 11450 butenolide a SMIT02268 TCMID_I_24732 itcm_i_11450 11451 brahmicacid 73412 CHEMBL481854 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT14499 TCMID_I_2586 itcm_i_11451 11452 (1r,4s,5r)-4-isopropenyl-1,8-dimethylspiro[4.5]dec-8-ene 28400-13-7 6428281 C[C@@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C CC1CCC(=C(C)C)C12CCC(=CC2)C 0 SMIT04420 MOL002116 itcm_i_11452 11453 22Β-acetoxy-3Α,15Α-dihydroxylanosta-7,9(11),24-trien-26-oic acid [C@H]1(CC[C@@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)[C@@H](OC(=O)C)C/C=C(\C)/C(=C)O)O)C)C)C)C SMIT12071 MOL011136 itcm_i_11453 11454 falacinol SMIT01802 TCMID_I_23554 itcm_i_11454 11455 di-o-methyltetrahydrofuriguaiacin b 528-63-2 101749 CHEMBL418309 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT15178 TCMID_I_6409 itcm_i_11455 11456 (+)-myrtenyl acetate 35670-93-0 61262 CC(=O)OCC1=CCC2CC1C2(C)C CC(=O)OCC1=CCC2CC1C2(C)C 0 SMIT16802 TCMID_I_15214 itcm_i_11456 11457 (1r,2r,5s)-2,6,6-trimethylnorpinan-3-one 18358-53-7 11038 CC1C2CC(C2(C)C)CC1=O CC1C2CC(C2(C)C)CC1=O 0 SMIT08783 MOL007322 itcm_i_11457 11458 gypenoside xiv 80330-77-4 C[C@]12[C@@]([C@]3(C)[C@@](CC1)(C(C)(C)[C@@H](O)CC3)[H])(C[C@@H](O)[C@]4([C@@]2(C)CC[C@@]4([C@@](O[C@@H]5O[C@H](CO[C@H]6[C@H](O)[C@H](O)[C@H](O)[C@H](C)O6)[C@@H](O)[C@@H](O)[C@H]5O)(CCC=C(C)C)C)[H])[H])[H] 0 SMIT11020 MOL009940 itcm_i_11458 11459 stigmast-4-ene-1,3-dione 90729782 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC(=O)[C@]34C)C)C(C)C 0 SMIT17797 TCMID_I_20348 itcm_i_11459 11460 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoyl-20-deoxyingenol CCCCCCCCCCCC(=O)O[C@@]34C[C@@H](C)[C@]12/C=C(C)\[C@H](OC(=O)[C@H](C)C(C)C)[C@@]1(O)[C@H](O)/C(C)=C\[C@H](C2=O)[C@@H]3C4(C)C 0 SMIT15159 cf_2502 TCMID_I_6323 MOL002603 itcm_i_11460 11461 6-gingediol 53318-09-5 CCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O 1 SMIT00506 TCMID_I_31026 MOL002493 itcm_i_11461 11462 5-hydroxymethyl furaldehyde 67-47-0 237332 CHEMBL185885 C1=C(OC(=C1)C=O)CO C1=C(OC(=C1)C=O)CO 1 SMIT15889 TCMID_I_10492 itcm_i_11462 11463 plantasioside 44423103 CHEMBL228185 C1[C@@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)C4=CC(=C(C=C4)O)O C1C(OC2C(C(C(OC2O1)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT09182 TCMID_I_27845 MOL007816 itcm_i_11463 11464 bicyclosesquiphellandrene 54324-03-7 521496 CC1CCC(C2=CC(=C)CCC12)C(C)C CC1CCC(C2=CC(=C)CCC12)C(C)C 0 SMIT13887 TCMID_I_2357 MOL013201 itcm_i_11464 11465 rhein TCMID_I_18744 MOL002268 itcm_i_11465 11466 3,3'-di-o-methylellagic acid 2239-88-5 5488919 CHEMBL487203 COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O 4 SMIT09777 TCMID_I_41040 MOL008494 itcm_i_11466 11467 norboldine 5890-18-6 22179 CHEMBL487388 COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O 2 SMIT11873 TCMID_I_29492 MOL010907 itcm_i_11467 11468 pomolic acid 13849-91-7 382831 CHEMBL486986 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT06451 TCMID_I_31827 MOL004550 itcm_i_11468 11469 ethyl furan 3208-16-0 18554 CHEMBL2269084 CCC1=CC=CO1 CCC1=CC=CO1 1 SMIT05217 MOL003083 itcm_i_11469 11470 30-noroleanolic acid-3-o-β-d-xylosyl(1->2)-α-l-arabinopyranoside C=C7C[C@@H](C(=O)O)[C@H]6CC[C@]5(C)/C(=C\C[C@H]4[C@@]3(C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]3CC[C@@]45C)[C@@H]6C7 0 cf_4252 itcm_i_11470 11471 ganoderenic acid d 100665-43-8 91884885 CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O 0 SMIT12106 cf_3908 TCMID_I_32402 MOL011175 itcm_i_11471 11472 dehydrostephanine 76907-76-1 156870 CN1CCC2=CC3=C(C4=C5C=CC=C(C5=CC1=C24)OC)OCO3 CN1CCC2=CC3=C(C4=C5C=CC=C(C5=CC1=C24)OC)OCO3 3 SMIT08507 MOL006983 itcm_i_11472 11473 2-decanone 693-54-9 12741 CHEMBL47127 CCCCCCCCC(=O)C CCCCCCCCC(=O)C 0 SMIT09486 TCMID_I_36816 MOL008165 itcm_i_11473 11474 (?-norrotundene 91700424 CC1CCC2C1CC3CCC2(C=C3)C 0 SMIT16925 TCMID_I_15781 itcm_i_11474 11475 β-sitosterol-3-(6-palmitoleoyl)glucopyranoside CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]5O[C@@H](O[C@H]4CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]23)C4)[C@H](O)[C@@H](O)[C@@H]5O 0 cf_4701 itcm_i_11475 11476 .beta.-cyclogeraniol 472-20-8 111664 CC1=C(C(CCC1)(C)C)CO CC1=C(C(CCC1)(C)C)CO 0 SMIT08698 MOL007221 itcm_i_11476 11477 monotropein 5945-50-6 73466 C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O 0 SMIT10670 TCMID_I_14925 MOL009553 itcm_i_11477 11478 methyl 2,5-octadecadiynoate 57156-91-9 42151 CCCCCCCCCCCCC#CCC#CC(=O)OC CCCCCCCCCCCCC#CCC#CC(=O)OC 0 SMIT06914 MOL005111 itcm_i_11478 11479 alpha-berbine 131-10-2 164543 C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41 C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41 2 SMIT09501 MOL008182 itcm_i_11479 11480 7216-56-0 7216-56-0 5371125 C/C=C(/C)\C=C\C=C(C)C CC=C(C)C=CC=C(C)C 0 SMIT04340 MOL002022 itcm_i_11480 11481 3-decyne 2384-85-2 75425 CCCCCCC#CCC CCCCCCC#CCC 0 SMIT08687 MOL007208 itcm_i_11481 11482 heveaflavone 23132-13-0 15559724 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O 6 SMIT08978 TCMID_I_9472 MOL007568 itcm_i_11482 11483 skimmetin 93-35-6 5281426 CHEMBL51628 C1=CC(=CC2=C1C=CC(=O)O2)O C1=CC(=CC2=C1C=CC(=O)O2)O 2 SMIT04777 MOL002558 itcm_i_11483 11484 1,6-di-o-galloyl-Β-d-glucose 440221 CHEMBL522251 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 SMIT01062 TCMID_I_5517 MOL006828 itcm_i_11484 11485 meso-1,4-bis-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutane 66322-34-7 476856 CHEMBL430464 C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)O)OC CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC 2 SMIT09269 MOL007920 itcm_i_11485 11486 cholest-4-en-3-one itcm_i_11486 11487 4,8,12,16-teramethylheptadecan-4-olide CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC(O)O1 0 SMIT03892 MOL001486 itcm_i_11487 11488 methyl hexacosanoate 5802-82-4 22048 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT13853 MOL013161 itcm_i_11488 11489 praeruptorin b itcm_i_11489 11490 chloromesyl chloride 3518-65-8 77054 C(S(=O)(=O)Cl)Cl C(S(=O)(=O)Cl)Cl 0 SMIT13613 MOL012887 itcm_i_11490 11491 24-ethylcholesta-5,22-dien-3β-ol palmitic acid ester CCCCCCCCCCCCCCCC(=O)O[C@H]4CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@]3(C)[C@@H]([C@H](C)/C=C\[C@H](CC)C(C)C)CC[C@@H]23)C4 0 cf_1250 itcm_i_11491 11492 (2r,4as,6ar,6as,6br,8ar,9s,10s,12ar,14br)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 529-51-1 5281604 CHEMBL470848 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O 3 SMIT09207 MOL007848 itcm_i_11492 11493 achybidensaponin,i CC8O[C@H](OC7(O)C(O)C(O)[C@@H](OC6CCC5(C)C4/C=C\C3C1CC(C)(C)CC[C@]1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)OC7C(=O)O)C(O)C(O)C8O 0 SMIT13220 TCMID_I_28506 MOL012471 itcm_i_11493 11495 catechin-7-o-Β-d-glucopyranoside CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09197 MOL007838|MOL007859 itcm_i_11495 11496 mesitaldehyde 487-68-3 10254 CHEMBL3560744 CC1=CC(=C(C(=C1)C)C=O)C CC1=CC(=C(C(=C1)C)C=O)C 1 SMIT09574 TCMID_I_40438 MOL008262 itcm_i_11496 11497 (2r,4s)-4-hydroxypipecolinic acid CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10915 MOL009832 itcm_i_11497 11498 (e)-2-hexenyl-gamma-l-arabinopyranosyl-(1-2)-beta-d-glucopyranoside C(=C\CCC)/CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O SMIT19233 TCMID_I_31103 MOL012550 itcm_i_11498 11499 prostaglandin b1 13345-51-2 5280388 CHEMBL1561148 CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O CCCCCC(C=CC1=C(C(=O)CC1)CCCCCCC(=O)O)O 0 SMIT09044 cf_5660 TCMID_I_17939 MOL007651 itcm_i_11499 11500 2,5-dimethoxybenzoquinone 444561 101405 CHEMBL465063 COC1=CC(=O)C(=CC1=O)OC COC1=CC(=O)C(=CC1=O)OC 0 SMIT05295 MOL003171 itcm_i_11500 11501 9-o-angeloyl derivative C/C=C(C)/C(=O)OCC(C)(OC)c1ccc(C)cc1O 1 SMIT03148 TCMID_I_26974 MOL000590 itcm_i_11501 11502 soya-cerebroside i_qt [H][C@@]12/C=C(C)\CC[C@]1([H])C(=C)CC[C@H]2C(C)C 0 SMIT06651 MOL004797|MOL007343 itcm_i_11502 11503 clupanodonic acid 24880-45-3 5497182 CHEMBL496634 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O 0 SMIT10164 TCMID_I_30795 MOL008965 itcm_i_11503 11504 rehmaglutin d 103744-84-9 5320906 C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)Cl)O C1COC2C3C1C(C(C3(CO2)O)Cl)O 0 SMIT05762 TCMID_I_18577 MOL003732 itcm_i_11504 11505 glycyrrhetinic acid 471-53-4 10114 CHEMBL230006 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 SMIT02479 TCMID_I_8840 itcm_i_11505 11506 thalifaricine 106146-68-3 10484580 CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O 4 SMIT10039 MOL008817 itcm_i_11506 11507 dmbc formate 10058-43-2 61464 CC(C)(CC1=CC=CC=C1)OC=O CC(C)(CC1=CC=CC=C1)OC=O 1 SMIT11285 MOL010223 itcm_i_11507 11508 magnolin TCMID_I_13380 itcm_i_11508 11509 27-cis-p-coumaroyloxyursolic acid 6477980 CHEMBL4579133 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C\C6=CC=C(C=C6)O)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O 1 SMIT08107 MOL006499 itcm_i_11509 11510 calcium oxalate TCMID_I_32983 itcm_i_11510 11511 hydroabietyl alcohol 127-36-6 101602 CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)CO)C CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)CO)C 0 SMIT05797 MOL003777 itcm_i_11511 11512 methyl ally tetraslfide SMIT19351 TCMID_I_31579 itcm_i_11512 11513 stock1n-71497 303-98-0 5281915 CHEMBL454801 CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 0 SMIT12515 MOL011644 itcm_i_11513 11514 hosenkosides d_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09867 MOL008605 itcm_i_11514 11515 bisdehydrotuberostemonine c C12=C3N(C(=C1)[C@H]1OC(=O)[C@H](C1)C)CCCC[C@H]3[C@@H]([C@H]1[C@@H]2[C@@H](C(=O)O1)C)CC SMIT10523 MOL009384 itcm_i_11515 11516 truflex obp 84-78-6 66540 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1 SMIT12241 MOL011319 itcm_i_11516 11517 zizybeoside ii 81417-79-0 46173942 C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 1 SMIT13675 TCMID_I_22996 MOL012963 itcm_i_11517 11519 kosamol u 42608062 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C)C)C 2 SMIT16201 TCMID_I_12281 itcm_i_11519 11520 asiaticoside,f_qt C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT08779 MOL007318 itcm_i_11520 11521 l-xyl 609-06-3 95259 C([C@@H]([C@H]([C@@H](C=O)O)O)O)O C(C(C(C(C=O)O)O)O)O 0 SMIT07202 MOL005447 itcm_i_11521 11522 oxofangchirine 102516-53-0 128108 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC 5 cf_2238 TCMID_I_16321 itcm_i_11522 11523 zinc01666986 626-93-7 12297 CHEMBL45425 CCCCC(C)O CCCCC(C)O 0 SMIT04932 MOL002743 itcm_i_11523 11524 5-methyl-1,2-dithio-3-cyclopentene 5319598 CC1C=CSS1 0 cf_1731 TCMID_I_14322 itcm_i_11524 11525 6'-β-d-arabinose-genistin O=c4c(c1ccc(O)cc1)coc5cc(O[C@@H]3O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c45 3 cf_2786 itcm_i_11525 11526 2,3,6-trimethylnaphthalene 829-26-5 13237 CC1=CC2=C(C=C1)C=C(C(=C2)C)C CC1=CC2=C(C=C1)C=C(C(=C2)C)C 2 SMIT13368 MOL012628 itcm_i_11526 11527 malto-3-o-[6'-o-(4''-hydroxy-trans-cinnamoyl)]-β-d-glucopyranoside Cc1occc(=O)c1O[C@@H]3O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]3O 2 cf_3092 TCMID_I_13444 itcm_i_11527 11528 5-methylfurfuryl alcohol 3857-25-8 520911 CC1=CC=C(O1)CO CC1=CC=C(O1)CO 1 SMIT10951 MOL009869 itcm_i_11528 11529 gypenoside lxi_qt 105214-50-4 C/C(=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC6(C)C3C(O)CC5C4(C)CC(O)C(O)C(C)(C)C4CCC56C)CO 0 SMIT10984 MOL009904 itcm_i_11529 11530 2-carbamoyl-3-hydroxy-1,4-naphthoquinone 103646-20-4 91825839 C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(=O)N)O C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(=O)N)O 1 SMIT07813 MOL006152 itcm_i_11530 11531 xilingsaponin b C[C@H]1CC[C@@]9(OC1)O[C@H]8C[C@H]7[C@H]6CC[C@H]5C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@H]6CCC7(C)C8[C@@H]9C 0 cf_6138 TCMID_I_22780 itcm_i_11531 11532 ganonine 131592 CC(C)CCN1C(=CC=C1C=O)CO 1 SMIT02119 TCMID_I_24403 itcm_i_11532 11533 2,5-dimethyl-nonane 17302-27-1 28456 CCCCC(C)CCC(C)C CCCCC(C)CCC(C)C 0 SMIT10895 MOL009812 itcm_i_11533 11534 phenylglucoside 1464-44-4 65080 CHEMBL4105357 C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT13067 MOL012294 itcm_i_11534 11535 ricinoleicacid TCMID_I_18826 itcm_i_11535 11536 andrographolide-19-Β-d-glucoside_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09550 MOL008234 itcm_i_11536 11537 3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucopy-ranosyl]-20-o-Β-d-glucopyranosyl-3Β,12Β,20(s)-trihydroxydammar-24-ene SMIT15620 TCMID_I_8645 itcm_i_11537 11538 rhodomollein ix 798558-80-2 11176108 C[C@]1([C@@H]2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4([C@H]1[C@H]([C@@H](C4(C)C)O)O)O)O)CC3=C)O)O CC1(C(C(C2C1(C(CC34CC(=C)C(C3O)CCC4C2(C)O)O)O)O)O)C 0 SMIT17467 TCMID_I_18791 itcm_i_11538 11539 (1r,5r,7s)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 79-92-5 6616 CHEMBL2268550 CC1(C2CCC(C2)C1=C)C CC1(C2CCC(C2)C1=C)C 0 SMIT03654 MOL001201 itcm_i_11539 11540 mollugin 55481-88-4 124219 CHEMBL446008 CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C 2 SMIT07364 TCMID_I_14893 MOL005638 itcm_i_11540 11541 agidol 7 88-24-4 6928 CHEMBL3182523 CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O 2 SMIT13093 MOL012327 itcm_i_11541 11542 antheraxanthin 640-03-9 5281223 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C 0 SMIT07861 TCMID_I_1358 MOL006204 itcm_i_11542 11543 acetaldehyde 75-07-0 177 CHEMBL170365 CC=O CC=O 0 SMIT09922 TCMID_I_23061 MOL008680 itcm_i_11543 11544 adhyperforin 143183-63-5 9963735 CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C 0 SMIT05431 MOL003348 itcm_i_11544 11545 hexamethylethane 594-82-1 11675 CC(C)(C)C(C)(C)C CC(C)(C)C(C)(C)C 0 SMIT12429 MOL011548 itcm_i_11545 11546 (1s,5r)-3,7,7-trimethylbicyclo[3.1.1]hept-3-ene O=c3c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc4cc(O)c(O)c(O)c34 3 SMIT07684 MOL006003 itcm_i_11546 11547 m-ethyltoluene 620-14-4 12100 CHEMBL31274 CCC1=CC=CC(=C1)C CCC1=CC=CC(=C1)C 1 SMIT04419 MOL002115 itcm_i_11547 11548 6-hydroxy-2-(2-phenylethyl)chromone C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O 3 SMIT00980 TCMID_I_10616 MOL010497 itcm_i_11548 11549 ganoderic acid mk 110024-15-2 13916707 CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(C/C=C(\C)/C(=O)O)OC(=O)C CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C 0 SMIT12138 MOL011210 itcm_i_11549 11550 glycyrrhizic acid 1405-86-3 14982 CHEMBL441687 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT02503 TCMID_I_8845 itcm_i_11550 11551 4-[(1-carboxy-2-methylbutyl)amino]-2(1h)-pyrimidinone 591989 CCC(C)C(C(=O)O)NC1=CC=NC(=O)N1 CCC(C)C(C(=O)O)NC1=CC=NC(=O)N1 1 SMIT03963 MOL001571 itcm_i_11551 11552 swertiaperennin 22172-17-4 5281653 CHEMBL3704820 COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O 3 SMIT09298 MOL007957 itcm_i_11552 11553 methyl 6- o-digalloyl-Β-glucopyranoside CCCCCCCCCCCC(=O)O[C@@]67C[C@@H](C)[C@]12/C=C(C)\[C@H](O)C13[C@H](O)*4(=O)=C2[C@@H]3C(/C=C4/COC(=O)c5ccccc5)C6C7(C)C 1 SMIT07560 MOL005863 itcm_i_11553 11554 3Β-acetoxy-dammara-20,24-diene SMIT14118 TCMID_I_149 itcm_i_11554 11555 erysodienone 5531-67-9 101277375 COC1=C(C=C2CCN3CCC4=CC(=O)C(=C[C@@]43C2=C1)OC)O COC1=C(C=C2CCN3CCC4=CC(=O)C(=CC43C2=C1)OC)O 1 SMIT03051 MOL000451 itcm_i_11555 11556 androst-4,6-diene-3,17-dione TCMID_I_1168 itcm_i_11556 11557 quercetin-3'-methyl ether 1486-70-0 5280681 CHEMBL163316 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 3 SMIT00900 TCMID_I_18361 MOL005940 itcm_i_11557 11558 mogroester 143086-36-6 [H][C@]7([C@@H](CC/C=C(C)/C)COC(=O)c1ccccc1)CC[C@@]6(C)/C4=C/C[C@@]3([H])C(C)(C)C(OC(=O)c2ccccc2)CCC35CC45CC[C@@]67C 2 SMIT11201 MOL010131 itcm_i_11558 11559 (24s)-ethylcholesta-5,22,25-trans-3beta-ol C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10937 TCMID_I_25748 MOL009855 itcm_i_11559 11560 chrysoobtusin glucoside 442730 CHEMBL465439 CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC 2 SMIT14661 TCMID_I_3613 itcm_i_11560 11561 forsythoside f 94130-58-2 6442994 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT05424 MOL003337 itcm_i_11561 11562 shinjudilactone 80180-30-9 460534 CC1[C@@H]2CC(=O)O[C@H]3[C@@]24COC(=O)[C@@]1([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O CC1C2CC(=O)OC3C24COC(=O)C1(C4C5(C(C3)C(=CC(=O)C5O)C)C)O 0 SMIT07923 TCMID_I_19811 MOL006277 itcm_i_11562 11563 2-hexenol 928-95-0 5318042 CHEMBL2228463 CCC/C=C/CO CCCC=CCO 0 SMIT11631 MOL010610 itcm_i_11563 11564 isolinderalacfone SMIT18629 TCMID_I_24490 itcm_i_11564 11565 bisabolenol c SMIT01775 TCMID_I_23499 itcm_i_11565 11566 (4e,6e)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one 10426520 CHEMBL2346808 C1=CC(=C(C=C1CCC(=O)/C=C/C=C/C2=CC(=C(C=C2)O)O)O)O 2 SMIT02869 MOL000224 itcm_i_11566 11567 tar 147-71-7 439655 CHEMBL1200861 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O C(C(C(=O)O)O)(C(=O)O)O 0 SMIT04234 MOL001886 itcm_i_11567 11569 2-methoxyfuranoguaia-9-ene-8-one CO[C@@H]2C[C@@H](C)[C@@H]3c1occ(C)c1C(=O)/C=C(C)\[C@@H]23 1 SMIT03465 MOL000979 itcm_i_11569 11570 corydaldine 493-49-2 610097 COC1=C(C=C2C(=C1)CCNC2=O)OC COC1=C(C=C2C(=C1)CCNC2=O)OC 1 SMIT05060 MOL002896 itcm_i_11570 11571 oleanolic acid-3-o-Β-d-(6'-butyl)-glucuronopyranoside CCCCOC(=O)[C@H]6OC(O[C@H]5CCC4(C)C3C/C=C\2C1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CC[C@H]4C5(C)C)C(O)C(O)C6O 0 SMIT13275 MOL012529 itcm_i_11571 11572 3-isopropylcumene 99-62-7 7450 CHEMBL31352 CC(C)C1=CC(=CC=C1)C(C)C CC(C)C1=CC(=CC=C1)C(C)C 1 SMIT03218 MOL000672 itcm_i_11572 11573 isocryptomerin 20931-58-2 5318537 CHEMBL3589108 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O 6 SMIT07665 TCMID_I_11350 MOL005984 itcm_i_11573 11574 dmt 120-61-6 8441 CHEMBL1870757 COC(=O)C1=CC=C(C=C1)C(=O)OC COC(=O)C1=CC=C(C=C1)C(=O)OC 1 SMIT03562 MOL001086 itcm_i_11574 11575 isocorypalmine 483-34-1 440229 CHEMBL2334891 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC 2 SMIT03313 TCMID_I_11345 MOL000790 itcm_i_11575 11576 saprothoquinone 102607-41-0 372741 CHEMBL328673 CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC=C(C)C CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC=C(C)C 1 SMIT08585 MOL007076 itcm_i_11576 11578 fitone 502-69-2 10408 CC(C)CCCC(C)CCCC(C)CCCC(=O)C CC(C)CCCC(C)CCCC(C)CCCC(=O)C 0 SMIT03893 MOL001487 itcm_i_11578 11579 bilobanone 17015-33-7 5315457 CC1=CC[C@@H](CC1=O)C2=COC(=C2)CC(C)C CC1=CCC(CC1=O)C2=COC(=C2)CC(C)C 1 SMIT12457 TCMID_I_2378 MOL011579 itcm_i_11579 11580 nudicauline 99815-83-5 441750 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C 1 SMIT10331 TCMID_I_31730 MOL009164 itcm_i_11580 11581 phytantriol 74563-64-7 3018525 CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O 0 SMIT05197 MOL003061|MOL004460 itcm_i_11581 11582 l-pseudoephedrine 321-97-1 62946 CHEMBL2110905 C[C@H]([C@@H](C1=CC=CC=C1)O)NC CC(C(C1=CC=CC=C1)O)NC 1 SMIT08470 MOL006932 itcm_i_11582 11583 methyl-9-methyl tetradecanoate CCCCC[C@@H](C)CCCCCCCC(=O)OC 0 SMIT05239 MOL003105 itcm_i_11583 11584 xindongnin g COC[C@H]4[C@H]3C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C3)[C@H]4O 0 cf_2099 TCMID_I_22787 itcm_i_11584 11585 succine acid SMIT02207 TCMID_I_24602 itcm_i_11585 11586 16-hydroxy-19,20-epoxy-kaurane 5318207 C[C@@]12CCC[C@@]3([C@@H]1CCC45[C@H]3CCC(C4)[C@](C5)(C)O)COC2 0 cf_7016 TCMID_I_10085 itcm_i_11586 11587 qingjueine i SMIT17391 TCMID_I_18275 itcm_i_11587 11588 4-ethyl-paeoniflorin_qt C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08526 MOL007008 itcm_i_11588 11589 2-methylpyrrole 636-41-9 12489 CC1=CC=CN1 CC1=CC=CN1 1 SMIT10897 MOL009814 itcm_i_11589 11590 alpha, beta-hexenal SMIT18513 TCMID_I_24066 itcm_i_11590 11591 (-)-epoxycaryophyllene 1139-30-6 1742210 CHEMBL508894 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 CC1(CC2C1CCC3(C(O3)CCC2=C)C)C 0 SMIT03071 MOL000474 itcm_i_11591 11592 3-o-Β-gentiobiosyl platycodigenin methylester COc4cc(C(=O)O[C@H]1[C@H](O)C2(O)CO[C@H]3C[C@H]1C2[C@@H](O)O3)ccc4O 1 SMIT07700 MOL006019 itcm_i_11592 11593 methyl maslinate 22425-82-7 13653327 CHEMBL202346 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H](C3(C)C)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)OC)C 0 cf_4427 TCMID_I_14571 MOL012606 itcm_i_11593 11594 amygdalase SMIT02142 TCMID_I_24451 itcm_i_11594 11595 2-phenyldodecane 2719-61-1 17628 CCCCCCCCCCC(C)C1=CC=CC=C1 CCCCCCCCCCC(C)C1=CC=CC=C1 1 cf_5457 TCMID_I_17091 MOL009509 itcm_i_11595 11596 1(7),2-p-menthadien-4-ol 5319360 CC(C)C1(CCC(=C)C=C1)O 0 cf_2878 TCMID_I_13716 itcm_i_11596 11597 23-cis-p-coumaryhormentic acid CC6CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC(O)C(O)C(C)(COC(=O)/C=C/c1ccc(O)cc1)C2CCC34C)C5C6(C)O 1 SMIT13299 MOL012555 itcm_i_11597 11598 8-epilpganic acid 158144 CHEMBL1079678 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT18976 TCMID_I_25820 itcm_i_11598 11599 scordinine 130-86-9 4970 CHEMBL453019 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 2 SMIT01850 TCMID_I_23665 itcm_i_11599 11600 brownioside 102056146 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CC[C@H](CO8)COC(=O)CC(C)(CC(=O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)COC(=O)CC(C)(CC(=O)O)O 0 SMIT00764 cf_706 TCMID_I_2658 MOL009476 itcm_i_11600 11602 malonyl-ginsenoside rb1_qt 88140-34-5 118987129 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT12325 MOL011421 itcm_i_11602 11603 tecomin 84-79-7 3884 CHEMBL15193 CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C 1 SMIT13765 MOL013067 itcm_i_11603 11604 tectoridin TCMID_I_20884 itcm_i_11604 11605 hmp-hmpep 78510-19-7 5352115 CHEMBL226588 COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT13270 MOL012524 itcm_i_11605 11607 [(1s,3s)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol 5617-92-5 6993677 CC(=C[C@H]1[C@@H](C1(C)C)CO)C CC(=CC1C(C1(C)C)CO)C 0 SMIT10127 MOL008920 itcm_i_11607 11608 periplocoside k 119902-16-8 148049 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)O)O)OC)CO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)O)O)OC)CO7)O)C)C)OC 0 SMIT07404 cf_5618 TCMID_I_16940 MOL005680 itcm_i_11608 11609 2Α-hydroxypanaxadiol CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10942 MOL009860 itcm_i_11609 11610 bisasarcin 70280-35-2 C[C@@H]1[C@@H]([C@H]([C@H]1c2cc(c(cc2OC)OC)OC)c3cc(c(cc3OC)OC)OC)C 2 SMIT05606 TCMID_I_30665 MOL003551 itcm_i_11610 11611 2-nonyl acetate 14936-66-4 85788 CCCCCCCC(C)OC(=O)C CCCCCCCC(C)OC(=O)C 0 SMIT09915 TCMID_I_15689 MOL008673 itcm_i_11611 11612 astramembrannin 122130767 C[C@@]12CC[C@]34C[C@]35CC[C@H](C([C@H]5[C@@H](C[C@@H]4C1(C[C@H]([C@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@@H]7C([C@@H](C([C@@H](O7)CO)O)O)O)(C)C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O 0 SMIT02130 TCMID_I_24426 itcm_i_11612 11613 d-nicotine 25162-00-9 157672 CHEMBL9732 CN1CCC[C@@H]1C2=CN=CC=C2 CN1CCCC1C2=CN=CC=C2 1 SMIT06417 MOL004503 itcm_i_11613 11614 wilfordinine d 100992111 C[C@@H]1CCC2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 cf_7102 TCMID_I_27094 itcm_i_11614 11615 5-(1-carboxyethenoxy)-2-hydroxybenzoic acid 23727686 C=C(C(=O)O)OC1=CC(=C(C=C1)O)C(=O)O 1 SMIT11484 MOL010433 itcm_i_11615 11616 p-ocimene 3779-61-1 5281553 CHEMBL2228374 CC(=CC/C=C(\C)/C=C)C CC(=CCC=C(C)C=C)C 0 SMIT02849 MOL000201 itcm_i_11616 11617 cyclododecane 294-62-2 9268 CHEMBL3185808 C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 0 SMIT07498 TCMID_I_33750 MOL005787 itcm_i_11617 11618 psi-ephedrin 90-82-4 7028 CHEMBL1590 C[C@@H]([C@H](C1=CC=CC=C1)O)NC CC(C(C1=CC=CC=C1)O)NC 1 SMIT08219 MOL006637 itcm_i_11618 11619 cis-dihydro quercetin 59044266 C[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 SMIT09714 MOL008421 itcm_i_11619 11620 phelloptorin COC1=C2C(OC(C=C2)=O)=C(OC/C=C(C)\C)C3=C1C=CO3 3 SMIT12609 TCMID_I_29501 MOL011749 itcm_i_11620 11621 verminoside 50932-19-9 12000883 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT04982 TCMID_I_22387 MOL002799 itcm_i_11621 11623 tupistroside e CC(CC[C@@]6(O)OC5CC4C3C/C=C\2C[C@H](O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C[C@@H](O)[C@]2(C)C3CCC4(C)C5[C@@H]6C)CO[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7O 0 cf_6930 itcm_i_11623 11624 neonootkatol 5320105 COC1=C(C=CC(=C1)CC(CCCCCC2=CC=CC=C2)O)O 2 SMIT10488 cf_5886 TCMID_I_15429 MOL009344 itcm_i_11624 11625 marianine 11569021 C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC(=C)C(C)(C)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16434 cf_5112 TCMID_I_13556 itcm_i_11625 11626 (1r,4s)-iso-dihydrocarvone 53796-79-5 443181 C[C@@H]1CC[C@@H](CC1=O)C(=C)C CC1CCC(CC1=O)C(=C)C 0 SMIT12488 MOL011615 itcm_i_11626 11627 myricetin-3-o-Α-l-rhamnoside 544-63-8 9890615 CHEMBL3109439 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 SMIT16796 TCMID_I_15176 itcm_i_11627 11628 platyeoside e COc2ccc(C/C=C/c1ccccc1)c(OC)c2O 2 SMIT07744 MOL006065 itcm_i_11628 11629 demethyldelavaine b 24893399 CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)O 1 SMIT04646 cf_2313 TCMID_I_5071 MOL002394 itcm_i_11629 11630 2,6-cresotaldehyde 18362-36-2 585174 CC1=C(C(=CC=C1)O)C=O CC1=C(C(=CC=C1)O)C=O 1 SMIT09738 MOL008446 itcm_i_11630 11631 16α,23,28,30-tetrahydroxyolean-11,13(18)-dien-3β-yl-β-d-glucopyranosyl-(1->3)-β-d-fucopyranoside C[C@H]7C[C@@H](O[C@H]5CC[C@]4(C)[C@H]3/C=C\C2=C\1C[C@](C)(CO)CC[C@]1(CO)[C@H](O)C[C@@]2(C)[C@]3(C)CC[C@H]4[C@]5(C)CO)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O 0 cf_1160 itcm_i_11631 11632 curlone 82508-14-3 196216 CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 0 SMIT03456 MOL000970 itcm_i_11632 11633 3-benzofuranylmethanol 36739-86-3 OC(C1=COC=2C=CC=CC21)C 2 SMIT11350 MOL010291 itcm_i_11633 11634 6?o-acetylliquiritin C=C1C[C@]25C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT06811 MOL004986 itcm_i_11634 11635 kadsulignan a 122350-74-7 14352824 C[C@@H]1CC2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]([C@@H]1C)O3)OC)OC)OC)OC)OC CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC 1 SMIT10376 TCMID_I_11993 MOL009212 itcm_i_11635 11636 3Α,6Β-dihydroxy-taraxer-14-en C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09315 MOL007975 itcm_i_11636 11637 tetrahydroreticuline O=C(/C=C\c1ccc(O)cc1)\C3=C(O)\[C@](O)(O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)\C5=C(C3=O)\[C@H]4OC(CO)[C@H](O)[C@H](O)[C@@H]4[OH+]5 1 SMIT08040 TCMID_I_30558 MOL006421 itcm_i_11637 11638 (-)-olivil 4',4''-di-o-beta-d-glucopyranoside 21633108 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT19409 TCMID_I_31757 itcm_i_11638 11639 cyclo-(leu-val) 124306166 CHEMBL4460333 CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1)C(C)C 0 SMIT14858 TCMID_I_4509 itcm_i_11639 11640 1,2,3,4,5-pentamethylcyclopentadiene 4045-44-7 77667 CC1C(=C(C(=C1C)C)C)C CC1C(=C(C(=C1C)C)C)C 0 SMIT10714 MOL009605 itcm_i_11640 11641 trigoneoside iib 10772014 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 cf_2991 TCMID_I_21652 itcm_i_11641 11642 26-o-β-d-glucopyranosyl-(25s)-3β,5β,6α,22ξ,26-pentahydroxyl-5β-furostane 3-o-α-l-rhamnopyranosyl-(1->4)-β-d-glucopyranoside C[C@@H](CC[C@]7(O)O[C@H]6C[C@H]5[C@@H]4C[C@H](O)[C@]3(O)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CCC5(C)C6[C@@H]7C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 cf_3476 itcm_i_11642 11643 ()-beta-pinene 127-91-3 14896 CHEMBL501351 CC1(C2CCC(=C)C1C2)C CC1(C2CCC(=C)C1C2)C 0 SMIT03405 MOL000905 itcm_i_11643 11644 z-semiaquilegin a C1=C(C(=CC(=C1)/C=C\C(=O)OC[C@@]12[C@H](CC[C@]34[C@H]1CC[C@H](C3)[C@@](C4)(O)COC(=O)/C=C\C1=CC(=C(C=C1)O)O)C(CCC2)(C)C)O)O SMIT12299 MOL011380 itcm_i_11644 11645 isogomphrenini_qt O=C(O)/C\2=N/C(C(=O)O)C/C(/C=C\N1C/C(=C/C(O)=C/O)CC1C(=O)O)=C2 0 SMIT03922 MOL001518 itcm_i_11645 11646 506-43-4 506-43-4 5365682 CCCCC/C=C\C/C=C\CCCCCCCCO CCCCCC=CCC=CCCCCCCCCO 0 SMIT04496 MOL002204 itcm_i_11646 11647 rimuene 1686-67-5 12314971 C[C@@]1(CC[C@]2([C@@H]3CCCC(C3=CC[C@@H]2C1)(C)C)C)C=C CC1(CCCC2C1=CCC3C2(CCC(C3)(C)C=C)C)C 0 SMIT12751 TCMID_I_32584 MOL011910 itcm_i_11647 11648 2,9-dimethyldecane 1002-17-1 517733 CC(C)CCCCCCC(C)C CC(C)CCCCCCC(C)C 0 SMIT04433 MOL002131 itcm_i_11648 11649 1-asarinine 133-05-1 101612 CHEMBL43469 C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2 SMIT03472 MOL000986 itcm_i_11649 11650 1-tert-butyl-7-methoxynaphthalene 60683-42-3 608110 CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC CC(C)(C)C1=CC=CC2=C1C=C(C=C2)OC 2 SMIT07298 MOL005556 itcm_i_11650 11651 5,7,4?trihydroxy-3?methoxyflavone TCMID_I_40915 itcm_i_11651 11652 7,10-octadecadienoic acid 1191-75-9 75168093 CCCCCCCC=CCC=CCCCCCC(=O)O CCCCCCCC=CCC=CCCCCCC(=O)O 0 SMIT13760 MOL013060 itcm_i_11652 11653 delta7-stigmastenol-belta-d-glucopyranoside C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09709 MOL008416 itcm_i_11653 11654 tes 7365-44-8 81831 C(CS(=O)(=O)O)NC(CO)(CO)CO C(CS(=O)(=O)O)NC(CO)(CO)CO 0 SMIT03681 MOL001232 itcm_i_11654 11655 phenylcyclopropane 873-49-4 70112 CHEMBL27706 C1CC1C2=CC=CC=C2 C1CC1C2=CC=CC=C2 1 SMIT10807 MOL009718 itcm_i_11655 11656 mimengoside,g_qt CC6(C)CC[C@]5(CO)[C@H](O)C[C@]14C[C@@]1/3CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C3=C\C=C4\[C@@H]5C6 0 SMIT08267 MOL006695 itcm_i_11656 11657 loniceracetalide a 637857 C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C CC1C(OC(O1)CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C 0 SMIT05252 cf_3374 TCMID_I_12979 MOL003119 itcm_i_11657 11658 esculentoside m 132281 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 SMIT05842 MOL003826 itcm_i_11658 11659 2-lauroleic acid 1289-45-8 96204 CCCCCCCCCC=CC(=O)O CCCCCCCCCC=CC(=O)O 0 SMIT02928 MOL000301 itcm_i_11659 11660 n-feruloyloctopamine 66648-44-0 24096391 CHEMBL3793646 COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O 2 SMIT03188 MOL000633 itcm_i_11660 11661 3-o-Β-d-glucopyranosyl oleanolic acid CC7(C)CCC6(C(=O)O[C@@H]1OC(CO)CC(O)C1O)CCC25CC24CC[C@H]3C(C)(CCC(O)C3(O)CO)C4C/C=C5/C6C7.CO[C@H]1OC(CO)C(O)C(O)C1O 0 SMIT13048 MOL012275 itcm_i_11661 11662 peiminoside 123937-51-9 90479565 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)O)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)(C)O 0 SMIT06373 TCMID_I_16763 MOL004452 itcm_i_11662 11663 4-ethyl-o-xylene 934-80-5 13629 CCC1=CC(=C(C=C1)C)C CCC1=CC(=C(C=C1)C)C 1 SMIT07241 MOL005491 itcm_i_11663 11664 5-[[5-(4-methoxyphenyl)-2-furyl]methylene]barbituric acid 84877-44-1 285388 CC1=CC=C(C=C1)C(C(F)(F)F)OS(=O)(=O)C2=CC=C(C=C2)C CC1=CC=C(C=C1)C(C(F)(F)F)OS(=O)(=O)C2=CC=C(C=C2)C 2 SMIT08822 MOL007374 itcm_i_11664 11665 alloisoimperatorin 35214-83-6 5317436 CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C 3 SMIT04276 TCMID_I_934 MOL001939 itcm_i_11665 11666 7,8-dihydroxy-isobutyryl-thymol 5316783 CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O 1 cf_5709 TCMID_I_5920 itcm_i_11666 11667 imperialinen-oxide 102119836 C[C@H]1CC[C@H]2C([C@@H]3CC[C@@H]4[C@H]([C@@H]3C[N+]2(C1)[O-])C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O 0 SMIT15938 TCMID_I_11001 itcm_i_11667 11668 cupressiflavone 3952-18-9 5281609 CHEMBL1208973 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O 6 SMIT14826 TCMID_I_4375 itcm_i_11668 11669 barbaloin TCMID_I_23476 itcm_i_11669 11670 selenium TCMID_I_24406 itcm_i_11670 11671 tss 25635-58-9 23681561 C1=C(SC(=C1)S(=O)(=O)[O-])C2=CC(=S)SS2.[Na+] C1=C(SC(=C1)S(=O)(=O)[O-])C2=CC(=S)SS2.[Na+] 2 SMIT11834 MOL010859 itcm_i_11671 11672 ar-curcumene 644-30-4 92139 CHEMBL4210821 CC1=CC=C(C=C1)C(C)CCC=C(C)C CC1=CC=C(C=C1)C(C)CCC=C(C)C 1 SMIT05639 TCMID_I_33740 MOL003591 itcm_i_11672 11674 2-methyldisulfanylpropane 40136-65-0 123494 CC(C)SSC CC(C)SSC 0 SMIT09030 MOL007632 itcm_i_11674 11675 dl-laudanine 85-64-3 92732 CHEMBL1425007 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC 2 SMIT07013 TCMID_I_31419 MOL005223 itcm_i_11675 11676 cimicifoetiside b_qt CC(=O)O[C@](C)(C)C1OC27O[C@@H]1CC(C)[C@@H]2C6(C)CCC35CC34CCC(OC(=O)O)C(C)(C)[C@@H]4CC[C@H]5C6(C)CC7O 0 SMIT12862 MOL012048 itcm_i_11676 11677 aloeemodin TCMID_I_967 MOL002298 itcm_i_11677 11678 ohp 614-75-5 11970 CHEMBL240714 C1=CC=C(C(=C1)CC(=O)O)O C1=CC=C(C(=C1)CC(=O)O)O 1 SMIT08345 MOL006779 itcm_i_11678 11680 6-acetoxy-9-hydroxy-13(14)-labden-16,15-olide SMIT14124 TCMID_I_227 itcm_i_11680 11681 tetrahydroalstonine 6474-90-4 72340 CHEMBL498734 C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45 2 SMIT09747 TCMID_I_21039 MOL008457 itcm_i_11681 11682 tinoside 105597-94-2 184514 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6 1 SMIT08063 TCMID_I_21382 MOL006449 itcm_i_11682 11683 cis-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]-undeca-4-ene 18502770 C/C/1=C/CC(=C)[C@H]2CC([C@@H]2CC1)(C)C 0 SMIT18044 TCMID_I_21953 itcm_i_11683 11684 agarotetrol 69809-22-9 13606036 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O 2 SMIT00779 TCMID_I_707 MOL010502 itcm_i_11684 11685 thalidastine 4839-14-9 COc4c(O)ccc5cc3c2cc1OCOc1cc2[C@@H](O)C[n+]3cc45 3 SMIT10034 TCMID_I_21236 MOL008811 itcm_i_11685 11686 atratoside b CO[C@H]5C[C@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)[C@@](C)(c1ccoc1C)CC[C@@H]2[C@@]3(C)C[C@H]4O)O[C@H](C)[C@H]5O[C@H]8C[C@@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O7)[C@H](C)O8 1 SMIT01283 cf_576 TCMID_I_1994 itcm_i_11686 11687 julibroside j27 C=C[C@](C)(O)CC/C=C(CO)/C(=O)O[C@@H]%14[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%13C[C@]%12(C(=O)O[C@@H]4O[C@H](CO)[C@H]5O[C@@H]1[C@@H](C)[C@@H](O[C@H](CO)[C@H]1O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]3OC[C@H](O)[C@H]3O)O[C@@H]4[C@H]5O)[C@H](O)C[C@]%11(C)/C(=C\C[C@@H]%10[C@@]9(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]6O[C@H](C)[C@H](O)C[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)C8O)C(C)(C)[C@@H]9CC[C@]%10%11C)[C@@H]%12CC%13(C)C)[C@H](O)[C@H]%14O 0 cf_2755 TCMID_I_11938 itcm_i_11687 11688 ginsenoside-rf 52286-58-5 441922 CHEMBL1773987 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C 0 SMIT18945 TCMID_I_25711 itcm_i_11688 11689 1,3,6-trigalloyl-Β-d-glucose 124708122 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT18001 TCMID_I_21627 itcm_i_11689 11690 (6ar,11ar)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6h-benzofurano[3,2-c]chromene-3,9-diol 77263-06-0 5086400 CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4CC=C(C)C)O)C CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4CC=C(C)C)O)C 2 SMIT03050 MOL000450 itcm_i_11690 11691 ferulie acid SMIT18376 TCMID_I_23490 itcm_i_11691 11692 pinocembrin 480-39-7 68071 CHEMBL399910 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 SMIT02875 TCMID_I_17389 MOL000230|MOL002844 itcm_i_11692 11693 costunolide 553-21-9 5281437 CHEMBL86416 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C 0 SMIT11810 TCMID_I_4128 MOL010825 itcm_i_11693 11694 amantadine 768-94-5 2130 CHEMBL660 C1C2CC3CC1CC(C2)(C3)N C1C2CC3CC1CC(C2)(C3)N 0 SMIT03666 MOL001216 itcm_i_11694 11695 chikusetsusaponin i 52286-74-5 21599924 CHEMBL505747 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13256 MOL012507 itcm_i_11695 11696 (6s)-6-[(1r,4r,5s)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one [H][C@]12CC[C@@](C)(O)[C@H](CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CO)[C@@]1(C)CC[C@H](O)C2(C)C 0 SMIT06275 MOL004338 itcm_i_11696 11697 apple oil 659-70-1 12613 CHEMBL3189076 CC(C)CCOC(=O)CC(C)C CC(C)CCOC(=O)CC(C)C 0 SMIT11319 MOL010259 itcm_i_11697 11698 11Α-methoxysaikosaponin f_qt C=C2/C=C\[C@H](O)[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT06474 MOL004584 itcm_i_11698 11699 (5β,25s)-spirostan-3β,15α,23α-diol-3-o-d-glucopyranosyl-(1->2)-β-d-galactopyranoside C[C@@H]8CCC7(OC6C[C@H]5[C@@H]4CC[C@@H]3C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]6[C@@H]7C)[C@@H](O)C8 0 cf_6133 itcm_i_11699 11700 aromadendrene 109119-91-7 91354 CC1CCC2C1C3C(C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT09593 TCMID_I_1763 MOL008283 itcm_i_11700 11701 saucerneol e 101263259 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)O)O)OC)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)O)O)OC)C 3 SMIT17604 TCMID_I_19387 itcm_i_11701 11702 n-isobutyldodecatetramine SMIT18645 TCMID_I_24539 itcm_i_11702 11703 n-benzoyl-l-phenylalanyl itcm_i_11703 11704 delphin 10100906 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT04639 TCMID_I_5009 MOL002387|MOL006835 itcm_i_11704 11705 (z)-2-methyl-5-[(1s,2r,4r)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol 77-42-9 6857681 CHEMBL3586094 C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO CC(=CCCC1(C2CCC(C2)C1=C)C)CO 0 SMIT07163 MOL005394 itcm_i_11705 11706 11-decyldocosane 55401-55-3 41440 CCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC CCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC 0 SMIT10710 MOL009601 itcm_i_11706 11707 (1s,3s,4r,5s)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid 14534-61-3 10324242 CHEMBL453537 C1[C@@H]([C@H]([C@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 2 SMIT08767 MOL007305 itcm_i_11707 11708 sapindoside c 904684-90-8 21669951 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT11416 TCMID_I_19303 MOL010360 itcm_i_11708 11709 1,7-diphenyl-5-hydroxy-3-heptanone 55836-43-6 562075 CHEMBL488124 C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O 2 SMIT04763 MOL002544 itcm_i_11709 11710 triolein TCMID_I_21968 itcm_i_11710 11711 4-hydroxy-2-Β-d-glucopyranosyl oxypheylacetonitrile_qt OC1=CC(=CC=C1CC#N)O SMIT12272 MOL011353 itcm_i_11711 11712 6,8-di-c-Α-l-arabinosylapigenin 73140-47-3 21576179 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O 3 SMIT03065 MOL000466 itcm_i_11712 11713 c08464 2060-59-5 441552 CC#CC#CC#CC#CC#CC=C CC#CC#CC#CC#CC#CC=C 0 SMIT04917 MOL002727 itcm_i_11713 11714 methyl (4r)-4-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate 21633085 CHEMBL462240 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12065 MOL011129 itcm_i_11714 11715 danshenxinkun a 65907-75-7 149138 CHEMBL390741 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO 2 cf_1842 TCMID_I_4631 itcm_i_11715 11716 (2s)-2-[3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one 88524-65-6 184877 CHEMBL377937 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O 4 SMIT13434 MOL012700 itcm_i_11716 11717 methyl ester ofn,n-dimethyl-tryptophan methocation 92154316 C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC 2 SMIT16617 TCMID_I_14421 itcm_i_11717 11718 (?-galbacin 528-64-3 11175182 C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 SMIT15439 TCMID_I_8085 itcm_i_11718 11719 kaempferol,3-glucoside 480-10-4 5282102 CHEMBL233930 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT08676 TCMID_I_28943 MOL007194 itcm_i_11719 11720 meso-galactitol 18089-21-9 OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 0 SMIT03120 MOL000550 itcm_i_11720 11721 alatusinine 44566643 CHEMBL508998 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 1 cf_7036 TCMID_I_27111 itcm_i_11721 11722 betanin 7659-95-2 OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=[NH+][C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT08235 TCMID_I_30652 MOL006658 itcm_i_11722 11723 ardisianoside d 932018-30-9 16109774 CHEMBL268688 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C 0 SMIT11982 TCMID_I_26138 MOL011025 itcm_i_11723 11724 citrusin b 131752580 COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)/C=C\CO COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO 2 SMIT10921 cf_2164 TCMID_I_3776 MOL009839 itcm_i_11724 11725 myricetin-3-o-beta-d-(6'-o-galloyl)-galactopyranoside C=C[C@H]2[C@H](O)O/C=C\1C(=O)N3[C@H](C[C@H]12)OCC3C(=O)O 0 SMIT07761 MOL006085 itcm_i_11725 11726 filmarone 23668193 CHEMBL93268 N(=O)[O-].[Na+] 0 SMIT01845 TCMID_I_23657 itcm_i_11726 11727 methyl tridecanoate 1731-88-0 15608 CCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCC(=O)OC 0 SMIT08274 TCMID_I_27588 MOL006705 itcm_i_11727 11728 kaemferitin SMIT02231 TCMID_I_24666 itcm_i_11728 11729 ginsenoside f2 62025-49-4 9918692 CHEMBL1095007 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT08907 MOL007475 itcm_i_11729 11730 ginsenoside rd_qt 62025-49-4 9918692 CHEMBL1095007 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT08908 MOL007480 itcm_i_11730 11731 2e,4e-hexadecadienoic acid 59404-48-7 5312421 CCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCCC=CC=CC(=O)O 0 SMIT06875 MOL005057 itcm_i_11731 11732 beta-patchoulene 514-51-2 101731 CC1CCC2=C1CC3CCC2(C3(C)C)C CC1CCC2=C1CC3CCC2(C3(C)C)C 0 SMIT13609 TCMID_I_26537 MOL012883 itcm_i_11732 11733 clematichinenoside c 177912-24-2 49799271 CHEMBL1171452 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O 0 SMIT03287 TCMID_I_30493 MOL000757 itcm_i_11733 11734 z-8-hexadecen-1-ol acetate 5363535 CCCCCCC/C=C\CCCCCCCOC(=O)C CCCCCCCC=CCCCCCCCOC(=O)C 0 SMIT08591 MOL007083 itcm_i_11734 11735 2h-pyran 289-66-7 186148 C1C=CC=CO1 C1C=CC=CO1 0 SMIT08957 MOL007546 itcm_i_11735 11736 Δ7,22,25-triene-3-Β-d-glucoside COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11379 MOL010320 itcm_i_11736 11737 1-(p-coumaroyl)-alpha-l-rhamnopyranose 102719-86-8 6438942 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O 1 SMIT19150 TCMID_I_30826 itcm_i_11737 11738 (2s)-2-methyloxolan-3-one 159651-26-0 7060523 C[C@H]1C(=O)CCO1 CC1C(=O)CCO1 0 SMIT13117 MOL012354 itcm_i_11738 11739 valeraldehyde TCMID_I_33640 itcm_i_11739 11740 icariside i 56725-99-6 5745470 CHEMBL558499 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C 3 SMIT06354 TCMID_I_10953 MOL004430 itcm_i_11740 11741 protoaescigenin 20853-07-0 612009 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C 0 SMIT11866 TCMID_I_17950 MOL010897 itcm_i_11741 11742 [(3as,5r,5as,6s,8s,8ar,9s,9ar)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-9-yl] acetate COc4cc(/C=C/C(=O)O[C@H]1CC(C)(O)C2[C@H]1/C=C\O[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc4O 1 SMIT06082 MOL004109 itcm_i_11742 11743 sennidine b. SMIT02364 TCMID_I_24967 itcm_i_11743 11744 4-[Β-d-apiofuranosyl-(1?)-Β-d-glucopyra-nosyloxy]-3-methoxypropiophenone 11070763 CCC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)OC 1 SMIT14339 TCMID_I_1513 itcm_i_11744 11746 z-1,9-hexadecadiene 5362701 CCCCCC/C=C\CCCCCCC=C CCCCCCC=CCCCCCCC=C 0 SMIT09643 MOL008336 itcm_i_11746 11747 coniferylbenzoate 6441293 COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O 2 SMIT01731 TCMID_I_23397 itcm_i_11747 11748 12beta-hydroxycimigenol_qt C[C@@](C)(O)C1CCC5C(O)(O1)C(O)C6(C)[C@@H]3CC[C@@H]2C(C)(C)[C@H](O)CCC24CC34CC(O)C56C 0 SMIT12890 MOL012084 itcm_i_11748 11749 11,14-eicosadienoic acid 2091-39-6 5282805 CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCCCC(=O)O 0 SMIT04503 MOL002211 itcm_i_11749 11750 [(1s,2r,4s,4ar,5r,8ar)-4-acetoxy-1,2-dimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (e)-2-methylbut-2-enoate 124961-66-6 14447801 CHEMBL1813868 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 CC=C(C)C(=O)OCC12C(CCCC13CO3)C(C(CC2OC(=O)C)C)(C)CCC4=CC(=O)OC4 0 SMIT09143 MOL007767 itcm_i_11750 11751 atratoglaucoside,b_qt COc5cc(/C=C/1COC(=O)[C@H]1Cc4ccc(C2C[C@]23O[C@H](CO)C[C@H](O)[C@H]3O)c(OC)c4)ccc5O 2 SMIT08417 MOL006877 itcm_i_11751 11752 schisanlactone f 1259487-89-2 138112714 CC1=CCC(OC1=O)C(C)C2CC[C@@]3([C@@]2(CCC4=C3CCC([C@]4(C)CCC(=O)O)C(=C)C)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC(C4(C)CCC(=O)O)C(=C)C)C)C 0 SMIT10385 TCMID_I_19469 MOL009225 itcm_i_11752 11753 schizonol CC1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT12702 TCMID_I_19494 MOL011855 itcm_i_11753 11754 n-heptadecanol 1454-85-9 15076 CHEMBL278989 CCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCO 0 SMIT07053 TCMID_I_35333 MOL005270 itcm_i_11754 11755 7Β,20,26-trihydroxy-8-formyl-20(s)-24e-dammaragonene-3-o-Α-l-(4'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11389 MOL010330 itcm_i_11755 11756 4-o-beta-d-glucopyranosyl methyl gallate C[C@H]5CC[C@]4(C)CC[C@]1(C)/C(=C\C[C@H]2C1CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@H](O)[C@@H](C)[C@@]23C)[C@H]4[C@@H]5C.CC 0 SMIT06432 TCMID_I_25680 MOL004518 itcm_i_11756 11757 goshuyuamide i CC(C)/C2=C/[C@H]1[C@@H](CC[C@@]1(C)O)[C@](O)(CS(=O)(=O)O)CC2 0 SMIT06005 TCMID_I_8956 MOL004018 itcm_i_11757 11758 8-acetoxycentellynol C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT08781 TCMID_I_30286 MOL007320 itcm_i_11758 11759 18-(Β-d-oxy glucose)-28-oxo-12-oleanolic acid-3Β-3-o-(Β-d-glucose)-Β-d-glucuronic acid methylester_qt CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(O)C(C)(C)C1CCC23C)C4C5 0 SMIT13203 MOL012454 itcm_i_11759 11760 Β-asarone 5273-86-9 5281758 CHEMBL477752 C/C=C\C1=CC(=C(C=C1OC)OC)OC 1 SMIT14390 TCMID_I_1835 itcm_i_11760 11761 trans-2-hwxwnoic acid SMIT19232 TCMID_I_31100 itcm_i_11761 11762 melianol 16838-01-0 177786 C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2C5C[C@@H](O[C@H]5O)C6C(O6)(C)C)C CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C)O)C 0 SMIT11670 cf_3672 TCMID_I_13661 MOL010660 itcm_i_11762 11763 ilekudinoside e_qt C[C@@H]7CCC6(C(=O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CCC45/C(=C\CC3[C@@]2(C)CC[C@H](O)C(C)(C)C2CCC34C5C)[C@@H]6[C@]7(C)O 0 SMIT08142 MOL006538 itcm_i_11763 11764 butane-2,3-diol 2-o-β-d-glucopyranoside C[C@@H](O)[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0 cf_861 TCMID_I_2777 itcm_i_11764 11765 m-methoxycinnamicacid 637668 CHEMBL95769 COC1=CC=CC(=C1)/C=C/C(=O)O 1 SMIT16487 TCMID_I_13877 itcm_i_11765 11766 thiamine chloride itcm_i_11766 11767 senkyunolide-d 93236-67-0 5281559 CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1 CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT04445 MOL002144 itcm_i_11767 11768 hexyl acetate 142-92-7 8908 CHEMBL2228454 CCCCCCOC(=O)C CCCCCCOC(=O)C 0 SMIT11197 TCMID_I_26842 MOL010127 itcm_i_11768 11769 phyllanemblinin e 101151868 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)OC(=O)[C@@H](CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O 2 SMIT08372 TCMID_I_17198 MOL006810 itcm_i_11769 11770 (6s,9r)-vomifoliol-9-o-Β-xylopyranosyl-(1''?')-o-Β-glucopyranoside 21592448 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O)(C)C 0 SMIT18202 TCMID_I_22601 itcm_i_11770 11771 periplocoside d 116709-64-9 3081654 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)OC)OC)OC)CO7)O)C)C)OC 0 SMIT07396 cf_5612 TCMID_I_16934 MOL005672 itcm_i_11771 11772 carotenoid 38327-39-8 5368396 CHEMBL1979448 CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C 0 SMIT11290 TCMID_I_32676 MOL010228 itcm_i_11772 11773 3,7-dimethyloct-3(10)-ene-1,2,6,7-tetrol C=C(CC[C@@H](C)C(C)(C)O)[C@H](O)CO 0 SMIT15171 cf_867 TCMID_I_6386 itcm_i_11773 11774 epimedoside 44259072 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)C)O)O)O)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)OC(=O)C 3 SMIT06341 MOL004417 itcm_i_11774 11775 Α-cadinene 24406-05-1 12306048 CC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT06038 MOL004056 itcm_i_11775 11776 celosin f 101788473 C[C@H]1[C@H]2C3=CC[C@@H]4[C@]5(C[C@@H]([C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)C(=O)O)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C CC1C2C3=CCC4C5(CC(C(C(C5CCC4(C3(CCC2(CCC1=C)C(=O)O)C)C(=O)O)(C)C(=O)O)OC6C(C(C(CO6)O)O)O)O)C 0 SMIT08292 MOL006723 itcm_i_11776 11777 wln: g1g 1605-72-7 ClCCl 0 SMIT11773 MOL010777 itcm_i_11777 11778 siegesesteric acid ii C/C3=C/2[C@H](O)C1([C@@H](C)C)CC[C@@](C)(O1)C2CC3 0 SMIT06147 TCMID_I_25291 MOL004184 itcm_i_11778 11779 1,7-diphenyl-4,6-heptadien-3-one 33457-62-4 342344 C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2 C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2 2 SMIT02880 MOL000236 itcm_i_11779 11780 malvidin-3-rutinoside-5-glucoside 44256985 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)O 3 SMIT18335 TCMID_I_23331 itcm_i_11780 11781 hypoglaucin g 52931514 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6C(=O)C)OC(=O)CCC(C)CO[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(=O)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O 0 cf_4214 TCMID_I_10895 itcm_i_11781 11782 2-methyl-5-(1,5-dimethyl-3-hexenyl)-1,3-cyclo-hexadiene C/C\1=C/C[C@H]([C@H](C)C/C=C/C(C)C)/C=C1 0 SMIT16593 cf_2137 TCMID_I_14317 itcm_i_11782 11783 arecaine 499-04-7 10355 CHEMBL432561 CN1CCC=C(C1)C(=O)O CN1CCC=C(C1)C(=O)O 0 SMIT07536 TCMID_I_23576 MOL005833 itcm_i_11783 11784 h-hyp-oh itcm_i_11784 11785 4-hydroxy-canthin-6-one 101219-61-8 54714262 CHEMBL2229716 COC1=C(C2=NC=CC3=C2N(C1=O)C4=CC=CC=C34)O COC1=C(C2=NC=CC3=C2N(C1=O)C4=CC=CC=C34)O 4 SMIT07947 MOL006304 itcm_i_11785 11786 daturameteloside g CC[C@]12CCC([C@](C)(O)CCCC(C)(C)O)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12394 MOL011509 itcm_i_11786 11787 deglucose chikusetsusaponin iva_qt CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CC[C@H](O)C(C)(C)[C@@H]1CCC23C)[C@@H]4C5 0 SMIT13262 MOL012513 itcm_i_11787 11788 (4r)-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 52210-15-8 13857510 CHEMBL4244962 CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O)(C)C CC1=CC(=O)CC(C1C=CC(C)O)(C)C 0 SMIT11895 MOL010932 itcm_i_11788 11789 (+)(2r,3s)-2,3-dihydro-2-(4-hydroxy-3-methoxy phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester CCCC(=O)CCc3cc(OC)c2OC(c1ccc(O)c(OC)c1)C(CO)c2c3 2 SMIT13014 MOL012226 itcm_i_11789 11790 solanigroside a CC(=O)/C8=C/C[C@H]9[C@@H]7CC[C@H]6C[C@@H](O[C@@H]4O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CCC6[C@H]7CC[C@]89C.CC.C.CO 0 cf_7230 TCMID_I_37237 itcm_i_11790 11791 rubifolic acid 80489-65-2 91895456 C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O)CO CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)CO 0 SMIT02230 TCMID_I_24657 itcm_i_11791 11792 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 50826-94-3 10841200 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O 3 SMIT03105 MOL000531 itcm_i_11792 11793 (20r)-3α,10α-epoxy-9-epi-cucurbita-24-ene C[C@H]4CC[C@@]5(C)[C@@H]3CC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(O2)[C@@]3(C)CC[C@]45C 0 cf_4466 TCMID_I_7086 itcm_i_11793 11794 diosmin 520-27-4 5281613 CHEMBL231884 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 3 SMIT06901 TCMID_I_6453 MOL005093 itcm_i_11794 11795 isocalamendiol 25330-21-6 12302240 CHEMBL1165504 CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)O CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O 0 SMIT05614 TCMID_I_11299 MOL003560 itcm_i_11795 11796 1h-cycloprop[e]azulene, 1a,2,3,4,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl- CC1CCC2C(C2(C)C)C3C1=CCC3C CC1CCC2C(C2(C)C)C3C1=CCC3C 0 SMIT07585 MOL005892 itcm_i_11796 11797 luteolin 8-o-beta-d-galatoside 5319115 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O 3 SMIT06074 MOL004099 itcm_i_11797 11798 salicylic acid 69-72-7 338 CHEMBL424 C1=CC=C(C(=C1)C(=O)O)O C1=CC=C(C(=C1)C(=O)O)O 1 SMIT02581 TCMID_I_19172 MOL001801 itcm_i_11798 11799 flavone,3,5,7-trihydroxy-3,4-dimethoxy 33429-83-3 5380905 CHEMBL309263 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O 3 SMIT06490 MOL004600 itcm_i_11799 11800 (+)-lehmannine 58480-54-9 3041752 CHEMBL205311 C1C[C@H]2CN3[C@H](C=CCC3=O)[C@@H]4[C@H]2N(C1)CCC4 C1CC2CN3C(C=CCC3=O)C4C2N(C1)CCC4 0 SMIT08169 TCMID_I_27871 MOL006566 itcm_i_11800 11801 calendoflaside 14238620 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)C)O)O)O)O)O 3 SMIT07771 MOL006097 itcm_i_11801 11802 cis-verbenol 13040-03-4 164888 CC1=C[C@H]([C@@H]2C[C@H]1C2(C)C)O CC1=CC(C2CC1C2(C)C)O 0 SMIT03585 TCMID_I_32759 MOL001115 itcm_i_11802 11803 evodiamide 116965-70-9 189454 CNC1=CC=CC=C1C(=O)N(C)CCC2=CNC3=CC=CC=C32 CNC1=CC=CC=C1C(=O)N(C)CCC2=CNC3=CC=CC=C32 3 SMIT06001 TCMID_I_7663 MOL004014 itcm_i_11803 11804 ethyl caprate 110-38-3 8048 CHEMBL3184829 CCCCCCCCCC(=O)OCC CCCCCCCCCC(=O)OCC 0 SMIT07499 MOL005788 itcm_i_11804 11805 ferrous sulfate heptahydrate itcm_i_11805 11806 norbellidifolin COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09309 MOL007968 itcm_i_11806 11807 n-methylhigenamine-7-o-beta-d-glucopyranoside CC(/C=C/c1ccc(O)cc1)c2c(O)cc(O)c(CCO)c2O 2 SMIT08029 TCMID_I_29519 MOL006404 itcm_i_11807 11808 esculentoside c 65931-92-2 10724099 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05827 TCMID_I_7369 MOL003810 itcm_i_11808 11809 3-tetradecanone 629-23-2 69418 CCCCCCCCCCCC(=O)CC CCCCCCCCCCCC(=O)CC 0 SMIT13415 MOL012679 itcm_i_11809 11810 4-cholesten-3-one 601-57-0 91477 CHEMBL63243 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT13809 MOL013112 itcm_i_11810 11811 orientalol f 11020886 CC1=C2[C@@H](CC1)[C@]3(CC[C@@]([C@H]2O)(O3)C(C)C)C CC1=C2C(CC1)C3(CCC(C2O)(O3)C(C)C)C 0 SMIT17013 TCMID_I_16183 itcm_i_11811 11812 methyl-24-hydroxy-11-deoxoglycyrrhetate 5319677 C[C@]12CC[C@](C[C@H]1C3=CCC4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC 0 cf_2402 TCMID_I_14493 itcm_i_11812 11813 yadanzioside e 95258-20-1 460522 CC1=C[C@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09411 TCMID_I_22848 MOL008083 itcm_i_11813 11815 oxotuberostemonine (ii) SMIT18850 TCMID_I_25392 itcm_i_11815 11816 neferine TCMID_I_15313 itcm_i_11816 11817 1,5-pentanedioic acid itcm_i_11817 11818 albibrissinoside a 11479347 COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O 2 cf_2729 TCMID_I_855 itcm_i_11818 11819 neral 106-26-3 643779 CC(=CCC/C(=C\C=O)/C)C CC(=CCCC(=CC=O)C)C 0 SMIT02793 TCMID_I_24047 MOL000127 itcm_i_11819 11820 8-gingerdione O=C(O)[C@]1(O)CCCCC1(O)O 0 SMIT07793 MOL006130 itcm_i_11820 11821 (3z)-3-[2-[(1r,2s,4as,8as)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one 482-38-2 5486199 CHEMBL251766 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 SMIT04782 MOL002564 itcm_i_11821 11822 (4as,9as)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3h-benzo[7]annulene 3853-83-6 11830551 CHEMBL3120652 CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C CC1=CC2C(CC1)C(=C)CCCC2(C)C 0 SMIT06580 MOL004715 itcm_i_11822 11823 indicaxanthin 2181-75-1 6096870 CHEMBL4453776 C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-] C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-] 0 SMIT04574 TCMID_I_11016 MOL002308 itcm_i_11823 11824 linarin 480-36-4 5317025 CHEMBL509502 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O 3 SMIT04149 TCMID_I_25106 MOL001790 itcm_i_11824 11825 [(1r,4r,4ar,5s,7r,8s,8ar)-5-acetoxy-4a-(acetoxymethyl)-8-[(2s)-2-acetoxy-2-(5-oxo-2h-furan-3-yl)ethyl]-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] (2s)-2-methylbutanoate 121449-65-8 180054 CC[C@H](C)C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C)COC(=O)C 0 SMIT09131 MOL007754 itcm_i_11825 11827 (4-allyl-2,6-dimethoxy-phenyl) 3-methylbutanoate 23727651 CC(C)CC(=O)OC1=C(C=C(C=C1OC)CC=C)OC 1 SMIT11481 MOL010430 itcm_i_11827 11828 13-sulfo-dihydrosantamarine 11484317 CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)[C@@H](C(=O)O3)CS(=O)(=O)O)C)O 0 SMIT17825 TCMID_I_20454 itcm_i_11828 11829 ursolic aldehyde 19132-81-1 14423521 CHEMBL465571 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C=O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C=O 0 SMIT13115 TCMID_I_26414 MOL012352 itcm_i_11829 11830 stigmasterol 3-o-beta-d-glucopyranoside_qt CC[C@H](/C=C\[C@@H](C)[C@H]3CC[C@@H]4[C@@H]2C/C=C\1C[C@H](O)CC[C@@]1(C)[C@H]2CC[C@]34C)C(C)C 0 SMIT02835 MOL000186 itcm_i_11830 11831 poncimarin 55916-48-8 53909371 CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C 2 SMIT14083 TCMID_I_17690 MOL013435 itcm_i_11831 11832 protocatechuic acid 72 CHEMBL37537 C1=CC(=C(C=C1C(=O)O)O)O C1=CC(=C(C=C1C(=O)O)O)O 1 SMIT02489 cf_6450 TCMID_I_24517 MOL000105 itcm_i_11832 11833 (2-isopropenyl-5-methyl-phenyl) (e)-2-methylbut-2-enoate 10977290 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)C 1 SMIT03145 MOL000585 itcm_i_11833 11834 (s)-()-2-nonanol 628-99-9 12367 CHEMBL454517 CCCCCCCC(C)O CCCCCCCC(C)O 0 SMIT03416 MOL000919 itcm_i_11834 11835 (2s,3r,4r,5r,6r)-2-[[(2r,3r,4s,5r,6r)-5-hydroxy-2-[(2z,6e,10e)-11-[[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-2,6,10-trienoxy]- 103001-34-9 [H][C@@]6(O[C@H]4C(C)[C@@H](CO)O[C@@H](OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H]2O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]4O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O 0 SMIT11402 MOL010346 itcm_i_11835 11836 quercetin-3,7-di-o-beta-d-glucoside O=c4c(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc5cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c45 3 SMIT04954 MOL002766 itcm_i_11836 11837 7Β,20,26-trihydroxy-8-formyl-20(s)-24e-dammaragonene-3-o-Α-l-(3'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11388 MOL010329 itcm_i_11837 11838 disacoside b_qt 140360-29-8 14564503 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT04312 MOL001982 itcm_i_11838 11839 spongesterol 36422-25-0 21159880 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 0 SMIT06422 TCMID_I_20209 MOL004508 itcm_i_11839 11840 wedelolactone TCMID_I_22640 MOL003404 itcm_i_11840 11841 albiflorin r1_qt C[C@]1(O)O[C@@H]2CC(=O)[C@@H]3C[C@@]1(O)[C@]23COC(=O)c4ccccc4 1 SMIT04260 MOL001912 itcm_i_11841 11842 octadecane,2,6,10,14-tetramethyl- 54964-82-8 521556 CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT07272 MOL005525 itcm_i_11842 11843 rco 108-46-3 5054 CHEMBL24147 C1=CC(=CC(=C1)O)O C1=CC(=CC(=C1)O)O 1 SMIT14073 MOL013423 itcm_i_11843 11844 morphine TCMID_I_14973 MOL006979 itcm_i_11844 11845 1-acetoxy-6-hydroxy2-methylanthraquinone-3-o-Α-rhamnosyl(1?)-Α-glucoside C=C[C@@H]2[C@H](C[C@@H]1OC[C@@H](O)C([C@H](O)[C@H](O)C=O)O1)/C(C(=O)OC)=C\O[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 0 SMIT07811 MOL006150 itcm_i_11845 11846 (4ar,7as)-7-methylol-4,4a,5,7a-tetrahydro-3h-cyclopenta[c]pyran-1-one 170384-80-2 O=C1OCC[C@@H]2[C@H]1/C(=C\C2)CO 0 SMIT10673 MOL009556 itcm_i_11846 11847 dictamine 484-29-7 68085 CHEMBL22533 COC1=C2C=COC2=NC3=CC=CC=C31 COC1=C2C=COC2=NC3=CC=CC=C31 3 SMIT04856 TCMID_I_35658 MOL002653 itcm_i_11847 11848 hexyl butyrate 2639-63-6 17525 CHEMBL3182794 CCCCCCOC(=O)CCC CCCCCCOC(=O)CCC 0 SMIT06925 TCMID_I_32787 MOL005123 itcm_i_11848 11849 ganolucidic acid c 14109400 CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)O 0 SMIT12181 MOL011254 itcm_i_11849 11850 3Β-oxo-formyl-7Β,12Β-dihydroxy-5Α-lanost-11,15,23-trioxo-8-en(e)-26-0icacid SMIT17035 TCMID_I_16324 itcm_i_11850 11851 eriodyctiol (flavanone) 4049-38-1 373261 CHEMBL1975989 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 SMIT05073 MOL002914 itcm_i_11851 11852 7-dehydrocholesterol TCMID_I_4884 itcm_i_11852 11853 neojianyouaconitine 126266-35-1 78358553 CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC 1 SMIT18538 TCMID_I_24162 itcm_i_11853 11854 cyperol 20084-99-5 14076601 CHEMBL2268862 CC1=C2C[C@@H](CC[C@]2(CC[C@H]1O)C)C(=C)C CC1=C2CC(CCC2(CCC1O)C)C(=C)C 0 SMIT06025 TCMID_I_4577 MOL004041 itcm_i_11854 11855 paeonianin b 101253970 C1C([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@H](O[C@H]([C@@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OC9C(C(OC(C9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O 9 SMIT17075 cf_511 TCMID_I_16510 itcm_i_11855 11856 methyl(2z,8z)-decadien-4,6-diynoate 928-36-9 5319306 CHEMBL2229362 C/C=C\C#CC#C/C=C\C(=O)OC CC=CC#CC#CC=CC(=O)OC 0 SMIT12961 TCMID_I_25493 MOL012166 itcm_i_11856 11857 1,8-dihydroxy-4-hydroxymethyl anthraquinone 128341-04-8 124869 C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)CO)O C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)CO)O 2 SMIT15110 TCMID_I_5913 itcm_i_11857 11858 25(s and r)-spirost-5-en-3beta,14alpho-diol CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11443 MOL010390 itcm_i_11858 11859 oleracein b 21574473 CHEMBL3740446 COC1=C(C=CC(=C1)/C=C/C(=O)N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O)O COC1=C(C=CC(=C1)C=CC(=O)N2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)O 2 SMIT16989 TCMID_I_16065 itcm_i_11859 11860 6-gingerol TCMID_I_23188 MOL002467 itcm_i_11860 11861 beta-hydro-xyisovalerylshikonin 100203 CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C 1 SMIT02452 TCMID_I_23276 itcm_i_11861 11862 sinomenine hydrochloride 6080-33-7 5464452 itcm_i_11862 11863 teresantalaldehyde C[C@@]3(C=O)C1C[C@@H]2[C@H](C1)C23C 0 SMIT17864 cf_5197 TCMID_I_20955 itcm_i_11863 11864 13,14-dehydrosophoridine 68398-59-4 O=C1/C=C\CC2[C@@H]3CCC[N@]4CCC[C@H](CN12)[C@@H]34 0 SMIT08175 MOL006573 itcm_i_11864 11865 dichotomoside,c_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09085 MOL007705 itcm_i_11865 11866 4Α,5Α-oxidoeudesm-11-en-3Α-ol SMIT17024 TCMID_I_16276 itcm_i_11866 11867 dehydrocorydalmine 6877-27-6 3083983 CHEMBL1270747 COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)OC COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)OC 3 SMIT06166 TCMID_I_4889 MOL004205 itcm_i_11867 11868 aconitine TCMID_I_554 MOL002424 itcm_i_11868 11869 [(5s,6r,8r,9z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5h-cyclodeca[b]furan-5-yl] acetate 10870920 CHEMBL519180 C[C@@H]1C[C@H](/C=C(\CC2=C(C(=CO2)C)C(=O)[C@H]1OC(=O)C)/C)OC 1 SMIT03629 MOL001164 itcm_i_11869 11870 1-methoxyindole-3-carbaldehyde 67282-55-7 398554 CHEMBL1969780 CON1C=C(C2=CC=CC=C21)C=O CON1C=C(C2=CC=CC=C21)C=O 2 SMIT04161 MOL001805 itcm_i_11870 11871 bua 107-92-6 264 CHEMBL14227 CCCC(=O)O CCCC(=O)O 0 SMIT09594 MOL008284 itcm_i_11871 11872 bucb 112-34-5 8177 CHEMBL1904721 CCCCOCCOCCO CCCCOCCOCCO 0 SMIT11547 MOL010506 itcm_i_11872 11873 leachianone,g C/C(C)=C/Cc2c(O)cc(O)c3C(=O)CC(c1ccc(O)cc1O)Oc23 2 SMIT08212 TCMID_I_29729 MOL006626 itcm_i_11873 11874 potassium quisqualata SMIT18388 TCMID_I_23562 itcm_i_11874 11875 arecoline TCMID_I_1658 MOL005837 itcm_i_11875 11876 2-ethyl-3-hydroxyhexyl butyrate 18618-89-8 347867 CCCC(C(CC)COC(=O)CCC)O CCCC(C(CC)COC(=O)CCC)O 0 SMIT09454 MOL008126 itcm_i_11876 11877 dehydroxylinalool oxide a 13837-56-4 522514 CC1(CCCC(O1)(C)C=C)C CC1(CCCC(O1)(C)C=C)C 0 SMIT11788 MOL010797 itcm_i_11877 11878 3,4,5-hemimellitenol 527-54-8 10696 CC1=CC(=CC(=C1C)C)O CC1=CC(=CC(=C1C)C)O 1 SMIT11877 MOL010911 itcm_i_11878 11879 majonoside r1 21637587 CHEMBL1773988 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C 0 cf_6977 TCMID_I_31478 itcm_i_11879 11880 sarothralin 96624-40-7 354448 CHEMBL4292649 CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C=C2O)OCC=C(C)C)C(=O)C3=CC=CC=C3)O)O CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C=C2O)OCC=C(C)C)C(=O)C3=CC=CC=C3)O)O 2 SMIT09218 TCMID_I_25330 MOL007861 itcm_i_11880 11881 haplopine 5876-17-5 5281846 CHEMBL400257 COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O 3 cf_3080 TCMID_I_9225 MOL013270 itcm_i_11881 11882 3β-[(α-l-arabinopyranosyl)oxy]-19α-hydroxyurs-12-en-28-oic acid 28-β-d-glucopyranosyl ester C[C@@H]7CC[C@]6(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]3CC[C@]45C)C6[C@]7(C)O 0 cf_2005 itcm_i_11882 11883 polyphyllin ? itcm_i_11883 11884 1,4,6-trimethyl-1,2,3,4-tetralin C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08894 MOL007462 itcm_i_11884 11885 celosin a_qt CC6(C)CC[C@]5(C(=O)O)CC[C@@]14C[C@]13CC[C@@H]2[C@](C)(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)C3C/C=C4/C5C6 0 SMIT08285 MOL006716 itcm_i_11885 11886 nirandin a 62163-24-0 102090508 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC 1 SMIT12937 MOL012139 itcm_i_11886 11887 tenuifoliose a 139682-01-2 145865806 CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C 3 cf_6033 TCMID_I_20924 itcm_i_11887 11888 verbascoside TCMID_I_23935 itcm_i_11888 11889 (+)-pinoresinol monomethyl ether O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]3/C(=C/O)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H]3O 2 SMIT05391 TCMID_I_17404 MOL003295 itcm_i_11889 11890 p-tert-butylaniline 769-92-6 69861 CHEMBL1800270 CC(C)(C)C1=CC=C(C=C1)N CC(C)(C)C1=CC=C(C=C1)N 1 SMIT12778 MOL011948 itcm_i_11890 11891 polyporoid,b [H][C@]/34CC[C@]2(C)[C@@]([H])([C@@](C)(O)[C@H](O)[C@@]1([H])OC[C@@H](C)[C@@H]1C)CC[C@@]2(O)C3=C\C(=O)[C@@]5([H])C[C@@H](O)[C@@H](O)C[C@]45C 0 SMIT03326 TCMID_I_29423 MOL000807 itcm_i_11891 11892 gomphrenin vi SMIT15669 TCMID_I_8930 itcm_i_11892 11893 datuarmeteloside b_qt CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT12372 MOL011487 itcm_i_11893 11895 n butyl-0-Β-d-fructopyranoside C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT12293 MOL011374 itcm_i_11895 11896 beta-ursolic acid 77-52-1 7163175 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)[O-] CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-] 0 SMIT18321 TCMID_I_23258 itcm_i_11896 11897 (r)-2-methylbutyric acid 32231-50-8 6950479 CHEMBL1162483 CC[C@@H](C)C(=O)O CCC(C)C(=O)O 0 SMIT04933 MOL002744 itcm_i_11897 11898 (25r)-samogenin 3-o-β-d-glucopyranosyl (1->2)-β-d-galactopyranoside C[C@H]9CC[C@@]8(O[C@H]7C[C@H]6[C@@H]5CC[C@@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]23)[C@@H](O)C[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C)C(C)O9 0 cf_5661 itcm_i_11898 11899 eicosanetetraenoic acid 5312542 CHEMBL267484 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O 0 SMIT19181 TCMID_I_30939 itcm_i_11899 11900 (24s)-5beta-stigmastan-3beta-ol 387-80-4 6451614 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT02764 MOL000086 itcm_i_11900 11901 vacsegoside b C[C@H]%12O[C@@H](OC(=O)[C@]19CCC(C)(C)C[C@H]1/C8=C/C[C@@H]7[C@@]6(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]4O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(C=O)[C@@H]6CC[C@@]7(C)[C@]8(C)CC9)[C@H](O)[C@@H](O[C@@H]%11O[C@@H](C)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]%11O)[C@H]%12O 0 SMIT18147 cf_5285 TCMID_I_22292 itcm_i_11901 11902 ergosta-5,7,22-trien-3-ol 247705 CHEMBL3185842 CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C 0 SMIT03336 MOL000817 itcm_i_11902 11903 methyl 3,4-o-dicaffeoylquinate [C@@H]1([C@@H]([C@@H](C[C@@](C1)(C(=O)OC)O)OC(=O)/C=C\C1=CC=C(C(=C1)O)O)OC(=O)/C=C/C1=CC=C(C(=C1)O)O)O SMIT11127 MOL010056 itcm_i_11903 11905 aloeresin g COc3cc(c2[o+]c1/C=C(O)\CC(O)=c1c(=O)c2O)ccc3O 1 SMIT06871 TCMID_I_976 MOL005053 itcm_i_11905 11906 14,15,16-trisnor-8(17)-labdene-13,19-dioic acid C=C2CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]1(C)[C@H]2CCC(=O)O 0 cf_720 itcm_i_11906 11907 acetovanillin 881-68-5 61229 CC(=O)OC1=C(C=C(C=C1)C=O)OC CC(=O)OC1=C(C=C(C=C1)C=O)OC 1 SMIT06535 MOL004650 itcm_i_11907 11908 majonoside r2 9962384 CHEMBL501610 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C 0 cf_6978 TCMID_I_27629 itcm_i_11908 11909 rishitin 18178-54-6 108064 C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O CC1C(C(CC2=C1CC(CC2)C(=C)C)O)O 0 SMIT05266 TCMID_I_18834 MOL003134 itcm_i_11909 11910 9,11-octadecadienoic acid itcm_i_11910 11911 beta-citraurin 650-69-1 9845703 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C 0 SMIT18345 TCMID_I_23367 itcm_i_11911 11912 lithospermidin a CC[C@@H](C)C(=O)O[C@@H](/C=C/C(C)(C)O)c2cc(=O)c1c(O)ccc(O)c1c2=O 1 SMIT09107 cf_6210 TCMID_I_12921 MOL007728 itcm_i_11912 11913 benzyl alcoholo-Β-d-glucopyranoside 57358108 C1=CC=C(C=C1)CO[C@H]2C(C([C@H](C(O2)CO)O)O)O 1 SMIT14451 TCMID_I_2276 itcm_i_11913 11914 kaempferol-3-o-Α-l-rhamnoside CC4OC(O[C@H]2C(=O)c1c(O)cc(O)cc1OC2c3cccc(O)c3)C(O)C(O)C4O 2 SMIT13508 MOL012777 itcm_i_11914 11915 cimidahurinine 142542-89-0 5315870 C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)CO)O)O)O)O 1 SMIT06957 TCMID_I_3654 MOL005158 itcm_i_11915 11916 melittoside 19467-03-9 11968737 CHEMBL3810093 C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05746 TCMID_I_13703 MOL003716 itcm_i_11916 11917 gomisin h 5317803 CHEMBL579261 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)O)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC 2 SMIT10173 TCMID_I_8912 MOL008975 itcm_i_11917 11918 1Β,6Α-dihydroxycosticacid ethyl ester 10924365 CHEMBL511166 CCOC(=O)C(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C 0 SMIT15103 TCMID_I_5794 itcm_i_11918 11919 shyobunone 21698-44-2 5321293 CHEMBL1814552 CC(C)[C@@H]1CC[C@@]([C@@H](C1=O)C(=C)C)(C)C=C CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C 0 SMIT04735 TCMID_I_19837 MOL002515 itcm_i_11919 11920 (s)-cheilanthifoline 483-44-3 440582 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O 2 SMIT09886 MOL008633 itcm_i_11920 11921 c-homoerythrinan, 1,6-didehydro-3,15,16-trimethoxy-, (3.beta.)- 51095-85-3 296195 CHEMBL487209 CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CCC3)OC)OC COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC 1 SMIT06308 MOL004380 itcm_i_11921 11922 physalin d 54980-22-2 72551426 C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C 0 SMIT08711 TCMID_I_17228 MOL007236 itcm_i_11922 11923 anemarrhenasaponin ia CO[C@]7(CCC(C)C)O[C@H]6C(O)C5[C@@H]4CC[C@@H]3C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]6[C@@H]7C 0 SMIT14288 cf_6113 TCMID_I_1172 itcm_i_11923 11924 (5s)-5-propyloxolan-2-one 105-21-5 7742 CHEMBL365316 CCCC1CCC(=O)O1 CCCC1CCC(=O)O1 0 SMIT06587 MOL004726 itcm_i_11924 11925 3,29-dibenzoyl rarounitriol itcm_i_11925 11926 akebiasaponin d 118705380 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CCC5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)OC8[C@@H]([C@H]([C@H](CO8)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT05240 MOL003106 itcm_i_11926 11927 1Β,5Α,11-triacetoxy-7Β-benzoyl-4Α-hydroxy-8Β-nicotinoyl-dihydroagarofuran 5321999 CC(=O)OC[C@]12[C@@H](C(C3C(C1([C@@](CCC2OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5 2 SMIT17970 TCMID_I_21496 itcm_i_11927 11928 phorbol-4-methoxy-12-myristate-13-acetate 27924 CHEMBL279115 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C 0 SMIT17196 TCMID_I_17173 itcm_i_11928 11929 guanosine 118-00-3 135398635 CHEMBL375655 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N 2 cf_780 TCMID_I_9070 MOL002687 itcm_i_11929 11930 orixinone 5320309 CHEMBL519190 CC(C)C(=O)CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC CC(C)C(=O)CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC 2 SMIT09514 TCMID_I_16193 MOL008195 itcm_i_11930 11931 ganhuangenin 92519-91-0 5271991 CHEMBL465771 COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O 3 SMIT05076 MOL002918 itcm_i_11931 11932 zigu一glucoside ii 35286-59-0 71773126 CHEMBL4072747 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT08163 MOL006559 itcm_i_11932 11933 cristatain_qt C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT08283 MOL006714 itcm_i_11933 11934 feralolide 5317333 CC(=O)C1=C(C=C(C=C1O)O)C[C@@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2 CC(=O)C1=C(C=C(C=C1O)O)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2 2 SMIT04590 TCMID_I_7754 MOL002328 itcm_i_11934 11935 scutellarein glucoside SMIT18556 TCMID_I_24227 itcm_i_11935 11936 1-ethylcyclohexne 1453-24-3 73937 CCC1=CCCCC1 CCC1=CCCCC1 0 SMIT05557 MOL003498 itcm_i_11936 11937 cpi 535-75-1 849 CHEMBL308408 C1CCNC(C1)C(=O)O C1CCNC(C1)C(=O)O 0 SMIT05814 MOL003795 itcm_i_11937 11938 nos 12712-98-0 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=CNc23 2 SMIT09954 MOL008717 itcm_i_11938 11939 1,3-ditrichosanoyl-2-linoleoyl-glycerin CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT08651 MOL007166 itcm_i_11939 11940 24-o-acetylcimigenol-3-o-beta-d-xylopyranoside 91826996 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)OC(=O)C 0 SMIT00907 TCMID_I_23509 MOL012002 itcm_i_11940 11942 ajugacumbin f 132922-44-2 6442776 CHEMBL1813862 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(CO)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3 CC=C(C)C(=O)OCC12C(CCCC1(CO)O)C(C(CC2O)C)(C)CCC3=CC(=O)OC3 0 SMIT14205 TCMID_I_793 MOL007760 itcm_i_11942 11943 propyl n-butyl disulfide 72437-64-0 522458 CCCCSSCCC CCCCSSCCC 0 SMIT09670 MOL008365 itcm_i_11943 11944 6-tetradecanesulfonic acid,butyl ester CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C(=O)[C@@H]2[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC[C@]23C)[C@H]4C5 0 SMIT07243 MOL005494 itcm_i_11944 11945 porcine bile acid itcm_i_11945 11946 costicacid 3650-43-9 6451579 CHEMBL486398 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)C(=O)O 0 SMIT14770 TCMID_I_4126 itcm_i_11946 11947 amide hpl 629-54-9 69421 CHEMBL32605 CCCCCCCCCCCCCCCC(=O)N CCCCCCCCCCCCCCCC(=O)N 0 SMIT04171 MOL001816 itcm_i_11947 11948 Γ-tocopheryl acetate 54-28-4 92729 CHEMBL2151591 CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT08051 MOL006435 itcm_i_11948 11949 isopinocamphone 14575-93-0 84532 C[C@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O CC1C2CC(C2(C)C)CC1=O 0 SMIT05662 TCMID_I_11599 MOL003618 itcm_i_11949 11950 neocynanversicoside SMIT01530 TCMID_I_15379 itcm_i_11950 11951 acetylastragaloside i_qt 84687-47-8 137321123 CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2CC[C@]34CC35CC[C@@]6([C@H]([C@@H](C[C@]6(C5C[C@H](C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C 0 SMIT03037 MOL000435 itcm_i_11951 11952 isolactucerol 1059-14-9 115250 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C 0 SMIT03913 MOL001508 itcm_i_11952 11953 1-tri-chosanoyl-2-linoleoyl-3-palmitoyl-glucerin C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08647 MOL007162 itcm_i_11953 11954 p-cymen-8-ol 1197-01-9 14529 CHEMBL3186822 CC1=CC=C(C=C1)C(C)(C)O CC1=CC=C(C=C1)C(C)(C)O 1 SMIT04439 TCMID_I_36024 MOL002138 itcm_i_11954 11955 plantainoside d 147331-98-4 9986606 CHEMBL452413 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT09180 TCMID_I_17496 MOL007814 itcm_i_11955 11956 9alpha-hydroxyfraxinellone-9-o-beta-d-glucoside CC(=O)OCC24[C@H](OC(=O)c1ccccc1)[C@@H](O)C3[C@@H](C)C2(OC3(C)O)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]4OC(=O)/C=C\c5ccccc5 2 SMIT07918 TCMID_I_27959 MOL006272 itcm_i_11956 11957 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate 14158117 CHEMBL464612 C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT03804 MOL001367 itcm_i_11957 11959 Α-sophorose SMIT18487 TCMID_I_23984 itcm_i_11959 11960 3,4,5-trimethoxyphenyl 1-o-Β-d-apiofuranosyl(1?)-Β-d-glucopyranoside 87562-76-3 10552637 CHEMBL1923077 COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O 1 SMIT18035 TCMID_I_21907 itcm_i_11960 11961 4-[(z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol 118-34-3 5316860 CHEMBL250872 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO 1 SMIT02968 MOL000348 itcm_i_11961 11962 (+)-catechin-pentaacetate 16198-01-9 3363314 CHEMBL1336025 CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C 2 SMIT01094 TCMID_I_3316 MOL002230 itcm_i_11962 11963 guaiol 489-86-1 227829 CHEMBL226915 C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O CC1CCC(CC2=C1CCC2C)C(C)(C)O 0 SMIT02826 TCMID_I_9043 MOL000171 itcm_i_11963 11964 qt_carthamin-precursor C[C@@]4(O)/C(O)=C(C(=O)/C=C/c1ccc(O)cc1)\C(=O)\C([C@H](C(=O)O)/C3=C(O)/[C@](C)(O)/C(O)=C(C(=O)/C=C/c2ccc(O)cc2)\C3=O)=C4\O 2 SMIT04906 MOL002715 itcm_i_11964 11965 trans-4-(isopropyl)-1-methylcyclohex-2-en-1-ol 29803-81-4 122484 CC(C)[C@@H]1CC[C@@](C=C1)(C)O CC(C)C1CCC(C=C1)(C)O 0 SMIT10613 MOL009489 itcm_i_11965 11966 5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene Cc3cc2CCc1c(C)c(O)ccc1c2c([C@@H](C)O)c3O 2 cf_1982 TCMID_I_10100 itcm_i_11966 11967 epimedokoreanoside ii 44259071 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C 3 cf_5953 TCMID_I_6962 itcm_i_11967 11968 14-deoxy-12-methoxyandrographolide 10473975 C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2CC(C3=CCOC3=O)OC)(C)CO)O CC12CCC(C(C1CCC(=C)C2CC(C3=CCOC3=O)OC)(C)CO)O 0 SMIT09530 MOL008213 itcm_i_11968 11969 (z')-3,8-dihydro-6,6';7,3'Α-diligustilide 91259756 CCCCC1C2=C(C3[C@@H](CC2)C4CC[C@@]35C(=C4)C(=O)OC5=CCCC)C(=O)O1 0 SMIT15065 TCMID_I_5598 itcm_i_11969 11970 Β-sitosterol-3-(6-stear oyl)glucopyranoside SMIT17729 TCMID_I_19975 itcm_i_11970 11971 1,8-cineole,eucalyptol 470-82-6 2758 CHEMBL1231862 CC1(C2CCC(O1)(CC2)C)C CC1(C2CCC(O1)(CC2)C)C 0 cf_2078 itcm_i_11971 11972 26-o-β-d-glucopyranosyl-3β,26-dihydroxy-δ5-choleslen-16,22-dioxo-3-o-α-l-rhamnopyranosyl-(1->2)-β-d-glucopyranoside CC/C=C\3C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC[C@]3(C)[C@H]6CC[C@@]4(C)[C@@H](CC(=O)[C@@H]4[C@H](C)C(=O)CC[C@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C6 0 cf_709 itcm_i_11972 11973 8-heptadecanol 2541-75-5 102840 CCCCCCCCCC(CCCCCCC)O CCCCCCCCCC(CCCCCCC)O 0 SMIT05534 MOL003471|MOL010673 itcm_i_11973 11974 24-methylcholesta-5,24-dien-3Β-ol 193567 C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT16558 TCMID_I_14223 itcm_i_11974 11975 glaucoside,c_qt C[C@]35O/C=C\4CC[C@H]2C(C/C=C\1C[C@H](O)[C@H](O)CC12)C(=O)O[C@H](CO3)C45 0 SMIT08463 MOL006923 itcm_i_11975 11976 gluco-obtusifolin 120163-18-0 442761 CHEMBL517625 CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O 2 SMIT08091 MOL006481 itcm_i_11976 11977 (5r,6s)-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyr 11216673 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O 0 SMIT05285 MOL003159 itcm_i_11977 11978 (5s,6s,7s,8r)-2-(2-phenylethyl)-6,7,8-trihy-droxy-5,6,7,8-tetrahydro-5-[2-(2-phenylethyl)chromonyl-6-oxy]chromone (ah14) 14283399 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H](C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O 5 SMIT17181 TCMID_I_17106 itcm_i_11978 11979 a-terthienylmethanol 454740 CHEMBL90170 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO 3 SMIT01739 TCMID_I_23417 itcm_i_11979 11980 2-(4-hydroxyphenyl)ethyl hexacosanoate 481679 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O 1 SMIT05720 MOL003688 itcm_i_11980 11981 5ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone COc2cc(CC[C@@H](O)CC(=O)CCc1cc(OC)c(O)c(OC)c1)ccc2O 2 cf_2544 itcm_i_11981 11982 trans-sabinenehydrate 6431628 CC(C)[C@]12CC[C@@](C1C2)(C)O CC(C)C12CCC(C1C2)(C)O 0 SMIT12954 TCMID_I_27977 MOL012156 itcm_i_11982 11983 thalmineline 28328-00-9 [H][C@@]57Cc4cc(Oc1cc(OC)c(OC)cc1C[C@H]3c2cc(OC)c(OC)c(O)c2CCN3C)c(OC)cc4c6c(OC)c(OC)c(OC)c(CCN5C)c67 4 SMIT10050 TCMID_I_21249 MOL008828 itcm_i_11983 11984 (2s)-2-methylbutan-1-ol 1565-80-6 2723602 CC[C@H](C)CO CCC(C)CO 0 SMIT03303 MOL000777 itcm_i_11984 11985 2-hexenoic acid 13419-69-7 5282707 CHEMBL2252747 CCC/C=C/C(=O)O CCCC=CC(=O)O 0 SMIT05045 MOL002876 itcm_i_11985 11986 bornyl acetate 125-12-2 6448 CHEMBL1439452 CC(=O)OC1CC2CCC1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT02584 TCMID_I_23584 itcm_i_11986 11988 glepidotin b 87440-56-0 442411 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C 2 SMIT06678 TCMID_I_8548 MOL004829 itcm_i_11988 11989 (2-hydroxyphenyl)methyl benzoate 12731045 CHEMBL4469139 C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O 2 SMIT11908 MOL010945 itcm_i_11989 11990 isodihydroavandulyl aldehyde 35158-25-9 5362661 CC(C)C/C=C(/C=O)\C(C)C CC(C)CC=C(C=O)C(C)C 0 SMIT09291 MOL007949 itcm_i_11990 11991 4-acetyl-2-methoxy-5-methyltriacontane CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)C(C[C@@H](C)OC)C(C)=O 0 cf_5553 TCMID_I_464 itcm_i_11991 11992 [(3ar,4s,6e,9s,10z,11ar)-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (e)-2-methylbut-2-enoate 5320178 C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C 0 SMIT05334 MOL003220 itcm_i_11992 11993 quercetin-4'-o-Β-d-galactoside O=c3c(O)c(c2ccc(O[C@H]1OC(CO)C(O)C(O)C1O)c(O)c2)oc4cc(O)cc(O)c34 3 SMIT13356 MOL012615 itcm_i_11993 11994 glucodichotomine,b C=C2[C@H](OC)O[C@]3(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C+]2(=O)/C=C3/C 0 SMIT09091 TCMID_I_27843 MOL007711 itcm_i_11994 11995 7-fernene 13857703 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 SMIT04840 TCMID_I_7756 MOL002629 itcm_i_11995 11996 1-(2,3-dihydroxy-4-methoxyphenyl)ethanone 708-53-2 12820 CHEMBL3093262 CC(=O)C1=C(C(=C(C=C1)OC)O)O CC(=O)C1=C(C(=C(C=C1)OC)O)O 1 SMIT08821 MOL007373 itcm_i_11996 11997 2-(2-phenylethyl)-6-[[(5s,6r,7r,8s)-5,6,7-trihydroxy-4-keto-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromone 14283395 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O 5 SMIT13742 MOL013037 itcm_i_11997 11998 [(3r,5r,8r,9r,10r,13r,14r,17s)-17-[(2s,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate 35833-62-6 12019028 CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C)C CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(O5)C(C)(C)O)C)C 0 SMIT03567 MOL001092 itcm_i_11998 11999 kuwanon y 14334305 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C=CC5=C(C=C(C=C5)O)O)O 4 SMIT13443 TCMID_I_12388 MOL012709 itcm_i_11999 12000 notoginsenoside fe 88105-29-7 90657714 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(O7)CO)O)O)O)O)O)C 0 SMIT16938 TCMID_I_15815 MOL006727 itcm_i_12000 12001 isobruceine a 14908-00-0 3908088 CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT09400 MOL008069 itcm_i_12001 12002 dymel a 115-10-6 8254 CHEMBL119178 COC COC 0 SMIT13950 MOL013273 itcm_i_12002 12003 cimicifugoside 66176-93-0 441913 C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 cf_5034 TCMID_I_3652 MOL012054 itcm_i_12003 12004 sbb009008 2774-84-7 76015 C#CCCCCCCCCCO C#CCCCCCCCCCO 0 SMIT07860 MOL006203 itcm_i_12004 12005 2-cinnamoyl-glucose 129650403 C1=CC=C(C=C1)C=CC(=O)[C@](C=O)([C@H]([C@@H]([C@@H](CO)O)O)O)O C1=CC=C(C=C1)C=CC(=O)C(C=O)(C(C(C(CO)O)O)O)O 1 SMIT04518 TCMID_I_3706 MOL002232 itcm_i_12005 12006 myoscorpine 82535-76-0 6440700 C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O 0 SMIT16793 TCMID_I_15137 itcm_i_12006 12007 wilfornine f 11018275 CHEMBL524497 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C 2 SMIT05365 MOL003260 itcm_i_12007 12008 2-furan-carboxylate SMIT18631 TCMID_I_24497 itcm_i_12008 12009 Α-acetoxyisovalerylalkannin SMIT14127 TCMID_I_244 itcm_i_12009 12010 4-[(2r,3r,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol 10450045 C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 2 SMIT10400 MOL009240 itcm_i_12010 12011 kaempferol 3-o-Α-l-(2'',4''-di-e-feruloyl)-rhamnoside SMIT16148 TCMID_I_12037 itcm_i_12011 12012 ah21 O=c2cc(CCc1ccccc1)oc7c2[C@@H]6Oc5cc4c(=O)cc(CCc3ccccc3)oc4cc5O[C@H]6[C@@H](O)[C@@H]7O 5 SMIT14199 cf_1286 TCMID_I_772 itcm_i_12012 12013 76897_fluka 625-69-4 12262 CHEMBL1448046 CC(CC(C)O)O CC(CC(C)O)O 0 SMIT07338 MOL005609 itcm_i_12013 12014 lanost-8-en-3beta-ol 79-62-9 440560 CHEMBL4213010 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT10769 MOL009677 itcm_i_12014 12016 saikosaponin b4_qt 58558-09-1 137796480 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)CO)O)O)O)O 0 SMIT06568 MOL004700 itcm_i_12016 12017 indometacin 53-86-1 3715 itcm_i_12017 12018 adenine 73-24-5 190 CHEMBL226345 C1=NC2=NC=NC(=C2N1)N C1=NC2=NC=NC(=C2N1)N 2 cf_1248 TCMID_I_617 MOL001788 itcm_i_12018 12019 undecanol-6 23708-56-7 32045 CCCCCC(CCCCC)O CCCCCC(CCCCC)O 0 SMIT09586 MOL008276 itcm_i_12019 12020 gypenoside lx 105214-51-5 CC(C)(O)/C=C/CC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC6(C)C3C(O)CC5C4(C)CC(O)C(O)C(C)(C)C4CCC56C 0 SMIT10991 TCMID_I_9164 MOL009911 itcm_i_12020 12021 stigmasterol-3-(6-stearoyl)glucopyranoside SMIT17804 TCMID_I_20359 itcm_i_12021 12022 15-alpha-hydroxyneoline SMIT02170 TCMID_I_24522 itcm_i_12022 12023 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one 69097-99-0 3593 CHEMBL88169 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT06905 MOL005100 itcm_i_12023 12024 gamma-undecalactone 104-67-6 7714 CHEMBL195827 CCCCCCCC1CCC(=O)O1 CCCCCCCC1CCC(=O)O1 0 SMIT06500 TCMID_I_32172 MOL004610 itcm_i_12024 12025 cynapanoside b_qt CCCC=c1oc(=O)c2c1CC[C@H](C(=O)CCC)[C@H]2O 0 SMIT07353 MOL005627 itcm_i_12025 12026 3-(prop-2-enoyloxy)dodecane 543279 CCCCCCCCCC(CC)OC(=O)C=C CCCCCCCCCC(CC)OC(=O)C=C 0 SMIT09638 MOL008331 itcm_i_12026 12027 ethylpropionante SMIT18961 TCMID_I_25745 itcm_i_12027 12028 pranferol 14685-06-4 159751 CC(C)[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O CC(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O 3 SMIT13996 MOL013332 itcm_i_12028 12029 yadanzioside n 101560-01-4 6451089 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H](C(C([C@@H]4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1C=C(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09429 TCMID_I_22857 MOL008101 itcm_i_12029 12030 14-acetoxy-7beta-senecioyloxy-notonipetranone COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11094 MOL010015 itcm_i_12030 12031 2-nonenoicacid 14812-03-4 5312586 CCCCCC/C=C/C(=O)O CCCCCCC=CC(=O)O 0 SMIT16887 TCMID_I_15685 itcm_i_12031 12032 2,2,4,9,11,11-hexamethyldodecane 6304-50-3 238540 CC(CCCCC(C)CC(C)(C)C)CC(C)(C)C CC(CCCCC(C)CC(C)(C)C)CC(C)(C)C 0 SMIT10785 MOL009695 itcm_i_12032 12033 lobetyolinin 142451-48-7 5459227 C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT07716 TCMID_I_12937 MOL006036 itcm_i_12033 12034 n-hexanal 66-25-1 6184 CHEMBL280331 CCCCCC=O CCCCCC=O 0 SMIT19568 TCMID_I_24013 itcm_i_12034 12035 jioglutin d 14486934 CO[C@@H]1C[C@@H]2[C@H]([C@H](O1)OC)[C@@]3([C@H]([C@H]2O)O3)CO COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO 0 SMIT05738 TCMID_I_11873 MOL003708 itcm_i_12035 12036 (4s)-4-isopropylcyclohexene-1-carbaldehyde 21391-98-0 89488 CC(C)C1CCC(=CC1)C=O CC(C)C1CCC(=CC1)C=O 0 SMIT03661 MOL001210 itcm_i_12036 12037 quercetin-3-o-Α-arabinopyranosyl(1'''?'')-Β-glucopyranoside 101362013 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O 3 SMIT17395 TCMID_I_18312 itcm_i_12037 12038 acon1_002321 22149-35-5 9960512 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 SMIT12941 MOL012143 itcm_i_12038 12039 phthalic acid, isobutyl octyl ester 6423815 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 SMIT11928 MOL010966 itcm_i_12039 12040 (2as,2'r,4r,5'r,6as,6bs,8as,8bs,9s,11ar,12ar,12br)-4-(((2r,3r,4s,5s,6r)-5-(((2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-3-hydroxy-6-(h C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09840 MOL008572|MOL008573 itcm_i_12040 12041 7alpha-acetyldihydronomilin CC(=O)OCC25[C@@H](OC(=O)/C=C\c1ccccc1)[C@@H](OC(C)=O)C[C@](C)(O)C23[OH+]C4(C)C(C)O[C@@H]3C4[C@H](OC(C)=O)[C@H]5OC(=O)c6ccccc6 2 SMIT07904 TCMID_I_29204 MOL006255 itcm_i_12041 12042 junipene 475-20-7 1796220 CHEMBL519092 C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(C)C CC1(CCCC2(C3C1C(C2=C)CC3)C)C 0 SMIT04891 TCMID_I_32794 MOL002697 itcm_i_12042 12043 gibberellin a8 7044-72-6 5280607 C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)O)OC2=O)O)C(=O)O 0 SMIT07023 TCMID_I_8373 MOL005238 itcm_i_12043 12044 kumujan b 3464-66-2 597266 CHEMBL75499 COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 3 SMIT08388 MOL006833 itcm_i_12044 12045 (1s,4s,6r,7r)-4-(1-hydroxy-1-methylethyl)-1-methyl-7-(3-oxobutyl)-3-norcaranone 213746-16-8 154167 CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC(=O)[C@@H](C2)C(C)(C)O)C CC(=O)CCC1C2C1(CC(=O)C(C2)C(C)(C)O)C 0 SMIT06194 MOL004239 itcm_i_12045 12046 bicyclo[10.1.0]tridec-1-ene 54766-91-5 548879 C1CCCCC=C2CC2CCCC1 C1CCCCC=C2CC2CCCC1 0 SMIT11117 MOL010043 itcm_i_12046 12047 z-24-tritriaconten-2-one 5364607 CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)C 0 SMIT13843 MOL013151 itcm_i_12047 12048 sudan iii 85-86-9 62331 CHEMBL2001927 C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O 4 SMIT06458 MOL004561 itcm_i_12048 12049 vanilloloside 74950-96-2 44577222 CHEMBL468568 COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT04851 TCMID_I_22322 MOL002646 itcm_i_12049 12050 insularine 549-07-5 10348927 CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC 4 SMIT05861 TCMID_I_11085 MOL003848|MOL013368 itcm_i_12050 12051 latifoloside c 44566326 CHEMBL506924 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT08149 TCMID_I_12544 MOL006545 itcm_i_12051 12052 (3s,6s,9s,12s)-6-(1h-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone 10345235 CHEMBL386632 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C 2 SMIT10117 MOL008908 itcm_i_12052 12053 (2s,3r,4s,5s,6r)-2-[4-[(1r,3as,4r,6as)-4-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11168362 CHEMBL573336 COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 SMIT05383 MOL003285 itcm_i_12053 12054 aromadendrin-4'-methylether C1(=CC(=C2C(=C1)O[C@H]([C@@H](C2=O)O)C1=CC=C(C=C1)OC)O)O SMIT10000 MOL008776 itcm_i_12054 12056 Β-cadinol C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08645 MOL007160 itcm_i_12056 12057 19-glucosyl-deoxyandrographolide SMIT02070 TCMID_I_24280 itcm_i_12057 12058 r. cordifolia l. SMIT02102 TCMID_I_24348 itcm_i_12058 12059 sugeonol 12443126 C[C@@H]1CC[C@@H]2[C@@H](C3=C(C(=O)C[C@]13C2(C)C)C)O CC1CCC2C(C3=C(C(=O)CC13C2(C)C)C)O 0 SMIT06056 MOL004076 itcm_i_12059 12060 eryvariestyrene 14630590 CC(=CCC1=C(C=C(C(=C1)C/C=C/C2=CC=CC=C2)O)O)C CC(=CCC1=C(C=C(C(=C1)CC=CC2=CC=CC=C2)O)O)C 2 SMIT03052 MOL000452 itcm_i_12060 12061 methyl 2-[(1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate 11139489 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)OC CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)OC 0 SMIT08870 MOL007432 itcm_i_12061 12063 icariin 489-32-7 5318997 CHEMBL553204 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O 3 SMIT19571 TCMID_I_23160 MOL004425 itcm_i_12063 12064 isocarlinoside O=c4cc(c1ccc(O)c(O)c1)oc5c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c45 3 cf_6234 TCMID_I_11303 itcm_i_12064 12065 {5-[2'(r)-hydroxy-3'-methyl-3'-butenyl-oxy]furocoumarin} 33889-70-2 CC(=C)C(O)COc1c2C=CC(=O)Cc2cc3occc13 2 SMIT07501 MOL005792 itcm_i_12065 12066 pyrolin 135648-79-2 7253 CHEMBL450917 CC1=C(C=CC(=C1)O)O CC1=C(C=CC(=C1)O)O 1 SMIT03126 TCMID_I_18256 MOL000560 itcm_i_12066 12067 glechomafuran 38146-67-7 100215 CHEMBL1999338 CC1=COC2=C1CC3C(O3)(CCC4C(C2)(O4)C)C CC1=COC2=C1CC3C(O3)(CCC4C(C2)(O4)C)C 1 SMIT13998 MOL013334 itcm_i_12067 12068 2,5-dihydroxy-6,7-dimethoxyflavone COc3cc2OC(O)(c1ccccc1)CC(=O)c2c(O)c3OC 2 SMIT13758 MOL013058 itcm_i_12068 12069 d-biotin itcm_i_12069 12070 iycorine SMIT02185 TCMID_I_24568 itcm_i_12070 12071 cetene 629-73-2 12395 CHEMBL3182381 CCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCC=C 0 SMIT04893 TCMID_I_34780 MOL002699 itcm_i_12071 12072 (25s)-17α-hydroxy-5α-spirodecane-9-ene-3β-o-β-d-glucopyranosyl-(1->2)-[β-d-xylopyranosyl (1 -> 3)]-β-d-pyruvyranosyl (1->4)-β-d-galactopyranoside C[C@@H]1CCC%10(OC1)OC9CC8C/7CCC6C[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)C3O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)C4O)C(O)[C@H]5O)CC[C@]6(C)C7=C\C[C@]8(C)[C@]9(O)[C@H]%10C 0 cf_6756 itcm_i_12072 12073 mansumbinoic acid 102848-63-5 128211 CC(=C)[C@H]1CC[C@@]2([C@@H]([C@H]1CCC(=O)OC)CC[C@H]3[C@]2(CC=C3)C)C CC(=C)C1CCC2(C(C1CCC(=O)OC)CCC3C2(CC=C3)C)C 0 SMIT03495 MOL001013 itcm_i_12073 12074 dilospan s 108-73-6 359 CHEMBL473159 C1=C(C=C(C=C1O)O)O C1=C(C=C(C=C1O)O)O 1 SMIT03078 MOL000484 itcm_i_12074 12075 asatone 38451-63-7 431129 CHEMBL1987601 COC1=CC2(C(C3C(=CC2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C COC1=CC2(C(C3C(=CC2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C 0 SMIT05603 TCMID_I_1841 MOL003548 itcm_i_12075 12076 4-gingerol 77398-90-4 5317596 CHEMBL3883439 CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT04711 TCMID_I_31030 MOL002486 itcm_i_12076 12077 2,5-dihydrotoluene 4313-57-9 78006 CC1=CCC=CC1 CC1=CCC=CC1 0 SMIT06622 MOL004765 itcm_i_12077 12078 daucol 887-08-1 442363 CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C 0 cf_4314 TCMID_I_4678 itcm_i_12078 12079 linarin isovalerate CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]23C)C4C5 0 SMIT07425 TCMID_I_12849 MOL005701 itcm_i_12079 12080 cmp 63-37-6 6131 CHEMBL307679 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O 1 SMIT13665 MOL012950 itcm_i_12080 12081 (-)-angelicoidenol-2-beta-d-glucopyranoside C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11487 MOL010436 itcm_i_12081 12082 sanggenone h 86450-80-8 90681446 CHEMBL3288838 CC1(C=CC2=C(C=CC(=C2O1)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C CC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C 2 SMIT13486 MOL012755 itcm_i_12082 12083 (+) -pulegone 89-82-7 442495 CHEMBL2924219 C[C@@H]1CCC(=C(C)C)C(=O)C1 0 SMIT02297 TCMID_I_24805 itcm_i_12083 12084 23-hydroxy-3-oxo-olean-12-en-28-oic acid CC[C@]5(C)CC[C@]4(C(=O)O)CCC3(C)/C(=C\CC2[C@@]1(C)CCC(=O)[C@@](C)(CO)C1CC[C@]23C)C4C5 0 cf_7021 TCMID_I_27119 itcm_i_12084 12085 22,23-epoxy-3beta,14alpha,,20beta,24beta-tetrahydroxy-7-en-6-one C[C@@H](C)C(C)(O)[C@H]1O[C@@H]1[C@](C)(O)[C@H]4CC[C@@]5(O)/C3=C/C(=O)[C@@H]2C[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]45C 0 SMIT03321 TCMID_I_28139 MOL000800 itcm_i_12085 12086 1-ethynylcyclopentanol 17356-19-3 87074 C#CC1(CCCC1)O C#CC1(CCCC1)O 0 SMIT09902 MOL008659 itcm_i_12086 12087 guaiene 88-84-6 6949 CC1CCC(=C(C)C)CC2=C1CCC2C CC1CCC(=C(C)C)CC2=C1CCC2C 0 SMIT02825 TCMID_I_32714 MOL000170 itcm_i_12087 12088 a-bourbonene 530816 CC1=CCC2C1C3C2(CCC3C(C)C)C CC1=CCC2C1C3C2(CCC3C(C)C)C 0 SMIT09498 MOL008179 itcm_i_12088 12089 2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl][1,4]benzoquinone CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11941 TCMID_I_26153 MOL010982 itcm_i_12089 12090 pinoresinol diglucoside 63902-38-5 174003 CHEMBL450911 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O 2 SMIT12354 TCMID_I_40730 MOL011468 itcm_i_12090 12091 vitexifolin a 90657688 C[C@]12CCCC([C@@H]1CCC(=C)[C@H]2CC[C@](C)(C=C)O)(C)C CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C 0 SMIT12765 TCMID_I_22559 MOL011934 itcm_i_12091 12092 isodidehydrotuberostemonine CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10528 MOL009391 itcm_i_12092 12093 fischeriana b_qt 124681-12-5 CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11234 MOL010164 itcm_i_12093 12094 japonicine c 96624-40-7 354448 CHEMBL4292649 CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C=C2O)OCC=C(C)C)C(=O)C3=CC=CC=C3)O)O 2 SMIT09225 MOL007868 itcm_i_12094 12095 aristolochicacid 2236 CHEMBL93353 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O 3 SMIT14378 TCMID_I_1713 itcm_i_12095 12096 glycoside k CC(C)(C)CC[C@@H]1O[C@@H]1C(C)(C)C 0 SMIT07381 TCMID_I_23433 MOL005655 itcm_i_12096 12097 coyne (chrysin) itcm_i_12097 12098 dichotomoside b 11490410 CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=CC(=C3)CCC(=O)O)OC)O CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=CC(=C3)CCC(=O)O)OC)O 2 SMIT15038 TCMID_I_5427 itcm_i_12098 12099 bruceine d 21499-66-1 441788 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O 0 SMIT09401 TCMID_I_2667 MOL008070 itcm_i_12099 12101 corydine 476-69-7 10153 CHEMBL489524 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC 2 SMIT06159 TCMID_I_4106 MOL004197 itcm_i_12101 12102 secologanic acid_qt C=C[C@H]1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC=O 0 SMIT05156 MOL003012 itcm_i_12102 12104 schottenol 521-03-9 441837 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT08324 TCMID_I_19498 MOL006756 itcm_i_12104 12105 uncarinicacid a 10604258 CHEMBL4086058 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)(C)C)O 1 SMIT18123 TCMID_I_22192 itcm_i_12105 12106 (1r)-1-(4-methylphenyl)ethanol 5788-09-0 10817 CC1=CC=C(C=C1)C(C)O CC1=CC=C(C=C1)C(C)O 1 SMIT05590 MOL003532 itcm_i_12106 12107 lysophosphatidylcholine itcm_i_12107 12108 albaspidin ibib SMIT14220 TCMID_I_852 itcm_i_12108 12109 (2as,2'r,4r,6as,6bs,8ar,8bs,9s,11ar,12ar,12br)-4-ethoxy-2a,8a,9-trimethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-8(2h)-one COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09841 MOL008574 itcm_i_12109 12110 testosterone palmitate 991-20-8 164765 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT07781 MOL006111 itcm_i_12110 12111 12-oxomogroside ie1 C1[C@@H](C(C2=CC[C@@H]3[C@]([C@@]2(C1)C)(C(=O)C[C@]1([C@]3(CC[C@@H]1[C@@H](CC[C@H](C(C)(C)O)O)C)C)C)C)(C)C)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO SMIT11149 MOL010078 itcm_i_12111 12112 vulgarsaponin CC6(C)CC[C@]5(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]2CC[C@]34C)[C@@H]5C6 0 SMIT18204 cf_5532 TCMID_I_22605 itcm_i_12112 12113 hentriacontane-8,10-diol CCCCCCCC(N)C[C@H](O)CC 0 SMIT04885 MOL002688 itcm_i_12113 12114 baogongteng a 74239-84-2 156282 CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]1N2)O CC(=O)OC1CC2C(CCC1N2)O 0 SMIT02867 MOL000220 itcm_i_12114 12115 muscanone 5319966 CCC(C)CCCCCC(C)CCCCCCC(C)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O CCC(C)CCCCCC(C)CCCCCCC(C)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2 SMIT03518 TCMID_I_15116 MOL001039 itcm_i_12115 12116 2,4-dimethylfuran 3710-43-8 19462 CC1=CC(=CO1)C CC1=CC(=CO1)C 1 SMIT05974 MOL003981 itcm_i_12116 12117 (6s,7r)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11-dione 10470747 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H]([C@@]4(C)O)O 2 SMIT08580 MOL007070 itcm_i_12117 12118 beta-daucosterol 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02762 MOL000084 itcm_i_12118 12119 4',5,7-trihydroxy-6-methyl-8-methoxy-homoisoflavanone 46886730 CHEMBL1094921 CC1=C(C2=C(C(=C1O)OC)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O 2 SMIT11448 MOL010395 itcm_i_12119 12120 (e)-1,7-diphenyl-3-hydroxy-1-hepten-5-one C/C(C=O)=C/CC[C@]3(C)[C@@H]1C[C@H]2[C@@H](C1)[C@]23C 0 SMIT06209 MOL004260 itcm_i_12120 12121 (5r,6r,7r,8s)-2-(2-phenylethyl)-5,6,7-tri-hydroxy-5,6,7,8-tetrahydro-8-[2-(2-phenyl-ethyl)chromonyl-6-oxy]chromone (ah13) 14283395 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O 5 SMIT19425 TCMID_I_31788 itcm_i_12121 12122 neopellitorine b 11118018 CCCCC/C=C/C=C/C(=O)N1CCCCC1 CCCCCC=CC=CC(=O)N1CCCCC1 0 SMIT16832 TCMID_I_15437 itcm_i_12122 12123 n1,n5-(z)-n10-(e)-tri-p-coumaroylspermidine 50942902 C1=CC(=CC=C1/C=C\C(=O)NCCCCN(CCCNC(=O)/C=C\C2=CC=C(C=C2)O)C(=O)/C=C\C3=CC=C(C=C3)O)O 3 SMIT04953 MOL002765 itcm_i_12123 12124 rhmotoxin,rtx SMIT02586 TCMID_I_23929 itcm_i_12124 12125 spongioside b 52931348 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC(=O)[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7C([C@H]([C@@H](C(O7)COC(=O)C)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CC(=O)C7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)C)O)OC8C(C(C(C(O8)COC(=O)C)O)O)O)C)C)CO)O)O)O 0 cf_4221 TCMID_I_20213 itcm_i_12125 12126 6-hydroxymusizin,8-o-beta-d-glucoside CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT08075 TCMID_I_29276 MOL006463 itcm_i_12126 12127 saucernelignan-7 C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09320 MOL007981 itcm_i_12127 12128 1,3-dihydroxy-2-hydroxymthylanthraquinone-3-o-xylosyl(1?)-glucoside CCCCOC(=O)[C@@]2(OC(=O)/C=C/c1ccc(O)c(O)c1)C[C@@H](O)[C@H](O)[C@H](O)C2 1 SMIT07801 MOL006140 itcm_i_12128 12129 pelargonidin-3-rhamnosyl glucoside SMIT18790 TCMID_I_25172 itcm_i_12129 12130 senecioylplenolin 9997745 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C=C(C)C CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C=C(C)C 0 SMIT12595 MOL011726 itcm_i_12130 12131 cornin_qt 548-37-8 73467 CHEMBL1080178 C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT07290 MOL005545 itcm_i_12131 12132 erythro-guaiacylglycerol 38916-91-5 51382654 COC1=C(C=CC(=C1)[C@H]([C@H](CO)O)O)O COC1=C(C=CC(=C1)C(C(CO)O)O)O 1 SMIT15683 TCMID_I_9021 itcm_i_12132 12133 5-[(2s,3s,4r,5r)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-tetrahydrofuranyl]-1,3-benzodioxole 114422-19-4 10450921 CHEMBL471177 C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 2 SMIT12934 MOL012136 itcm_i_12133 12134 (?-saucerneol methyl ether 10030510 CHEMBL3105545 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)OC)OC)O)OC)C 3 SMIT17605 TCMID_I_19388 itcm_i_12134 12135 eupaformosanin 64439-43-6 5281453 C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C 0 SMIT03162 TCMID_I_7558 MOL000604 itcm_i_12135 12136 2-coumarinate 614-60-8 5280841 C1=CC=C(C(=C1)/C=C\C(=O)O)O C1=CC=C(C(=C1)C=CC(=O)O)O 1 SMIT11588 MOL010559 itcm_i_12136 12137 hex 92112-69-1 8058 CHEMBL15939 CCCCCC CCCCCC 0 SMIT06757 MOL004918 itcm_i_12137 12138 guajavarin 22255-13-6 5481224 CHEMBL464507 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT03245 MOL000702 itcm_i_12138 12139 lespedin 482-38-2 5486199 CHEMBL251766 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 SMIT06361 MOL004437 itcm_i_12139 12140 6-methyl-1-thio-2,4-cyciohexadiene C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09660 MOL008353 itcm_i_12140 12141 7beta-(4-methylsenecioyloxy)oplopa-3(14)e,8(10)-dien-2-one CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11083 MOL010004 itcm_i_12141 12142 sulfoorientalol c CC(C)/C2=C/[C@H]1[C@@H](CC[C@@]1(C)O)/C(=C/S(=O)(=O)O)CC2 0 SMIT03362 TCMID_I_20458 MOL000846 itcm_i_12142 12143 n-tricosanoicacid 17085 CHEMBL1173462 CCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT17976 TCMID_I_21579 itcm_i_12143 12144 paeonin,a_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT08543 MOL007027 itcm_i_12144 12145 (1r,2r,4s)-4-isopropenyl-1-methylcyclohexane-1,2-diol 11217495 CC(=C)[C@H]1CC[C@@]([C@@H](C1)O)(C)O CC(=C)C1CCC(C(C1)O)(C)O 0 SMIT12679 MOL011831 itcm_i_12145 12146 methylenecyclopentane 1528-30-9 73714 C=C1CCCC1 C=C1CCCC1 0 SMIT07450 MOL005731 itcm_i_12146 12147 chebulic acid 23725-05-5 71308174 CHEMBL4129076 C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@H](CC(=O)O)C(=O)O C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O 1 SMIT08385 MOL006826 itcm_i_12147 12148 phytolaccatoxin SMIT01822 TCMID_I_23600 itcm_i_12148 12149 (6s)-6-[(1r,4r,5r)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one C/C(=C/CC/C(C)=C\CC[C@H]2[C@](C)(O)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C)CC/C=C(C)/C(=O)O 0 SMIT06277 MOL004340 itcm_i_12149 12151 scutianine c 45268911 CHEMBL560565 CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C 2 SMIT13655 TCMID_I_19576 MOL012939 itcm_i_12151 12152 homocyclocitral, beta- 472-66-2 61124 CHEMBL3184950 CC1=C(C(CCC1)(C)C)CC=O CC1=C(C(CCC1)(C)C)CC=O 0 SMIT05559 MOL003500 itcm_i_12152 12153 (s)-coclaurine 486-39-5 160487 CHEMBL446211 COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O 2 SMIT03925 MOL001522 itcm_i_12153 12154 24-methyl enecyclo artanone 1449-08-7 14635659 CHEMBL376835 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C 0 SMIT09296 MOL007955 itcm_i_12154 12155 eugenin 480-34-2 10189 CHEMBL446974 CC1=CC(=O)C2=C(C=C(C=C2O1)OC)O CC1=CC(=O)C2=C(C=C(C=C2O1)OC)O 2 SMIT13895 TCMID_I_7518 MOL013210 itcm_i_12155 12156 chrysophanol,triglucoside [H][C@@]3([C@@H](C)CC/C=C(C)/C)CC[C@]4(C)C2CC[C@]1([H])C(C)(C)[C@@H](O)CC[C@]1(C)C2CC[C@@]34C 0 SMIT08086 TCMID_I_29329 MOL006476 itcm_i_12156 12157 1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-ol 1968719 169017 CHEMBL446533 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1 COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1 1 SMIT03053 MOL000453 itcm_i_12157 12158 isoprincepin 571166-70-6 C[C@]45CO[C@H](c3ccc2O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)Oc2c3)[C@@]4(C)CO[C@@H]5c6ccc(O)c(O)c6 3 SMIT10668 TCMID_I_11609 MOL009551 itcm_i_12158 12159 medicagol 1983-72-8 5319322 CHEMBL99941 C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O 4 SMIT03091 TCMID_I_13629 MOL000503 itcm_i_12159 12160 3-o-beta-d-glucopyranosyl2alpha,3beta,12beta,20(s)-3hydroxy-dammarane24-ene20-o-beta-d-glucopyranoside C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10945 MOL009863 itcm_i_12160 12161 meruspermine 30358 CHEMBL175775 C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C 2 SMIT01940 TCMID_I_23914 itcm_i_12161 12162 pac 103-82-2 999 CHEMBL1044 C1=CC=C(C=C1)CC(=O)O C1=CC=C(C=C1)CC(=O)O 1 SMIT06517 MOL004629 itcm_i_12162 12163 11-hydroxy-sec-o-beta-d-glucosylhamaudol_qt O[C@H]1C(C)(C)OC(C=C(OC(CO)=CC2=O)C2=C3O)=C3C1 2 SMIT12599 MOL011730 itcm_i_12163 12164 schizonodiol 5321182 CC1CC(=O)C(=C[C@H]1O)C(C)(C)O 0 SMIT12701 cf_3419 TCMID_I_19493 MOL011854 itcm_i_12164 12165 25(r)spirost-5-en-3beta-ol-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylylpyranylosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranose_qt CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11442 MOL010389 itcm_i_12165 12166 benzoylgomisin p 82042-38-4 163338 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 3 SMIT10161 TCMID_I_2241 MOL008962 itcm_i_12166 12167 threo-guaiacylglycerol 27391-16-8 11063784 COC1=C(C=CC(=C1)[C@H]([C@@H](CO)O)O)O COC1=C(C=CC(=C1)C(C(CO)O)O)O 1 SMIT15684 TCMID_I_9027 itcm_i_12167 12168 sanguiin h-6 16130897 CHEMBL508647 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@@H]([C@H]9[C@H]7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT07566 MOL005871 itcm_i_12168 12169 sinodielides a C/C2=C/C/C3=C(C)/CCC1C(C)C(=O)OC1[C@@H]23 0 SMIT13782 MOL013084 itcm_i_12169 12170 imperatorin 482-44-0 10212 CHEMBL453805 CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C 3 SMIT02652 TCMID_I_24523 itcm_i_12170 12171 methyl betulinate 131279 73493 CHEMBL295602 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC 0 SMIT11805 TCMID_I_23954 MOL010820 itcm_i_12171 12172 d-mandelonitride-beta-d-glucosido-6-beta-d-glucoside SMIT01865 TCMID_I_23709 itcm_i_12172 12173 galgravin 528-63-2 101749 CHEMBL418309 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT02937 TCMID_I_27823 MOL000313 itcm_i_12173 12174 (2s,4s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 808769-54-2 5257562 CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C 0 SMIT05321 MOL003204 itcm_i_12174 12175 d-alanine itcm_i_12175 12176 norkhelloside CC5[C@@H](OCC4O[C@@H](OCc3cc(=O)c2c(O)c1ccoc1cc2o3)C(O)C(O)C4O)OCC5(O)CO 3 SMIT12854 MOL012040 itcm_i_12176 12177 cubosic 7699-41-4 14768 CHEMBL2068408 O[Si](=O)O O[Si](=O)O 0 SMIT13894 MOL013209 itcm_i_12177 12178 vitamin d 67-97-0 5280795 CHEMBL1042 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C 0 cf_6276 TCMID_I_23131 itcm_i_12178 12179 (2s,3r,4s,5s,6r)-2-((2-hydroxy-4-(2-hydroxyethyl)phenoxy)methyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol C[C@H]6C5/C3=C/CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@]24C[C@@]34CCC5(C(=O)O)CCC6(C)C 0 SMIT12260 MOL011341 itcm_i_12179 12180 3-methoxy-10(15)-dihydrofurano dien-6-one C=C2CC[C@H](OC)[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT03623 MOL001155 itcm_i_12180 12181 aristoloside 84014-70-0 128576 COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT11792 TCMID_I_1725 MOL010802 itcm_i_12181 12182 benzylidenemalonaldehyde 82700-43-4 583063 C1=CC=C(C=C1)C=C(C=O)C=O C1=CC=C(C=C1)C=C(C=O)C=O 1 SMIT13608 MOL012882 itcm_i_12182 12183 polygalacin d2 70698218 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O 0 SMIT07747 TCMID_I_17616 MOL006068 itcm_i_12183 12184 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol-acetate 12087456 CC1=CC[C@](CC1)(C(C)C)OC(=O)C 0 SMIT16675 TCMID_I_14593 itcm_i_12184 12185 2-methyl-1,4-dihydroxyanthraquinone 2589-39-1 99300 CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT07821 MOL006161 itcm_i_12185 12186 26-deoxyactein_qt 264624-38-6 10974362 C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12833 MOL012016 itcm_i_12186 12187 7-hydroxy-2,5-dimethyl-chromone 38412-47-4 5316891 CHEMBL509319 CC1=CC(=CC2=C1C(=O)C=C(O2)C)O CC1=CC(=CC2=C1C(=O)C=C(O2)C)O 2 SMIT13957 MOL013282 itcm_i_12187 12188 3-oxo-19Α-hydroxyurs-12-en-28-oic acid 12314450 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT00874 TCMID_I_16347 MOL005861 itcm_i_12188 12189 thalictricoside 649758-25-8 45359754 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O 1 SMIT12298 MOL011379 itcm_i_12189 12190 (5s,6r,7r,8s)-2-(2-phenylethyl)-5,6,7-trihydroxy-5,6,7,8-tetrahydro-8-[2-(2-phenylethyl)-7-methoxychromonyl-6-oxy]chromone (ah12) 14283393 COC1=C(C=C2C(=C1)OC(=CC2=O)CCC3=CC=CC=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O 5 SMIT19428 TCMID_I_31791 itcm_i_12190 12191 a atlantone 26294-59-7 12299867 CC1=CC[C@@H](CC1)/C(=C\C(=O)C=C(C)C)/C CC1=CCC(CC1)C(=CC(=O)C=C(C)C)C 0 SMIT06268 MOL004331 itcm_i_12191 12192 Β-santalene SMIT17576 TCMID_I_19288 itcm_i_12192 12193 mannose-b 7322-31-8 439680 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O 0 SMIT16432 TCMID_I_13501 itcm_i_12193 12194 dictamnoside k 10411473 C[C@@]1(CC[C@@H]([C@@]2(C1[C@@H]([C@@H](CC2)C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O CC1(CCC(C2(C1C(C(CC2)C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O 0 cf_594 TCMID_I_5451 itcm_i_12194 12195 majoroside f2_qt 114019-97-5 C=C(C)C(O)CCC(C)(O)[C@H]1CCC4(C)C1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2CCC34C 0 SMIT13388 MOL012649 itcm_i_12195 12196 (2s,3s,4s,5r,6r)-6-[[(3s,4s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 51330-27-9 122097 CHEMBL511016 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT13991 MOL013327 itcm_i_12196 12197 shiraiachrome c 123940-54-5 1023768 CHEMBL2029624 CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C 5 SMIT11398 TCMID_I_19821 MOL010342 itcm_i_12197 12198 532-16-1 23838-17-7 1781413 CHEMBL156127 CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/C)C CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C 2 SMIT13800 MOL013103 itcm_i_12198 12199 esculentoside l 130364-33-9 131198 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 SMIT05841 MOL003825 itcm_i_12199 12200 mukurozioside i O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC/C(=C\CC/C(=C/CC/C(=C/O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)CO)/C)/C)/C)O)O)O)C SMIT18871 TCMID_I_25468 MOL013172 itcm_i_12200 12201 swerchirin 521-65-3 5281660 COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT09297 TCMID_I_20486 MOL007956 itcm_i_12201 12202 arecatannin a2 16142155 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 8 SMIT14367 TCMID_I_1656 itcm_i_12202 12203 yadanzioside j_qt 99132-96-4 COC(=O)C46OCC35C(CC2C(C)C(=O)/C(OC1OC(CO)C(O)C(O)C1O)=C\C2(C)C3C(O)C4O)OC(=O)C(OC(=O)CC(C)(C)O)C56 0 SMIT09422 MOL008094 itcm_i_12203 12205 anemoside a 129724-84-1 11721847 CHEMBL443387 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O 0 SMIT04316 MOL001989 itcm_i_12205 12206 3Β,11Α,16Β-trihydroxycycloartane-24-one-3-o-[Β-d-glucopyranosyl(1?)-Β-d-glucopyra-nosyl(1?)-Β-d-glucopyranosyl]-16-o-Α-l-arabinopyranoside 126624913 CC(=CC1CC1)NC2=NC(=NC(=N2)C3=NC(=CC=C3)Cl)/N=C(\C)/C4CC4 2 SMIT18006 TCMID_I_21681 itcm_i_12206 12207 verticine 23496-41-5 131900 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O 0 SMIT06367 TCMID_I_26251 MOL004445 itcm_i_12207 12208 anticancer glycerol ester pmv70p691-119 5497165 CHEMBL4126969 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC 0 SMIT14324 TCMID_I_1424 itcm_i_12208 12209 3-o[Β-d-glucopyranosyl(1?)-Β-d-glucuronopyranosyl]soyasapogenol b 82793-03-1 158254 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT09200 MOL007841 itcm_i_12209 12210 zedoarolide a 15489108 CHEMBL2386519 CC1=C2C[C@@H]3[C@@](CC[C@@]34[C@](O4)([C@@H]([C@@]2(OC1=O)O)O)C)(C)O CC1=C2CC3C(CCC34C(O4)(C(C2(OC1=O)O)O)C)(C)O 0 SMIT06253 TCMID_I_22965 MOL004311 itcm_i_12210 12211 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoylingenol CCCCCCCCCCCC(=O)O[C@@]34C[C@@H](C)[C@]12/C=C(C)\[C@H](OC(=O)[C@@H](C)C(C)C)[C@@]1(O)[C@H](O)/C(CO)=C\[C@H](C2=O)[C@@H]3C4(C)C 0 cf_2503 TCMID_I_29079 itcm_i_12211 12212 bidentatoside,i_qt CC8(C)CCC7(C(=O)O)CCCC16CC15CCC4[C@@](C)(C)C(O[C@@H]2OC(C(=O)O)C(O)C3OC(O)(C(=O)O)C(OCC(=O)O)O[C@@H]23)CCC4(C)C5C/C=C6/[C@@H]7C8 0 SMIT13252 MOL012503 itcm_i_12212 12213 cis-mulberroside a 102841-42-9 6443484 CHEMBL455619 C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT13423 TCMID_I_38341 MOL012687 itcm_i_12213 12214 beta-humulene 5318102 C/C/1=C\CC(/C=C/CC(=C)CCC1)(C)C CC1=CCC(C=CCC(=C)CCC1)(C)C 0 SMIT02717 TCMID_I_31122 MOL000029 itcm_i_12214 12215 oleanolic acid-3-o-β-d-glucopyranosyl(1->2)-α-l-arabinopyranosyl-28-o-β-d-glucopyranosyl(1->6)-β-d-glucopyranoside CC9(C)CC[C@]8(C(=O)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]7(C)/C(=C\C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]5CC[C@]67C)[C@H]8C9 0 cf_4729 itcm_i_12215 12216 m-anisaldehyde 591-31-1 11569 CHEMBL22585 COC1=CC=CC(=C1)C=O COC1=CC=CC(=C1)C=O 1 SMIT13902 MOL013217 itcm_i_12216 12217 glb 7296-64-2 439353 CHEMBL300520 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT06549 MOL004668 itcm_i_12217 12218 rheinoside d O=C(O)c5cc(O)c4C(=O)c2c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cccc2[C@@H]([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4c5 2 cf_1630 TCMID_I_18750 itcm_i_12218 12219 forsythoside a TCMID_I_7923 itcm_i_12219 12220 dl-praeruptorin a 73069-25-7 38347601 CHEMBL3577347 C/C=C(/C)\C(=O)O[C@@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 SMIT13777 TCMID_I_23039 MOL013079 itcm_i_12220 12221 pedatisectine a 103823-31-0 Nc1ncnc2c1ncn2Cc3ccc(O)cn3 3 SMIT00255 TCMID_I_16747 MOL006951 itcm_i_12221 12222 isolinoleic acid 544-71-8 5282796 CHEMBL4529739 CCCCCC/C=C/C=C/CCCCCCCC(=O)O CCCCCCC=CC=CCCCCCCCC(=O)O 0 SMIT10013 MOL008790 itcm_i_12222 12223 cis-hexahydro-o-xylene 112134 16628 C[C@@H]1CCCC[C@@H]1C CC1CCCCC1C 0 SMIT07017 MOL005232 itcm_i_12223 12224 (3s,4s,5r,10s,13r,14r,17r)-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,10,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]3/C(=C/O)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H]3O 2 SMIT07964 MOL006321 itcm_i_12224 12225 ethyl caffeate 102-37-4 5317238 CHEMBL17347 CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT05063 TCMID_I_7423 MOL002902 itcm_i_12225 12226 2,6,10,14-tetramethylpentadecane 1921-70-6 15979 CC(C)CCCC(C)CCCC(C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT00330 TCMID_I_23800 MOL005528 itcm_i_12226 12227 raddeanin e 155969-82-7 101663493 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(O[C@H]3OC)O)O)O)C CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C 0 SMIT03119 TCMID_I_18505 MOL000549 itcm_i_12227 12228 4-[(e)-4-(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one 155239-87-5 10237057 COC1=CC(=C/C=C/C=C2C=C(C(=O)C(=C2)OC)OC)C=C(C1=O)OC 0 SMIT04889 MOL002694 itcm_i_12228 12229 shinjulactone b 80648-28-8 21148461 CHEMBL1723340 C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C(=C(C1=O)O)[C@@](C3)(C)[C@@H]4C(=CC(=O)O4)C)CO CC1C2CC(=O)OC3C2(C(=C(C1=O)O)C(C3)(C)C4C(=CC(=O)O4)C)CO 0 SMIT07925 MOL006279 itcm_i_12229 12230 3Β,6Β,19Α-trihydroxyurs-12-en-29-oic acid CC5CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(O)C(C)(C)[C@H]1C(O)CC23C)C4C5(C)O 0 SMIT13316 MOL012572 itcm_i_12230 12231 n-isobutyleicosa-2(e),4(e),8(z)-trienamide CCCCCCCCCCC/C=C/CC/C=C/C=C/C(=O)NCC(C)C 0 SMIT03980 MOL001588 itcm_i_12231 12232 ganodermicacid s 5317518 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C 0 SMIT15497 TCMID_I_8190 itcm_i_12232 12233 kaempferol-3-o-beta-d-glucoside 480-10-4 5282102 CHEMBL233930 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT08705 TCMID_I_27466 MOL007228 itcm_i_12233 12234 cyclo-(gly-asp-leu-thr-val-tyr-phe) 101340101 CCC(C)[C@@H](C(=N[C@@H](C(C)CC)C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](CC3=CN=CN3)N=C([C@H](C)N=C([C@H](CC4=CC=CC=C4)N=C([C@H](CC5=CC=C(C=C5)O)N=C([C@H](C(C)C)N=C([C@H](CC6=CNC7=CC=CC=C76)N=C([C@@H]8CC(=NCC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N[C@H](C(=O)N9CCC[C@H]9C(=N8)O)C)O)[C@@H](C)O)O)O)CC1=CN=CN1)O)CC1=CNC2=CC=CC=C21)O)CC(=N)O)O)O)O)O)O)O)O)O)O)O)O 10 SMIT14850 TCMID_I_4492 itcm_i_12234 12235 butyl crotonate 7299-91-4 5366039 CHEMBL3273386 CCCCOC(=O)/C=C/C CCCCOC(=O)C=CC 0 SMIT11187 MOL010116 itcm_i_12235 12236 andrographin f 5318512 COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=C(C(=C(C=C4)O)OC)OC)OC 3 SMIT09545 TCMID_I_30596 MOL008229 itcm_i_12236 12237 bromhexine hydrochloride 611-75-6 5702220 itcm_i_12237 12238 isosakuranetin-7-rutinoside 14259-47-3 16760075 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O 2 SMIT14076 TCMID_I_11689 MOL013428 itcm_i_12238 12239 celallocinnine O=C(/C=C\c1ccccc1)N3CCCCNC(c2ccccc2)CC(=O)NCCC3 2 SMIT05325 TCMID_I_3360 MOL003209 itcm_i_12239 12240 kaempferol-3-o-(2',6'-digalloyl)-Β-d-glucoside O=C2OCC7O[C@H](Oc5c(c1ccc(O)cc1)oc4cc(O)c(Oc3cc2cc(O)c3O)c(O)c4c5=O)C(OC(=O)c6cc(O)c(O)c(O)c6)C(O)C7O 5 SMIT13526 MOL012795 itcm_i_12240 12241 bufalin TCMID_I_2716 itcm_i_12241 12243 mahuannin i C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10350 MOL009186 itcm_i_12243 12244 hemerocallone 5318001 COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 3 SMIT14003 TCMID_I_9339 MOL013343 itcm_i_12244 12245 scutellarin TCMID_I_19572 MOL002931 itcm_i_12245 12246 22410-74-8 22410-74-8 5365825 CC(=CCC/C=C(\C)/CO)C CC(=CCCC=C(C)CO)C 0 SMIT07524 MOL005820 itcm_i_12246 12247 methyl 5-methylhexanoate 2177-83-5 519894 CC(C)CCCC(=O)OC CC(C)CCCC(=O)OC 0 SMIT11765 MOL010769 itcm_i_12247 12248 dammar-20(22)-ene-3Β,12Β,26-triol CC[C@]12CC[C@H](/C(C)=C/CC[C@H](C)CO)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT08318 MOL006750 itcm_i_12248 12250 elsholtziaketone 488-05-1 521240 CC1=C(OC=C1)C(=O)CC(C)C CC1=C(OC=C1)C(=O)CC(C)C 1 SMIT07877 TCMID_I_37067 MOL006227 itcm_i_12250 12251 heneicosanoicacid 2363-71-5 16898 CHEMBL1172909 CCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT15713 TCMID_I_9359 itcm_i_12251 12252 methyl (1s,4as,7as)-7-methylene-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate C/C3=C\C[C@@]1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT05742 MOL003712 itcm_i_12252 12253 mimengoside,e_qt CC6(C)CCC5(CO)[C@@H](O)C[C@@]14C[C@@]1/3CC[C@H]2[C@](C)(CC[C@@H](O)[C@]2(C)CO)C3=C\C=C4\C5C6 0 SMIT08263 MOL006691 itcm_i_12253 12254 4a-methyl-1-methylethenyl-7-(1-methylethenylethyl)decahydronaphthalene CC(CC[C@@H]1C[C@@H]2[C@H](C(C)=C)CCC[C@@]2(C)CC1)=C 0 SMIT13173 MOL012420 itcm_i_12254 12255 ether 60-29-7 3283 CHEMBL16264 CCOCC CCOCC 0 SMIT10666 MOL009549 itcm_i_12255 12256 4b,5,6,7,8,8a,9,10-octahydro-4b,8-dimethyl-2-isopropylphenanthrene 5323-56-8 220273 CC1CCCC2(C1CCC3=C2C=CC(=C3)C(C)C)C CC1CCCC2(C1CCC3=C2C=CC(=C3)C(C)C)C 1 SMIT13712 MOL013005 itcm_i_12256 12257 6Β-hydroxy-3-oxo-olean-12-en-28-oic acid CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(=O)C(C)(C)[C@H]1C(O)CC23C)C4C5 0 SMIT12973 MOL012179 itcm_i_12257 12258 1,2,3-trimethylcyclopentene 473-91-6 136316 CC1CCC(=C1C)C CC1CCC(=C1C)C 0 SMIT05936 MOL003936 itcm_i_12258 12259 yixinoside a CC(C)(O)CCC[C@](C)(O)[C@H]4[C@@H](O)CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C 0 SMIT06315 TCMID_I_22897 MOL004387 itcm_i_12259 12261 cembrene 1898-13-1 5377896 C/C/1=C/CC/C(=C\C/C=C(\C=C/C(CC1)C(C)C)/C)/C CC1=CCCC(=CCC=C(C=CC(CC1)C(C)C)C)C 0 SMIT03470 TCMID_I_3385 MOL000984 itcm_i_12261 12262 2-methoxybenzyl-2,3,6-trimethoxybenzoate 5319409 COC1=C(C(=C(C=C1)OC)OC)C(=O)OCC2=CC=CC=C2OC 2 SMIT12956 TCMID_I_13850 MOL012158 itcm_i_12262 12263 inositol c 892 CHEMBL278373 C1(C(C(C(C(C1O)O)O)O)O)O 0 SMIT15950 TCMID_I_11082 itcm_i_12263 12264 dihydrobaicalin_qt 14135323 CHEMBL402227 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=CC=C3 2 SMIT05072 MOL002913 itcm_i_12264 12265 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6753-98-6 5281520 CHEMBL251280 C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C CC1=CCC(C=CCC(=CCC1)C)(C)C 0 SMIT09765 MOL008479 itcm_i_12265 12266 homosenkyunolide i CCCCC=c1oc(=O)c2c1CC[C@@H](O)[C@@H]2O 0 SMIT15780 cf_1923 TCMID_I_9618 itcm_i_12266 12267 20(r)-ginsenoside rg2 80952-72-3 75412551 CHEMBL3357159 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT07068 MOL005286 itcm_i_12267 12268 cis-lanceol 10067-28-4 6536796 CC1=CCC(CC1)C(=C)CC/C=C(\C)/CO CC1=CCC(CC1)C(=C)CCC=C(C)CO 0 SMIT03662 MOL001211|MOL010045 itcm_i_12268 12269 theobromine 83-67-0 5429 CHEMBL1114 CN1C=NC2=C1C(=O)NC(=O)N2C CN1C=NC2=C1C(=O)NC(=O)N2C 2 SMIT08131 TCMID_I_21294 MOL006527 itcm_i_12269 12270 1Β,2Β,3Α,5Α,7Β,8Β,11-heptaacetoxy-dihydro-agarofuran 11296590 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 SMIT15716 TCMID_I_9366 itcm_i_12270 12271 dehydrodiisoeugenol 51020-86-1 5281836 CHEMBL463526 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC 2 SMIT02898 TCMID_I_27182 MOL000258 itcm_i_12271 12272 2-methylhept-2-ene 627-97-4 12330 CCCCC=C(C)C CCCCC=C(C)C 0 SMIT04706 MOL002481 itcm_i_12272 12273 (4ar,7r)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 473-08-5 6452086 CHEMBL1939885 CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C CC1=C2CC(CCC2(CCC1=O)C)C(=C)C 0 SMIT06015 MOL004030 itcm_i_12273 12274 shanzhiside methyl ester 64421-28-9 13892722 CHEMBL1081414 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT11520 TCMID_I_19781 MOL010471 itcm_i_12274 12275 sulcatone 110-93-0 9862 CHEMBL46340 CC(=CCCC(=O)C)C CC(=CCCC(=O)C)C 0 SMIT04718 MOL002496 itcm_i_12275 12277 platycogenic acid b 26121-80-2 69570716 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O)O)C CC1(CC2C3=CCC4C(C3(CC(C2(CC1O)C(=O)O)O)C)(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C 0 SMIT07732 TCMID_I_25042 MOL006053 itcm_i_12277 12278 bis(2-ethyl-hexyl)-phthalate SMIT14488 TCMID_I_2449 itcm_i_12278 12279 6-fluoroindole-7-dehydrocholesterol CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10743 MOL009644 itcm_i_12279 12280 paeonolide 72520-92-4 442923 CHEMBL1080061 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O 1 SMIT05877 TCMID_I_16522 MOL003867 itcm_i_12280 12281 genistein 8-c-glucoside 66026-80-0 5281757 CHEMBL1945734 C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT05670 TCMID_I_8282 MOL003630 itcm_i_12281 12282 12,13-di-acetoxyl-1,4,6,11-eudesmanetetol C1C[C@@]([C@]2([C@]([C@@H]1O)(CC[C@H]([C@@H]2O)[C@](O)(COC(=O)C)OC(=O)C)C)C)(C)O SMIT00931 TCMID_I_30883 MOL002460 itcm_i_12282 12283 8-methylandrograpanin C/C3=C(CC/C1=C/COC1=O)/[C@]2(C)CCC[C@@](C)(CO)[C@H]2CC3 0 SMIT16535 cf_1522 TCMID_I_14130 itcm_i_12283 12284 wushanicariin_qt 115516-53-5 3082728 CC(=CCC1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=CC2=O)C4=CC(=C(C(=C4)O)OC)O)C CC(=CCC1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=CC2=O)C4=CC(=C(C(=C4)O)OC)O)C 3 SMIT06307 MOL004379 itcm_i_12284 12285 trifolin 23627-87-4 5282149 CHEMBL453290 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT06303 TCMID_I_21618 MOL004375 itcm_i_12285 12286 glyurallin a 199331-36-7 15818598 CC(=CCC1=C(C2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4)O)OC)C CC(=CCC1=C(C2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4)O)OC)C 3 SMIT15659 TCMID_I_8853 itcm_i_12286 12287 3,7-dihydroxy-6-methoxy-dihydroflavonol COc3cc2C(=O)C(O)(O)[C@H](c1ccccc1)Oc2cc3O 2 SMIT03060 MOL000461 itcm_i_12287 12288 pimpinellin 131-12-4 4825 CHEMBL1491809 COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC 3 SMIT06637 TCMID_I_17361 MOL004781 itcm_i_12288 12289 kosamol,q CC[C@H](C)[C@H](C/C=C(C)\C)CCc2c(O)cc(O)c3C(=O)CC(c1ccc(O)cc1O)Oc23 2 SMIT08197 TCMID_I_30297 MOL006605 itcm_i_12289 12290 methyl-1-propenyl thiosulfinate 5319763 C/C=C/S(=O)SC 0 cf_1732 TCMID_I_14682 itcm_i_12290 12291 2-(3,4-dihydroxybutyn-1)-5-(propyn-1)thiophene CC#C/C1=C/C/C=C(C#C[C@H](O)CO)\S1 0 SMIT13550 MOL012822 itcm_i_12291 12292 mucic acid 1,4-lactone 2-0-gallate Cc1cc(O)c(O)c(O)c1C(=O)O[C@H]2C(=O)OC([C@H](O)C(=O)O)[C@@H]2O 1 SMIT08356 MOL006793 itcm_i_12292 12293 cis-widdrol alpha-epoxide C1CC([C@]23[C@@](C1)(CC[C@@](C[C@H]2O3)(O)C)C)(C)C SMIT01100 TCMID_I_32225 MOL005396 itcm_i_12293 12294 8-[(2s)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-1-methyl-carbostyril 2520-38-9 2837663 CHEMBL1450334 CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O 2 SMIT05859 MOL003846 itcm_i_12294 12295 3-o-cis-coumaroyl maslinic acid 101001054 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C 1 SMIT19149 TCMID_I_30825 itcm_i_12295 12296 yamogenin 512-06-1 441900 CHEMBL400807 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 0 SMIT05891 TCMID_I_22862 MOL003885 itcm_i_12296 12297 wln: zvr 55-21-0 2331 CHEMBL267373 C1=CC=C(C=C1)C(=O)N C1=CC=C(C=C1)C(=O)N 1 SMIT11116 MOL010042 itcm_i_12297 12298 aucubin_qt 479-98-1 91458 CHEMBL514882 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT04995 MOL002814|MOL009023 itcm_i_12298 12299 kaur-16-ene 520687 CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C 0 SMIT12499 MOL011628 itcm_i_12299 12300 mulberrofuran g 87085-00-5 196583 CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 5 SMIT13460 TCMID_I_15036 MOL012726 itcm_i_12300 12301 linaly-Β-d-glucopyranoside C=CC2/C/1=C/COC(=O)C1=C\O[C@H]2O[C@@H]7OC(CO[C@@H]6OC(CO[C@@H]5OC(CO[C@@H]4OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O 0 SMIT07868 MOL006213 itcm_i_12301 12302 nimbolidin d 101690767 C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]([C@@H]([C@H]3[C@H]2[C@@]1(CO3)C)OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)/C(=C/C)/C CC=C(C)C(=O)OC1CC(C2(C(C(C(C3C2C1(CO3)C)OC(=O)C(=CC)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C(=CC)C 1 SMIT04361 TCMID_I_15599 MOL002048 itcm_i_12302 12303 3-o-benzoyl-13-o-dodecanoateingenol 6481425 CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C5=CC=CC=C5)C)C 1 SMIT14446 TCMID_I_2238 itcm_i_12303 12304 cynanoside,e [C@H]1([C@H](CC2=CC[C@H]3[C@H]([C@@]2(C1)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C)O[C@@H]1O[C@@H]([C@@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)OC)[C@H](O2)C)OC)[C@@H](C1)OC)C)O SMIT08428 TCMID_I_27777 MOL006888 itcm_i_12304 12305 11-dodecenyl trifluoroacetate 543399 C=CCCCCCCCCCCOC(=O)C(F)(F)F 0 SMIT12521 MOL011650 itcm_i_12305 12306 deoxyvasicinone 530-53-0 68261 CHEMBL456881 C1CC2=NC3=CC=CC=C3C(=O)N2C1 C1CC2=NC3=CC=CC=C3C(=O)N2C1 2 SMIT02801 TCMID_I_5218 MOL000135 itcm_i_12306 12307 3-methylthiophene-2-carbonitrile 55406-13-8 521617 CC1=C(SC=C1)C#N CC1=C(SC=C1)C#N 1 SMIT10794 MOL009704 itcm_i_12307 12308 isoincensole,oxide 35731-88-5 C/C3=C\C[C@@]1(C(C)C)CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](O)CC3 0 SMIT03726 TCMID_I_29654 MOL001279 itcm_i_12308 12310 fraxidin methyl ether 6035-49-0 3083928 CHEMBL253551 COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC 2 SMIT06504 MOL004614 itcm_i_12310 12311 terflavin a 16175788 CHEMBL504094 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O 8 cf_2725 TCMID_I_20958 itcm_i_12311 12312 skimmianin 83-95-4 6760 CHEMBL21396 COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC 3 SMIT04863 MOL002663 itcm_i_12312 12313 bletilol c 147235-18-5 102121478 CC(=O)OC1C(COC2=C1C=C3C(=C2)CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC CC(=O)OC1C(COC2=C1C=C3C(=C2)CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC 3 cf_424 TCMID_I_2517 itcm_i_12313 12314 3Β,6Α,12Β,20s,25-pentahydroxyl-dammar-23-ene-6-o-Β-d-glucopyranoside-20-o-Β-d-glu-copyranosyl-3-o-Β-d-xylopyranosyl(1?)-d-glucopyranoside SMIT17133 TCMID_I_16837 itcm_i_12314 12315 hancinone c 111843-10-8 6443896 C/C(=C\C1=CC(=C(C(=C1)OC)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC CC(=CC1=CC(=C(C(=C1)OC)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC 1 SMIT07189 TCMID_I_9210 MOL005430 itcm_i_12315 12316 Δ-selinene 28624-23-9 520383 CC1=C2C=C(CCC2(CCC1)C)C(C)C CC1=C2C=C(CCC2(CCC1)C)C(C)C 0 SMIT07935 MOL006292 itcm_i_12316 12317 cyclodocosalactone 22715389 C1CCCCCCCCCCC(=O)OCCCCCCCCCC1 0 SMIT14846 TCMID_I_4487 itcm_i_12317 12318 emodin-1-o-Β-d-glucopyranoside 124708031 CC1=CC2=C(C(=C1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O 2 SMIT15238 TCMID_I_6777 itcm_i_12318 12319 2-[(1r)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate 80-26-2 111037 CHEMBL3183581 CC1=CCC(CC1)C(C)(C)OC(=O)C CC1=CCC(CC1)C(C)(C)OC(=O)C 0 SMIT10188 MOL008990 itcm_i_12319 12320 4-hydroxy-2,6-dimethyl-6-(3,7-dimethyl-2,6-octadienyl)-8-(3-methyl-2-butenyl)-2h-1-benzopyran-5,7(3h,6h)-dione 5318203 CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)C/C=C(\C)/CCC=C(C)C)O)CC=C(C)C CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)CC=C(C)CCC=C(C)C)O)CC=C(C)C 0 SMIT19249 TCMID_I_31184 itcm_i_12320 12321 3-methyloctane 2216-33-3 16664 CCCCCC(C)CC CCCCCC(C)CC 0 SMIT07545 MOL005845 itcm_i_12321 12322 myf 520-31-0 5281701 CHEMBL247484 C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT10445 MOL009292 itcm_i_12322 12323 neointermedeol 5945-72-2 11877394 CC(=C)[C@@H]1CC[C@]2(CCC[C@]([C@@H]2C1)(C)O)C CC(=C)C1CCC2(CCCC(C2C1)(C)O)C 0 SMIT16827 TCMID_I_15403 itcm_i_12323 12324 c09704 1119-38-6 5281525 CHEMBL1923157 CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 SMIT03730 MOL001283 itcm_i_12324 12325 meliartenin 76315965 CHEMBL2270671 CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3[C@@H](C(=O)[C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C)O)O CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(C(=O)C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C)O)O 1 SMIT07913 TCMID_I_28534 MOL006265 itcm_i_12325 12326 decamethylenediol 112-47-0 37153 C(CCCCCO)CCCCO C(CCCCCO)CCCCO 0 SMIT04738 MOL002519 itcm_i_12326 12327 7-dehydrostigmasterol 481-19-6 12303924 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT02473 TCMID_I_25941 itcm_i_12327 12328 fangfengalpyrimidine O=C1CC3CCCN1/C2=N/C(=O)C(C[C@H](O)C(O)CO)[C@@H]23 0 SMIT12606 MOL011741 itcm_i_12328 12329 zhebeininoside C[C@@H]1CC[C@@H]7N(C1)C[C@H]6[C@@H]5C[C@H]4[C@@H](C[C@H](O)[C@H]3C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]34C)[C@@H]5CC[C@@H]6[C@]7(C)O 0 SMIT18277 cf_6107 TCMID_I_22978 itcm_i_12329 12330 aristolactam-n-Β-d-glucopyanoside COOc1cccc3c1cc5c4c(cc2OCOc2c34)c(=O)n5C6OC(CO)C(O)C(O)C6O 3 SMIT13145 MOL012388 itcm_i_12330 12331 ambrettolide 123-69-3 5365703 CHEMBL3727440 C1CCCCOC(=O)CCCCC/C=C\CCC1 C1CCCCOC(=O)CCCCCC=CCCC1 0 SMIT12898 TCMID_I_1027 MOL012093 itcm_i_12331 12332 methyl-2,4,6-trimethyl-decanoate CCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC 0 SMIT16740 cf_2141 TCMID_I_14784 itcm_i_12332 12333 crocin i 42553-65-1 5281233 CHEMBL446785 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O 0 SMIT03838 MOL001405 itcm_i_12333 12334 curculigine a 110945-82-9 183146 CC1=C(C(=CC(=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC)Cl CC1=C(C(=CC(=C1Cl)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC)Cl 1 SMIT18458 TCMID_I_23892 MOL004139 itcm_i_12334 12335 rhodomollein xiii 11464082 CHEMBL4167951 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O 0 SMIT17471 TCMID_I_18795 itcm_i_12335 12336 methyl formyl 534-15-6 10795 CHEMBL3183607 CC(OC)OC CC(OC)OC 0 SMIT06396 MOL004476 itcm_i_12336 12337 senkyunolide c 91652-78-7 642374 CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1 CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1 1 SMIT17665 TCMID_I_19718 itcm_i_12337 12338 14-deoxy-11 9975052 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O 0 SMIT01932 TCMID_I_23893 itcm_i_12338 12339 tetrapanoside b_qt CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09363 MOL008025 itcm_i_12339 12340 rugosicacid c 101606460 CC(C)[C@H]1CC[C@]2([C@]1([C@H](C=C([C@H](C2)O)C(=O)O)O)O)C 0 SMIT17511 TCMID_I_19037 itcm_i_12340 12341 thiamine 1130 CHEMBL1547 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO 2 SMIT07755 TCMID_I_32058 MOL006077 itcm_i_12341 12342 (1r)-1-phenylpropan-1-ol 1565-74-8 640199 CC[C@H](C1=CC=CC=C1)O CCC(C1=CC=CC=C1)O 1 SMIT10182 MOL008984 itcm_i_12342 12343 arb 7296-56-2 439764 C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O C1C(C(C(C(O1)O)O)O)O 0 SMIT11263 MOL010200 itcm_i_12343 12344 gastrin TCMID_I_24275 itcm_i_12344 12345 androstane-3,11,17-triol C[C@]12CCC(CC1CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CCC4O)C)O)O CC12CCC(CC1CCC3C2C(CC4(C3CCC4O)C)O)O 0 SMIT04306 MOL001976 itcm_i_12345 12346 aseanostatin p1 2724-57-4 520298 CC(C)CCCCCCCCCCC(=O)O CC(C)CCCCCCCCCCC(=O)O 0 SMIT11882 MOL010918 itcm_i_12346 12347 propanetriol-α-l-arabinofuranosyl (1->4)-β-d-glucopyranoside OC[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O 0 cf_2835 itcm_i_12347 12348 5,8-dimethylbellidifolin 49599-09-9 5378285 COC1=C2C(=C(C=C1)OC)OC3=CC(=CC(=C3C2=O)O)OC COC1=C2C(=C(C=C1)OC)OC3=CC(=CC(=C3C2=O)O)OC 3 SMIT09311 MOL007970 itcm_i_12348 12349 mercurous chloride itcm_i_12349 12350 (6r)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one 532-65-0 160512 CHEMBL1668333 CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 SMIT03435 MOL000944 itcm_i_12350 12351 (22 e,20s,24s)-stigmasta-7,22-dien-3-one SMIT17791 TCMID_I_20333 itcm_i_12351 12352 davallioside a 44257070 C1CC(=O)NC1C2=C(C=C(C3=C2O[C@@H]([C@@H](C3)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O C1CC(=O)NC1C2=C(C=C(C3=C2OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O 2 SMIT10259 MOL009077 itcm_i_12352 12353 cimicifugoside h-1 163046-73-9 15241163 C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C 0 SMIT12869 MOL012056 itcm_i_12353 12354 benzoylgomisin h 66056-23-3 14992069 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC 3 SMIT10159 TCMID_I_2240 MOL008960 itcm_i_12354 12355 [(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate 162283-70-7 153984 CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT09095 MOL007715 itcm_i_12355 12356 curculigosaponin d 101618897 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)O 0 SMIT06113 MOL004147 itcm_i_12356 12357 inulin 24763 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O SMIT07713 TCMID_I_23243 MOL006032 itcm_i_12357 12358 macrostemonoside g 101923511 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)OC1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(C(CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_5651 TCMID_I_13325 itcm_i_12358 12359 cnidimine 15591-75-0 5317013 CHEMBL1302068 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C 2 SMIT01792 TCMID_I_23536 itcm_i_12359 12360 daidzin TCMID_I_4605 MOL009720 itcm_i_12360 12361 kaikasaponiniii 115330-90-0 188384 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT05692 MOL003653 itcm_i_12361 12362 4-methyl-nonane 17301-94-9 28455 CCCCCC(C)CCC CCCCCC(C)CCC 0 SMIT10907 MOL009824 itcm_i_12362 12363 acutumidine 18145-26-1 442840 CHEMBL237548 COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl 0 SMIT13630 TCMID_I_602 MOL012907 itcm_i_12363 12364 spermidine TCMID_I_20130 itcm_i_12364 12365 notoginsenoside r6_qt CC[C@@]12CCC(C(C)(O)CC/C=C(C)/C)C1C(O)CC3C2CC(O)[C@H]4C(C)(C)C(O)CCC34C 0 SMIT13581 MOL012855 itcm_i_12365 12366 acetate c-8 112-14-1 8164 CHEMBL2228456 CCCCCCCCOC(=O)C CCCCCCCCOC(=O)C 0 SMIT02795 MOL000129 itcm_i_12366 12367 31-norlanost-9(11)-enol O[C@H]1[C@@H]([C@@H]2[C@@](C3=CC[C@]4([C@]([C@H]3CC2)(CC[C@@H]4[C@H](CCCC(C)C)C)C)C)(CC1)C)C SMIT10733 MOL009633 itcm_i_12367 12368 3-o-[β-d-glucuronopyranosyl-(1->2)-o-β-d-glucuronopyranosyl]-24-hydroxyglabrolide COC(=O)[C@H]8O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(=O)O)O[C@H]1O[C@H]7CC[C@@]2(C)[C@@H](CC[C@]6(C)[C@@H]2C(=O)/C=C\5[C@@H]4C[C@]3(C)CC(OC3=O)[C@]4(C)CC[C@]56C)[C@@]7(C)CO)[C@H](O)[C@@H](O)[C@@H]8O 0 cf_2349 itcm_i_12368 12369 dihydroaplotaxene 56134-03-3 5352709 CCCCC/C=C\C/C=C\CCCCCC=C CCCCCC=CCC=CCCCCCC=C 0 SMIT04967 TCMID_I_33265 MOL002782 itcm_i_12369 12370 methyl tri-o-methylgallate 1916-07-0 15956 CHEMBL1651039 COC1=CC(=CC(=C1OC)OC)C(=O)OC COC1=CC(=CC(=C1OC)OC)C(=O)OC 1 SMIT10293 TCMID_I_27472 MOL009118 itcm_i_12370 12371 nerohdyl acetate C/C(C)=C/CC/C(C)=C/CC[C@](OC(C)=O)(C=C)C 0 SMIT13949 MOL013272 itcm_i_12371 12372 (1r,3r)-1-methyl-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid 40678-46-4 148385 CHEMBL1811964 C[C@H]1C2=C(C[C@H](N1)C(=O)O)C3=CC=CC=C3N2 CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 2 SMIT09009 MOL007606 itcm_i_12372 12373 heteroclitin a 140369-75-1 101620876 CCC(C)C(=O)O[C@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C 2 SMIT10365 TCMID_I_9459 MOL009201 itcm_i_12373 12374 spirosupinanonediol 94511-18-9 101320300 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4(C3=O)[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C CC(C)C1CCC2C1(CCC3(C2(CCC4(C3=O)C(CC5C4(CCC(C5(C)C)O)C)O)C)C)C 0 SMIT02049 TCMID_I_24209 itcm_i_12374 12375 (z)-ethyl cinnamate 4610-69-9 5284656 CCOC(=O)/C=C\C1=CC=CC=C1 CCOC(=O)C=CC1=CC=CC=C1 1 SMIT11920 MOL010957 itcm_i_12375 12376 hypnon 98-86-2 7410 CHEMBL274467 CC(=O)C1=CC=CC=C1 CC(=O)C1=CC=CC=C1 1 SMIT03970 MOL001578 itcm_i_12376 12377 1,6-dimethyl-4-isopropyl-1,2,3,4,4a,7-hexahydronaphthalene 16728-99-7 519298 CC1CCC(C2C1=CCC(=C2)C)C(C)C CC1CCC(C2C1=CCC(=C2)C)C(C)C 0 SMIT04753 MOL002534 itcm_i_12377 12378 2-heptenol 33467-76-4 5318017 CHEMBL2228464 CCCC/C=C/CO CCCCC=CCO 0 SMIT06539 MOL004654 itcm_i_12378 12379 stearonitrile 638-65-3 12532 CHEMBL1871991 CCCCCCCCCCCCCCCCCC#N CCCCCCCCCCCCCCCCCC#N 0 SMIT10823 MOL009736 itcm_i_12379 12380 3-o-alpha-l-arabinopyranosyl-3 beta,23-dihydroxy-lup-20(29)-en-28-oic acid [C@H]1([C@H]([C@@H](OC[C@@H]1O)O[C@@H]1[C@@]([C@@H]2[C@](CC1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@@](CC2)(CC[C@H]1C(=C)C)C(=O)O)C)C)C)(C)CO)O)O SMIT01113 TCMID_I_30625 MOL001958 itcm_i_12380 12381 maiyenic acid 10237-70-4 444266 CHEMBL539648 C(=C\C(=O)O)\C(=O)O 0 SMIT02014 TCMID_I_24121 itcm_i_12381 12382 licocoumarone 118524-14-4 503731 CHEMBL611368 CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C 3 SMIT06728 TCMID_I_12765 MOL004882 itcm_i_12382 12383 pterosin s 56227-00-0 44201981 CHEMBL1864404 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O 1 SMIT07993 TCMID_I_18140 MOL006352 itcm_i_12383 12384 cholesteryl palmitate 601-34-3 246520 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C 0 SMIT10195 MOL008999 itcm_i_12384 12385 agnusid_qt 11027-63-7 442416 CHEMBL483223 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O 1 SMIT08733 MOL007265 itcm_i_12385 12386 alpha-spinastero1glucoside SMIT02183 TCMID_I_24563 itcm_i_12386 12388 dimethyl platyconate a O=C2C[C@@H](c1ccccc1)Oc3cc(O)c(O)c(O)c23 2 SMIT07710 MOL006029 itcm_i_12388 12389 20(s)-ginsenoside-rh1_qt 80952-72-3 75412551 CHEMBL3357159 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT07065 MOL005282 itcm_i_12389 12390 abk 21293-29-8 5280896 CHEMBL288040 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C 0 SMIT07191 MOL005432 itcm_i_12390 12391 dhelwangin 23800-56-8 54695756 CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O 1 SMIT07593 MOL005900 itcm_i_12391 12392 3,9-di-o-methylnissolin 73353-82-9 15689655 COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)OC)OC COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC 2 SMIT02985 MOL000371 itcm_i_12392 12393 24-epi-7,8-didehydrocimigenol 10368076 C[C@@H]1C[C@@H]2[C@@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C(C7CC=C6[C@@]4([C@H]3O)C)(C)C)C)O2)C(C)(C)O 0 SMIT00317 TCMID_I_25064 MOL011998 itcm_i_12393 12394 4,6,7-trimethoxy-5-methyl-2h-chromen-2-one 62615-63-8 54025699 CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC 2 SMIT07310 MOL005569 itcm_i_12394 12395 dimelicacid 385 CHEMBL1235351 C(CCC(=O)O)CCC(=O)O 0 SMIT15145 TCMID_I_6193 itcm_i_12395 12397 Β-bisabolene 102145514 CCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C 0 SMIT00446 TCMID_I_2412 MOL001171 itcm_i_12397 12398 (14s)-14-methylpalmitic acid 5918-29-6 22207 CCC(C)CCCCCCCCCCCCC(=O)O CCC(C)CCCCCCCCCCCCC(=O)O 0 SMIT03173 MOL000617 itcm_i_12398 12399 triterpenoid glycoside 3 C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11939 TCMID_I_26121 MOL010980 itcm_i_12399 12401 vincosamide 23141-27-7 10163855 CHEMBL4447303 C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 2 cf_2633 TCMID_I_22480 itcm_i_12401 12402 Α-cyclocostunolide 101316793 CC1=CCC[C@]2([C@H]1[C@@H]3[C@H](CC2)C(=C)C(=O)O3)C 0 SMIT14844 TCMID_I_4484 itcm_i_12402 12403 sanguiinh2 23651867 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)O)O)O)O 6 SMIT17557 TCMID_I_19259 itcm_i_12403 12404 convallarin SMIT02075 TCMID_I_24287 itcm_i_12404 12405 ethoxyclusin 44575400 CHEMBL480295 CCOC1=CC(=CC2=C1OCO2)C[C@H]3COC([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O CCOC1=CC(=CC2=C1OCO2)CC3COC(C3CC4=CC(=C(C(=C4)OC)OC)OC)O 2 cf_936 TCMID_I_7399 itcm_i_12405 12406 sapindoside e_qt 32619-52-6 CC%14OC(OCC%13OC(OC%11COC(OC%10C(O)C(C)OC(OC1C(O)C(O)COC1OC(=O)C29CCC(C)(C)CC2C8CCC7C6(C)CCC(OC3OCC(O)C(O)C3OC5OC(C)C(O)C(OC4OCC(O)C(O)C4O)C5O)C(C)(CO)C6CCC7(C)C8(C)CC9)C%10O)C(O)C%11O)C(OC%12OC(CO)C(O)C(O)C%12O)C(O)C%13O)C(O)C(O)C%14O 0 SMIT11417 MOL010361 itcm_i_12406 12407 inositol-b 87-89-8 892 CHEMBL278373 C1(C(C(C(C(C1O)O)O)O)O)O C1(C(C(C(C(C1O)O)O)O)O)O 0 SMIT04064 TCMID_I_31315 MOL001690 itcm_i_12407 12408 2-butene, 2-phenyl-, (z)- 767-99-7 5358306 C/C=C(/C)\C1=CC=CC=C1 CC=C(C)C1=CC=CC=C1 1 SMIT11772 MOL010776 itcm_i_12408 12409 hederasaponin b 36284-77-2 21626480 CHEMBL506880 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O 0 SMIT03290 TCMID_I_27141 MOL000760 itcm_i_12409 12410 ganoderic acid epsilon 15427810 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12122 TCMID_I_27715 MOL011191 itcm_i_12410 12411 3,4,6-trimethoxyphenanthrene-2,7-diol 39499-89-3 356766 CHEMBL3910669 COC1=C(C=C2C=CC3=CC(=C(C(=C3C2=C1)OC)OC)O)O COC1=C(C=C2C=CC3=CC(=C(C(=C3C2=C1)OC)OC)O)O 3 SMIT06352 MOL004428 itcm_i_12411 12412 2,5-dimethyl-1,5-hexadiene-3,4-diol 1031361 263169 CC(=C)C(C(C(=C)C)O)O CC(=C)C(C(C(=C)C)O)O 0 SMIT05975 MOL003982 itcm_i_12412 12413 erythrodiol 545-48-2 101761 CHEMBL400074 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C 0 SMIT07767 TCMID_I_7337 MOL006091 itcm_i_12413 12414 iso-preleoheterin C[C@@H]2C(=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]1(C)[C@@]24CC[C@]3(/C=C\OC3)O4 0 SMIT03849 TCMID_I_28739 MOL001422 itcm_i_12414 12415 2,3-dihydro-1h-quinolin-4-one 4295-36-7 117158 CHEMBL4584531 C1CNC2=CC=CC=C2C1=O C1CNC2=CC=CC=C2C1=O 1 SMIT11602 MOL010575 itcm_i_12415 12416 (24s)-lanost-9(11)-ene-3,beta,24,25-triol CC(CC[C@H](O)C(C)(C)O)[C@H]3CCC4(C)[C@@H]/2CC[C@H]1C(C)(C)C(O)CCC1(C)C2=C\CC34C 0 SMIT12659 TCMID_I_28654 MOL011807 itcm_i_12416 12417 gypenoside lvi 105214-48-0 [H][C@@]7(O[C@H]6[C@H](O)C[C@@]1(C)[C@@]([H])(CC[C@]4(C)[C@]1([H])C[C@@H](O)[C@]5([H])[C@@](C)(C(C)(CC/C=C(C)\C)O[C@@H]3O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]45C)C6(C)C)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT10987 TCMID_I_9160 MOL009907 itcm_i_12417 12418 volon 124-94-7 31307 CHEMBL1451 C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O 0 SMIT08404 MOL006859 itcm_i_12418 12419 astragalosidei 84680-75-1 51346122 CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O CC(=O)OC1C(COC(C1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O 0 SMIT03010 MOL000401 itcm_i_12419 12420 manghaslin 55696-57-6 11498684 CHEMBL4103957 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 SMIT06986 TCMID_I_13472 MOL005192 itcm_i_12420 12421 usnic acid 125-46-2 5646 CHEMBL1375951 CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O 1 SMIT09743 TCMID_I_23253 MOL008453 itcm_i_12421 12422 isofouquierone peroxide 101109523 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@](C)(C/C=C/C(C)(C)OO)O CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C(C)(CC=CC(C)(C)OO)O)C)C)C 0 SMIT16030 TCMID_I_11424 itcm_i_12422 12423 3b-(p-hydroxy-trans-cinnamoyloxy)-2a-hydroxy-oleanolic acid 35482-91-8 14335962 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C 1 SMIT06979 MOL005183 itcm_i_12423 12424 dextrin 9004-53-9 62698 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O 0 SMIT11120 MOL010047 itcm_i_12424 12425 triterpenoid glycoside 3_qt CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11940 MOL010981 itcm_i_12425 12427 7-stigmasterol SMIT02319 TCMID_I_24855 itcm_i_12427 12428 xanthone der. 6732-85-0 5281663 CHEMBL365234 C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O 3 SMIT09239 MOL007882 itcm_i_12428 12429 (2s,3r,4s,5s,6r)-2-[4-[(2s,3r,4s)-4-hydroxy-3-(hydroxymethyl)-4-[[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21633108 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT10207 MOL009013 itcm_i_12429 12430 gleditsioside q CC7C/29C[C@@H](O)C1CCC(C)(C)C[C@H]1C2=C\C[C@H]8[C@@]6(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C6CCC789.C=C[C@](C)(O)CCCC(CO)C(=O)OCC4O[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC2OC[C@@H](O[O+]1C[C@H](O)[C@@H](O)[C@H](O)C1)[C@H](O)[C@H]2O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]4O 0 SMIT13871 TCMID_I_8543 MOL013184 itcm_i_12430 12431 uvaol 545-46-0 92802 CHEMBL399873 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO 0 SMIT08644 TCMID_I_22272 MOL007159|MOL012619 itcm_i_12431 12432 (1r,3r,5r)-6,6-dimethyl-2-methylene-3-norpinanol 5947-36-4 102667 CHEMBL3109299 CC1(C2CC1C(=C)C(C2)O)C CC1(C2CC1C(=C)C(C2)O)C 0 SMIT12333 MOL011432 itcm_i_12432 12433 filicene 2472-29-9 12309888 CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)C)C CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC5(C4CCC5C(C)C)C)C)C)C)C 0 SMIT04838 TCMID_I_7795 MOL002627 itcm_i_12433 12434 ilekudinoside f_qt CC(C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@H]2O[C@@H]12 0 SMIT08112 MOL006507 itcm_i_12434 12435 forsythidmethylester CC(=O)O[C@H]2CCC3/C(C(=O)O)=C\O[C@@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C23 0 SMIT05397 MOL003301 itcm_i_12435 12436 ziziphussaponin i SMIT02499 TCMID_I_24191 itcm_i_12436 12437 clavolonine 466-62-6 21581110 C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@@H]1O CC1CC23C4CCCN2CCCC3C(=O)CC4C1O 0 SMIT07175 TCMID_I_3813 MOL005414 itcm_i_12437 12438 gibberellin glucoside iii_qt C[C@H]3O[C@@H](O[C@H]2Oc1ccccc1NC2=O)[C@H](O)[C@@H](O)[C@@H]3O 1 SMIT07040 MOL005255 itcm_i_12438 12439 (3s,5s)-3,5-diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane 5319377 CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C 2 SMIT15011 TCMID_I_5287 itcm_i_12439 12440 succinic acid 110-15-6 1110 CHEMBL576 C(CC(=O)O)C(=O)O C(CC(=O)O)C(=O)O 0 SMIT02611 TCMID_I_20428 MOL000346 itcm_i_12440 12441 gamma-asarone 5353-15-1 636750 COC1=CC(=C(C=C1CC=C)OC)OC COC1=CC(=C(C=C1CC=C)OC)OC 1 SMIT05604 MOL003549 itcm_i_12441 12442 7-methyl-4-methylethenyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene C=C(C)[C@@H]1[C@@H]2CCC(C)=C[C@@H]2CCC1 0 SMIT13179 MOL012426 itcm_i_12442 12443 cauloside a_qt O[C@@H]1[C@]([C@@H]2[C@@H](CC1)[C@@H]1[C@](CC2)(C)[C@@H]2C(=CC1)[C@@H]1[C@](CC2)(CCC(C1)(C)C)C(=O)O)(CO)C SMIT10464 MOL009317 itcm_i_12443 12444 embinin 52589-13-6 3085014 C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O 3 SMIT07328 TCMID_I_6768 MOL005598 itcm_i_12444 12445 isoborneol 507-70-0 64685 CHEMBL1097205 CC1(C2CCC1(C(C2)O)C)C CC1(C2CCC1(C(C2)O)C)C 0 SMIT02675 TCMID_I_23761 itcm_i_12445 12446 cistanoside f 97411-47-7 101688189 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O 1 SMIT05727 TCMID_I_3756 MOL003696|MOL008861 itcm_i_12446 12447 bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl- 515-00-4 10582 CHEMBL443408 CC1(C2CC=C(C1C2)CO)C CC1(C2CC=C(C1C2)CO)C 0 SMIT04244 MOL001896 itcm_i_12447 12448 gancaonin g 126716-34-5 480780 CHEMBL494253 CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC)C 3 SMIT06824 TCMID_I_27618 MOL005000 itcm_i_12448 12449 demethylcoclaurine 440927 CHEMBL470491 C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O 2 SMIT14979 TCMID_I_5066 itcm_i_12449 12450 gypenoside xxxv_qt 90058-53-0 C/C(C)=C\CCC(O)(CO)C1CCC2(C)C1CCC5C2(C)CCC4C(C)(C)C(OC3OC(CO)C(O)C(O)C3OCOC(CO)C(O)C(O)C(C)O)CCC45C=O 0 SMIT11048 MOL009969 itcm_i_12450 12451 3-epikatonic acid 76035-62-6 10434225 CHEMBL463266 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 SMIT00992 cf_7028 TCMID_I_6939 MOL003194 itcm_i_12451 12452 ganoderic acid t 103992-91-2 21637704 CHEMBL2205006 C[C@@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C 0 SMIT18319 TCMID_I_23240 MOL011216 itcm_i_12452 12453 5'-uridylic acid 58-97-9 6030 CHEMBL214393 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O 1 SMIT13548 MOL012820 itcm_i_12453 12455 olivil-4'-o-Β-d-glucopyranoside 76880-93-8 14033815 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT06991 MOL005199 itcm_i_12455 12456 spongipregnoloside c 52931512 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6C(=O)C)C)C)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CCC7C(=O)C)C)C)CO)O)O)O 0 cf_4224 TCMID_I_20216 itcm_i_12456 12457 saikosaponin a TCMID_I_19127 MOL004635 itcm_i_12457 12458 (z)-2-((4r,5r,6s)-4,5-dihydroxy-6-((2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)cyclohex-2-enylidene)acetonitrile_qt CC/C=C\C=C/1\C=C(C(C)=O)/C(=[U])OC1 0 SMIT12266 MOL011347 itcm_i_12458 12459 isoquereetin SMIT01733 TCMID_I_23399 itcm_i_12459 12460 achyranthoside c trimethyl ester COC(=O)CO[C@@H](OC7C(O)C(O[C@H]6CCC5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CC[C@H]5C6(C)C)OC(C(=O)OC)C7O)C(O)C(=O)OC 0 SMIT13239 MOL012490 itcm_i_12460 12461 Β-cedrene 546-28-1 11106485 C[C@@H]1CC[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C CC1CCC2C13CCC(=C)C(C3)C2(C)C 0 SMIT00442 TCMID_I_3351 MOL001107|MOL004720|MOL011982 itcm_i_12461 12462 morintrifolins b C1(=C(C=C(C(=C1O)C)O)C(=O)OCCO)C(=O)C1=C(C(=C(C=C1)O)OC)O SMIT10676 MOL009559 itcm_i_12462 12463 4-(beta-d-glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde 138-55-6 130796 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O 0 SMIT03840 MOL001408 itcm_i_12463 12464 3-furylmethyl acetate 30614-67-6 566611 CC(=O)OCC1=COC=C1 CC(=O)OCC1=COC=C1 1 SMIT13083 MOL012312 itcm_i_12464 12465 gypenoside lxiv 105609-18-5 C/C(C)=C/CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC4(C)C3C(O)CC7C4(C)CCC6C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC67CO 0 SMIT10996 TCMID_I_9167 MOL009916 itcm_i_12465 12466 tricyclo[5.2.1.0(2,6)]decan-10-one 556511 C1CC2C(C1)C3CCC2C3=O C1CC2C(C1)C3CCC2C3=O 0 SMIT13623 MOL012899 itcm_i_12466 12467 inokiflavone 19202-36-9 5281627 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 6 SMIT04338 MOL002020 itcm_i_12467 12468 aurantio-obtusin,6-o-beta-d-glucoside C=CC[C@H]1C/C=C(C)\C1(C)C 0 SMIT08080 TCMID_I_27916 MOL006470 itcm_i_12468 12469 myrcence SMIT02143 TCMID_I_24452 itcm_i_12469 12470 (2r,8as)-2,5,5,8a-tetramethyl-3,6-dihydro-2h-chromene 41678-29-9 CC1CC=C2C(CC=CC2(O1)C)(C)C 0 SMIT12460 MOL011582 itcm_i_12470 12471 ganode-7,9-dien-ricacid x SMIT15459 TCMID_I_8147 itcm_i_12471 12472 o-cresol, 6-ethyl- 1687-64-5 519333 CCC1=CC=CC(=C1O)C CCC1=CC=CC(=C1O)C 1 SMIT06628 MOL004772 itcm_i_12472 12473 schizonepetoside a 49787030 CC1CCC(C(=O)C1)/C(=C/OC2C(C(C(C(O2)CO)O)O)O)/C CC1CCC(C(=O)C1)C(=COC2C(C(C(C(O2)CO)O)O)O)C 0 SMIT10186 TCMID_I_19488 MOL008988 itcm_i_12473 12474 1,2,3,3α,8,8α-hexahydro-2,2,8-trimethyl-5,6-azulenedimethanol C[C@H]1/C=C(CO)\C(CO)=C/[C@@H]2CC(C)(C)C[C@@H]12 0 cf_5415 TCMID_I_9500 itcm_i_12474 12475 luteolin 7-glucoside-4'-neohesperidoside 44258105 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2O)O)CO)OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O[C@H]6C(C([C@@H]([C@@H](O6)CO)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO)O)O)O)O)O 3 SMIT10254 MOL009071 itcm_i_12475 12476 platycoside h 11665339 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT17260 TCMID_I_17527 itcm_i_12476 12477 epi-bicyclosesauiphellandrene 54324-03-7 15694800 C[C@@H]1CC[C@H](C2=CC(=C)CC[C@H]12)C(C)C CC1CCC(C2=CC(=C)CCC12)C(C)C 0 SMIT04373 MOL002061 itcm_i_12477 12479 euparin 532-48-9 119039 CHEMBL503938 CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C 2 SMIT03151 TCMID_I_7577 MOL000593 itcm_i_12479 12480 epilupeol acetate 6610-54-4 21155869 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C 0 SMIT03688 MOL001239 itcm_i_12480 12481 ferulic acid methyl ester 149567 5357283 CHEMBL32969 COC1=C(C=CC(=C1)/C=C/C(=O)OC)O COC1=C(C=CC(=C1)C=CC(=O)OC)O 1 SMIT07867 TCMID_I_32381 MOL006212 itcm_i_12481 12482 araboglycyrrhizin_qt C=C1C[C@]25C[C@@]1(O)CC[C@H]2[C@]34OC(=O)[C@](C)(CC[C@@H]3O)[C@H]4C5C(=O)[He] 0 SMIT06822 MOL004998 itcm_i_12482 12483 hippophaenin a 16130427 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 SMIT11314 MOL010254 itcm_i_12483 12484 tripdiotolnide CC(C)[C@]15OC1[C@H](O)/C2=C(C(=O)C[C@H]3/C4=C(CC[C@@]23C)/C(=O)OC4)\[C@@H]5O 0 SMIT05338 TCMID_I_21972 MOL003224 itcm_i_12484 12485 zhebeirine 21636311 C[C@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C 0 SMIT18280 TCMID_I_22981 itcm_i_12485 12486 quercetin-3-o-alpha-l-rhamnoside SMIT18773 TCMID_I_25091 itcm_i_12486 12487 5-(2-hydroxyethyl)-2-methoxyphenol 50602-41-0 10034991 CHEMBL4063982 COC1=C(C=C(C=C1)CCO)O COC1=C(C=C(C=C1)CCO)O 1 SMIT05079 MOL002922 itcm_i_12487 12488 vexibinol 97938-30-2 72936 CHEMBL243148 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 SMIT10271 MOL009090 itcm_i_12488 12489 15,16-dihydrotanshinone i 87205-99-0 11425923 CHEMBL227075 C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C 2 SMIT18297 TCMID_I_23028 itcm_i_12489 12490 4-phenylbicyclo[2,2,2]octan-1-ol 2001-62-9 327096 C1CC2(CCC1(CC2)C3=CC=CC=C3)O C1CC2(CCC1(CC2)C3=CC=CC=C3)O 1 SMIT01010 TCMID_I_31782 MOL008389 itcm_i_12490 12491 Ω-hexadecenoicacid SMIT15747 TCMID_I_9494 itcm_i_12491 12492 14-deoxyandrographolide 82209-72-1 44575270 CHEMBL482237 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O 0 SMIT00905 TCMID_I_24311 MOL008226 itcm_i_12492 12494 1,7,7-trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene 130930-56-2 576719 CC1(C2CCC1(C(=C2)C=C)C)C CC1(C2CCC1(C(=C2)C=C)C)C 0 SMIT07942 MOL006299 itcm_i_12494 12495 norisoboldine itcm_i_12495 12496 dahuribirin c 10974049 CC1([C@H](O[C@]2(O1)C=CC3=C(C4=C(C(=C3O2)OCC5C(O5)(C)C)OC=C4)OC)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C CC1(C(O1)COC2=C3C(=C(C4=C2OC=C4)OC)C=CC5(O3)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C 5 SMIT14882 cf_624 TCMID_I_4598 itcm_i_12496 12497 methylgallate 99-24-1 7428 CHEMBL65675 COC(=O)C1=CC(=C(C(=C1)O)O)O COC(=O)C1=CC(=C(C(=C1)O)O)O 1 SMIT04254 MOL001906 itcm_i_12497 12498 (1r)-2,3,4,9-tetrahydro-1h-$b-carboline-1-carboxylic acid 6649-91-8 145879 CHEMBL246101 C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O 2 SMIT09680 MOL008375 itcm_i_12498 12499 okinalein SMIT01971 TCMID_I_23997 itcm_i_12499 12500 stock1n-49993 [C@H]12[C@H]([C@H]3[C@@H](C2)[C@H]2[C@H](CC3)[C@]([C@H]3[N@@](C2)C[C@H](CC3)C)(C)O)CC(=O)[C@@H]2[C@@]1(CC[C@H](C2)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)C SMIT10695 MOL009583 itcm_i_12500 12501 3'-methoxypuerarin 117047-07-1 5319485 CHEMBL3902210 COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT14001 TCMID_I_14073 MOL013341 itcm_i_12501 12502 trans,trans-1,7-diphenyl-1,3-heptadien-5-ol [H][C@@]23CC/C1=C/C(=O)CC[C@]1(C)[C@@]2([H])CC[C@]4(C)[C@@H](CC)[C@H](O)C[C@@]34[H] 0 SMIT06246 MOL004302 itcm_i_12502 12503 isogeraniol 5944-20-7 5362876 CC(=CC/C=C(/C)\CCO)C CC(=CCC=C(C)CCO)C 0 SMIT04618 TCMID_I_33276 MOL002362 itcm_i_12503 12504 ptelein 2221-41-2 159650 CHEMBL486165 COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3 COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3 3 SMIT07888 MOL006239 itcm_i_12504 12505 nsc-93674 519-53-9 362574 CHEMBL508781 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 4 SMIT10030 MOL008807 itcm_i_12505 12506 coumaran 496-16-2 10329 CHEMBL370688 C1COC2=CC=CC=C21 C1COC2=CC=CC=C21 1 SMIT05808 TCMID_I_28742 MOL003789 itcm_i_12506 12507 dehydrobrussatol [C@@]123[C@H]4[C@@](OC3)([C@@H]([C@@H]([C@H]1[C@]1(C(=C(C(=O)C(=C1)O)C)C[C@@H]2OC(=O)[C@H]4OC(=O)C=C(C)C)C)O)O)C(=O)OC SMIT09393 MOL008061 itcm_i_12507 12508 riboflavine 83-88-5 493570 CHEMBL1534 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O 1 cf_370 TCMID_I_18819 itcm_i_12508 12509 dictysine 67256-05-7 44631199 C[C@@]12CCC[C@@]34[C@@H]1C[C@@H](C3N(C2)C)[C@]56C4C[C@H](CC5)[C@]([C@H]6O)(CO)O CC12CCCC34C1CC(C3N(C2)C)C56C4CC(CC5)C(C6O)(CO)O 0 SMIT15047 cf_2317 TCMID_I_5457 itcm_i_12509 12510 vina-ginsenoside r2 44593678 CHEMBL448234 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)[C@@]6([C@@H]2C([C@H](CC6)O)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C6(C2C(C(CC6)O)(C)C)C)C)OC7C(C(C(CO7)O)O)O)O)O 0 SMIT13586 TCMID_I_27627 MOL012860 itcm_i_12510 12511 segetoside k CC9(C)CC[C@]8(C(=O)O[C@@H]4O[C@H](CO[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@H](O)C[C@]7(C)/C(=C\C[C@@H]6[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]67C)[C@H]8C9 0 SMIT17652 cf_5281 TCMID_I_19653 itcm_i_12511 12512 bergamotene 6895-56-3 521569 CC(=CCCC1(C2CCC(=C)C1C2)C)C CC(=CCCC1(C2CCC(=C)C1C2)C)C 0 SMIT03453 TCMID_I_30213 MOL000967 itcm_i_12512 12513 Β-sitosteryl palmitate 2308-85-2 9852570 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C 0 SMIT00716 TCMID_I_19982 MOL007799 itcm_i_12513 12514 methyl (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate 1448-36-8 10960835 CHEMBL1078052 C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 SMIT10058 MOL008838 itcm_i_12514 12516 bruceine i 130705-31-6 21126551 CCOC(=O)[C@@]12[C@@H]3CC(=O)O[C@H]4[C@]3(CO1)[C@H]([C@H]([C@@H]2O)O)[C@]5(CC(=O)C(=C([C@@H]5C4)C)O)C CCOC(=O)C12C3CC(=O)OC4C3(CO1)C(C(C2O)O)C5(CC(=O)C(=C(C5C4)C)O)C 0 SMIT09445 cf_5729 TCMID_I_2673 MOL008117 itcm_i_12516 12517 pentaldehyde oxime CCC/C=C/NO 0 SMIT17135 cf_787 TCMID_I_16849 itcm_i_12517 12518 palmitic acid TCMID_I_23175 MOL000069 itcm_i_12518 12520 hederagenin-3-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl-28-o-3-acetyl-β-d-xylopyranosyl-(1->6)-β-d-glucopyranoside CC(=O)O[C@H]9[C@H](O)CO[C@@H](OC[C@H]8O[C@@H](OC(=O)[C@]17CCC(C)(C)C[C@H]1/C6=C/C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]4CC[C@@]5(C)[C@]6(C)CC7)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]9O 0 cf_4721 itcm_i_12520 12521 soya-cerebroside ii 115074-93-6 6450042 CCCCCCCCCCCCCC[C@H](C(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O 0 SMIT08496 MOL006965 itcm_i_12521 12522 puerarin TCMID_I_18166 MOL012297 itcm_i_12522 12523 (2r)-5,7-dihydroxy-2-phenylchroman-4-one 480-39-7 68071 CHEMBL399910 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 SMIT02889 MOL000246 itcm_i_12523 12524 3,4-dioxymethulene-5methoxy-1-(1-oxopropyl) benzene C1=C(C2=C(C=C1C(=O)CC)COO2)OC SMIT00897 TCMID_I_25823 MOL008882 itcm_i_12524 12525 (3r,5s)-3,5-dimethyltetrahydrofuran-2-one 5145/1/7 5324164 C[C@@H]1C[C@@H](OC1=O)C CC1CC(OC1=O)C 0 SMIT11919 MOL010956 itcm_i_12525 12526 isolappaol c 16105447 COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@@H]3[C@H](COC3=O)CC4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3C(COC3=O)CC4=CC(=C(C=C4)O)OC 3 SMIT11845 MOL010871 itcm_i_12526 12527 maesopsin6-o-glucoside80 C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09720 MOL008427 itcm_i_12527 12528 6-[(2r)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-coumarin 483-90-9 5321961 CHEMBL1504832 CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O 2 SMIT06907 MOL005103 itcm_i_12528 12529 procyanidin b23,3'-di-o-gallate SMIT17316 TCMID_I_17882 itcm_i_12529 12530 tectochrysin 520-28-5 5281954 CHEMBL164841 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O 3 SMIT10499 TCMID_I_20883 MOL009356 itcm_i_12530 12531 mauritine a 38478-72-7 11353668 CHEMBL1927951 C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C 2 SMIT13702 TCMID_I_13606 MOL012993|MOL013418 itcm_i_12531 12532 1-[1-oxo-5(3,4-methylenedioxyphenyl)-2z,4 e-pentadienyl] piperidine 30511-76-3 1548913 C1CCN(CC1)C(=O)/C=C\C=C\C2=CC3=C(C=C2)OCO3 1 SMIT17043 TCMID_I_16375 itcm_i_12532 12533 10482-53-8 10482-53-8 5352710 CC/C=C\C/C=C\C/C=C\CCCCCC=C CCC=CCC=CCC=CCCCCCC=C 0 SMIT04874 MOL002676 itcm_i_12533 12534 solanidine 3-o-Α-l-rhamnopyranosyl-(1-2)-[Β-d-glucopyranosyl-(1-4)]-Β-d-glucopyranoside O([C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@@H]5[C@@H]([N@@]6[C@@H]([C@H]5C)CC[C@@H](C6)C)C4)(CC[C@@H]3[C@]2(CC1)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H]1O)C)CO SMIT10707 MOL009597 itcm_i_12534 12535 argininyl-fructosyl-glucose_qt CC(=O)O/C1=C/O[C@@H](O)[C@@H]2[C@H](C)OC(=O)C[C@H]12 0 SMIT07089 MOL005312 itcm_i_12535 12536 deoxyharringtonine 36804-95-2 285342 CHEMBL297877 CC(C)CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O CC(C)CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O 1 SMIT07094 TCMID_I_5180 MOL005317 itcm_i_12536 12537 isoutanal SMIT19275 TCMID_I_31331 itcm_i_12537 12538 esculentagenin 140231-40-9 132278 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05850 MOL003834 itcm_i_12538 12539 4Α,14Α,24-trimethylcholesta-8,24-dienol 101293621 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CC[C@@H](C)C(=C)C)C)C 0 SMIT18040 TCMID_I_21929 itcm_i_12539 12542 3-o-(2,3-dimethylbutanoyl)-13-o-decanoyl ingenol CCCCCCCCCC(=O)O[C@@]45C[C@@H](C)C12/C=C(C)\[C@H](OC(=O)[C@@H](C)C(C)C)C1[C@@H](C)[C@H](O)[C+2]3(=O)=C2[C@@H](/C=C3/CO)C4C5(C)C 0 SMIT04813 MOL002601 itcm_i_12542 12543 regaloside b 114420-67-6 5459143 CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT10605 TCMID_I_18557 MOL009481 itcm_i_12543 12544 22Β-acetylglabric acid CC(C)[C@H]1/C=C\[C@](C)(O)[C@H](O)C1 0 SMIT06791 MOL004960 itcm_i_12544 12545 moslene 99-85-4 7461 CHEMBL449693 CC1=CCC(=CC1)C(C)C CC1=CCC(=CC1)C(C)C 0 SMIT02850 MOL000202 itcm_i_12545 12546 acon1_000342 121748-12-7 14237626 CHEMBL464406 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O 1 SMIT03854 MOL001428 itcm_i_12546 12547 mulberroside c 102841-43-0 190453 CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)C CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)OC5C(C(C(CO5)O)O)O)O)O)C 3 SMIT09559 TCMID_I_32811 MOL008243|MOL012734 itcm_i_12547 12548 aristolochic acid?475-80-9 108168 CHEMBL602280 C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] 3 SMIT11794 MOL010804 itcm_i_12548 12549 2,4,4,6-tetramethylhept-2-ene 566184 CC(C)CC(C)(C)C=C(C)C CC(C)CC(C)(C)C=C(C)C 0 SMIT03375 MOL000866 itcm_i_12549 12550 pentyl isothiocyanate 629-12-9 69415 CHEMBL1814589 CCCCCN=C=S CCCCCN=C=S 0 SMIT13736 MOL013030 itcm_i_12550 12551 arctiin TCMID_I_1623 MOL000522 itcm_i_12551 12552 phorbol acetate, caprate 20839-15-0 124027 CHEMBL2375785 CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO 0 SMIT04019 MOL001634 itcm_i_12552 12553 moracenin d 78277-79-9 C/C6=C/[C@H](c2c(O)cc(O)c3c(=O)c(CCC(C)(C)O)c(c1ccc(O)cc1O)oc23)C(C(=O)c4ccc(O)cc4O)C(c5ccc(O)cc5O)C6 5 SMIT13446 TCMID_I_14944 MOL012712 itcm_i_12553 12554 tetradecyl oxirane 7320-37-8 23741 CHEMBL1606644 CCCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCC1CO1 0 SMIT09972 MOL008740 itcm_i_12554 12555 dbf 132-64-9 568 CHEMBL277497 C1=CC=C2C(=C1)C3=CC=CC=C3O2 C1=CC=C2C(=C1)C3=CC=CC=C3O2 3 SMIT07260 MOL005513 itcm_i_12555 12557 2-mohydrop 824-46-4 69988 CHEMBL551075 COC1=C(C=CC(=C1)O)O COC1=C(C=CC(=C1)O)O 1 SMIT08835 MOL007387 itcm_i_12557 12558 8-methyltocol 119-13-1 92094 CHEMBL1451395 CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 SMIT11470 MOL010419 itcm_i_12558 12559 hespereticacid 736186 CHEMBL233295 COC1=C(C=C(C=C1)/C=C/C(=O)O)O 1 SMIT15738 TCMID_I_9454 itcm_i_12559 12560 k-strophanthoside_qt 33279-57-1 20055295 CHEMBL538442 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O 0 SMIT05908 MOL003906 itcm_i_12560 12561 fritimine SMIT02389 TCMID_I_25037 itcm_i_12561 12562 6-hysroxyluteolin 5281642 CHEMBL464107 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O 3 SMIT19252 TCMID_I_31210 itcm_i_12562 12563 trd 629-50-5 12388 CHEMBL135694 CCCCCCCCCCCCC CCCCCCCCCCCCC 0 SMIT03167 MOL000610 itcm_i_12563 12564 salvilenone ?57517-08-5 389885 CHEMBL1997332 CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C 2 SMIT08631 MOL007143 itcm_i_12564 12565 akebin f 94021-48-4 11491905 CHEMBL1910840 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 SMIT02093 TCMID_I_24328 itcm_i_12565 12566 isoglycycoumarin 117038-82-1 14187587 CHEMBL3809065 CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C 3 SMIT06781 TCMID_I_11440 MOL004950 itcm_i_12566 12567 8-o-(2-hydroxycinnamoyl)harpagide 24883816 C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4O 1 cf_5689 TCMID_I_9911 itcm_i_12567 12568 (r)-()-citronellal 106-23-0 7794 CHEMBL447944 CC(CCC=C(C)C)CC=O CC(CCC=C(C)C)CC=O 0 SMIT07092 MOL005315 itcm_i_12568 12569 cytochrome c 439171 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] 3 SMIT10924 MOL009842 itcm_i_12569 12570 eucommioside 82225-01-2 OC/C2=C(CO)/C(CCOC1OC(CO)C(O)C(O)C1O)C(O)C2 0 SMIT10224 TCMID_I_25744 MOL009036 itcm_i_12570 12571 Γ-pinene 12314302 C[C@@H]1C=C[C@H]2C[C@@H]1C2(C)C 0 SMIT10502 MOL009359 itcm_i_12571 12572 groenlandicine 38691-95-1 3084708 COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC5=C(C4=C3)OCO5)O COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC5=C(C4=C3)OCO5)O 3 SMIT05061 TCMID_I_28117 MOL002898 itcm_i_12572 12573 tupisteroide b C=C(CC/C5=C(C)/C4C(CC3C2[C@H](O)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]1(C)C2CC[C@@]34C)O5)COC6OC(CO)C(O)C(O)C6O 0 cf_6947 itcm_i_12573 12574 6-hydroxykaempferol-3,6,7-tri-o-beta-d-glucoside O=c5c(O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc6cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)c(O)c56 3 SMIT04938 MOL002749 itcm_i_12574 12575 lucialdehyde b 480439-84-7 10343868 CHEMBL463372 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12190 TCMID_I_13014 MOL011267 itcm_i_12575 12576 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid 11223011 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O)CCC(=O)O 2 SMIT09083 MOL007703 itcm_i_12576 12577 danshenspiroketallactone C1=CC=C(C2=C1C1=C(C=C2)[C@]2(OCC1=O)C[C@H](CO2)C)C SMIT00362 TCMID_I_4628 MOL007094 itcm_i_12577 12579 docosene 1599-67-3 74138 CCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCC=C 0 SMIT07228 MOL005476 itcm_i_12579 12580 visnagin 82-57-5 6716 CHEMBL45176 CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3 CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3 3 SMIT06014 TCMID_I_22537 MOL004029 itcm_i_12580 12581 zedoalactone a 15226639 CHEMBL2386516 CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@@](C[C@H]2OC1=O)(C)O CC1=C2CC3C(CCC3(C)O)C(CC2OC1=O)(C)O 0 SMIT06247 MOL004305 itcm_i_12581 12583 methyl 3-nonenoate 36781-67-6 5366844 CCCCC/C=C/CC(=O)OC CCCCCC=CCC(=O)OC 0 SMIT05529 MOL003466 itcm_i_12583 12584 (+)-iridodial lactol 442438 C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O CC1CCC2C1C(OC=C2C)O 0 SMIT05765 MOL003737 itcm_i_12584 12586 2,3-didehydro ga70 C=C1C[C@]25C[C@H]1[C@@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT03767 TCMID_I_26402 MOL001328 itcm_i_12586 12587 asperosaponin ? itcm_i_12587 12588 20Α-hydroxy-4-pregnen-3-one C[C@](C)(C)C4CC[C@@H]3[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C 0 SMIT03490 MOL001008 itcm_i_12588 12589 3,5-dimethoxy-4-glucosyloxyphenylallylalcohol C=C[C@@H](O)c2cc(OC)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(OC)c2 1 SMIT02838 MOL000190 itcm_i_12589 12590 14-methyl-alpha-sitosterol CC5CCC(/C=C/C3CCC4C2CC(O)C1CC(O)CCC1(C)C2CCC34C)N(C)C5 0 SMIT11274 MOL010212 itcm_i_12590 12591 14-acetyl-12-senecioyl-2e,8e,10e-atractylentriol 113269-37-7 C/C(C)=C\C(=O)O[C@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O 0 SMIT02710 MOL000021 itcm_i_12591 12592 guineensine 55038-30-7 6442405 CHEMBL404184 CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2 1 SMIT04002 TCMID_I_9082 MOL001617 itcm_i_12592 12593 (1r,2r,3r,5r)-5-(((1r,2r,4r,5s)-5-hydroxy-4-(hydroxymethyl)-2-(isopentylperoxy)cyclohexyl)oxy)-3-(hydroxymethyl)cyclohexane-1,2-diol COc6ccc(C2COc1cc(O)ccc1[C@@H]2c5cc(C4COc3cc(O)ccc3C4)c(O)cc5OC)c(OC)c6O 4 SMIT07749 MOL006071 itcm_i_12593 12594 1,6-bis(p-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene C1(=CC=C(C=C1)CC1=C(C=C2C(=C1)C1=C(C=C(C(=C1CC2)CC1=CC=C(CC1)O)O)OC)O)O SMIT07465 MOL005753 itcm_i_12594 12596 plantainoside a 5320625 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O 2 SMIT05404 TCMID_I_17493 MOL003309 itcm_i_12596 12597 dioscin 19057-60-4 119245 CHEMBL507001 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 0 SMIT04676 cf_6759 TCMID_I_6436 MOL002441 itcm_i_12597 12598 c13837 117210-14-7 656760 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT05689 MOL003650 itcm_i_12598 12600 denudanolide a 288259-72-3 10618232 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 1 SMIT12923 MOL012123 itcm_i_12600 12601 syringaresinol-4-o-β-d-apiofuranosyl-(1->2)-β-d-glucopyranoside COc6cc([C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c5cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(OC)c5)cc(OC)c6O 2 cf_2760 itcm_i_12601 12602 dianthus-saponin SMIT01700 TCMID_I_23313 itcm_i_12602 12604 7Β,18,20,26-tetrahydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(4'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11380 MOL010321 itcm_i_12604 12605 (24s)-25-methoxycycloartane-3,beta,24,28-triol CO.COC(C)(C)[C@@H](O)CCC(C)[C@H]3CCC4(C)[C@@H]2CCC1C(C)(CO)CCCC1(C)C2(C)CCC34C 0 SMIT12655 TCMID_I_28431 MOL011803 itcm_i_12605 12606 (2s)-heptan-2-amine 44745-29-1 2734517 CCCCC[C@H](C)N CCCCCC(C)N 0 SMIT06402 MOL004484 itcm_i_12606 12607 n-heptadecane TCMID_I_24506 itcm_i_12607 12608 Β-ecdysterone 5289-74-7 5459840 CHEMBL224128 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 0 SMIT13286 MOL012542 itcm_i_12608 12609 (2s)-heptane-1,2-diol 61229-00-3 10606775 CCCCC[C@@H](CO)O CCCCCC(CO)O 0 SMIT11744 MOL010747 itcm_i_12609 12610 3-methyl-3,4-divinyl-1-cyclohexene 61141-77-3 556488 CC1(C=CCCC1C=C)C=C CC1(C=CCCC1C=C)C=C 0 SMIT09491 MOL008170 itcm_i_12610 12611 (2r)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one 480-41-1 439246 CHEMBL9352 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2 SMIT03519 MOL001040 itcm_i_12611 12612 1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene 14038477 C/C/1=C/CCC(=C)/C=C/C(CCC1)(C)C CC1=CCCC(=C)C=CC(CCC1)(C)C 0 SMIT05027 MOL002856 itcm_i_12612 12613 hederagenin-28-o-Β-d-glucopyranosyl ester_qt CCC4(C)C(O)CCC5(C)C3C/C=C\2C1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CCC45 0 SMIT13264 MOL012518 itcm_i_12613 12614 gallicacid-3-o-(6'-o-galloyl)glucoside 11972353 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O 2 SMIT15442 TCMID_I_8095 itcm_i_12614 12616 4,5,7-trihydroxyflavone itcm_i_12616 12617 apigenin-6-c-galactosyl-8-c-arabinoside O=c4cc(c1ccc(O)cc1)oc5c([C@H]2OCC(O)C(O)C2O)c(O)c(C3OCC(O)C(O)C3O)c(O)c45 3 SMIT13845 MOL013153 itcm_i_12617 12618 orobanchoside O=C(/C=C/c1ccc(O)cc1)c2c(O)cc(=O)c(=O)c2O 1 SMIT07615 TCMID_I_25401 MOL005925|MOL007834 itcm_i_12618 12619 2-methyl-5-decanone 54410-89-8 537777 CCCCCC(=O)CCC(C)C CCCCCC(=O)CCC(C)C 0 SMIT09581 MOL008269 itcm_i_12619 12621 isoartemisia ketone 546-49-6 68346 CC(=CC(=O)C(C)(C)C=C)C CC(=CC(=O)C(C)(C)C=C)C 0 SMIT00267 TCMID_I_24268 MOL007411 itcm_i_12621 12622 taurocholate 81-24-3 6675 CHEMBL224867 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 SMIT10061 MOL008841 itcm_i_12622 12623 typhic acid 112365-93-2 54695503 CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2/C(=C/C(=O)O)/O)C(=O)O CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2C(=CC(=O)O)O)C(=O)O 1 SMIT01189 cf_4453 TCMID_I_22141 MOL006116 itcm_i_12623 12625 iron disulfide itcm_i_12625 12626 didp 135398667 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O C1C(C(OC1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O 2 SMIT11359 MOL010300 itcm_i_12626 12628 sodium TCMID_I_32994 itcm_i_12628 12629 tuberostemonine c 263870-89-9 [H][C@@]5([C@]2([H])C[C@@]4([H])[C@@]1([H])[C@H](C)C(=O)O[C@@]1([H])[C@@H](CC)[C@]3([H])CCCCN2[C@]34[H])C[C@H](C)C(=O)O5 0 SMIT10505 MOL009363 itcm_i_12629 12630 urea TCMID_I_22230 itcm_i_12630 12631 atratoside d COC7C[C@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)[C@H](c1ccoc1C)CC[C@@H]2[C@@]3(C)CC4O)CC5OC)C[C@@H]6O)OC(C)[C@H]7O 1 SMIT01285 cf_578 TCMID_I_1996 itcm_i_12631 12632 cis-falcarindiol 55297-87-5 56935895 CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O 0 SMIT15376 TCMID_I_7706 itcm_i_12632 12633 r. tinctorum SMIT01771 TCMID_I_23493 itcm_i_12633 12634 4-methylolfurfural 158360-01-1 5318289 C1=C(OC=C1CO)C=O C1=C(OC=C1CO)C=O 1 SMIT10839 MOL009753 itcm_i_12634 12635 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone 100187-66-4 15231527 CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C 3 SMIT13440 MOL012706 itcm_i_12635 12636 cynanoside,f CO[C@@H]5C[C@H](O[C@H]4C/C3=C/C[C@H](C(C)=O)C(CC/C1=C/O[C@@]2(C)OC[C@@H](C)[C@@]12O)[C@]3(C)C[C@@H]4O)O[C@H](C)[C@H]5O[C@H]8C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]6OC(CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](C)O7)[C@@H](C)O8 0 SMIT08430 TCMID_I_28133 MOL006890 itcm_i_12636 12637 flexricin p-1 141-24-2 5354133 CHEMBL3183150 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)O CCCCCCC(CC=CCCCCCCCC(=O)OC)O 0 SMIT11268 MOL010205 itcm_i_12637 12638 10,10-dimethyl-2,6-bis(methylene)-dicyclo[7.2.0]undecane CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11893 MOL010930 itcm_i_12638 12639 rhein-8-o-Β-d-(6'-oxalyl)-glucopyra-noside SMIT17459 TCMID_I_18751 itcm_i_12639 12640 paryriogenin e COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09355 MOL008017 itcm_i_12640 12641 sylvatine 42438-80-2 90472536 CC(C)CCC/C=C/CCCCNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CCCC=CCCCCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 1 SMIT03996 TCMID_I_20507 MOL001610 itcm_i_12641 12642 sanguisorbic acid dilactone 136784551 C1=C(C=C(C(=C1O)O)OC2=C(C(=O)C3=C4C2=C(OC5=C4C(=C(O3)O)C=C(C5=O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)O)OC2=C(C(=O)C3=C4C2=C(OC5=C4C(=C(O3)O)C=C(C5=O)O)O)O)C(=O)O 5 SMIT00622 TCMID_I_25087 MOL005872 itcm_i_12642 12643 tetradecanol 112-72-1 8209 CHEMBL24022 CCCCCCCCCCCCCCO CCCCCCCCCCCCCCO 0 SMIT11673 TCMID_I_27344 MOL010664 itcm_i_12643 12644 d-xylo-octadecane-1,2,3,4-tetrol CCCCCCCCCCCCCC[C@@H](O)C(C)(C)C(O)(O)CO 0 SMIT03492 MOL001010 itcm_i_12644 12645 eicosanoic acid TCMID_I_32455 itcm_i_12645 12646 [5]-gingerol 41743-69-5 15839352 CCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT07794 TCMID_I_30189 MOL006132 itcm_i_12646 12647 kaempferide itcm_i_12647 12648 (2r,3r,4s,5s,6r)-2-(4-hydroxy-3-methoxy-benzyl)oxy-6-methylol-tetrahydropyran-3,4,5-triol 21627672 COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT13534 MOL012804 itcm_i_12648 12649 acuminatoside 44259068 CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](OC([C@@H](C2O)O)C)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC=C(C=C7)OC)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC=C(C=C7)OC)C)O)O)O)O)O 3 SMIT06320 TCMID_I_27454 MOL004392 itcm_i_12649 12650 fischeriana b 124681-12-5 CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11233 MOL010163 itcm_i_12650 12651 20-o-(2'e,4’z-decadienoyl)ingenol 10929173 CCCCC/C=C\C=C\C(=O)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 SMIT14923 TCMID_I_4828 itcm_i_12651 12652 2-[(2s,5r)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 5989-33-3 11116492 C[C@@]1(CC[C@H](O1)C(C)(C)O)C=C CC1(CCC(O1)C(C)(C)O)C=C 0 SMIT04088 MOL001719 itcm_i_12652 12653 alkannan 517-90-8 5317321 CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT09102 TCMID_I_908 MOL007723 itcm_i_12653 12654 ganoderic acid h 98665-19-1 73657194 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C 0 SMIT12127 TCMID_I_27711 MOL011196 itcm_i_12654 12655 (2s)-8-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one 278614-43-0 O=C2c3c(O[C@H](c1ccc(O)cc1)C2)c(c(O)cc3O)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CO 2 SMIT13289 MOL012545 itcm_i_12655 12656 senkirkine 2318-18-5 5281752 CHEMBL470059 C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C 0 SMIT11101 TCMID_I_19716 MOL010023 itcm_i_12656 12658 abrisapogenol e 14335968 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O 0 SMIT14098 TCMID_I_18 MOL003668 itcm_i_12658 12659 azaleatin 529-51-1 5281604 CHEMBL470848 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O 3 SMIT06069 TCMID_I_2052 MOL004093 itcm_i_12659 12660 chx 25012-93-5 8078 CHEMBL15980 C1CCCCC1 C1CCCCC1 0 SMIT06595 MOL004735 itcm_i_12660 12661 myricetin-3-o-glucopyranoside C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT08701 TCMID_I_27148 MOL007224 itcm_i_12661 12662 dodekan 112-40-3 8182 CHEMBL30959 CCCCCCCCCCCC CCCCCCCCCCCC 0 SMIT03392 MOL000885 itcm_i_12662 12663 capitasterone 70697320 CHEMBL2087161 CCC1C[C@@H](OC(=O)C1C)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O CCC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O 0 SMIT13060 TCMID_I_3131 MOL012287 itcm_i_12663 12664 .alpha.-t cooh deriv. 87145-85-5 159047 C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C(=O)O C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C(=O)O 3 SMIT05457 MOL003375 itcm_i_12664 12665 obakunone SMIT01772 TCMID_I_23494 itcm_i_12665 12666 silymonin 70815-31-5 156051 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 2 cf_5120 TCMID_I_19883 MOL007454 itcm_i_12666 12667 (deapio platycodin e Oc1ccccc1 1 SMIT07754 MOL006076 itcm_i_12667 12668 chikusetsusaponin Ⅳa_qt 51415-02-2 13909684 CHEMBL1095348 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT13573 MOL012845 itcm_i_12668 12669 4-methyl-2-(1,5-dimethyl-4-hexenyl)-3-cyclohexen-1-ol 74810-24-5 557140 CC1=CC(C(CC1)O)C(C)CCC=C(C)C CC1=CC(C(CC1)O)C(C)CCC=C(C)C 0 SMIT11580 MOL010550 itcm_i_12669 12670 1-thliocgano-alpha-hydroxy-3-butene SMIT02206 TCMID_I_24601 itcm_i_12670 12671 cis-verbenyl acetate 39863-91-7 6427494 CC1=C[C@H]([C@H]2C[C@@H]1C2(C)C)OC(=O)C CC1=CC(C2CC1C2(C)C)OC(=O)C 0 SMIT12802 MOL011981 itcm_i_12671 12672 veronicoside 50981-09-4 13848081 C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O 1 cf_2868 TCMID_I_22399 itcm_i_12672 12673 5,7-dimethoxyphenanthrene-2,6-diol 72966-94-0 10445823 CHEMBL1083093 COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)O 3 SMIT11224 TCMID_I_27258 MOL010154 itcm_i_12673 12674 sugeonyl acetate 46173924 C[C@@H]1CC[C@@H]2[C@@H](C3=C(C(=O)CC13C2(C)C)C)OC(=O)C CC1CCC2C(C3=C(C(=O)CC13C2(C)C)C)OC(=O)C 0 SMIT06057 MOL004077 itcm_i_12674 12675 nonacosanediol-6,10 71418-30-9 5320188 CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O 0 cf_4449 TCMID_I_15654 itcm_i_12675 12676 (2r,3r)-3-hydroxyproline 567-35-1 7098652 C1CN[C@@H]([C@@H]1O)C(=O)O C1CNC(C1O)C(=O)O 0 SMIT10212 MOL009019 itcm_i_12676 12677 liquiritin apioside 74639-14-8 10076238 CHEMBL4205314 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O 2 SMIT06784 TCMID_I_43365 MOL004953 itcm_i_12677 12678 cyclofoetoside b 108333-83-1 441917 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CC4(C5CCC6C(C(CCC67C5(C7)CCC4(C3C(C)CCC(C(C)(C)O)O)C)OC8C(C(C(CO8)O)O)O)(C)CO)C)O)O)O)O)O)O 0 SMIT10751 TCMID_I_4491 MOL009654 itcm_i_12678 12679 flavaspidinin CCCC(=O)/C2=C(O)/[C@H](C)/C(O)=C(Cc1c(OC)cc(O)c(C(=O)CCC)c1O)\[C@H]2O 1 SMIT04825 TCMID_I_7809 MOL002613 itcm_i_12679 12680 3-acetyl-5-carbomethoxy-2h-3,4,5,6-tetrahydro-1-oxa-2,3,5,6-tetrazine CC(=O)ON1CN(C(C)=O)NON1 0 SMIT14135 cf_5551 TCMID_I_345 itcm_i_12680 12681 6-hydroxycoumarin-6-o-Α-rhamnopyranosyl-(1?)-o-Β-d-glucopyranoside CC4O[C@@H](OCC3O[C@@H](Oc2cc1ccc(=O)oc1cc2O)C(O)C(O)C3O)C(O)C(O)C4O 2 SMIT13420 MOL012684 itcm_i_12681 12682 monomethyl-cis-hinokiresinol 5319736 COC1=CC=C(C=C1)/C=C\C(C=C)C2=CC=C(C=C2)O 2 cf_6126 TCMID_I_14918 itcm_i_12682 12683 kudinoside c 101999883 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H](C6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT08120 TCMID_I_12297 MOL006515 itcm_i_12683 12684 (e)-octadec-2-en-1-ol 41207-34-5 5364416 CCCCCCCCCCCCCCC/C=C/CO CCCCCCCCCCCCCCCC=CCO 0 SMIT07782 MOL006112 itcm_i_12684 12685 6-hydroxy-3-(4-hydroxyphenyl)-5,7-dimethoxy-chromone 479-83-4 252471 CHEMBL484038 COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O 3 SMIT05787 MOL003764 itcm_i_12685 12686 curine 436-05-5 253793 CHEMBL1169627 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC 4 SMIT04609 TCMID_I_30844 MOL002353 itcm_i_12686 12687 aids446185 COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10175 MOL008977 itcm_i_12687 12688 acacetin-7-o-Β-d-galactopyranoside 6916-74-1 5362585 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT10123 MOL008915 itcm_i_12688 12689 salmoxanthin/ trollixanthin CC1=C[C@H](CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)O)(C)C)O CC1=CC(CC(C1(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)O)(C)C)O 0 SMIT08746 MOL007278 itcm_i_12689 12690 miltirone 27210-57-7 160142 CHEMBL45830 CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O 1 SMIT08618 TCMID_I_14857 MOL007122 itcm_i_12690 12691 3,3-dimethyl-2,4-dihydropyrazole 557772 CC1(CC=NN1)C 0 SMIT12524 MOL011653 itcm_i_12691 12692 (2r,3r,4r,5r,6s)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]tetrahydropyran-3,4,5-triol 111537-50-9 183334 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O 1 SMIT08970 MOL007560 itcm_i_12692 12693 yuziphine 64091-05-0 14526072 CN1CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O CN1CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O 2 SMIT00737 TCMID_I_22942 MOL008645 itcm_i_12693 12694 epoxylutein 28368-08-3 5281244 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)(C)C)O 0 SMIT12617 TCMID_I_30301 MOL011760 itcm_i_12694 12695 (2r,3s)-2,3-dihydroxy-2-isobutyl-succinic acid bis[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester 58139-22-3 185907 CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O 2 SMIT09326 MOL007987 itcm_i_12695 12696 2-(2-phenyl cyclohexyloxy) ethanol OCCO[C@@H]1CCCC[C@@H]1c2ccccc2 1 cf_5425 itcm_i_12696 12697 lysimachigenin a C/C=C(C)\C(=O)OC5C(O)C4(CO)C(O)CC3(C)/C(=C\CC2C1(C)CCC(O)C(C)(C)[C@H]1CCC23C)C4CC5(C)C 0 SMIT12728 MOL011886 itcm_i_12697 12698 3-o-p-coumaroylquinic acid 32451-86-8 9945785 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O 1 SMIT03805 MOL001368 itcm_i_12698 12699 uncarinicacid b 100967916 CHEMBL4073121 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)(C)C)O 1 SMIT18124 TCMID_I_22193 itcm_i_12699 12700 meldenin 19865-83-9 177086 CC(=O)O[C@@H]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4C3([C@@H]1O)C)C5=COC=C5)C)C CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C 1 SMIT10121 TCMID_I_13654 MOL008913 itcm_i_12700 12701 datuarmeteloside b C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT12371 MOL011486 itcm_i_12701 12702 dpec 69809-24-1 129670 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O 3 SMIT05059 MOL002895 itcm_i_12702 12703 wln: qvr bvq 88-99-3 1017 CHEMBL1045 C1=CC=C(C(=C1)C(=O)O)C(=O)O C1=CC=C(C(=C1)C(=O)O)C(=O)O 1 SMIT09123 MOL007745 itcm_i_12703 12704 Β-cis-ocimene 5320250 CC(=CC/C=C(/C)\C=C)C 0 SMIT16960 TCMID_I_15916 itcm_i_12704 12705 goshuyuamide- i & ii SMIT18366 TCMID_I_23447 itcm_i_12705 12706 3,4-difluoroanisole 115144-40-6 568250 COC1=CC(=C(C=C1)F)F COC1=CC(=C(C=C1)F)F 1 SMIT10943 MOL009861 itcm_i_12706 12707 3-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone C/C(C)=C/CC[C@@](C)(O)[C@@H]4[C@H]3CC[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@]4(C)O 0 SMIT06357 MOL004433 itcm_i_12707 12708 mipax 131-11-3 8554 CHEMBL323348 COC(=O)C1=CC=CC=C1C(=O)OC COC(=O)C1=CC=CC=C1C(=O)OC 1 SMIT06844 MOL005021 itcm_i_12708 12709 acacetin TCMID_I_56 MOL001689 itcm_i_12709 12710 3-epiruscogenin 12315110 C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1 0 cf_6938 TCMID_I_7008 itcm_i_12710 12711 cis-hept-2-enal 57266-86-1 5362616 CCCC/C=C\C=O CCCCC=CC=O 0 SMIT03830 MOL001397 itcm_i_12711 12712 1-methyl-3-propylcyclooctane 255885-37-1 550139 CCCC1CCCCCC(C1)C CCCC1CCCCCC(C1)C 0 SMIT10630 MOL009508 itcm_i_12712 12713 smilagenin-3-o[beta-d-glucopyranosyl-(1-2)]-beta-d-mannopyranoside 138831-68-2 197391 C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06419 TCMID_I_25276 MOL004505 itcm_i_12713 12714 rotundic acid 20137-37-5 12315075 CHEMBL1271052 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT09336 cf_3483 TCMID_I_24786 MOL007997 itcm_i_12714 12715 (+)-isolariciresinol-3Α-o-Β-d-glucopyranoside COc4cc(C2c1cc(O)c(OC)cc1CC(CO)C2CO[C@@H]3OC(CO)C(O)C(O)C3O)ccc4O 2 SMIT12885 MOL012079 itcm_i_12715 12716 allocopen 123-68-2 31266 CHEMBL2229585 CCCCCC(=O)OCC=C CCCCCC(=O)OCC=C 0 SMIT05552 MOL003491 itcm_i_12716 12717 methyl 16-epiquillate 5319631 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)OC)C 0 cf_3354 TCMID_I_14394 itcm_i_12717 12718 ginkgolide a TCMID_I_8403 MOL011060 itcm_i_12718 12719 (2s)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one C=CC[C@H]1C/C=C(C)\C1(C)C 0 SMIT06674 MOL004824 itcm_i_12719 12721 ganoderiol a 106518-61-0 100927467 C[C@H](CC[C@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12158 TCMID_I_8181 MOL011230 itcm_i_12721 12722 deoxyarteannuin b 78092-22-5 636625 C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CCC(=C3)C CC1CCC2C(=C)C(=O)OC23C1CCC(=C3)C 0 SMIT08839 MOL007392 itcm_i_12722 12723 27-o-(z)-coumaroyloxyursolicacid C(=O)([C@]12CC[C@]3([C@@]4(CC[C@@H]5C([C@@H](O)CC[C@@]5([C@H]4CC=C3[C@@H]2[C@@H]([C@H](CC1)C)C)C)(C)C)C)COC(=O)/C=C/C1=CC=CC=C1O)O SMIT08719 MOL007248 itcm_i_12723 12724 shikonofuran b 85022-65-7 5321287 CCC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O CCC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O 2 SMIT09109 cf_6225 TCMID_I_19807 MOL007730 itcm_i_12724 12725 m-ethylacetophenone 22699-70-3 31493 CCC1=CC(=CC=C1)C(=O)C CCC1=CC(=CC=C1)C(=O)C 1 SMIT11774 MOL010778 itcm_i_12725 12726 rugosin e_qt 84744-51-4 16129738 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)C(C(C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 9 SMIT11716 MOL010711 itcm_i_12726 12727 amylomaltose SMIT18528 TCMID_I_24129 itcm_i_12727 12728 4h-benzopyran-4-one, 6-beta-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy- 72063-39-9 155692 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT03941 MOL001541 itcm_i_12728 12729 sarmentolin 220857-14-7 100956210 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@]1(CC(CC2)(C)C)OO)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2(C1)OO)C)C)C 0 SMIT04387 MOL002078 itcm_i_12729 12730 2-methyl-3-(z-methylpropenoateyl)-6-metyleneureido-3,ene-hydropyran C=NC(=O)N[C@@H]1C/C=C(/C=C/C(=O)OC)\C(C)O1 0 SMIT13829 MOL013137 itcm_i_12730 12731 3-(2-propenyl)-cyclooctene 61141-59-1 5365715 C=CCC/1CCCCC/C=C1 C=CCC1CCCCCC=C1 0 SMIT11107 MOL010032 itcm_i_12731 12732 vitamin u 1115-84-0 16217806 TCMID_I_22548 itcm_i_12732 12733 tamarixetin 603-61-2 5281699 CHEMBL226034 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT06062 TCMID_I_20641 MOL004083 itcm_i_12733 12734 eugenone 480-27-3 5317271 CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC 1 SMIT07262 TCMID_I_7523 MOL005515 itcm_i_12734 12735 (1r,2r)-bis((s)-2-ethylhexyl) cyclohexane-1,2-dicarboxylate CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12259 MOL011340 itcm_i_12735 12736 cantharidin 56-25-7 5944 CHEMBL48449 C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 CC12C3CCC(C1(C(=O)OC2=O)C)O3 0 SMIT04211 TCMID_I_3094 MOL001858 itcm_i_12736 12737 carvacrol TCMID_I_3231 itcm_i_12737 12738 (2s,3r,4s,5s,6r)-2-ethoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 9815668 CHEMBL2059297 CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT13087 MOL012318 itcm_i_12738 12739 linolein, 2-mono- 43-82-1 [H][C@H](/C=C/[C@H](C)C(C)C)[C@@]4([H])CC[C@@]3([H])/C2=C/C[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@@]34C 0 SMIT05810 MOL003791 itcm_i_12739 12740 cistamin SMIT18506 TCMID_I_24039 itcm_i_12740 12741 ganoderenic acid i 120462-49-9 C/C(=C/C(=O)CC(C)C(=O)O)C1CC(O)C2(C)/C4=C(C(=O)CC12C)/C3(C)CCC(O)C(C)(C)C3CC4=O 0 SMIT12109 MOL011178 itcm_i_12741 12743 isobetanin_qt O=C(O)/C3=C/C(=C\C=[N+]\2c1cc(O)c(O)cc1CC2C(=O)O)CC(C(=O)O)N3 1 SMIT08238 MOL006662 itcm_i_12743 12744 26-o-beta-d-glucopyranosyl-3beta,26-dihydroxy-choleslen-16,22-dioxo-3-o-alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranoside 23304402 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4(C(C3)CCC5C4CC[C@]6(C5CC(=O)C6C(C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O)O)O)O 0 SMIT01205 TCMID_I_25693 MOL009448 itcm_i_12744 12745 linderoxide 17910-10-0 12311268 C[C@@]12CC3=C(C[C@H]1C(=C)[C@@H]4[C@H]2C4)C(=CO3)COC CC12CC3=C(CC1C(=C)C4C2C4)C(=CO3)COC 1 SMIT00311 TCMID_I_24062 MOL010914 itcm_i_12745 12746 dan-shexinkum d Cc1cccc4c1ccc3c(=O)c2c(OC[C@H](C)C2(C)CO)c(=O)c34 2 SMIT08599 MOL007093 itcm_i_12746 12747 4-[(e)-3-ethoxyprop-1-enyl]-2-methoxyphenol 13436179 CCOC/C=C/C1=CC(=C(C=C1)O)OC 1 SMIT12971 MOL012177 itcm_i_12747 12748 uracil TCMID_I_22221 MOL001744 itcm_i_12748 12749 senkyunolide-f 94530-84-4 11241196 CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)O CCC(C=C1C2=C(C=CCC2)C(=O)O1)O 0 SMIT04447 MOL002146 itcm_i_12749 12750 abrusoside a 124962-06-7 6857683 CHEMBL471718 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C 0 SMIT13986 TCMID_I_31 MOL013320 itcm_i_12750 12751 japonicin b SMIT16104 TCMID_I_11815 itcm_i_12751 12752 picropodophyllone 477-48-5 3083574 CHEMBL82303 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 2 SMIT04079 TCMID_I_17327 MOL001708 itcm_i_12752 12753 np02140176-39-na SMIT16951 TCMID_I_15842 itcm_i_12753 12754 6,8-di-c-glucosylapigenin 3084407 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT08861 TCMID_I_30439 MOL007422 itcm_i_12754 12755 vitxicarpin 479-91-4 5315263 CHEMBL452767 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O 3 SMIT18780 TCMID_I_25129 itcm_i_12755 12756 croton resin SMIT02219 TCMID_I_24631 itcm_i_12756 12757 4-stearylmorpholine 16528-77-1 85475 CCCCCCCCCCCCCCCCCCN1CCOCC1 CCCCCCCCCCCCCCCCCCN1CCOCC1 0 SMIT05226 MOL003092 itcm_i_12757 12758 capric acid 334-48-5 2969 CHEMBL107498 CCCCCCCCCC(=O)O CCCCCCCCCC(=O)O 0 SMIT02660 TCMID_I_3138 itcm_i_12758 12759 rubicoumaric acid 5377693 CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C(=O)O)CO CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C(=O)O)CO 1 cf_4545 TCMID_I_25003 itcm_i_12759 12760 2,2-dimethylchroman-6-carboxylic acid 2039-47-6 222064 CHEMBL61004 CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C 1 SMIT09001 MOL007598 itcm_i_12760 12761 safrol 94-59-7 5144 CHEMBL242273 C=CCC1=CC2=C(C=C1)OCO2 C=CCC1=CC2=C(C=C1)OCO2 1 SMIT02847 MOL000199 itcm_i_12761 12762 (1r,3as,8ar)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol 87827-55-2 15934381 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1 CC(C)C1=CC2C(CCC2(C)O)C(=C)CC1 0 SMIT03343 MOL000824 itcm_i_12762 12763 Α-neoclovene 15973057 CC1=CCC[C@@]2([C@]13CC[C@@H]2C(C3)(C)C)C 0 SMIT16821 TCMID_I_15360 itcm_i_12763 12764 (3beta,14alpha)-3-o-beta-d-glucopyranosyl-(1-2)-[beta-d-xylopyranosyl-(1-3)]-beta-d-glucopyranosyl-(1-4)-beta-d-galacopyranosyl-yamogenin CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11452 MOL010399 itcm_i_12764 12765 borneol-2-o-α-l-arabinofuranosyl(1->6)-β-d-glucopyranoside CC1(C)[C@H]4CC[C@]1(C)[C@H](O[C@@H]3O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)C4 0 cf_4078 itcm_i_12765 12766 isoshyobunone 21698-46-4 5318673 CHEMBL1814554 CC(C)[C@@H]1CC[C@@](C(=C(C)C)C1=O)(C)C=C CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C 0 SMIT05615 TCMID_I_11710 MOL003563 itcm_i_12766 12767 olivil 2955-23-9 5273570 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O 2 SMIT05438 TCMID_I_29883 MOL003355|MOL004367 itcm_i_12767 12768 glycyrrhiza flavonol a 197304-01-1 5317765 CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C 3 SMIT06832 MOL005008 itcm_i_12768 12769 (2e,4e,6e,8z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol 68-26-8 445354 CHEMBL986 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C 0 SMIT11335 MOL010276 itcm_i_12769 12770 curcolactone COc2cc(/C=C\C(O)=C/C(=O)CCc1ccc(O)c(OC)c1)ccc2O 2 SMIT06196 MOL004241 itcm_i_12770 12771 cuminol 536-60-7 325 CHEMBL3183500 CC(C)C1=CC=C(C=C1)CO CC(C)C1=CC=C(C=C1)CO 1 SMIT05947 MOL003948 itcm_i_12771 12772 kudinoside j 15786206 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)C=CC5=C6C(C7(CCC6(CCC53C)C(=O)O7)C)(C)O)C)C 0 SMIT08128 TCMID_I_12302 MOL006523 itcm_i_12772 12773 gentirigeoside b 44422965 CHEMBL373433 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O CC1(C(C(CC(O1)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)O)O)C 0 SMIT05275 MOL003146 itcm_i_12773 12774 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromone C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11925 MOL010963 itcm_i_12774 12776 5-heptadec-12-enylresorcinol N=c2cc(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)C(=O)[C@@H]1O)c3ccccc23 1 SMIT07079 MOL005298 itcm_i_12776 12777 neocerotic acid,tricosyl ester CCCCCCCCCCCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCCCCCCCCC)=O 0 SMIT12513 MOL011642 itcm_i_12777 12778 kingiside 25406-67-1 12304884 C[C@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC(=O)O1)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT04139 TCMID_I_12225 MOL001776 itcm_i_12778 12779 dihydroxyphenethyl-beta-d-glucoside SMIT18603 TCMID_I_24399 itcm_i_12779 12780 dgl 6893-26-1 23327 CHEMBL76232 C(CC(=O)O)[C@H](C(=O)O)N C(CC(=O)O)C(C(=O)O)N 0 SMIT10755 MOL009658 itcm_i_12780 12781 mansumbinol 102848-62-4 12071383 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C4)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CC=C4)C)C)C 0 SMIT03538 MOL001060 itcm_i_12781 12782 benzyl 2-hydroxy-6-methoxybenzoate 24474-71-3 6430728 CHEMBL451295 COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O 2 SMIT12964 TCMID_I_2292 MOL012170 itcm_i_12782 12783 phenoxyacetone 621-87-4 69313 CC(=O)COC1=CC=CC=C1 CC(=O)COC1=CC=CC=C1 1 SMIT12946 MOL012148 itcm_i_12783 12784 docosanoate 5460660 CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT03008 MOL000399 itcm_i_12784 12785 isokuraramine 101665417 CN1C[C@@H](C[C@H](C1)C2=CC=CC(=O)N2)CO 1 SMIT16038 TCMID_I_11470 itcm_i_12785 12786 n-[(2s,3r)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide 10715163 CHEMBL3425986 CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)NC(=O)C)C3=CC(=C(C=C3)O)O 2 SMIT12552 MOL011681 itcm_i_12786 12787 tetrapanoside a C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09360 MOL008022 itcm_i_12787 12788 daucostero_qt 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT07564 MOL005869 itcm_i_12788 12789 eee 141-78-6 8857 CHEMBL14152 CCOC(=O)C CCOC(=O)C 0 SMIT03301 MOL000775 itcm_i_12789 12790 buq 590-90-9 111509 CC(=O)CCO CC(=O)CCO 0 SMIT07643 MOL005959 itcm_i_12790 12792 4',5-dihydroxyflavone 6665-67-4 165521 CHEMBL484662 C1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O C1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O 3 SMIT07973 MOL006331 itcm_i_12792 12793 acetate c-9 143-13-5 8918 CHEMBL2228457 CCCCCCCCCOC(=O)C CCCCCCCCCOC(=O)C 0 SMIT07617 MOL005927 itcm_i_12793 12794 leonuriside,b 222639-43-2 C[C@H]4O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H](OCCc1ccc(O)c(O)c1)[C@H]2O)[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]4O 1 SMIT03856 TCMID_I_28616 MOL001430 itcm_i_12794 12795 1-pinocamphone 11038 CC1C2CC(C2(C)C)CC1=O 0 SMIT02263 TCMID_I_24725 itcm_i_12795 12796 polyfuroside po6 CO[C@]8(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]7C[C@@]6(O)[C@H]5C/C=C\4C[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@@H]5CCC6(C)C7[C@@H]8C 0 SMIT17266 cf_5982 TCMID_I_17611 itcm_i_12796 12797 magnolol 528-43-8 72300 CHEMBL180920 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O 2 SMIT02857 TCMID_I_13381 MOL000210 itcm_i_12797 12798 protoporphyrin 553-12-8 4971 CHEMBL267548 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C 3 SMIT03309 TCMID_I_17970 MOL000783 itcm_i_12798 12799 2,3,5-trimethylnaphthalene 2245-38-7 16732 CC1=C2C=C(C(=CC2=CC=C1)C)C CC1=C2C=C(C(=CC2=CC=C1)C)C 2 SMIT09998 MOL008774 itcm_i_12799 12800 undeca-3,4-diene-2,10-dione 538547 CC(=O)CCCCC=C=CC(=O)C CC(=O)CCCCC=C=CC(=O)C 0 SMIT05526 MOL003463 itcm_i_12800 12801 pratensein 2284-31-3 5281803 CHEMBL252904 COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O 3 SMIT05476 TCMID_I_17751 MOL003398 itcm_i_12801 12802 (1s,4r)-1,4-dimethyltetralin 4175-54-6 138145 CC1CCC(C2=CC=CC=C12)C CC1CCC(C2=CC=CC=C12)C 1 SMIT11569 MOL010537 itcm_i_12802 12803 (z,e)-2-(2-butenylidene)-1,3,3-trimethyl-7-oxabicyclo[2,2,1]heptane C/C=C/C=C\1C(C)(C)[C@H]2CCC1(C)O2 0 SMIT13074 MOL012303 itcm_i_12803 12804 soyasapogenol e 6750-59-0 13632872 CHEMBL490989 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)O)C)C 0 SMIT10828 TCMID_I_20104 MOL009742 itcm_i_12804 12805 caryophyllene alcohol 472-97-9 11746218 CHEMBL3120650 C[C@@]12CCC[C@@](C1)([C@H]3CC([C@@H]3CC2)(C)C)O CC1(CC2C1CCC3(CCCC2(C3)O)C)C 0 SMIT03647 MOL001192|MOL013228 itcm_i_12805 12806 crotonside Nc1nc(=O)[nH]c2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O 2 SMIT04025 TCMID_I_30829 MOL001642 itcm_i_12806 12807 methyl allyl tetrasulfide 90195-83-8 525329 CSSSSCC=C CSSSSCC=C 0 SMIT09667 MOL008362 itcm_i_12807 12808 mannose TCMID_I_13500 itcm_i_12808 12809 4-acetylbenzoic acid 586-89-0 11470 CHEMBL130010 CC(=O)C1=CC=C(C=C1)C(=O)O CC(=O)C1=CC=C(C=C1)C(=O)O 1 SMIT07528 MOL005824 itcm_i_12809 12810 [(1s,2r,4s,4ar,5r,6s,8ar)-4-acetoxy-6-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (e)-2-methylbut-2-enoate 124961-69-9 6442460 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CC[C@@H](C13CO3)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 CC=C(C)C(=O)OCC12C(CCC(C13CO3)O)C(C(CC2OC(=O)C)C)(C)CCC4=CC(=O)OC4 0 SMIT09136 MOL007759 itcm_i_12810 12811 (2s)-5,7,2',3'-tetramethoxyflavanone 12135218 COC1=CC=CC(=C1OC)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)OC 2 SMIT17919 TCMID_I_21164 itcm_i_12811 12812 shiraiachrome b 124709-39-3 3081233 CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC 3 SMIT11397 TCMID_I_19820 MOL010341 itcm_i_12812 12813 pseudolaric acid f 636647 CHEMBL374201 CC1=CC[C@@]2([C@H]3CC[C@]2(CC1=O)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C CC1=CCC2(C3CCC2(CC1=O)C(=O)OC3(C)C=CC=C(C)C(=O)O)OC(=O)C 0 cf_5253 itcm_i_12813 12814 cylindrene 158204-49-0 190914 CHEMBL470669 CC(C)C1=C2CCC(C2=CC(=C1)C(=O)C)(C)O CC(C)C1=C2CCC(C2=CC(=C1)C(=O)C)(C)O 1 cf_451 TCMID_I_4544 itcm_i_12814 12815 beta-bisabolene 495-61-4 10104370 CHEMBL1077088 CC1=CC[C@H](CC1)C(=C)CCC=C(C)C CC1=CCC(CC1)C(=C)CCC=C(C)C 0 SMIT03454 TCMID_I_24070 MOL000968 itcm_i_12815 12816 oxidase 71464583 C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N 0 SMIT18393 TCMID_I_23586 itcm_i_12816 12817 ent-kauran-16Α,17-diol SMIT16184 TCMID_I_12164 itcm_i_12817 12818 5-o-caffeoyl quinic acid butyl ester 6481825 CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O 1 SMIT05227 cf_1993 TCMID_I_30711 MOL003093 itcm_i_12818 12819 tetradecanoic acid TCMID_I_23983 itcm_i_12819 12820 alloac 591-87-7 11584 CHEMBL1890774 CC(=O)OCC=C CC(=O)OCC=C 0 SMIT04785 MOL002567 itcm_i_12820 12821 3,3',5,5'-tetramethoxy-7,9'7',9-diepoxy-lignan-4,4'-di-o-Β-d-glucopyranoside COc3cc(/C=C/C(=O)O[C@@H]1CC(C)(O)C2[C@H](O)O/C=C\[C@@H]12)ccc3O 1 SMIT06087 MOL004115 itcm_i_12821 12822 10-gingerdione 79067-90-6 CCCCCCCCC/C(O)=C/C(=O)CCc1ccc(O)c(OC)c1 1 SMIT04684 TCMID_I_29275 MOL002454 itcm_i_12822 12823 bdf 7660-25-5 24310 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O C1C(C(C(C(O1)(CO)O)O)O)O 0 SMIT08743 MOL007275 itcm_i_12823 12824 paracetat 108-21-4 7915 CHEMBL1608674 CC(C)OC(=O)C CC(C)OC(=O)C 0 SMIT13976 MOL013308 itcm_i_12824 12825 skrofulein 6601-62-3 188323 CHEMBL348436 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC 3 SMIT08742 MOL007274 itcm_i_12825 12826 7-hydroxy-6-(2-hydroxyethyl)coumarin O=C(/C=C\c1ccc(O)cc1)\C2=C(O)\C(O)(O)\C4=C(C2=O)\[C@H]3O[C@H](CO)[C@H](O)[C@H](O)C3O4 1 SMIT08034 MOL006414 itcm_i_12826 12827 24-methylcholest-5-en-3belta-ol SMIT18883 TCMID_I_25502 itcm_i_12827 12828 tangshenoside iv_qt 129277-40-3 COc4cc(/C=C/Cc3c(/C=C/COC(=O)CC(C)(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)cc(OC)c(OC2OC(CO)C(O)C(O)C2O)c3OC)cc(OC)c4OC5OC(CO)C(O)C(O)C5O 2 SMIT09687 MOL008384 itcm_i_12828 12829 vestitone 66211-83-4 171769 CHEMBL1087009 COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O 2 SMIT05145 TCMID_I_22422 MOL003001 itcm_i_12829 12830 (s)-tryptophan-betaxanthin 136728070 C\1[C@H](NC(=C/C1=C\C=N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)O)C(=O)O C1C(NC(=CC1=CC=NC(CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)O)C(=O)O 2 SMIT08239 TCMID_I_29621 MOL006663 itcm_i_12830 12831 cyperolone 13741-46-3 5316283 CC(=C)[C@@H]1CC[C@]2(CC[C@@H]([C@]2(C1)C(=O)C)O)C CC(=C)C1CCC2(CCC(C2(C1)C(=O)C)O)C 0 SMIT06026 TCMID_I_4578 MOL004042 itcm_i_12831 12832 2,4-dimethylpentane 108-08-7 7907 CC(C)CC(C)C CC(C)CC(C)C 0 SMIT08986 MOL007577 itcm_i_12832 12833 goshuyuamide-ii 5317827 CNC1=CC=CC=C1C(=O)N2CCC3=C(C2)NC4=CC=CC=C34 3 SMIT02563 TCMID_I_25637 itcm_i_12833 12834 picein 530-14-3 92123 CHEMBL1512620 CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT04997 TCMID_I_17273 MOL002817 itcm_i_12834 12835 pinocarvone 30460-92-5 121719 CC1(C2CC1C(=C)C(=O)C2)C CC1(C2CC1C(=C)C(=O)C2)C 0 SMIT03586 TCMID_I_28727 MOL001116|MOL012613 itcm_i_12835 12836 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone 129145-50-2 14604077 CHEMBL590636 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)C 3 SMIT06710 MOL004863 itcm_i_12836 12837 taurohyodeoxycholic acid itcm_i_12837 12839 ginsenoside ro_qt 7518-22-1 10079497 CHEMBL1773982 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT06955 MOL005155 itcm_i_12839 12840 luteolin-4'-o-glucoside 6920-38-3 5319116 CHEMBL459822 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT16372 TCMID_I_13138 itcm_i_12840 12841 ceric acid 506-46-7 10469 CHEMBL464787 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03211 MOL000662 itcm_i_12841 12842 genkwanin 437-64-9 5281617 CHEMBL210635 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O 3 SMIT07313 TCMID_I_8288 MOL005573 itcm_i_12842 12843 desrhamnosyl isoacteoside 105471-98-5 5273567 CHEMBL518414 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O 2 SMIT02816 TCMID_I_27065 MOL000158 itcm_i_12843 12844 beta,beta-dimethylacrylalkannin 34539-65-6 442720 CHEMBL513640 CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C 1 SMIT18985 TCMID_I_25847 itcm_i_12844 12845 d-asparaginsaeure 1783-96-6 83887 CHEMBL29757 C([C@H](C(=O)O)N)C(=O)O C(C(C(=O)O)N)C(=O)O 0 SMIT11392 MOL010336 itcm_i_12845 12846 (+)-germacrene a1 23986-74-5 9548705 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C)/C 0 SMIT15530 TCMID_I_8341 itcm_i_12846 12847 des-o-methyllasiodiplodin 32885-82-8 14562695 C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 CC1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 1 SMIT09114 TCMID_I_5257 MOL007735 itcm_i_12847 12848 6-methoxy-2-[2-(3-methoxyphenyl)ethyl]chromone C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11543 MOL010500 itcm_i_12848 12849 2,4-xylylaldehyde 15764-16-6 61814 CC1=CC(=C(C=C1)C=O)C CC1=CC(=C(C=C1)C=O)C 1 SMIT09599 MOL008291 itcm_i_12849 12850 2,2,3-trimethylcyclopent-3-ene-1-carboxaldehyde 33843-21-9 6430801 CC1=CCC(C1(C)C)C=O CC1=CCC(C1(C)C)C=O 0 SMIT04461 MOL002164 itcm_i_12850 12851 sinoacutine 4090-18-0 821366 CHEMBL402782 CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC 1 SMIT04068 TCMID_I_25285 MOL001697|MOL001779 itcm_i_12851 12853 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone 877238-55-6 11674044 CHEMBL445667 COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O 2 SMIT10622 MOL009500 itcm_i_12853 12854 3Β-o-acetyl-mangiferolicacid SMIT14155 TCMID_I_462 itcm_i_12854 12855 ganodermic acid o 110241-21-9 CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)/C4=C(C(=O)CC12C)/C3(C)CCC(=O)C(C)(C)C3CC4=O)C(=O)O 0 SMIT12173 MOL011246 itcm_i_12855 12856 cis-2-(2-butan-one)-6-(2-hydroxybutyl)-piperidine CCC(=O)CC1CCC[C@H](C[C@@H](C)O)N1 0 SMIT13021 MOL012234 itcm_i_12856 12857 25-o-acetyl-7,8-didehydrocimigenol-3-Β-d-xyloside CC(=O)O[C@](C)(C)C1OC28O[C@@H]1CC(C)C2CC7(C)CCC56C/C(=C\C[C@@H]4C(C)(C)C(O[C@H]3OCC(O)C(C)C3O)CCC45C6)C7(C)C8O 0 SMIT12824 MOL012007 itcm_i_12857 12858 liconeolignan 82209-75-4 133867 CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C 3 SMIT06689 MOL004840 itcm_i_12858 12859 (3s,4s,5r,10s,13r,14r,17r)-3-hydroxy-4,10,13,14-tetramethyl-17-((r)-6-methyl-5-methyleneheptan-2-yl)-3,4,5,6,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one [C@@H]12[C@](C3=C(C(=O)C1)[C@]1([C@](CC3)([C@H](CC1)[C@@H](CCC(=C)C(C)C)C)C)C)(C)CC[C@@H]([C@H]2C)O SMIT07977 MOL006335 itcm_i_12859 12861 5-acetyl-7-hydroxy-2-methyl-chromone 4407-36-7 5315892 CHEMBL324794 C1=CC=C(C=C1)/C=C/CO C1=CC=C(C=C1)C=CCO 1 SMIT04522 MOL002239 itcm_i_12861 12862 3,5,7,2',6'-pentahydroxy flavone 92519-95-4 5320471 CHEMBL430423 C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT17132 TCMID_I_16835 itcm_i_12862 12863 5beta-stigmastane 4705-29-7 6857529 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C(C)C 0 SMIT11334 MOL010275 itcm_i_12863 12864 o-ethylnor-Γ-fagarine 105988-99-6 71333996 CCOC1=C2C=COC2=NC3=C1C=CC=C3OC CCOC1=C2C=COC2=NC3=C1C=CC=C3OC 3 SMIT07886 MOL006237 itcm_i_12864 12865 scirpusin a 69297-51-4 5458896 CHEMBL478595 C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 SMIT19558 TCMID_I_19516 MOL004578 itcm_i_12865 12866 clerodendrin 119738-57-7 5488004 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O 3 SMIT13997 MOL013333 itcm_i_12866 12867 cryptanshinone SMIT02016 TCMID_I_24123 itcm_i_12867 12869 (6r)-2,2,6-trimethylcyclohexan-1-one 106033-56-1 6999893 C[C@@H]1CCCC(C1=O)(C)C CC1CCCC(C1=O)(C)C 0 SMIT05558 MOL003499 itcm_i_12869 12871 ilekudinol a 10718549 CHEMBL492155 C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)C)O)O)C)C CC1CCC23CCC4(C5(CCC6C(=C)C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)C)C 0 SMIT08132 TCMID_I_10966 MOL006528 itcm_i_12871 12872 verminoside_qt 50932-19-9 12000883 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT04983 MOL002800 itcm_i_12872 12873 pjs-1_qt 14162-53-9 14189384 CHEMBL510111 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT05798 MOL003778 itcm_i_12873 12874 mustakone 24816380 CC1=CC(=O)C2C3C1C2(CC[C@H]3C(C)C)C CC1=CC(=O)C2C3C1C2(CCC3C(C)C)C 0 SMIT06045 MOL004065 itcm_i_12874 12875 isochlorogenic acid c 57378-72-0 6474309 CHEMBL177126 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT05251 TCMID_I_35243 MOL003118 itcm_i_12875 12876 pgr 4254-14-2 259994 C[C@H](CO)O CC(CO)O 0 SMIT04720 MOL002498 itcm_i_12876 12877 (-)-angelicoidenol-2-o-Β-d-glucopyranoside_qt COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09712 MOL008419 itcm_i_12877 12878 (1s,8'r)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 24181-77-9 442236 CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC 2 SMIT06171 MOL004210 itcm_i_12878 12879 Α-cadinol 481-34-5 10398656 CHEMBL486795 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT00633 TCMID_I_2857 MOL006288 itcm_i_12879 12880 ga70 131752273 CC12CCCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O CC12CCCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O 0 SMIT03797 TCMID_I_26378 MOL001359 itcm_i_12880 12881 cis-carveol 1197-06-4 330573 CC1=CC[C@H](C[C@H]1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 SMIT04326 TCMID_I_3234 MOL002002 itcm_i_12881 12882 methyl 11Α-hydroxytormentate 5319685 CC1CCC2(CCC3(C(=CC(C4C3(CCC5[C@@]4(CC(C(C5(C)C)O)O)C)C)O)C2C1(C)O)C)C(=O)OC 0 SMIT16647 TCMID_I_14515 itcm_i_12882 12883 madecassoside,acid C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT08780 TCMID_I_30242 MOL007319 itcm_i_12883 12884 sessilifoline a 929637-35-4 91885238 CC[C@@H]1[C@H]2CCC[C@H]3N4[C@@]2(O3)[C@H](C[C@H]4[C@@H]5C[C@@H](C(=O)O5)C)[C@@H]6[C@H]1OC(=O)[C@@H]6C CCC1C2CCCC3N4C2(O3)C(CC4C5CC(C(=O)O5)C)C6C1OC(=O)C6C 0 SMIT10552 MOL009421 itcm_i_12884 12885 emodin-6-glucoside 22297291 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT04527 TCMID_I_30947 MOL002247 itcm_i_12885 12886 lucidumosides b CCCCCCCCCCCC(=O)O[C@@]34[C@H](OC(C)=O)[C@@H](C)[C@@]2(O)C(/C=C(CO)\C[C@]1(O)C(=O)/C(C)=C\[C@H]12)[C@@H]3C4(C)C 0 SMIT06999 TCMID_I_25558 MOL005207 itcm_i_12886 12887 (3r)-2,3,4,9-tetrahydro-1h-$b-carboline-3-carboxylic acid 6920043 C1[C@@H]([NH2+]CC2=C1C3=CC=CC=C3N2)C(=O)[O-] 2 SMIT09010 MOL007607 itcm_i_12887 12888 2-furancarboxylicacid 6919 CHEMBL1232797 C1=COC(=C1)C(=O)O 1 SMIT15423 TCMID_I_8011 itcm_i_12888 12889 rosenonolactone 508-71-4 11723309 C[C@]1(CC[C@@]2([C@@H](C1)C(=O)C[C@@H]3[C@]24CCC[C@@]3(C(=O)O4)C)C)C=C CC1(CCC2(C(C1)C(=O)CC3C24CCCC3(C(=O)O4)C)C)C=C 0 SMIT06048 TCMID_I_18902 MOL004068 itcm_i_12889 12890 (2r,3s)-3-hydroxy-2-methylbutanoic acid 473-86-9 160471 CC(C(C)O)C(=O)O CC(C(C)O)C(=O)O 0 SMIT07044 MOL005259 itcm_i_12890 12891 glycerol monopalmitate 542-44-9 14900 CHEMBL1078140 CCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT12032 TCMID_I_38081 MOL011080 itcm_i_12891 12892 (4r)-p-menth-1-ene-7,8-diol 8-o-Β-d-glucopyra-noside 10758969 CC(C)([C@@H]1CCC(=CC1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 SMIT16464 TCMID_I_13753 itcm_i_12892 12893 purpurea glycoside b 19855-40-4 197988 C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)O)O CC1C(C(CC(O1)OC2C(OC(CC2OC3CC(C(C(O3)C)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CC(C8C9=CC(=O)OC9)O)O)C)C)C)O)O 0 SMIT09813 TCMID_I_18203 MOL008541 itcm_i_12893 12894 isobutyl Β-d-glucopyranoside 111068 CHEMBL3326716 CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT15995 TCMID_I_11272 itcm_i_12894 12895 23-epi-26-deoxyactein_qt CC7C[C@]2(OCC1(C)OC12)OC8CC6(C)C4CCC3[C@](C)(C)[C@@H](O)CCC35CC45CCC6(C)[C@@H]78 0 SMIT12811 MOL011991 itcm_i_12895 12896 Α－ionone 1076-38-6 54682930 CHEMBL301141 C1=CC=C2C(=C1)C(=CC(=O)O2)O C1=CC=C2C(=C1)C(=CC(=O)O2)O 2 SMIT05881 MOL003872 itcm_i_12896 12897 hmf 67-47-0 237332 CHEMBL185885 C1=C(OC(=C1)C=O)CO C1=C(OC(=C1)C=O)CO 1 SMIT03279 MOL000748 itcm_i_12897 12898 ginsenoside rh8 343780-69-8 85245726 CC(=CCCC(C)(C1CCC2(C1C(=O)CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(=O)CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C 0 SMIT13395 MOL012656 itcm_i_12898 12899 dihomolinolenic acid 17046-59-2 5312529 CHEMBL453991 CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O CCC=CCC=CCC=CCCCCCCCCCC(=O)O 0 SMIT05928 MOL003927 itcm_i_12899 12900 Α-amyrin stearate 102079536 CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)(C)C)C 0 SMIT14273 TCMID_I_1123 itcm_i_12900 12901 2,2,3,6-tetramethyl-alpha-propyl-cyclohexane 95851-08-4 22326187 CCCC(CCC1C(CCC(C1(C)C)C)C)O CCCC(CCC1C(CCC(C1(C)C)C)C)O 0 SMIT09905 MOL008662 itcm_i_12901 12902 zinc03978781 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT05178 MOL003036 itcm_i_12902 12903 trichloroicosylsilane 18733-57-8 87771 CCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl CCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl 0 SMIT11783 MOL010791 itcm_i_12903 12904 (1r)-1-[(2s,4ar,4bs,7r,8as)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]ethane-1,2-diol 5940-00-1 3037565 CHEMBL1076911 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C 0 SMIT06136 MOL004172 itcm_i_12904 12905 beta-sitosterol 3-o-glucoside_qt 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02766 MOL000088 itcm_i_12905 12906 bidentatoside,ii_qt 386253-62-9 CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(OC(C=O)OCC=O)C(C)(C)C1CCC23C)[C@H]4C5 0 SMIT13254 MOL012505 itcm_i_12906 12907 2,6-dimethoxy-4-prop-1-enylphenol 176439 CC=CC1=CC(=C(C(=C1)OC)O)OC CC=CC1=CC(=C(C(=C1)OC)O)OC 1 SMIT13978 MOL013311 itcm_i_12907 12908 o-acetyl-p-cresol 1450-72-2 15068 CHEMBL4444601 CC1=CC(=C(C=C1)O)C(=O)C CC1=CC(=C(C=C1)O)C(=O)C 1 SMIT03750 MOL001306 itcm_i_12908 12909 peroxide isomerase SMIT18424 TCMID_I_23729 itcm_i_12909 12910 Α-oxobisabolene C=C1/C=C(C)\CCC1[C@@H](C)CC/C=C(C)\C 0 SMIT03560 MOL001082 itcm_i_12910 12911 diosbulbine a SMIT02239 TCMID_I_24678 itcm_i_12911 12912 spongipregnoloside d 52931513 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6C(=O)C)OC)C)C)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(=O)C)OC)C)C)CO)O)O)O 0 cf_4225 TCMID_I_20217 itcm_i_12912 12913 crosatoside a 44259388 CC1[C@H](C([C@@H]([C@@H](O1)OC2[C@H](OC([C@H](C2O)O)CO)OC3=C(C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)OC)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)OC)CO)O)O)O)O)O 3 SMIT03843 TCMID_I_39311 MOL001412 itcm_i_12913 12914 isoflavone formononeline SMIT18451 TCMID_I_23848 itcm_i_12914 12915 ergosta-4,6,8(14),22-tetraen-3-one 19254-69-4 6441416 CHEMBL3588948 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C 0 cf_4924 TCMID_I_7246 itcm_i_12915 12916 ()-2-carene 1415-99-2 98862 CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=CC=C3Cl CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=CC=C3Cl 4 SMIT02823 MOL000168 itcm_i_12916 12917 3-o-caffeoylquinic acid methyl ester 6476139 CHEMBL416955 COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O 1 cf_6471 TCMID_I_40048 itcm_i_12917 12918 heracleifolinoside e_qt CC(=O)OC[C@@H]6CC(C)[C@@H]5C4(C)CC[C@@]13CC12CCC(O)C(C)(C)[C@H]2C/C=C3/C4(C)C(O)[C@]5(O)O6.C[C@](C)(C)O 0 SMIT12851 MOL012037 itcm_i_12918 12919 (5r,8r,9r,10r,13r,14r)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one 102848-61-3 128179 C[C@]12CCC(=O)C([C@@H]1CCC3([C@@H]2CC[C@H]4C3(CC=C4)C)C)(C)C CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CC=C4)C)C)C 0 SMIT03494 MOL001012 itcm_i_12919 12920 loniceracetalide b_qt C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1C[C@H]2O[C@H](C)[C@H](C)O2 0 SMIT05255 MOL003122 itcm_i_12920 12921 蛋白贿 SMIT18371 TCMID_I_23465 itcm_i_12921 12922 4-hydroxybenzoic acid TCMID_I_32620 itcm_i_12922 12923 ziziphin 441957 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O 0 SMIT13658 TCMID_I_22994 MOL012943 itcm_i_12923 12924 kadsurin a. b 10022290 CHEMBL41463 C[C@@H]1[C@H](O[C@]2([C@@]1(C=C([C@H](C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 1 SMIT18553 TCMID_I_24216 itcm_i_12924 12925 gco 526-95-4 10690 CHEMBL464345 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O C(C(C(C(C(C(=O)O)O)O)O)O)O 0 SMIT08680 MOL007198 itcm_i_12925 12926 veratramide 1521-41-1 73705 CHEMBL505584 COC1=C(C=C(C=C1)C(=O)N)OC COC1=C(C=C(C=C1)C(=O)N)OC 1 SMIT08737 MOL007269 itcm_i_12926 12927 guiachrysine 102369790 CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@H]([C@@H]3O)[C@H]\6C[C@H]7[C@@]5(CC[N+]7(C/C6=C\CO)C)C8=CC=CC=C84)C9=C(CC2)C1=C(N9)C=CC=C1OC CCC1=C[N+]2=C(C=C1C3=CN4C5C(C3O)C6CC7C5(CC[N+]7(CC6=CCO)C)C8=CC=CC=C84)C9=C(CC2)C1=C(N9)C=CC=C1OC 4 cf_4061 TCMID_I_9076 itcm_i_12927 12928 dihydrocapsaicin 19408-84-5 107982 CHEMBL311158 CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT09935 TCMID_I_5552 MOL008698 itcm_i_12928 12929 pulsatiloside c 57539-70-5 171596 CHEMBL540943 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)O)O)O)CO)O)O)O 0 SMIT17377 cf_5814 TCMID_I_18183 itcm_i_12929 12930 achyranthoside c_qt 168009-90-3 CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@H](OC1OC(C(=O)O)C(O)C(O[C@@H](OCC(=O)O)C(O)C(=O)O)C1O)C(C)(C)C2CCC34C)[C@@H]5C6 0 SMIT13234 MOL012485 itcm_i_12930 12931 acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethyl]-1-decalinyl] ester 61263-49-8 21636178 CHEMBL517619 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C CC1CC(C2C(CCCC2(C1(CCC3=CC(=O)OC3)O)C)(C)C)OC(=O)C 0 SMIT12766 MOL011935 itcm_i_12931 12932 8-o-methylreyusi 37816-20-9 5319771 CHEMBL477720 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O 3 SMIT03067 TCMID_I_14705 MOL000468 itcm_i_12932 12933 maltose TCMID_I_13447 itcm_i_12933 12934 ginsenoside rb3 68406-26-8 12912363 CHEMBL507688 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT08321 cf_7001 MOL006753 itcm_i_12934 12936 (1r,5r,6r,7r)-3-allyl-6-(1,3-benzodioxol-5-yl)-1-methoxy-7-methylbicyclo[3.2.1]oct-2-ene-4,8-dione 10569137 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 1 SMIT12920 MOL012120 itcm_i_12936 12937 schizonepetoside b 5248526 CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C 0 SMIT12696 cf_3415 TCMID_I_19489 MOL011849 itcm_i_12937 12938 complanatoside a itcm_i_12938 12939 (2r,4ar,8ar)-2-methyldecalin 2958-76-1 94249 CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 0 SMIT03968 MOL001576 itcm_i_12939 12940 isomucronulatol-7,2'-di-o-glucosiole_qt COc4ccc([C@@H]2COc1cc(O)ccc1C2)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC 2 SMIT03042 MOL000440 itcm_i_12940 12941 acetal 105-57-7 7765 CHEMBL1338583 CCOC(C)OCC CCOC(C)OCC 0 SMIT07085 TCMID_I_108 MOL005306 itcm_i_12941 12942 9,17-octadecadienal (z) 56554-35-9 5365667 C=CCCCCCC/C=C\CCCCCCCC=O C=CCCCCCCC=CCCCCCCCC=O 0 SMIT03977 MOL001585 itcm_i_12942 12943 anacaridic acid b SMIT19086 TCMID_I_30593 itcm_i_12943 12944 caryophellene 87-44-5 5281515 CHEMBL445740 C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT13383 MOL012644 itcm_i_12944 12945 epoxycollinin 5317135 C/C(=C\COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/CCC3C(O3)(C)C 2 cf_3059 TCMID_I_7062 itcm_i_12945 12946 methyl icos-11-enoate 179215 102251 CCCCCCCCC=CCCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCC(=O)OC 0 SMIT10817 MOL009730 itcm_i_12946 12947 aplotaxene 10482-53-8 5352710 CC/C=C\C/C=C\C/C=C\CCCCCC=C CCC=CCC=CCC=CCCCCCC=C 0 cf_4259 TCMID_I_1525 itcm_i_12947 12948 4'-methyl-n-methylcoclaurine COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09883 TCMID_I_14585 MOL008628 itcm_i_12948 12949 phyllanthin 10351-88-9 358901 CHEMBL1253999 COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC 2 SMIT08374 TCMID_I_17201 MOL006812 itcm_i_12949 12950 2-methoxy-6-acetyl-7-methyljuglone 85122-21-0 158739 CHEMBL322776 CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O 1 SMIT16477 TCMID_I_13825 itcm_i_12950 12951 ajugamarin 78798-40-0 101277250 C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C 0 SMIT00713 TCMID_I_801 MOL007752 itcm_i_12951 12952 secocarotanal CC(C)C(=O)CC[C@]1(C)C/C=C(C=O)\CCC1=O 0 SMIT17638 cf_4202 TCMID_I_19592 itcm_i_12952 12953 5,7,8-trihydroxy-2-methyl-chromone 56100-43-7 5488208 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)O CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)O 2 SMIT13990 MOL013324 itcm_i_12953 12954 capillarin 3570-28-3 3083811 CHEMBL479330 CC#CCC1=CC2=CC=CC=C2C(=O)O1 CC#CCC1=CC2=CC=CC=C2C(=O)O1 2 SMIT06912 TCMID_I_3117 MOL005109 itcm_i_12954 12955 1-chloro-4-mesyl-benzene 98-57-7 7395 CHEMBL1863623 CS(=O)(=O)C1=CC=C(C=C1)Cl CS(=O)(=O)C1=CC=C(C=C1)Cl 1 SMIT13595 MOL012869 itcm_i_12955 12956 ?-stigmast-3-Β-d-glucopyranowide SMIT18333 TCMID_I_23328 itcm_i_12956 12957 3-o-(3-methyl-2-butenoyl) derivative CO[C@](C)(CO)c1ccc(C)cc1OC(=O)/C=C(C)\C 1 SMIT03142 MOL000581 itcm_i_12957 12958 3Β-[(o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribo-pyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranosyl)oxy]-21Α-hy-droxyolean-12-en-28-oicacido-Α-l-rhamno-pyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranosyl ester SMIT15632 TCMID_I_8726 itcm_i_12958 12959 5,6-epoxy-24(r)-methylcholesta-7,22-dien-3Β-ol 100938000 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C 0 SMIT15291 TCMID_I_7172 itcm_i_12959 12961 aractylenolide ii 73069-14-4 14448070 CHEMBL485805 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C 0 SMIT02830 TCMID_I_26928 MOL000180 itcm_i_12961 12963 licoricesaponin b2 13457498 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT16286 cf_2382 TCMID_I_12778 itcm_i_12963 12964 ilexoside b methyl ester COC6(C[C@]4(C)/C=C\C[C@@H]3[C@@]2(C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)[C@@H]2CC[C@]34C)C[C@]5(CC[C@@H](C)[C@@](C)(O)C5)C6=O 0 SMIT15936 cf_5127 TCMID_I_10980 itcm_i_12964 12965 isopropyl caprate 2311-59-3 16833 CCCCCCCCCC(=O)OC(C)C CCCCCCCCCC(=O)OC(C)C 0 SMIT08710 MOL007234 itcm_i_12965 12966 2-isopropyl-2,5-dimethyl-cyclohexanone 20144-44-9 543517 CC1CCC(C(=O)C1)(C)C(C)C CC1CCC(C(=O)C1)(C)C(C)C 0 SMIT12434 MOL011554 itcm_i_12966 12967 hernierin SMIT18667 TCMID_I_24633 itcm_i_12967 12968 3beta,23-dihydroxy-lup-20(29)-ene-28-o-alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl(1-6)-beta-d-glucopyranoside_qt C=C(C)C4CC[C@]5(O)CC[C@]3(C)[C@@H](CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT04313 MOL001984 itcm_i_12968 12969 adonilol SMIT02245 TCMID_I_24689 itcm_i_12969 12970 inositol-c SMIT19270 TCMID_I_31316 itcm_i_12970 12971 yadanzioside l 99132-97-5 6436225 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09425 TCMID_I_22855 MOL008097 itcm_i_12971 12972 neocapillene 10508-66-4 5320055 CCC#CC#CC1=CC=CC=C1 CCC#CC#CC1=CC=CC=C1 1 SMIT09385 TCMID_I_15346 MOL008051 itcm_i_12972 12973 anemarans a SMIT19586 itcm_i_12973 12974 (-)-vestitol 35878-41-2 182259 CHEMBL479145 COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O 2 SMIT05108 MOL002961 itcm_i_12974 12975 tetramericgallicacid SMIT17917 TCMID_I_21161 itcm_i_12975 12976 20-o-(2'e,4' e-decadienoyl)ingenol 11027470 CCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 SMIT14922 TCMID_I_4827 itcm_i_12976 12977 boc-d-tyr-oh 70642-86-3 1549481 CHEMBL302367 CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O 1 SMIT08801 MOL007347 itcm_i_12977 12978 isobavachin 31524-62-6 193679 CHEMBL491534 CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C 2 SMIT03048 TCMID_I_11245 MOL000448 itcm_i_12978 12979 ergosta-7,22-dien-2Β,3Α,9Α-triol [C@H]1([C@H](C[C@@]2([C@H](C1)CC=C1[C@@]2(CC[C@@]2([C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C(C)C)C)C)O)C)O)O SMIT12093 MOL011161 itcm_i_12979 12980 glaucoside,d CO[C@@H]9C[C@H](O[C@@H]8CO[C@@H](O[C@@H]7[C@@H](C)O[C@@H](OC4C/C3=C/C[C@@H]2C(=O)[C@@]16CO[C@]5(C)OC=[C+]1(CCC2[C@]3(C)C[C@@H]4O)[C@@H]56)C[C@H]7OC)C[C@H]8O)O[C@H](C)[C@H]9O 0 SMIT08435 TCMID_I_28539 MOL006895 itcm_i_12980 12981 12,13-dihydroxyeuparin CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09628 MOL008321 itcm_i_12981 12982 kushenol a 99217-63-7 44563121 CHEMBL455679 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C 2 SMIT08200 TCMID_I_12350 MOL006614 itcm_i_12982 12983 3-[2-sulfooxyimino-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid 6602379 C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 SMIT04587 MOL002324 itcm_i_12983 12984 2-isopropyl-8-methylphenanthrene-3,4-dione(r0-090680) 87112-49-0 135872 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3)C(C)C 2 SMIT16071 TCMID_I_11626 itcm_i_12984 12985 pterocarpine 524-97-0 1715306 CHEMBL242128 COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5 COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5 2 SMIT18547 TCMID_I_24181 MOL006638 itcm_i_12985 12986 isocorilagin 10077799 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O 3 SMIT08354 TCMID_I_11339 MOL006790 itcm_i_12986 12987 7,2'-dihydroxy-5,8-dimethoxyflavone COc2cc(O)c(OC)c3oc(c1ccccc1O)cc(=O)c23 3 SMIT13032 MOL012249 itcm_i_12987 12988 5-(3-buten-1-ynyl)-2,2'-bithienyl-5?methyl-acetate 5315563 CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C 2 SMIT14526 TCMID_I_2784 itcm_i_12988 12989 neozedoarondiol O=c3c(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34 3 SMIT06234 MOL004289 itcm_i_12989 12990 1,3-dihydroxy-2-methoxyanthraquinone 10383-63-8 146101 CHEMBL227588 COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT10617 TCMID_I_27512 MOL009493 itcm_i_12990 12991 5,10(15)-cadiene-4-ol C=C1CC[C@H](C(C)C)/C2=C/C(C)(C)CC[C@@H]12 0 SMIT05011 MOL002837 itcm_i_12991 12992 (5r)-menth-2-enone 1753-40-8 11205871 C[C@@H]1CC=C(C(=O)C1)C(C)C CC1CC=C(C(=O)C1)C(C)C 0 SMIT03680 MOL001231 itcm_i_12992 12993 mitirone SMIT02360 TCMID_I_24958 itcm_i_12993 12994 demethyl wedelolactone 6468-55-9 5489605 CHEMBL2089002 C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O 4 SMIT02436 TCMID_I_25145 itcm_i_12994 12995 thiarubrine a 63543-09-9 72386 CC#CC1=CC=C(SS1)C#CC#CC=C CC#CC1=CC=C(SS1)C#CC#CC=C 0 SMIT05297 TCMID_I_32059 MOL003173 itcm_i_12995 12996 achyranthoside e butyl dimethyl ester CCCCOC(=O)[C@H]7OC(O[C@@H]6CCC5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)C(O)C(O[C@H](OCC(=O)OC)C(=O)OC)C7O 0 SMIT13244 MOL012495 itcm_i_12996 12997 n-methylphenethylamine 589-08-2 11503 CHEMBL45763 CNCCC1=CC=CC=C1 CNCCC1=CC=CC=C1 1 SMIT06385 MOL004465 itcm_i_12997 12998 (2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1r,2r,4s)-1,2,4-trihydroxy-1,5-dimethylhexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one 137476-71-2 11799446 CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O CC(C)C(CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O)O 0 SMIT09286 MOL007943 itcm_i_12998 12999 5Β-hydro-8,11,13-abietatrien-6Α-ol SMIT15792 TCMID_I_9704 itcm_i_12999 13000 loganic acid_qt 22255-40-9 89640 CHEMBL1081585 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT03205 MOL000656 itcm_i_13000 13001 3-o-(2' e,4'z-decadienoyl)-20-o-acetylingenol 11145966 CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C 0 SMIT14916 TCMID_I_4821 itcm_i_13001 13002 jaligonic acid 51776-39-7 317501 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05813 TCMID_I_24116 MOL003794 itcm_i_13002 13003 lyc 502-65-8 446925 CHEMBL501174 CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C 0 SMIT11326 MOL010267 itcm_i_13003 13004 dmep 117-82-8 8344 CHEMBL1302251 COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC 1 SMIT11581 MOL010551 itcm_i_13004 13005 (s)-peucedanol CC(C)(O)C[C@@H](O)c2cc1ccc(=O)oc1cc2O 2 cf_5380 TCMID_I_17019 itcm_i_13005 13006 (d)-threitol 222285 CHEMBL349605 C([C@H]([C@H](CO)O)O)O 0 SMIT17935 TCMID_I_21323 itcm_i_13006 13007 3-epidehydrotumulosicacid 10005581 CHEMBL465312 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT15255 TCMID_I_6888 itcm_i_13007 13008 1-pentadecyne 765-13-9 69825 CCCCCCCCCCCCCC#C CCCCCCCCCCCCCC#C 0 SMIT07634 MOL005949 itcm_i_13008 13009 tetracosane 646-31-1 12592 CHEMBL4172502 CCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT04114 TCMID_I_24852 MOL001747 itcm_i_13009 13010 viscumneosideiii 118985-27-6 195287 COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O 2 SMIT02981 MOL000367 itcm_i_13010 13011 1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene 15693460 CHEMBL444998 COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC 2 SMIT07474 MOL005762 itcm_i_13011 13012 6'-o-(7Α-hydroxyswerosyloxy)loganin 11093859 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4C[C@H]5[C@H]([C@@H](OC=C5C(=O)O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=C)O)O)O)O 0 SMIT15915 TCMID_I_10734 itcm_i_13012 13013 globulol 489-41-8 12304985 CHEMBL2171207 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O CC1CCC2C1C3C(C3(C)C)CCC2(C)O 0 SMIT06343 TCMID_I_29776 MOL004419|MOL012340 itcm_i_13013 13014 lucidin primeveroside 29706-59-0 160180 CHEMBL521217 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O 2 SMIT07828 TCMID_I_13039 MOL006169 itcm_i_13014 13015 bletlol a CCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1 SMIT07482 MOL005770 itcm_i_13015 13016 columbin 546-97-4 188289 C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5 CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 1 SMIT05656 TCMID_I_3939 MOL003610 itcm_i_13016 13017 ganoderic acid y 86377-52-8 57397445 CHEMBL1915760 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12153 MOL011225 itcm_i_13017 13018 agrimonine 16129621 CHEMBL524674 C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT00244 TCMID_I_23826 MOL006341 itcm_i_13018 13019 15-mercapto-2-pentadecanone SCCCCCCCCCCCCCC(C)=O 0 SMIT13108 MOL012345 itcm_i_13019 13020 7-hydroxy-9-hydroxymethyl-3-oxo- C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT09059 MOL007672 itcm_i_13020 13021 cam 56-75-7 5959 CHEMBL130 C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] 1 SMIT02796 MOL000130 itcm_i_13021 13022 3Β,16Α,21Β,22Α,28-penahydroxyolean-12-ene-28-o-Β-d-xylopyranoside CC6(C)C[C@H]5/C3=C/C[C@H]2C1(C)CCC(O)C(C)(C)C1CCC24CC34CC[C@]5(CO)C(O)C6O 0 SMIT12580 MOL011711 itcm_i_13022 13023 chrysin TCMID_I_3600 MOL002560 itcm_i_13023 13024 nishindaside 88204-92-6 COC4C[C@H]2C(O)/C=C(COC(=O)c1ccc(O)cc1)\[C@H]2C(O[C@@H]3OC(CO)C(O)C(O)C3O)O4 1 SMIT12760 TCMID_I_15619 MOL011920 itcm_i_13024 13025 (2r,3r)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone 20832634 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT08207 MOL006621 itcm_i_13025 13026 dmpec 117596-92-6 195226 COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC 3 SMIT11541 MOL010496 itcm_i_13026 13027 sipeimine 61825-98-7 442977 CHEMBL1623724 C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O 0 SMIT10694 TCMID_I_25284 MOL009582 itcm_i_13027 13028 4-hydroxy-1h-indole-3-carbaldehyde 81779-27-3 9815282 C1=CC2=C(C(=C1)O)C(=CN2)C=O C1=CC2=C(C(=C1)O)C(=CN2)C=O 2 SMIT04089 MOL001720 itcm_i_13028 13029 kuwanon f 71344-07-5 156149 CHEMBL4160223 CC(=CCCC1(C=CC2=CC(=C(C=C2O1)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C CC(=CCCC1(C=CC2=CC(=C(C=C2O1)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C 2 SMIT13429 TCMID_I_12380 MOL012694 itcm_i_13029 13030 methyl 2-cholropropenoate SMIT18887 TCMID_I_25513 itcm_i_13030 13031 (2r)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one 529-39-5 73607 CHEMBL495847 COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT14075 MOL013425 itcm_i_13031 13032 acetic acid [(1r,3r,4r,4as,8as)-4-hydroxy-4-[2-(2-keto-3-pyrrolin-3-yl)ethyl]-3,4a,8,8-tetramethyl-decalin-1-yl] ester 21609581 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CCNC3=O)O)(CCCC2(C)C)C)OC(=O)C 0 SMIT12767 MOL011937 itcm_i_13032 13033 deltonin (e) 441884 CHEMBL2207416 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 SMIT19159 TCMID_I_30852 itcm_i_13033 13034 3-beta-hydroxy-16alpha-acetoxy-lanosta-7,9(11),24-trien-21-oicacid itcm_i_13034 13035 psi-ionone 141-10-6 1757003 CHEMBL4469540 CC(=CCC/C(=C/C=C/C(=O)C)/C)C CC(=CCCC(=CC=CC(=O)C)C)C 0 SMIT12676 MOL011826 itcm_i_13035 13036 8-methoxy-9-hydroxythymol 3-o-tiglate C/C=C(C)/C(=O)Oc1cc(C)ccc1[C@](C)(CO)OC 1 SMIT16509 cf_4407 TCMID_I_13963 itcm_i_13036 13037 procyanidin a1 9872976 CHEMBL450916 C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 SMIT07539 MOL005839|MOL010491 itcm_i_13037 13038 isofagaridine 66804-20-4 177893 CHEMBL305942 C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5 4 SMIT06911 TCMID_I_11420 MOL005108 itcm_i_13038 13039 6,9,12-octadecatrienoic acid itcm_i_13039 13040 delbruline 5316482 CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)OC)COC 0 SMIT04673 cf_2302 TCMID_I_4998 MOL002437 itcm_i_13040 13041 isodihydrofutoquinol b 62499-71-2 44715837 CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC 1 SMIT12932 MOL012132 itcm_i_13041 13042 zinc01280365 64-85-7 6166 CHEMBL1498 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C 0 SMIT10065 MOL008846 itcm_i_13042 13043 7-methoxy-5,4'-dihydroxyflavanonol COc3cc(O)c2C(=O)CC(O)(c1ccc(O)cc1)Oc2c3 2 SMIT13422 MOL012686 itcm_i_13043 13044 alpha-cuparenol 21730-88-1 5316200 CC1=CC=C(C=C1)[C@@]2(CC[C@H](C2(C)C)O)C CC1=CC=C(C=C1)C2(CCC(C2(C)C)O)C 1 SMIT10192 TCMID_I_30837 MOL008994 itcm_i_13044 13045 epitaraxerol 20460-33-7 12443227 CHEMBL470462 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C 0 SMIT15271 TCMID_I_7024 itcm_i_13045 13046 12-benzoxydaphnetoxin SMIT01759 TCMID_I_23456 itcm_i_13046 13047 3-pyridol 109-00-2 7971 CHEMBL237847 C1=CC(=CN=C1)O C1=CC(=CN=C1)O 1 SMIT11281 MOL010219 itcm_i_13047 13049 labroda 2295-58-1 3362 CHEMBL1605835 CCC(=O)C1=C(C=C(C=C1O)O)O CCC(=O)C1=C(C=C(C=C1O)O)O 1 SMIT07590 MOL005897 itcm_i_13049 13050 suspensaside b C=C(C)/C1=C/C[C@](C)(O)CC1 0 SMIT05408 MOL003314 itcm_i_13050 13051 lignoceryl ferulate 14238617 CHEMBL4083004 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT00804 TCMID_I_12795 MOL011082 itcm_i_13051 13052 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanediol COc2cc(CC[C@H](O)C[C@H](O)CCc1ccccc1)ccc2O 2 cf_2562 TCMID_I_10449 itcm_i_13052 13053 rubroflavin 138749-63-0 135449289 CSC1=C(C(=CC(=C1)O)[S@@](=O)C)N=NC(=O)N CSC1=C(C(=CC(=C1)O)S(=O)C)N=NC(=O)N 1 SMIT13755 MOL013055 itcm_i_13053 13054 1-methoxy-(9r,10s)-epoxyheptadecan-4,6-diyn-3-one 71367524 CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CCOC 0 SMIT16497 TCMID_I_13915 itcm_i_13054 13055 syringetin 4423-37-4 5281953 CHEMBL489142 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT12480 TCMID_I_20545 MOL011604 itcm_i_13055 13056 cis-beta-farnesene 28973-97-9 5317319 CC(=CCC/C(=C\CCC(=C)C=C)/C)C CC(=CCCC(=CCCC(=C)C=C)C)C 0 SMIT03422 MOL000926 itcm_i_13056 13057 tectoruside 38784-73-5 5321783 CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC 1 SMIT05767 TCMID_I_20888 MOL003739 itcm_i_13057 13058 kansuiphorin a 135883-24-8 44576011 CHEMBL450760 CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C3(CC(C4(C2=O)C=C(C(C4(C1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC)(C)C 0 SMIT04807 cf_2520 TCMID_I_12141 MOL002594 itcm_i_13058 13059 kosamol v 38351420 CHEMBL3581358 CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)OC)O)C 2 SMIT16202 TCMID_I_12282 itcm_i_13059 13060 3-[(3r)-3-methyl-1-piperidyl]propylamine 25560-00-3 520211 CC1CCCCN1CCCN CC1CCCCN1CCCN 0 SMIT10851 MOL009767 itcm_i_13060 13061 l-ornithine itcm_i_13061 13062 sanjoinenine 107446-80-0 14729078 CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C(C)C CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C=CC3=CC=CC=C3)C(C)C 2 SMIT00466 cf_5166 TCMID_I_19274 MOL001539 itcm_i_13062 13063 cussosaponin c 366814-42-8 10975293 CHEMBL446867 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT14837 TCMID_I_4430 itcm_i_13063 13064 37417-41-7 37417-41-7 181526 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O 0 SMIT03271 MOL000733 itcm_i_13064 13065 arvenin i 65247-27-0 6441104 CHEMBL540114 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O 0 SMIT04985 TCMID_I_1825 MOL002803 itcm_i_13065 13066 (e)-4-[(1r)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one 79-76-5 5363741 CC(=O)/C=C/C1C(=C)CCCC1(C)C CC(=O)C=CC1C(=C)CCCC1(C)C 0 SMIT13945 MOL013267 itcm_i_13066 13067 (6z,10e,14e,18e)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene 7683-64-9 11975273 CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)/C)/C)C CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C 0 SMIT04627 MOL002372 itcm_i_13067 13068 dimethyl suberate 1732-09-8 15611 COC(=O)CCCCCCC(=O)OC COC(=O)CCCCCCC(=O)OC 0 SMIT08738 MOL007270 itcm_i_13068 13069 24-dehydrocholesterol 313-04-2 439577 CHEMBL455876 C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT13670 MOL012955 itcm_i_13069 13070 9-methylphenanthrene 883-20-5 13438 CC1=CC2=CC=CC=C2C3=CC=CC=C13 CC1=CC2=CC=CC=C2C3=CC=CC=C13 3 SMIT12894 MOL012089 itcm_i_13070 13071 licoleafol 11111496 C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)/CO CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)CO 2 cf_2379 TCMID_I_12774 itcm_i_13071 13072 (+)-14alpha-hydroxymatrine 15385683 C1C[C@H]2CN3[C@H](CC[C@H](C3=O)O)[C@@H]4[C@H]2N(C1)CCC4 C1CC2CN3C(CCC(C3=O)O)C4C2N(C1)CCC4 0 SMIT08165 TCMID_I_29805 MOL006561 itcm_i_13072 13073 apigenin-6,8-di-c-Β-d-galactoside CCC5O[C@@H](c3c(O)c(C1OCC(O)C(O)C1O)c(O)c4c(=O)cc(c2ccc(O)cc2)oc34)C(O)C(O)C5O 3 SMIT13846 MOL013154 itcm_i_13073 13074 spinacetin 3153-83-1 5321435 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O 3 SMIT06063 TCMID_I_20148 MOL004084 itcm_i_13074 13075 2,4,6-trimethylanisole 4028-66-4 77648 CC1=CC(=C(C(=C1)C)OC)C CC1=CC(=C(C(=C1)C)OC)C 1 SMIT07173 MOL005412 itcm_i_13075 13076 9-methylenefluorene 4425-82-5 78147 C=C1C2=CC=CC=C2C3=CC=CC=C13 C=C1C2=CC=CC=C2C3=CC=CC=C13 2 SMIT04239 MOL001891 itcm_i_13076 13077 quercetin,3-o-rutinoside 56764-99-9 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 3 SMIT02781 TCMID_I_28323 MOL000111 itcm_i_13077 13078 kanzonol e 15516846 CHEMBL4082883 CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C 3 SMIT06834 MOL005010 itcm_i_13078 13079 树脂样甙 SMIT18594 TCMID_I_24354 itcm_i_13079 13080 diketouncaric acid 70237-81-9 101316929 C[C@H]1[C@@H](CC[C@]2([C@@]1(C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5C(=O)C[C@]4([C@@]3(CC2)C)C)(C)C)C)O)C)C(=O)O CC1C(CCC2(C1(C3=CCC4C5(CCC(=O)C(C5C(=O)CC4(C3(CC2)C)C)(C)C)C)O)C)C(=O)O 0 cf_2640 itcm_i_13080 13081 onjisaponin g CC[C@H]%12O[C@H]%11O[C@H]%10[C@H](C[C@]9(C)[C@H]8C/C=C\7[C@@H]1CC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](C)[C@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@H](O)[C@H]3O[C@@H]6O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]6O)CC[C@@]7(CO)[C@]8(C)CC[C@H]9[C@]%10(C)C(=O)O)O[C@@H]%11[C@@H](O)[C@@H]%12O 1 SMIT05451 cf_3786 TCMID_I_16097 MOL003369 itcm_i_13081 13082 2-nonenal 18829-56-6 5283335 CHEMBL450072 CCCCCC/C=C/C=O CCCCCCC=CC=O 0 SMIT09650 TCMID_I_33226 MOL008343 itcm_i_13082 13083 quercetin-7-rhamnoside C[C@@H]4O[C@@H](Oc3cc(O)c2c(=O)c(O)c(c1ccc(O)c(O)c1)oc2c3)[C@H](O)[C@@H](O)[C@H]4O 3 SMIT09217 MOL007860 itcm_i_13083 13084 imperialine-Β-n-oxide [C@H]12[C@H]([C@H]3[C@@H](C2)[C@H]2[C@H](CC3)[C@]([C@H]3[N@@](C2)(C[C@H](CC3)C)[O])(C)O)CC(=O)[C@@H]2[C@@]1(CC[C@@H](C2)O)C SMIT10697 MOL009585 itcm_i_13084 13085 calycosin-7-o-beta-d-glucopyranoside 20633-67-4 5318267 CHEMBL3289608 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT10442 TCMID_I_27572 MOL009289 itcm_i_13085 13086 29-hydroxyfriedelan-3-one 39903-21-4 14108943 CHEMBL516320 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)CO)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C 0 cf_7024 TCMID_I_27116 itcm_i_13086 13087 isoquercetin_qt 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT02771 MOL000100 itcm_i_13087 13088 1,2,3-tri-o-galloyl-beta-d-glucose 84415-91-8 5322038 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O 3 SMIT05668 TCMID_I_32107 MOL003628 itcm_i_13088 13089 5-ethoxy-2-hydroxy-3-[(8z)-tridec-8-en-1-yl][1,4]benzoquinone C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11962 TCMID_I_26150 MOL011003 itcm_i_13089 13090 (?-tetrahydrocoptisine 697545 C1CN2CC3=C(C[C@@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 2 SMIT17895 TCMID_I_21045 itcm_i_13090 13091 polyspirostanol po1 SMIT17281 TCMID_I_17662 itcm_i_13091 13092 ganosporelactone a 78384957 CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3=O)C)C(CC6C5(CCC(=O)C6(C)C)C)O)O)C CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3=O)C)C(CC6C5(CCC(=O)C6(C)C)C)O)O)C 0 SMIT12184 cf_3859 TCMID_I_8197 MOL011257 itcm_i_13092 13093 1,7-dihydroxy-3,9-dimethoxy pterocarpene 5316760 COC1=CC(=C2C(=C1)OCC3=C2OC4=CC(=CC(=C34)O)OC)O 3 SMIT03044 TCMID_I_5836 MOL000442 itcm_i_13093 13095 benzyl alpha-d-mannopyranoside 15548-45-5 10956572 CHEMBL1170453 C1=CC=C(C=C1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O 1 SMIT07862 MOL006205 itcm_i_13095 13096 kyna 492-27-3 3845 CHEMBL299155 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O 2 SMIT11764 MOL010768 itcm_i_13096 13097 alantolactone 546-43-0 72724 CHEMBL136356 C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C 0 SMIT02593 TCMID_I_25811 itcm_i_13097 13098 Γ-undecalactone 104-67-6 7714 CHEMBL195827 CCCCCCCC1CCC(=O)O1 0 SMIT18128 TCMID_I_22201 itcm_i_13098 13099 patchoulan 1,12-diol CC(C)CCNc1ncnc2c1ncn2[C@H]3O[C@H](C=O)[C@@H](O)[C@H]3O 2 SMIT07578 MOL005884 itcm_i_13099 13100 butyl-2-ethylhexyl phthalate 85-69-8 6818 CHEMBL3188746 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC 1 SMIT04792 MOL002575 itcm_i_13100 13101 thionine itcm_i_13101 13102 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one 11243539 CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC 2 SMIT09496 MOL008177 itcm_i_13102 13103 5-hydroxymethyl-6-endo-(3'-methoxy-4'-hydroxyphenyl)-8-oxa-bicyclo[3.2.1]-oct-3-en-2-one 5318288 COC1=C(C=CC(=C1)C2CC3C(=O)C=CC34C2(O4)CO)O 1 SMIT15887 cf_1466 TCMID_I_10488 itcm_i_13103 13104 Α-crocetin 27876-94-4 5281232 CHEMBL464792 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C 0 SMIT14798 TCMID_I_4244 itcm_i_13104 13105 3-butylidene-7-hydroxyphalide 93236-67-0 5281559 CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1 1 SMIT14534 TCMID_I_2796 itcm_i_13105 13106 l-aspargine SMIT01867 TCMID_I_23712 itcm_i_13106 13107 cis-piplartine 20069-09-4 643764 CHEMBL1456697 COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)N2CCC=CC2=O COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O 1 SMIT05020 MOL002848 itcm_i_13107 13108 notoginsenoside b 85185256 CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O 0 SMIT16935 TCMID_I_15810 itcm_i_13108 13110 yinyanghuo a 174391-72-1 5315393 CHEMBL462969 CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O 3 SMIT06310 cf_5958 TCMID_I_22892 MOL004382|MOL010368 itcm_i_13110 13111 (9s)-9-[(9r)-2-carboxy-4,5-dihydroxy-10-oxo-9h-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9h-anthracene-2-carboxylic acid 128-57-4 91440 CHEMBL445268 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT04549 MOL002274 itcm_i_13111 13112 dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone CCOC(=O)[C@]1(O)CCC(=O)O1 0 SMIT03289 TCMID_I_25922 MOL000759 itcm_i_13112 13113 20β,28-epoxy-28-hydroxytaraxasteran-3β-ol C[C@H]6[C@@H]5C3CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]24C[C@@]34CC[C@@]57CC[C@@]6(C)O[C@@H]7O 0 cf_6903 itcm_i_13113 13114 6-hydroxy-7-methoxy-2-(2-phenylethyl)chromone 10870187 COC1=C(C=C2C(=C1)OC(=CC2=O)CCC3=CC=CC=C3)O COC1=C(C=C2C(=C1)OC(=CC2=O)CCC3=CC=CC=C3)O 3 SMIT15880 TCMID_I_10440 itcm_i_13114 13115 hirsutin_qt 32221-58-2 COc5cc(O[C@@H]1O[C@H](CO)[C@@H](O)C[C@H]1O)c4cc(O[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)c(c3cc(OC)c(O)c(OC)c3)[o+]c4c5 3 SMIT10241 MOL009055 itcm_i_13115 13116 i-amyl acetate 123-92-2 31276 CHEMBL42013 CC(C)CCOC(=O)C CC(C)CCOC(=O)C 0 SMIT10926 MOL009844 itcm_i_13116 13117 glyasperins d 142561-10-2 480860 CHEMBL1563332 CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1OC)CC(CO2)C3=C(C=C(C=C3)O)O)OC)C 2 SMIT06662 MOL004812 itcm_i_13117 13118 punicacortein a 14035447 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H](CO)[C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O 3 SMIT17378 TCMID_I_18186 itcm_i_13118 13119 antak 112-30-1 8174 CHEMBL25363 CCCCCCCCCCO CCCCCCCCCCO 0 SMIT05567 MOL003508 itcm_i_13119 13120 3-o-Β-d-glueopyranosyl-(1?)glueopyranosyl-kaempferol [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1CC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)CC[C@H](O)CC 0 SMIT12360 MOL011474 itcm_i_13120 13121 (25r)-samogenin 3-o-Β-d-glucopyranosyl(1?)-Β-d-galactopyranoside 71726240 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)O)C)C)OC1 0 SMIT17552 TCMID_I_19216 itcm_i_13121 13122 6,8-bis(c-β-glucosyl)-apigenin,vicenin-2 23666-13-9 442664 CHEMBL1442950 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O 3 cf_2330 itcm_i_13122 13123 (e,e,e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide 5281152 CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C 0 SMIT18873 TCMID_I_25476 itcm_i_13123 13124 bisdehydroneotuberostemonine 160333-27-7 101675309 CC[C@@H]1[C@H]2CCCCN3C2=C(C=C3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 1 SMIT10516 MOL009377 itcm_i_13124 13125 benzene, 1-(2-butenyl)-2,3-dimethyl- 54340-85-1 5372817 C/C=C/CC1=CC=CC(=C1C)C CC=CCC1=CC=CC(=C1C)C 1 SMIT04219 MOL001866 itcm_i_13125 13126 9-(11)-fernene CC(C)C1CCCC4[C@]1(C)CC[C@]5(C)C/3CCC2C(C)(C)CCC[C@]2(C)C3=C\C[C@@]45C 0 SMIT04841 TCMID_I_30958 MOL002630|MOL002631 itcm_i_13126 13127 (1r)-6-methoxy-1,2-dimethyl-3,4-dihydro-1h-isoquinolin-7-ol 40091 C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O 1 SMIT10328 MOL009161 itcm_i_13127 13128 2-propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-d-glucopyranosyloxy)phenyl)-, (2e)- 5041-81-6 5318591 CHEMBL599763 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT10843 MOL009758 itcm_i_13128 13129 andromedotoxin 1030234 9548612 CHEMBL3085397 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O 0 SMIT06937 cf_4117 TCMID_I_1161 MOL005136 itcm_i_13129 13130 (5s,6s,7r,8s)-2-(2-phenylethyl)-6,7,8-trihy-droxy-5,6,7,8-tetrahydro-5-[2-(2-phenyl-ethyl)-7-hydroxy-chromonyl-6-oxy]-chromone(ah15) 5320527 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)O)OC4[C@H]([C@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O 5 SMIT17183 TCMID_I_17108 itcm_i_13130 13131 querceqin itcm_i_13131 13132 crategolicacid 11887403 C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C 0 SMIT14792 TCMID_I_4219 itcm_i_13132 13133 6-o-z-p-coumaroyl scandoside methyl ester 44584783 CHEMBL499411 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C\C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 SMIT14786 TCMID_I_4186 itcm_i_13133 13134 epianhydrobelachinal 10790466 CHEMBL451973 CC(=CCC/C(=C/C=C/C(=C/[C@H]1C[C@]23[C@H](CCCO[C@@H]2O1)/C(=C(/C)\C=O)/CC[C@]3(C)O)/C)/C)C CC(=CCCC(=CC=CC(=CC1CC23C(CCCOC2O1)C(=C(C)C=O)CCC3(C)O)C)C)C 0 SMIT05779 MOL003754 itcm_i_13134 13135 3,22-dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid 123914-44-3 195396 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C 0 SMIT06747 MOL004905 itcm_i_13135 13136 gentianal 53848-05-8 171304 CC1C2=CNC(=O)C(=C2CCO1)C=O CC1C2=CNC(=O)C(=C2CCO1)C=O 1 SMIT03202 TCMID_I_8293 MOL000653|MOL003142 itcm_i_13136 13137 m-acetoxyanisole 5451-83-2 138507 CC(=O)OC1=CC=CC(=C1)OC CC(=O)OC1=CC=CC(=C1)OC 1 SMIT13905 MOL013222 itcm_i_13137 13138 crotepoxide 20421-13-0 161314 CHEMBL1976475 CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 1 SMIT07190 MOL005431 itcm_i_13138 13139 glansreginin b 16104377 CC(C/C=C/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)[C@@H](CC(=O)O)O CC(CC=CC=C(C)C(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)C(CC(=O)O)O 0 SMIT10282 TCMID_I_27479 MOL009105 itcm_i_13139 13140 alpha-pineme SMIT18397 TCMID_I_23611 itcm_i_13140 13141 gibberellin glucoside i_qt COc4cc3c(=O)c2cc1OCOc1cc2c(=O)c3c(OC)c4OC 2 SMIT07036 MOL005251 itcm_i_13141 13142 euphornin a 90052-85-0 101831568 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)O)/C)O CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)O)C)O 1 SMIT14047 MOL013396 itcm_i_13142 13143 (2s,2's,3r,3'r,4r,4'r,5r,5'r)-2,2'-(((2s,3r,4r,5r,6r)-2-(((2r,3r,5r,6r)-6-(((2as,6ar,6bs,8as,8bs,9s,10r,11ar,12ar,12bs)-10-(3-(((2s,3r,4r,5s,6r)-6-ethyl-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)-3-methylbutyl)-2a,6a,8a,9,10-pentamethyloctadecahyd C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09848 MOL008585|MOL008586 itcm_i_13143 13144 1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol [P@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@H](O)CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O SMIT11361 MOL010302 itcm_i_13144 13145 7-tetradecene 10374-74-0 25209 CCCCCCC=CCCCCCC CCCCCCC=CCCCCCC 0 SMIT03671 MOL001221 itcm_i_13145 13146 panasinsanol a 80374-27-2 133454 C[C@]12CCC[C@@](C13CC([C@@H]3CC2)(C)C)(C)O CC1(CC23C1CCC2(CCCC3(C)O)C)C 0 cf_4681 TCMID_I_16577 itcm_i_13146 13147 cubebin 18423-69-3 117443 CHEMBL399831 C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 SMIT13874 TCMID_I_4305 MOL013187 itcm_i_13147 13148 bifidobacterium itcm_i_13148 13149 glyceron sinapate C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11684 MOL010676 itcm_i_13149 13150 cangoronine 138884-84-1 101616678 CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O CC1=C(C(=O)CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C=O)O 0 cf_7038 TCMID_I_3075 itcm_i_13150 13151 kuwanon v 89803-84-9 45485203 CHEMBL570609 CC1=C[C@@H]([C@@H]([C@H](C1)C2=CC=C(C=C2)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O 4 SMIT13442 MOL012708 itcm_i_13151 13152 5-hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one 21577373 CHEMBL258426 COC1=CC(=CC(=C1O)O)CCC(=O)CC(CCC2=CC(=C(C=C2)O)OC)O COC1=CC(=CC(=C1O)O)CCC(=O)CC(CCC2=CC(=C(C=C2)O)OC)O 2 SMIT15833 cf_5063 TCMID_I_10010 itcm_i_13152 13153 isopropylβ-d-apiofuranosyl-(1?)-Β-d-gluco-pyranoside 10316099 CHEMBL256538 CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O 0 SMIT16065 TCMID_I_11617 itcm_i_13153 13154 beta-carotene TCMID_I_23037 MOL002773 itcm_i_13154 13155 insensole oxide 90470329 C/C/1=C/CCC2(C(O2)CC3(CCC(O3)(C(CC1)O)C)C(C)C)C 0 SMIT18626 TCMID_I_24483 itcm_i_13155 13156 yinyanghuo e 174286-26-1 5315397 CC1(C=CC2=C(O1)C(=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C CC1(C=CC2=C(O1)C(=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C 3 SMIT06314 TCMID_I_22896 MOL004386 itcm_i_13156 13157 (+)-tetrandrine itcm_i_13157 13158 rhodomollein xiv 798558-84-6 21593933 C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H]([C@H]([C@@H](C3(C)C)O)O)[C@]([C@H]4[C@H]2[C@H]1CC4)(C)O)O)O)O)O CC1(C(C(C2C1(C(CC3(CC(C4C3C(C2(C)O)CC4)(C)O)O)O)O)O)O)C 0 SMIT17472 TCMID_I_18796 itcm_i_13158 13159 nardonoxide CC1(C)O[C@@]3(C)CC/C=C\2C(=O)/C=C\[C@@H]1[C@]23C 0 SMIT16811 cf_2477 TCMID_I_15265 itcm_i_13159 13161 2Α,3Β,23,19Α-tetrahydroxyurs-12-ene-28-oicacid-28-o-Β-d-xylopyranoside_qt OC(=O)[C@@]12CC[C@H]([C@@]([C@H]1C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(CC[C@H]1[C@@]3([C@H](C[C@@H]([C@@]1(C)CO)O)C)C)C)(C)O)C 0 SMIT12571 MOL011702 itcm_i_13161 13162 hodorine SMIT01707 TCMID_I_23335 itcm_i_13162 13163 leva 123-76-2 11579 CHEMBL1235931 CC(=O)CCC(=O)O CC(=O)CCC(=O)O 0 SMIT10814 MOL009727 itcm_i_13163 13164 zinc05223929 133-04-0 11869417 CHEMBL1572261 C1[C@@H]2[C@@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2 SMIT10931 MOL009849 itcm_i_13164 13165 mucrolidin 227471-20-7 14864716 CHEMBL3896842 CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(C)O)O)C CC(C)C1CCC2(C(CCC(C2C1O)(C)O)O)C 0 SMIT03237 TCMID_I_27000 MOL000692 itcm_i_13165 13166 nuciferin 475-83-2 10146 CHEMBL464529 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC 2 SMIT08692 MOL007213 itcm_i_13166 13167 mnk 112-12-9 8163 CHEMBL1236582 CCCCCCCCCC(=O)C CCCCCCCCCC(=O)C 0 SMIT03421 MOL000924 itcm_i_13167 13168 artoglasin a SMIT02078 TCMID_I_24298 itcm_i_13168 13169 (z)-calamenene 483-77-2 6429077 C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C CC1CCC(C2=C1C=CC(=C2)C)C(C)C 1 SMIT11910 MOL010947 itcm_i_13169 13170 magnograndiolide 92618-98-9 5319198 CHEMBL2206436 C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C2=C)O CC1(CCC2C(C3C1CCC3(C)O)OC(=O)C2=C)O 0 SMIT03177 TCMID_I_13368 MOL000622 itcm_i_13170 13171 aids045703 518-29-6 92122 CHEMBL97543 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 SMIT04315 MOL001988 itcm_i_13171 13172 8-methyl-5-isopropyl-6,8-nonadiene-2-one 54868-48-3 5319691 CC(C)C(CCC(=O)C)/C=C/C(=C)C CC(C)C(CCC(=O)C)C=CC(=C)C 0 SMIT16653 TCMID_I_14530 itcm_i_13172 13173 3-methylhexa-2,4-diene 130975-10-9 120063 CC=CC(=CC)C CC=CC(=CC)C 0 SMIT11759 MOL010763 itcm_i_13173 13175 picfeltarraegenin i 82145-63-9 343254 CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O 0 cf_3701 TCMID_I_17274 itcm_i_13175 13176 2-benzyl-4,6-dihydroxy benzoic acid-6-o-Β-d-glucopyranoside_qt C/C=C/C(C)=C\C=C\C(C)(C)C 0 SMIT08074 MOL006462 itcm_i_13176 13177 5,7,2',5'-tetramethoxyflavanone 12042886 COC1=CC(=C(C=C1)OC)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC(=C(C=C1)OC)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC 2 cf_1535 TCMID_I_21165 itcm_i_13177 13178 exceparl m-ol 112-62-9 5364509 CHEMBL465725 CCCCCCCC/C=C\CCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCC(=O)OC 0 SMIT04495 MOL002203 itcm_i_13178 13179 ceryl cerotate 10210-18-1 5315796 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT12012 TCMID_I_3436 MOL011057 itcm_i_13179 13180 gancaonin e 124596-89-0 480770 CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 2 cf_2342 TCMID_I_8137 itcm_i_13180 13181 Β-caryophyllene 18502770 C/C/1=C/CC(=C)[C@H]2CC([C@@H]2CC1)(C)C 0 SMIT14598 TCMID_I_3242 itcm_i_13181 13182 isorhamnetin-3-o-glucoside 5041-82-7 5318645 CHEMBL234316 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT13339 TCMID_I_11656 MOL012595 itcm_i_13182 13183 cyclo-(phe-tyr) 11438306 CHEMBL191426 C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O 2 SMIT14868 TCMID_I_4526 itcm_i_13183 13184 sanjoinine a 19526-09-1 5317387 CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C 2 SMIT03934 MOL001533 itcm_i_13184 13185 p-allyltoluene 3333-13-9 76851 CC1=CC=C(C=C1)CC=C CC1=CC=C(C=C1)CC=C 1 SMIT06376 MOL004455 itcm_i_13185 13186 taurine TCMID_I_20716 itcm_i_13186 13187 o-methylthymol 1076-56-8 14104 CHEMBL2424841 CC1=CC(=C(C=C1)C(C)C)OC CC1=CC(=C(C=C1)C(C)C)OC 1 SMIT03159 MOL000601 itcm_i_13187 13188 o-methyl domesticine 2565/1/7 197001 CHEMBL179440 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC 2 SMIT16598 TCMID_I_14325 itcm_i_13188 13189 vitexin-7-glucoside_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09793 MOL008511 itcm_i_13189 13190 5Β-cholanicacid 92276803 C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C 0 SMIT14650 TCMID_I_3575 itcm_i_13190 13191 9-ethyl-neo-paeoniaflorin a_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT08535 MOL007018 itcm_i_13191 13192 1-methyl-2-nonyl-4-quinolone 59443-02-6 5319811 CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT05967 MOL003972 itcm_i_13192 13193 cycleaneonine 116520-07-1 159552 CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC 4 SMIT04611 TCMID_I_4459 MOL002355 itcm_i_13193 13194 ethyl palmitelaidate 54546-22-4 5364759 CCCCCC/C=C/CCCCCCCC(=O)OCC CCCCCCC=CCCCCCCCC(=O)OCC 0 SMIT11697 MOL010691 itcm_i_13194 13195 1beta, 4beta, 7beta, 11-tetrahydroxyeudesmane CC(C)(O)[C@@]2(O)CC[C@@]1(C)[C@H](O)CC[C@](C)(O)[C@H]1C2 0 SMIT03226 TCMID_I_27011 MOL000681 itcm_i_13195 13196 3-(2-keto-3-methyl-but-3-enyl)-4,8-dimethoxy-carbostyril 11426211 CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)NC1=O)OC 2 SMIT09497 MOL008178 itcm_i_13196 13197 5Α-hydroxytriptonide 10384773 CHEMBL3358843 CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4(C2=O)O7)O)COC6=O)C 0 SMIT15924 TCMID_I_10814 itcm_i_13197 13198 5-phenyldodecane 2719-63-3 17630 CCCCCCCC(CCCC)C1=CC=CC=C1 CCCCCCCC(CCCC)C1=CC=CC=C1 1 cf_5460 TCMID_I_17094 MOL011570 itcm_i_13198 13199 2,4-nonadienal TCMID_I_15666 itcm_i_13199 13200 methyl heptadecanoate 1731-92-6 15609 CCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCC(=O)OC 0 SMIT02686 TCMID_I_7443 itcm_i_13200 13201 chimaphylin 482-70-2 101211 CHEMBL495277 CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C 1 SMIT03129 TCMID_I_3526 MOL000563 itcm_i_13201 13202 z,z-10,12-hexadecadien-1-ol acetate 5363372 CCC/C=C\C=C/CCCCCCCCCOC(=O)C CCCC=CC=CCCCCCCCCCOC(=O)C 0 SMIT07281 MOL005536 itcm_i_13202 13203 dibutyl terephthalate 1962-75-0 16066 CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC 1 SMIT12285 TCMID_I_32733 MOL011366 itcm_i_13203 13204 2,3-dihydrothiophene 1120-59-8 136880 C1CSC=C1 C1CSC=C1 0 SMIT06916 MOL005113 itcm_i_13204 13206 [(3s,4ar,6ar,6ar,6br,8ar,12s,12ar,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate 6426-43-3 13889352 CHEMBL1796000 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C 0 SMIT03154 MOL000596 itcm_i_13206 13207 cedrene 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT04485 TCMID_I_30208 MOL002190 itcm_i_13207 13208 30-norhederagenin-3-o-Β-d-glucosyl(1?)-Α-l-arabinopyranoside SMIT16910 TCMID_I_15745 itcm_i_13208 13209 5-hydroxymethyl-2-furoic acid, monotms 6338-41-6 6430475 C[Si](C)(C)OC(=O)C1=CC=C(O1)CO C[Si](C)(C)OC(=O)C1=CC=C(O1)CO 1 SMIT12239 MOL011317 itcm_i_13209 13210 quercetin-3-o-[Β-d-glucopyranosyl-(1?)-Β-d-galactopyranoside] 14185728 CHEMBL452919 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 SMIT17400 TCMID_I_18347 itcm_i_13210 13211 gypenoside xliv C1[C@H](C([C@@H]2[C@@H](C1)[C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO SMIT11028 TCMID_I_9152 MOL009948 itcm_i_13211 13212 d-serin 312-84-5 71077 CHEMBL285123 C([C@H](C(=O)O)N)O C(C(C(=O)O)N)O 0 SMIT02744 MOL000064 itcm_i_13212 13213 25-o-acetylcimigenol-3-o-beta-d-galactoyranoside CC(=O)O[C@](C)(C)C1OC28OC1CC(C)[C@H]2C7(C)CCC36CC35CC[C@H](OC4OC(CO)C(O)C(O)C4O)C(C)(C)[C@H]5CC[C@@H]6C7(C)C8O 0 SMIT12825 TCMID_I_29909 MOL012008 itcm_i_13213 13214 glyceryl linolenate ii 5317748 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC 0 cf_5992 TCMID_I_8814 itcm_i_13214 13215 upl 629-92-5 12401 CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCC 0 SMIT04004 MOL001619 itcm_i_13215 13217 (s)-camphor 464-48-2 444294 CHEMBL2252949 C[C@]12CC[C@H](C1(C)C)CC2=O CC1(C2CCC1(C(=O)C2)C)C 0 SMIT03215 MOL000669 itcm_i_13217 13218 isomeranzin 1088-17-1 473252 CHEMBL1718459 CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC 2 SMIT13995 TCMID_I_39519 MOL013331 itcm_i_13218 13219 6-methyl-7-(3-oxobutyl)-bicyclo[4,1,0]heptan-3-one 71363803 CC(=O)CCC1C2C1(CCC(=O)C2)C 0 SMIT01099 TCMID_I_14634 MOL004329 itcm_i_13219 13220 8-o-methylretusin 37816-20-9 5319771 CHEMBL477720 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O 3 SMIT05675 MOL003635 itcm_i_13220 13221 3,3-diethyl-4,5-dimethylhex-4-en-2-one C[C@H](C)C13CC[C@@](C)(O1)[C@@H]2CC[C@](C)(O)[C@H]2[C@@H]3O 0 SMIT05989 MOL003999 itcm_i_13221 13222 emodin-3-o-Β-d-glucopyranoside SMIT15239 TCMID_I_6778 itcm_i_13222 13223 oxoglaucine 5574-24-3 97662 CHEMBL470881 COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC 3 SMIT06180 TCMID_I_16328 MOL004222 itcm_i_13223 13224 pseudolaric acid g 10894737 CHEMBL222475 CC1=CC[C@@]2([C@H]3CC[C@]2(C[C@H]1O)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C CC1=CCC2(C3CCC2(CC1O)C(=O)OC3(C)C=CC=C(C)C(=O)O)OC(=O)C 0 cf_5254 itcm_i_13224 13225 a. axilliflor borb. SMIT18650 TCMID_I_24554 itcm_i_13225 13226 ammijin 27497-13-8 216283 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT04281 MOL001946 itcm_i_13226 13227 12beta-hydroxylcimigenol,3-o-alpha-l-arabinopyranoside CC[C@@H](CCC(C)[C@H]3CCC4C2CC(O)/C1=C/C(O)CCC1(C)C2CCC34C)C(C)C 0 SMIT12805 TCMID_I_29668 MOL011985 itcm_i_13227 13228 neotigogenin-3-o-α-l-rhamnopyranosyl(1->6)-β-d-glucopyranoside CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.C[C@H]1CC[C@@]7(OC1)O[C@H]6C[C@H]5[C@@H]4CC[C@@H]3C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CCC5(C)C6[C@@H]7C 0 cf_319 itcm_i_13228 13229 quercetin-3-o-(2'-galloyl)-beta-d-galacopyranoside 56552-82-0 6453359 CHEMBL505880 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 SMIT11240 MOL010170 itcm_i_13229 13230 l-phenylalaninosecologanin 101189142 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCN[C@@H](CC2=CC=CC=C2)C(=O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(C1CCNC(CC2=CC=CC=C2)C(=O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT17169 TCMID_I_17080 itcm_i_13230 13231 7-deoxy-8-epi-loganicacid 443332 C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT15000 TCMID_I_5188 itcm_i_13231 13233 junipen 475-20-7 1796220 CHEMBL519092 C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(C)C CC1(CCCC2(C3C1C(C2=C)CC3)C)C 0 SMIT08407 MOL006864 itcm_i_13233 13234 alpha-amyrin acetate 863-76-3 92842 CHEMBL471754 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C 0 SMIT00409 TCMID_I_23105 MOL000521 itcm_i_13234 13235 2,4-dimethyl-2,4-heptadienal 42452-48-2 5370090 CC/C=C(\C)/C=C(\C)/C=O CCC=C(C)C=C(C)C=O 0 SMIT05100 MOL002951 itcm_i_13235 13236 Α-acoradiene 28400-13-7 6428281 C[C@@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C CC1CCC(=C(C)C)C12CCC(=CC2)C 0 SMIT00727 TCMID_I_555 MOL008255 itcm_i_13236 13237 heracleifolinoside a CC7(C)O[C@@H]8OC(COCC(C5C(=O)C(O)C6(C)/C3=C/C[C@@H]2C(C)(C)C(OC1OCC(O)C(O)C1O)CCC24CC34CCC56C)CC(=O)[C@@H]7O)C(O)C(O)C8O 0 SMIT12842 MOL012028 itcm_i_13237 13238 bidentatoside,ii 386253-62-9 CC5(C)CC[C@]4(C(=O)O[C@H]1OC(CO)C(O)C(O)C1O)CCC37CC6CC2[C@](C)(C)C(OC(C=O)OCC=O)CCC2(C)C(C/C=C3/CC4C5)C67C 0 SMIT13253 TCMID_I_28017 MOL012504 itcm_i_13238 13239 khell 82-02-0 3828 CHEMBL44746 CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC 3 SMIT06040 MOL004058 itcm_i_13239 13240 1,6Α-dihydroxy-4Αh-1,10-secoeudesma-5(10),11(13)-dien-12,8Β-olide 50915268 C[C@@H](CCCO)C1=C(C[C@@H]2[C@H](C1)C(=C)C(=O)O2)CO 0 SMIT15131 TCMID_I_6113 itcm_i_13240 13241 3β,23-dihydroxy-lup-20(29)-ene-28-o-α-l-rhamnopyranosyl-(1->4)-β-d-glucopyranosyl-(1->6)-β-d-glucopyranoside C=C(C)[C@@H]7CC[C@]8(O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H](CC[C@H]5[C@@]4(C)CC[C@@]6(CO)[C@@H](C)[C@@H](O)CC[C@]56C)[C@@H]78 0 cf_560 itcm_i_13241 13242 norannuic acid 152135-59-6 71346437 CC1CCC(C2C1CCC(=C)C2O)C(=O)O CC1CCC(C2C1CCC(=C)C2O)C(=O)O 0 SMIT08843 MOL007396 itcm_i_13242 13243 loganic acid 22255-40-9 89640 CHEMBL1081585 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT03204 TCMID_I_23579 MOL000655 itcm_i_13243 13244 amyl cinnamate 3487-99-8 5355854 CCCCCOC(=O)/C=C/C1=CC=CC=C1 CCCCCOC(=O)C=CC1=CC=CC=C1 1 SMIT12976 MOL012182 itcm_i_13244 13246 (7s,8r,9s,10r,13s,14s,17z)-17-ethylidene-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione 10496532 C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4=CC(=O)CC[C@]34C)O)C 0 SMIT03500 MOL001019 itcm_i_13246 13247 kusunol 146808 CC1CCC=C2C1(CC(CC2)C(C)(C)O)C CC1CCC=C2C1(CC(CC2)C(C)(C)O)C 0 cf_1316 TCMID_I_12371 itcm_i_13247 13248 divaricataester,b C=C1C=C(C(OCC)=O)OC2=CC3=C(C[C@H](C(C)(C)O)O3)C(OC)=C12 1 SMIT12605 TCMID_I_27869 MOL011739 itcm_i_13248 13249 mimengoside b_qt CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT08258 MOL006686 itcm_i_13249 13250 sennoside c 37271-16-2 46173829 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO 4 SMIT04550 TCMID_I_19736 MOL002275 itcm_i_13250 13251 filixic acid 4482-83-1 197044 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O 1 SMIT04824 TCMID_I_30962 MOL002612 itcm_i_13251 13252 (3z,4s)-3-[2-[(1r,4as,5r,6r,8as)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one 5508-58-7 5318517 CHEMBL186141 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O 0 SMIT09548 MOL008232 itcm_i_13252 13253 nonadecene 18435-45-5 29075 CCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCC=C 0 SMIT03956 MOL001562 itcm_i_13253 13255 formic acid 64-18-6 284 CHEMBL116736 C(=O)O C(=O)O 0 SMIT02664 TCMID_I_7881 itcm_i_13255 13256 kaempferol 3-o-(6''-o-z-p-coumaroyl)-β-d-glucopyranoside O=C(/C=C\c1ccc(O)cc1)OCC5OC(Oc4c(c2ccc(O)cc2)oc3cc(O)cc(O)c3c4=O)C(O)C(O)C5O 4 cf_6917 itcm_i_13256 13257 delta7-stigmastenone-3 18069-96-0 5748344 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT01172 TCMID_I_23326 MOL008415 itcm_i_13257 13258 cpb5212-1492-2 11462191 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C)OC(=O)C 0 SMIT14789 TCMID_I_4205 itcm_i_13258 13259 trans-carane-cis 4-ol 38748-96-8 21116181 C[C@H]1C[C@@H]2[C@@H](C2(C)C)C[C@@H]1O CC1CC2C(C2(C)C)CC1O 0 SMIT10426 TCMID_I_27167 MOL009266 itcm_i_13259 13260 1,9-decadiyne 1720-38-3 74400 C#CCCCCCCC#C C#CCCCCCCC#C 0 SMIT05972 MOL003979 itcm_i_13260 13261 anacardic acid c C1(=C(C(=CC=C1)CCCCCCC/C=C\C/C=C/CCC)C(=O)O)O SMIT12007 MOL011052 itcm_i_13261 13262 Β-cyclocostunolide 442192 C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3 0 SMIT14845 TCMID_I_4485 itcm_i_13262 13263 decumbesterone a 100975967 CC([C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)C)O CC(C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(=C)C)O 0 SMIT09934 TCMID_I_4859 MOL008696 itcm_i_13263 13264 licorice-saponin h2 118441-85-3 12889143 C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06739 MOL004894 itcm_i_13264 13265 ganodermatriol 105300-28-5 21124247 C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12170 TCMID_I_27703 MOL011243 itcm_i_13265 13266 5,6-dioxocyclohexa-1,3-diene-1-carboxylic acid 90109-92-5 20154716 C1=CC(=O)C(=O)C(=C1)C(=O)O C1=CC(=O)C(=O)C(=C1)C(=O)O 0 SMIT12256 MOL011336 itcm_i_13266 13267 13-octadecenal 69820-24-2 5367670 CCCC/C=C/CCCCCCCCCCCC=O CCCCC=CCCCCCCCCCCCC=O 0 SMIT12522 MOL011651 itcm_i_13267 13268 fenchylacetate 13851-11-1 107217 CHEMBL3186375 CC(=O)OC1C(C2CCC1(C2)C)(C)C CC(=O)OC1C(C2CCC1(C2)C)(C)C 0 SMIT05659 MOL003614 itcm_i_13268 13269 (4r)-2-allyl-4-[(e)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone 11717379 CHEMBL526286 C/C(=C\C1=CC(=C(C=C1)O)OC)/[C@@]2(C=C(C(=O)C=C2OC)CC=C)OC 1 SMIT02951 MOL000327 itcm_i_13269 13270 cynanoside,q3 CO[C@@H]5C[C@@H](O[C@@H]4C/C3=C/CC2C(=O)C(O)(c1ccoc1C)CCC2[C@]3(C)C[C@H]4O)O[C@H](C)[C@H]5O[C@H]8C[C@H](O)[C@@H](O[C@@H]7C[C@H](OC)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](C)O7)CO8 1 SMIT08447 TCMID_I_30036 MOL006907 itcm_i_13270 13271 wilforic acid b 101707493 CC1=C2CC[C@H]3[C@]([C@@H]2C[C@@H](C1=O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C CC1=C2CCC3C(C2CC(C1=O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 cf_7103 TCMID_I_27089 itcm_i_13271 13272 (7s,8s,9s,10r,13s,14s,17r)-17-ethyl-7-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1h-cyclopenta[a]phenanthrene-3,16-dione 10711515 CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4=CC(=O)CC[C@]34C)O)C 0 SMIT03501 MOL001020 itcm_i_13272 13273 futokadsurin a 9548904 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT15427 TCMID_I_8036 itcm_i_13273 13274 oridonin 28957-04-2 5321010 CHEMBL1164920 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C 0 cf_2083 TCMID_I_16173 itcm_i_13274 13275 timosaponin b iii 142759-74-8 44575944 CHEMBL500730 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 SMIT06427 TCMID_I_40147 MOL004513 itcm_i_13275 13276 cardiospermin_qt O[C@@H](C(=C)CO)C#N SMIT12011 MOL011056 itcm_i_13276 13277 morroniside TCMID_I_14974 itcm_i_13277 13278 chrysophanol 481-74-3 10208 CHEMBL41092 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT02650 TCMID_I_23718 itcm_i_13278 13279 (-)-citronellal 1478991 443157 CHEMBL2426622 C[C@@H](CCC=C(C)C)CC=O CC(CCC=C(C)C)CC=O 0 SMIT03300 MOL000774 itcm_i_13279 13280 saroaspiden b OC1=C(CC2=C(O)C(=C(O)C(=C2O)C)C(=O)[C@@H](CC)C)C(=C(C(=O)C1(C)C)C(=O)C(C)C)O SMIT09221 MOL007864 itcm_i_13280 13281 2-methylbutyryloxy moiety C=C(OCC(C)(OC)c1ccc(C)cc1O)C(C)CC 1 SMIT03141 TCMID_I_26980 MOL000580 itcm_i_13281 13282 mukurozisaponin e 102316696 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O 0 SMIT18869 TCMID_I_25466 MOL013174 itcm_i_13282 13283 (1s,4as,6s,8ar)-1,6-dimethyldecalin 21718000 C[C@H]1CC[C@@H]2[C@H](CCC[C@H]2C1)C 0 SMIT10719 MOL009610 itcm_i_13283 13284 ethyl brevifolincarboxylate 107646-82-2 5487248 CHEMBL567077 CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O 2 SMIT06886 TCMID_I_33319 MOL005073 itcm_i_13284 13285 rhoeadine 2718-25-4 197775 CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3 2 SMIT03883 TCMID_I_18801 MOL001473 itcm_i_13285 13286 1-o-beta-d-glucopyranosylpaeonisuffrone CN8CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](COCCCCCCCC#Cc2cccc3C(=O)N(C1CCC(=O)NC1=O)Cc23)c4ccccc4)N5C(=O)[C@@H](NC(=O)c7cc6cc(C(P)(F)F)ccc6[nH]7)C8 4 SMIT08519 TCMID_I_29682 MOL006995 itcm_i_13286 13287 quercetin-3-rutinoside-7-glucoside 30311-61-6 10190763 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O 3 SMIT17402 TCMID_I_18376 itcm_i_13287 13288 ardisiacrispin b 1139-30-6 10441164 CHEMBL220982 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O 0 SMIT09626 TCMID_I_26147 MOL008318 itcm_i_13288 13289 2-methylheptan-3-one 13019-20-0 25611 CCCCC(=O)C(C)C CCCCC(=O)C(C)C 0 SMIT11597 MOL010568 itcm_i_13289 13290 triptotin b 100932462 CC(C)C1=C[C@@]2(C3=C(C1=O)CC[C@@H]4[C@@]3([C@@H](CC(=O)[C@@H]4CO)OO2)C)O CC(C)C1=CC2(C3=C(C1=O)CCC4C3(C(CC(=O)C4CO)OO2)C)O 0 SMIT18081 TCMID_I_22004 itcm_i_13290 13291 cucurbitine 6807-92-7 442634 C1CNC[C@]1(C(=O)O)N C1CNCC1(C(=O)O)N 0 SMIT11852 TCMID_I_4328 MOL010878 itcm_i_13291 13293 ohioensin-a 121353-47-7 442531 CHEMBL403093 C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 C1C2C3C(C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 3 SMIT10678 MOL009562 itcm_i_13293 13294 senkyunone 142182-61-4 91726743 CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(C)C 0 SMIT00487 TCMID_I_19730 MOL002151 itcm_i_13294 13295 cichoric acid TCMID_I_33208 itcm_i_13295 13296 cis-1,3-dimethylcyclohexane 638-04-0 252361 C[C@@H]1CCC[C@@H](C1)C CC1CCCC(C1)C 0 SMIT13075 MOL012304 itcm_i_13296 13297 Β-ionone 638014 CHEMBL559945 CC1=C(C(CCC1)(C)C)/C=C/C(=O)C 0 SMIT15960 TCMID_I_11120 itcm_i_13297 13298 ajugasterone b 21490-21-1 15813982 CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)CO CCC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(=C)CO 0 SMIT09147 cf_3403 TCMID_I_810 MOL007772 itcm_i_13298 13299 corticosterone TCMID_I_4096 itcm_i_13299 13300 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-h 21635825 CHEMBL503930 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT08141 MOL006537 itcm_i_13300 13301 delavine 98243-57-3 14240934 C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C 0 SMIT10690 TCMID_I_4995 MOL009575 itcm_i_13301 13302 scormin SMIT01898 TCMID_I_23803 itcm_i_13302 13303 salvianolic acid e 142998-46-7 86278266 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C(=CC3=CC(=C(C=C3)O)O)C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O 4 SMIT00973 cf_1881 TCMID_I_19190 MOL007139 itcm_i_13303 13304 hernandezine 6681-13-6 72343 CHEMBL504936 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC 4 SMIT10012 TCMID_I_9440 MOL008789 itcm_i_13304 13305 1-hydroxy-6-hydroxymethylanthracenequinone 44595036 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3)CO 2 SMIT10626 MOL009504 itcm_i_13305 13306 beta,4-bis(methylene)cyclohexaneethanol 29548-13-8 34627 C=C1CCC(CC1)C(=C)CO C=C1CCC(CC1)C(=C)CO 0 SMIT13162 MOL012408 itcm_i_13306 13307 leonurine hydrochloride itcm_i_13307 13308 leonuride(ajugol) 52949-83-4 6325127 CHEMBL3810218 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT10081 MOL008867 itcm_i_13308 13309 specnuezhenide TCMID_I_27292 itcm_i_13309 13310 chikusetsusaponin iii_qt 29845-71-4 46173930 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O)C 0 SMIT13577 MOL012849 itcm_i_13310 13311 [(4r,5r)-4,5-dihydroxy-1,1-dimethyl-5-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]hexyl] acetate 22033-96-1 11226211 CHEMBL3793792 CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O 0 SMIT09285 MOL007941 itcm_i_13311 13312 Α-spinasterol-Β-d-glucoside_qt C=C(C)/C1=C/C[C@](C)(O)CC1 0 SMIT07704 MOL006023 itcm_i_13312 13313 tanshiquinone a SMIT19481 TCMID_I_31948 itcm_i_13313 13314 epimedin a 110623-72-8 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2Oc3c(=O)c4c(cc(c(c4oc3c5ccc(cc5)OC)CC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)O)O)O)O 3 SMIT10079 TCMID_I_6958 MOL008865 itcm_i_13314 13315 1,2-dimethylcyclohexene 1674-10-8 15480 CC1=C(CCCC1)C CC1=C(CCCC1)C 0 SMIT11811 MOL010827 itcm_i_13315 13316 methyl 3, 4, 5-trimethoxycinnamate SMIT18417 TCMID_I_23705 itcm_i_13316 13317 wattoside c CO[C@@]8(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]7C[C@H]6[C@@H]5C/C=C\4C[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)C[C@@H](O)[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C 0 SMIT18207 cf_5985 TCMID_I_22634 itcm_i_13317 13318 6,7-dihydroxy-3,7-dimethyloct-2-enoic acid 54091496 CC(=CC(=O)O)CCC(C(C)(C)O)O CC(=CC(=O)O)CCC(C(C)(C)O)O 0 SMIT02756 TCMID_I_26941 MOL000078 itcm_i_13318 13319 2Α-hydroxyursolic acid 4547-24-4 6918774 CHEMBL391533 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O 0 SMIT11622 MOL010601|MOL012970 itcm_i_13319 13320 3-o-Β-d-glueopyranosyl CC/C=C\C=C/1\C=C(C(C)=O)/C(=[U])OC1 0 SMIT12362 MOL011476 itcm_i_13320 13321 daturameteloside g_qt C1CC[C@]2([C@@](C1=O)([C@@H]1[C@@H](C[C@@H]2O)[C@@H]2[C@](CC1)([C@H](CC2)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO)C)C)C)O SMIT12395 MOL011510 itcm_i_13321 13322 cembrene,c C/C1=C/C=C(C(C)C)\CC/C(C)=C\CC/C(C)=C/CC1 0 SMIT03717 TCMID_I_30299 MOL001270 itcm_i_13322 13323 chrysophanol-1-Β-gentiobioside 44463239 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O 2 SMIT14662 TCMID_I_3617 itcm_i_13323 13324 ecliptine SMIT01821 TCMID_I_23599 itcm_i_13324 13325 gancaonin x 101666683 CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C=C(C=C4)OC)O)C 2 SMIT15458 cf_2346 TCMID_I_8142 itcm_i_13325 13326 1-[4-(1-methyl-2-propenyl) phenyl]-ethanone C=CC(C)c1ccc(C(C)=O)cc1 1 SMIT13707 MOL013000 itcm_i_13326 13327 epiafzelechin 5-o-beta-d-glucopyranoside 94285-13-9 44257061 C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O 2 SMIT10247 MOL009064 itcm_i_13327 13328 picroside ii_qt 39012-20-9 3081484 COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O 1 SMIT04992 MOL002810|MOL002825 itcm_i_13328 13329 gaidic acid 629-56-1 5282743 CHEMBL4285532 CCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCC=CC(=O)O 0 SMIT07620 MOL005932 itcm_i_13329 13330 glv 298-12-4 760 CHEMBL1162545 C(=O)C(=O)O C(=O)C(=O)O 0 SMIT04884 MOL002686 itcm_i_13330 13331 2Α,3Α-dihydroxyursolic acid CC5CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CC(O)C(O)C(C)(C)[C@H]1CCC23C)[C@H]4C5C 0 SMIT13304 MOL012560 itcm_i_13331 13332 gypnoside v C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11070 TCMID_I_25600 MOL009991 itcm_i_13332 13333 Δ9-tetrahydrocannabinol 16078 CHEMBL465 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O 1 SMIT17893 TCMID_I_21043 itcm_i_13333 13334 octadecane,3-methyl 6561-44-0 110905 CCCCCCCCCCCCCCCC(C)CC CCCCCCCCCCCCCCCC(C)CC 0 SMIT07273 MOL005526 itcm_i_13334 13335 1-(2-furylmethyl)pyrrole-2-carbaldehyde 13788-32-4 529880 C1=CN(C(=C1)C=O)CC2=CC=CO2 C1=CN(C(=C1)C=O)CC2=CC=CO2 2 SMIT13118 MOL012355 itcm_i_13335 13336 1-butyl-4-methoxybenzene 18272-84-9 140362 CCCCC1=CC=C(C=C1)OC CCCCC1=CC=C(C=C1)OC 1 SMIT07171 MOL005410 itcm_i_13336 13337 n(-3alpha,7alpha-dihydroxy-5-beta-cholan-24-oyl)glycine itcm_i_13337 13338 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol 56684-87-8 10466989 CHEMBL450788 COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O 2 SMIT07200 MOL005444 itcm_i_13338 13339 (4r)-4-[(1z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene 25532-79-0 86597 CC1=CCC(CC1)C(=CCC=C(C)C)C CC1=CCC(CC1)C(=CCC=C(C)C)C 0 SMIT13572 MOL012844 itcm_i_13339 13340 qinghaosu i 82442-48-6 21632759 C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC=C([C@@H]3OC2=O)C CC1CCC2C3C1CC=C(C3OC2=O)C 0 SMIT08869 MOL007431 itcm_i_13340 13341 balsaminone b 10815442 CHEMBL463739 COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)OC6C(C(C(C(O6)CO)O)O)O 4 SMIT09859 MOL008597 itcm_i_13341 13342 3-ethyl-5-(2-ethylbutyl)octadecane 55282-12-7 292285 CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC 0 SMIT09982 MOL008750 itcm_i_13342 13344 majoroside 5319221 CC1=C2[C@@H](OC=C(C2C[C@@H]1O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C2C(CC1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT09160 TCMID_I_13399 MOL007787 itcm_i_13344 13345 neotussilagolactone 131751132 CC/C(=C/C(=O)OC1C=C(C\2C(C1=C)COC(=O)/C2=C\C)C(C)C)/C CCC(=CC(=O)OC1C=C(C2C(C1=C)COC(=O)C2=CC)C(C)C)C 0 cf_3722 TCMID_I_15461 itcm_i_13345 13346 7-[(2s)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione 479-18-5 3182 CHEMBL1752 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O 2 SMIT04072 MOL001701 itcm_i_13346 13347 quercetin 3-sambubioside 83048-35-5 5487635 CHEMBL455758 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT13355 MOL012614 itcm_i_13347 13348 kaempferol 3-gentiobioside itcm_i_13348 13349 sygringaresinol O=c3c(O)c(c1ccc(O)c(O)c1)oc4cc(O)c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c34 3 SMIT07668 MOL005987 itcm_i_13349 13350 (3s,6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol 545-24-4 12309493 CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C 0 SMIT09246 MOL007889 itcm_i_13350 13351 ginsenosidera2 100941543 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C 0 SMIT15570 TCMID_I_8420 itcm_i_13351 13352 buergerinin c 102153619 CO[C@@H]1C=C([C@H]2[C@H]1CC(=O)OC2)CO COC1C=C(C2C1CC(=O)OC2)CO 0 SMIT14512 cf_5679 TCMID_I_2704 itcm_i_13352 13353 levamfetamine 156-34-3 32893 CHEMBL19393 C[C@H](CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N 1 SMIT06387 MOL004467 itcm_i_13353 13354 Β-calacorene 50277-34-4 529621 CC1=CC2=C(C=C1)C(=C)CCC2C(C)C CC1=CC2=C(C=C1)C(=C)CCC2C(C)C 1 SMIT08962 MOL007552 itcm_i_13354 13355 d-friedoolean-14-en-3-one 514-07-8 92785 CHEMBL519077 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C 0 SMIT05548 MOL003487 itcm_i_13355 13356 2,8-dihydroxy-1,6-dimethyl-5-ethenyl-9,10-dihydrophenanthrene 71345525 CC1=CC(=C2CCC3=C(C2=C1C=C)C=CC(=C3C)O)O 2 SMIT09255 MOL007899 itcm_i_13356 13357 polyporusterone f 141360-93-2 44575603 CHEMBL479520 C[C@@H](C[C@H]([C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)C(C)C CC(C)C(C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O 0 SMIT17279 TCMID_I_17656 MOL000821 itcm_i_13357 13358 menthol-b 16666 CHEMBL470670 C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C 0 SMIT16468 TCMID_I_13768 itcm_i_13358 13360 (+)-ar-turumerone 11736067 CC1=CC=C(C=C1)[C@H](C)CC(=O)C=C(C)C 1 SMIT18114 TCMID_I_22108 itcm_i_13360 13361 notoginsenoside-fe 26787-78-0 33613 CHEMBL1082 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C 1 cf_7010 itcm_i_13361 13362 isorhamnetin-3-mono-beta-d-glucoside 482-36-0 5281643 CHEMBL251254 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT08729 TCMID_I_31374 MOL007260 itcm_i_13362 13363 lucidone a 97653-92-4 71453988 CHEMBL2203600 CC(=O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12210 cf_3889 TCMID_I_13042 MOL011287 itcm_i_13363 13364 kaempferol rhamnose 44258917 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=CC3=C2C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O 3 SMIT01241 TCMID_I_23789 MOL010962 itcm_i_13364 13365 puerarin xyloside ii 100990912 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 SMIT17369 TCMID_I_18169 itcm_i_13365 13366 delsoline 509-18-2 441727 CHEMBL1242534 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC 0 SMIT04642 TCMID_I_5034 MOL002390 itcm_i_13366 13367 morindin 60450-21-7 151621 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O 2 SMIT03264 TCMID_I_14965 MOL000726 itcm_i_13367 13368 3-beta-hydroxy-5-cholestene itcm_i_13368 13369 calarenepoxide CC[C@@]12C/C=C\[C@H]1CC[C@H]3C2CC[C@@H]4C(C)(C)[C@H](O)CC[C@]34C 0 SMIT06279 MOL004342 itcm_i_13369 13370 6-[(2s)-2,3-dihydroxy-3-methyl-butyl]-7-hydroxy-coumarin 20126-72-1 11149722 CC(C)([C@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O 2 SMIT13796 MOL013099 itcm_i_13370 13371 Δ-amyrin C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC(OCCCCC)OCCCCC 0 SMIT07768 MOL006093 itcm_i_13371 13372 0-, m-, p-cresol 2879 CHEMBL16645 CC1=CC=C(C=C1)O 1 SMIT18573 TCMID_I_24278 itcm_i_13372 13373 ardisianoside c 932018-29-6 16109780 CHEMBL268687 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9CC(CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)CO)O)O)O)O)O 0 SMIT11981 TCMID_I_26139 MOL011024 itcm_i_13373 13374 zingiberoside a3_qt 99661-97-9 C[C@H]1CC[C@@]5(OC1)OC[C@H]4[C@@H]3C/C=C\2C[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C)[C@@H]5C 0 SMIT04737 MOL002518 itcm_i_13374 13375 (?-zuonin a 338287 CHEMBL1980140 C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 SMIT18293 TCMID_I_23014 itcm_i_13375 13376 3-oxo-tirucallic,acid C/C(C)=C\CCC(C(=O)O)C1CC[C@]2(C)/C4=C(CC[C@@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 0 SMIT03710 TCMID_I_29075 MOL001263 itcm_i_13376 13377 ardisianoside k_qt 932018-37-6 [H][C@@]%10(O[C@@H]1C[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]9CO[C@@]([H])(O[C@H]7CC[C@@]2(C)[C@@]([H])(CC[C@]6(C)[C@]2([H])CCC5[C@]3([H])C[C@@](C)(CO)CC[C@]3(CO)[C@@H]4O[C@@H]4[C@]56C)C7(C)C)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)C[C@H]8O)[C@H]9O)O[C@@H](C)[C@H](C=C)C[C@H]%10O 0 SMIT11897 MOL010934 itcm_i_13377 13378 pingbeininoside_qt 131984-90-2 131458 C[C@H]([C@H]1CCC(CN1C)(C)O)[C@H]2[C@@H](C[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O CC(C1CCC(CN1C)(C)O)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O 0 SMIT11249 MOL010183 itcm_i_13378 13379 zizyberenalicacid 101936049 CHEMBL3962148 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C(=CC5(C)C)C=O)C)C)C(=O)O 0 SMIT18287 TCMID_I_22997 itcm_i_13379 13380 cobalt TCMID_I_32915 itcm_i_13380 13381 telocinobufagin 472-26-4 259991 CHEMBL463273 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O 1 SMIT07277 TCMID_I_20895 MOL005531 itcm_i_13381 13382 9-[(beta-d-glucopyranosyl-(1-6)-o-d-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methy-1h-naphthol[2,3-c]pyran-1-one CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT08076 TCMID_I_25683 MOL006464 itcm_i_13382 13383 diacetylacoritine 102025236 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)OC(=O)C)O)OC)OC)OC(=O)C)COC 1 SMIT01813 TCMID_I_23583 itcm_i_13383 13384 1,3-dimethoxy-5-(2-phenylethyl)benzene 78916-50-4 10538117 COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC 2 SMIT07476 MOL005764 itcm_i_13384 13385 3',6'-o,o-diacetylsaikosaponin b2 C/C(C)=C/CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]34C 0 SMIT06485 MOL004595 itcm_i_13385 13386 14-acetyltalatisamine O[C@]12[C@H]3[C@@H]4N(C[C@@]5([C@@H]([C@@]4([C@@H]4[C@H]1[C@H](OC(=O)C)[C@@H](C4)[C@H](OC)C2)[C@H](OC)CC5)C3)COC)CC SMIT04647 MOL002396 itcm_i_13386 13387 dysoanthraquinone 123758-94-1 COc4cc3c(=O)c2cc1OCOc1cc2c(=O)c3c(OC)c4OC 2 SMIT04073 TCMID_I_36085 MOL001702 itcm_i_13387 13390 patchoulene 2552-44-5 91746471 C[C@@H]1CCC2=C1C[C@@H]3CC[C@@]2(C3(C)C)C CC1CCC2=C1CC3CCC2(C3(C)C)C 0 SMIT02842 TCMID_I_30508 MOL000194|MOL004293 itcm_i_13390 13391 octadecane,6-methyl 10544-96-4 93065 CCCCCCCCCCCCC(C)CCCCC CCCCCCCCCCCCC(C)CCCCC 0 SMIT07274 MOL005527 itcm_i_13391 13392 clemastanin b 112747-98-5 10009802 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O 2 SMIT04197 MOL001844 itcm_i_13392 13393 sinenofuranol 91753767 CC1([C@H]2CCCC3CC[C@H]([C@@]3(C2)O1)CO)C CC1(C2CCCC3CCC(C3(C2)O1)CO)C 0 SMIT11554 TCMID_I_19909 MOL010517 itcm_i_13393 13394 glutamyl histidine 21435-29-0 9921875 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CCC(=O)O)N 1 SMIT05818 MOL003799 itcm_i_13394 13395 pedatisectine e 163181-57-5 5319784 CC1=CN=C(C=N1)C(C(C(CO)O)O)O CC1=CN=C(C=N1)C(C(C(CO)O)O)O 1 SMIT11097 MOL010018 itcm_i_13395 13396 codonolactone 73030-71-4 155948 CHEMBL486961 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C 0 SMIT18470 TCMID_I_23927 itcm_i_13396 13397 tbp 80094-39-9 31357 CHEMBL1371096 CCCCOP(=O)(OCCCC)OCCCC CCCCOP(=O)(OCCCC)OCCCC 0 SMIT07541 MOL005841 itcm_i_13397 13398 2-(4-hydroxyphenyl)ethyl acetate 58556-55-1 637753 CHEMBL3942157 CC(=O)OCCC1=CC=C(C=C1)O CC(=O)OCCC1=CC=C(C=C1)O 1 SMIT13754 MOL013052 itcm_i_13398 13399 (20s)-3Β,12Β,16Β,25-pentahydroxydammar-23-ene C/C(C)=C\CC[C@@H](C)[C@H]1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C 0 SMIT03614 MOL001146 itcm_i_13399 13400 neric acid 459-80-3 5275520 CHEMBL170190 CC(=CCC/C(=C/C(=O)O)/C)C CC(=CCCC(=CC(=O)O)C)C 0 SMIT13334 MOL012590 itcm_i_13400 13402 3,23-dihydroxy-12-oleanen-28-oic acid CC2(O)/C(O)=C(C(=O)/C=C/c1ccc(O)cc1)\C(=O)\C4=C2\C6C5/C(C(=O)/C=C\c3ccc(O)cc3)=C(O)\C(O)(O)C(=O)C(C4)[C@@H]56 2 SMIT07614 MOL005923|MOL005924 itcm_i_13402 13403 methyl n-nonanoate 1731-84-6 15606 CCCCCCCCC(=O)OC CCCCCCCCC(=O)OC 0 SMIT19570 TCMID_I_23725 itcm_i_13403 13404 cthd0233276-15 5316672 CSS/C=C\CS(=O)CC=C 0 SMIT14804 cf_1716 TCMID_I_4295 itcm_i_13404 13405 stigmasterol glucoside 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT06053 cf_6933 TCMID_I_33540 MOL004073 itcm_i_13405 13406 pectolinarin TCMID_I_16744 MOL005846 itcm_i_13406 13407 sinapine thiocyanate 7431-77-8 73554029 C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C=C1OC)O)OC.C(#N)[S-] C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1OC)O)OC.C(#N)[S-] 1 SMIT11687 MOL010681 itcm_i_13407 13408 [(1s,2s,4s)-1,7,7-trimethylnorbornan-2-yl] propanoate 2756-56-1 89306 CCC(=O)OC1CC2CCC1(C2(C)C)C CCC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT13158 MOL012403 itcm_i_13408 13409 vulgarin 3162-56-9 94253 CHEMBL1422618 C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C 0 SMIT07157 MOL005386 itcm_i_13409 13411 ginkgolid a 15291-75-5 21725806 CHEMBL2112174 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O 0 SMIT19211 TCMID_I_31034 MOL011058 itcm_i_13411 13412 limonianin 119309-02-3 14162621 CHEMBL465808 CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C 3 SMIT13444 MOL012710 itcm_i_13412 13413 quinquenoside l1 131751287 CC(=C)/C=C/CC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O CC(=C)C=CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O 0 cf_7008 itcm_i_13413 13414 1-phenylnaphthalene 605-02-7 11795 C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32 C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32 3 SMIT06240 MOL004296 itcm_i_13414 13415 oxycurcumenol O=c3c(O[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34 3 SMIT06236 MOL004291 itcm_i_13415 13416 dihydrocostus lactone C\1(=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C(=O)O2)C)/C)/C SMIT00308 TCMID_I_24193 MOL010830 itcm_i_13416 13417 kaempferol-3-o-Α-l-rhamnosyl(1?)-Β-d-glucoside_qt C=C[C@@H]1[C@H](CC(=O)OC)/C(C(=O)O)=C\O[C@H]1OO 0 SMIT07784 MOL006115 itcm_i_13417 13418 12-methoxy-6,8,11,13-abietatraen-11-ol 14827287 CC(C)C1=C(C(=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC 1 SMIT11078 TCMID_I_13818 MOL009999 itcm_i_13418 13419 picrotin 21416-53-5 442291 CHEMBL478523 C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O 0 SMIT05003 TCMID_I_17333 MOL002826 itcm_i_13419 13420 dahuribirin e 101117859 CC1([C@H](O[C@@]2(O1)C=CC3=C(O2)C=C4C(=C3OC[C@H](C(C)(C)O)O)C=CO4)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C CC1(C(OC2(O1)C=CC3=C(O2)C=C4C(=C3OCC(C(C)(C)O)O)C=CO4)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C 5 SMIT14884 TCMID_I_4600 itcm_i_13420 13421 cis,trans-1,6-dimethyl-spiro-[4,5]-decane C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10766 MOL009673 itcm_i_13421 13422 biochanin a TCMID_I_2384 itcm_i_13422 13423 h-met-h 63-68-3 6137 CHEMBL42336 CSCC[C@@H](C(=O)O)N CSCCC(C(=O)O)N 0 SMIT07204 MOL005449 itcm_i_13423 13424 7-dehydrosigmasterol [C@@H]1(C[C@H]2[C@](CC1)([C@@H]1C(=CC2)[C@H]2[C@@](CC1)(C)[C@H](CC2)[C@@H](C)CC[C@@H](C(C)C)CC)C)O SMIT01232 TCMID_I_25941 MOL006376 itcm_i_13424 13425 3-o-Β-(6-o-malonyl)-d-glucopyranoside C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09820 MOL008548 itcm_i_13425 13426 2-hydroxy-1-phenyl-1,4-pentadione COC(=O)/C1=C/O[C@@H](O)C2/C(CO)=C\[C@H](O)[C@H]12 0 SMIT07018 MOL005233 itcm_i_13426 13427 sibiricoside a 128820-35-9 46173928 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC 0 SMIT10844 MOL009759 itcm_i_13427 13428 syrionylglycerol-beta-syringaresinol [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)CO)OC1=C(C=C(C=C1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(=C(C(=C1)OC)O[C@@H](CO)[C@H](C1=CC(=C(C(=C1)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC)O)OC)OC)O)O SMIT00964 TCMID_I_30330 MOL004107 itcm_i_13428 13429 1-hydroxy-canthin-6-one 80787-59-3 86014459 C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3O C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3O 4 SMIT07943 MOL006300 itcm_i_13429 13430 vitamin-e 21590 14985 CHEMBL47 CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 1 SMIT08665 MOL007180 itcm_i_13430 13431 (2s)-2-(3,4-dihydroxyphenyl)-6-[(2e)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychroman-4-one 639465 CHEMBL223256 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C 2 SMIT08217 MOL006632 itcm_i_13431 13432 isobutyral 78-84-2 6561 CHEMBL1404017 CC(C)C=O CC(C)C=O 0 SMIT05489 MOL003416 itcm_i_13432 13433 tartaric acid 133-37-9 875 CHEMBL333714 C(C(C(=O)O)O)(C(=O)O)O C(C(C(=O)O)O)(C(=O)O)O 0 SMIT02614 TCMID_I_20699 itcm_i_13433 13434 niga-ichigoside f2 101652569 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT16854 TCMID_I_15531 itcm_i_13434 13435 (2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid 10743008 CHEMBL4097579 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C 0 SMIT02910 MOL000273 itcm_i_13435 13436 citronellyl formate 105-85-1 7778 CHEMBL3184928 CC(CCC=C(C)C)CCOC=O CC(CCC=C(C)C)CCOC=O 0 SMIT06879 MOL005063 itcm_i_13436 13437 vitertrifolin c SMIT19546 TCMID_I_32220 itcm_i_13437 13438 cinchonain 1a 85081-24-9 442675 CHEMBL251476 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O 3 SMIT13322 MOL012578 itcm_i_13438 13439 codopiloicacid 136945-75-0 178371 C1C(=NC=CO1)C(=O)O 0 SMIT14726 TCMID_I_3887 itcm_i_13439 13440 futomide SMIT01786 TCMID_I_23526 itcm_i_13440 13441 methoxyacetic acid,1-cyclopentylethyl ester COCC(=O)O[C@@H](C)C1CCCC1 0 SMIT12500 MOL011629 itcm_i_13441 13442 st5330591 604-32-0 2723613 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C 1 SMIT11292 MOL010230 itcm_i_13442 13443 1-cinnamoyl -11-methoxymeliacarpinin COC(=O)[C@@]6(OC)OCC79[C@@H](OC(=O)/C=C/c1ccccc1)C[C@@H](O)[C@@]8(C)CO[C@@H](C[C@@](O)(CC24[C@@H]5C[C@H]([C@@]2(C)OC)[C@@]3(O)/C=C\O[C@@]34O5)C67)[C@H]89 1 cf_3660 itcm_i_13443 13444 5'-methoxybilobetin 5319411 COC1=CC(=CC(=C1OC)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O COC1=CC(=CC(=C1OC)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O 6 SMIT16485 TCMID_I_13851 itcm_i_13444 13445 mallotusinic acid 66421-47-4 16131237 C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O 5 SMIT06884 cf_1665 TCMID_I_31480 MOL005070 itcm_i_13445 13446 nomilinicacid glucoside SMIT16873 TCMID_I_15648 itcm_i_13446 13447 periploside a CO[C@H]8C[C@H](O[C@H]7CC[C@@]1(C)/C(=C\C[C@@H]2[C@@H]1CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@@H](C)O[C@@H]4O[C@H](C)[C@H](O)[C@H](OC)[C@H]4O[C@@H]6O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]6O)C7)O[C@H](C)[C@H]8O[C@@H]9O[C@H](C)[C@H](O)[C@@H]%10OCC(=O)O[C@@H]9%10 0 cf_5625 TCMID_I_16948 itcm_i_13447 13448 kanziol C/C(C)=C\CCC(C)[C@]2(C)CC[C@]1(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC4 0 SMIT04812 MOL002599 itcm_i_13448 13449 z,z-2,5-pentadecadien-1-ol 5364952 CCCCCCCCC/C=C\C/C=C\CO CCCCCCCCCC=CCC=CCO 0 SMIT09642 MOL008335 itcm_i_13449 13450 3-hydroxy-12-ursen-28-oic acid 77-52-1 139292119 C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(C5(C)C)O)C)C)C2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O 0 SMIT09988 MOL008760 itcm_i_13450 13451 acetyl-m-xylene 89-74-7 6985 CHEMBL541939 CC1=CC(=C(C=C1)C(=O)C)C CC1=CC(=C(C=C1)C(=O)C)C 1 SMIT03708 MOL001261 itcm_i_13451 13452 fcy 62488-11-3 5862 CHEMBL863 C([C@@H](C(=O)O)N)S C(C(C(=O)O)N)S 0 SMIT08662 MOL007177 itcm_i_13452 13453 (5beta,25s)-spirostan-3beta,15alpha,23alpha-diol-3-o-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside C[C@H]8CO[C@@]7(O[C@H]6C[C@@H]5[C@@H]4CC[C@@H]3C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]3(C)[C@H]4CC[C@@]5(C)C6[C@@H]7C)[C@@H](O)C8 0 SMIT02798 TCMID_I_25263 MOL000132 itcm_i_13453 13454 (3r,9r,10r)-heptadec-1-en-4,6-diyne-3,9,10-triol 87005-03-6 93484 CCCCCCCC(C(CC#CC#CC(C=C)O)O)O CCCCCCCC(C(CC#CC#CC(C=C)O)O)O 0 SMIT13106 MOL012343 itcm_i_13454 13455 methyl euscaphate 601648 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC 0 SMIT16621 TCMID_I_14433 itcm_i_13455 13456 (2r)-1-ethoxypropan-2-ol 609847-69-0 6999922 CCOC[C@@H](C)O CCOCC(C)O 0 SMIT11749 MOL010753 itcm_i_13456 13457 trans-methyl isoeugenol 6379-72-2 637776 CHEMBL465829 C/C=C/C1=CC(=C(C=C1)OC)OC CC=CC1=CC(=C(C=C1)OC)OC 1 SMIT16650 TCMID_I_14523 itcm_i_13457 13458 2',3,4,4'-tetrahydrochalcone 2483 C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O 2 SMIT19494 TCMID_I_32022 itcm_i_13458 13459 gamma-acoradiene 12313023 CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C 0 SMIT19027 TCMID_I_26084 itcm_i_13459 13460 dichotomin,k C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09077 TCMID_I_29208 MOL007697 itcm_i_13460 13461 phosphatidic acid TCMID_I_23290 itcm_i_13461 13462 (3s,5s,9r,10s,13r,14r,17r)-17-[(2r,3e,5s)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 14485-48-4 5283656 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C 0 SMIT09242 MOL007885 itcm_i_13462 13463 asiaticoside,c CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT08771 TCMID_I_29379 MOL007309 itcm_i_13463 13464 kaempfe-rol-3,7-dirhamnoside C[C@H]5O[C@@H](Oc4cc(O)c3c(=O)c(O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc3c4)[C@@H](O)[C@@H](O)[C@@H]5O 3 SMIT04836 MOL002625 itcm_i_13464 13465 chromone TCMID_I_23588 itcm_i_13465 13466 angustifolin c 102316918 C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C CC1C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C4C1O)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C 3 cf_4324 TCMID_I_1248 itcm_i_13466 13467 euphornin f 126372-48-3 CC(=O)OC3C(C)/C=C\C(C)(C)C(=O)CC(O)/C(C)=C/C2C(OC(=O)c1ccccc1)C(C)CC23O 1 SMIT14052 MOL013401 itcm_i_13467 13468 2,3-dimethylheptane 3074-71-3 26375 CCCCC(C)C(C)C CCCCC(C)C(C)C 0 SMIT10090 TCMID_I_6355 MOL008877 itcm_i_13468 13469 4-hydroxy-1-(2-nitroethyl)benzene-4-o-(6'-o-Β-d-xylopyranosyl)-Β-d-glucopyranoside CC8(C)CC[C@]7(C(=O)O)CCC16C[C@]15CCC4[C@](C)(C=O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)C[C@]4(C)C5C/C=C6/C7C8 0 SMIT12280 MOL011361 itcm_i_13469 13470 mononetin SMIT02117 TCMID_I_24398 itcm_i_13470 13471 zinc05224268 87-44-5 5281515 CHEMBL445740 C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT05022 MOL002851 itcm_i_13471 13473 (2r,5s)-5-methyl-2-[(e)-1-methyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-vinyl]cyclohexan-1-one 21636052 C[C@H]1CC[C@@H](C(=O)C1)/C(=C/O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C 0 SMIT12710 MOL011866 itcm_i_13473 13474 licorice glycoside e 42607811 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O 4 SMIT06707 MOL004860 itcm_i_13474 13475 [[4-mesyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate 15592-36-6 23681461 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+] 0 SMIT04588 MOL002325 itcm_i_13475 13476 ononin 486-62-4 442813 CHEMBL465980 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT03002 TCMID_I_24040 MOL000391 itcm_i_13476 13477 segetoside f 102238230 C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@@H]2OC(=O)[C@]34CC[C@]5(C(=CC[C@H]6[C@@]5(CC[C@@H]7[C@]6(CC[C@H]([C@@]7(C)C=O)O[C@@H]8[C@@H]([C@H]([C@H]([C@@H](O8)C(=O)OC)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)C)C)[C@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)OC)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)C)OC(=O)C)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(CO1)O)O)O 0 SMIT17647 cf_5276 TCMID_I_19648 itcm_i_13477 13478 uttroside a CO[C@]%10(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]9C[C@H]8[C@@H]7CC[C@H]6C[C@@H](O[C@@H]5O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)C[C@@H](C)C6[C@H]7CCC8(C)C9[C@@H]%10C 0 cf_7224 TCMID_I_37254 itcm_i_13478 13479 (1s,4as,6r,8s,8as)-6-hydroxy-8-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,8,8a-hexahydropyrano[4,3-d]pyran-4-carboxylic acid methyl ester 25406-64-8 11228693 CHEMBL1209803 C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC 0 SMIT04058 MOL001682 itcm_i_13479 13480 n-ibdta 132235 CC(C)C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C 0 SMIT18633 TCMID_I_24500 itcm_i_13480 13481 danshenxinkun b 65907-76-8 5320113 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C 2 SMIT14893 cf_1843 TCMID_I_4632 itcm_i_13481 13482 allyl methyl pentasulife SMIT18957 TCMID_I_25724 itcm_i_13482 13483 daturameteline a CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT12384 MOL011499 itcm_i_13483 13484 isohumbertiol-3-o-{Α-l-rhamnopyranosyl(1?)-Α-l-rhamnopyranosyl(1?)-[Α-l-rhamnopyranosyl(1?)]}-Β-d-glucopyranoside_qt C=C[C@@](C)(C[C@@H]\1/C=C(C)\CCC1=C(C)\C)OO 0 SMIT13338 MOL012594 itcm_i_13484 13485 tripdiolide 38647-10-8 294491 CHEMBL486403 CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C 0 SMIT05313 TCMID_I_21971 MOL003191 itcm_i_13485 13486 3alpha,7alpha,12alpha-trihydroxy-5-beta-cholanicacid itcm_i_13486 13487 eupatorin_qt CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O 0 SMIT08858 MOL007419 itcm_i_13487 13488 methyl ganoderate h 98665-11-3 21633082 CHEMBL1076745 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C 0 SMIT12223 TCMID_I_14451 MOL011300 itcm_i_13488 13489 amyl propionate 624-54-4 12217 CCCCCOC(=O)CC CCCCCOC(=O)CC 0 SMIT10912 MOL009829 itcm_i_13489 13490 chalcone, 2',4'-dihydroxy- 92496-59-8 6433293 CHEMBL373249 C1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)O C1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)O)O 2 SMIT13980 MOL013314 itcm_i_13490 13491 dipsaeussaponin b 152406-42-3 3081325 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@@]5([C@H]6CC=C7[C@H]8CC(CC[C@@]8(CC[C@]7([C@@]6(CCC5C4(C)CO)C)C)C(=O)O)(C)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)O)O)O 0 SMIT10466 MOL009319 itcm_i_13491 13492 1-[2-(3,4- dihydroxyphenyl)-1-methoxycarbonyl]ethoxycarbonyl-2-(3,4- dihydroxyphenyl)-3-[2-(3,4- dihydroxyphenyl)-1-carboxy] ethoxycarbonyl-7,8- dihydroxy-1,2-dihydronaphthalene O=C(O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C4=C/c2ccc(O)c(O)c2C(C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)C4c5ccc(O)c(O)c5 4 SMIT12492 MOL011619 itcm_i_13492 13493 isorhamnetin3-o-d-glucopyranoside_qt C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09480 MOL008156 itcm_i_13493 13494 4'-methylcapillarisin 520-12-7 5320438 CHEMBL78010 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 SMIT09379 TCMID_I_14205 MOL008045 itcm_i_13494 13495 Β-amyrenone 638-97-1 12306160 CHEMBL461060 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C 0 SMIT08268 MOL006697 itcm_i_13495 13496 26-o-β-d-glucopyranosyl-(25r)-3β,22ξ,26-trihydroxyl-5α-furostane 3-o-β-chacotrioside C[C@H](CC[C@]8(O)O[C@H]7C[C@H]6[C@@H]5CC[C@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]7[C@@H]8C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 0 cf_3477 itcm_i_13496 13497 glycyrrhiza-flavonol a 197304-01-1 5317765 CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C 3 cf_2358 TCMID_I_8844 itcm_i_13497 13498 ipa 8013-70-5 CC(C)O 0 SMIT09955 MOL008719 itcm_i_13498 13499 albaspidin ap 59092-91-0 25096734 CHEMBL3706849 CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O 0 SMIT04843 TCMID_I_850 MOL002633 itcm_i_13499 13500 (z)-3,7-dimethylocta-2,6-dienyl valerate 10522-33-5 6436375 CCCCC(=O)OC/C=C(/C)\CCC=C(C)C CCCCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT05963 MOL003968 itcm_i_13500 13501 Α-maackiain-Β-d-glucoside SMIT16384 TCMID_I_13275 itcm_i_13501 13502 astragaloside?84687-43-4 13943297 CHEMBL3121562 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C 0 SMIT03016 MOL000407 itcm_i_13502 13503 luteolin-7-beta-d-glucuronide 29741-10-4 13607752 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O 3 SMIT19317 TCMID_I_31464 itcm_i_13503 13505 gdmonolide COC(=O)/C1=C/O[C@H](O)C2CO/C=C\C12 0 SMIT07843 MOL006186 itcm_i_13505 13506 ardisinol CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11905 MOL010942 itcm_i_13506 13507 citroside a 120330-44-1 14312562 CHEMBL1814429 CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)C=C=C1C(CC(CC1(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C 0 SMIT14701 TCMID_I_3771 itcm_i_13507 13508 dioscoreside c 52931427 CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC(=C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)OC 0 SMIT02802 cf_3188 TCMID_I_6437 MOL000136 itcm_i_13508 13509 1,3,8-p-menthatriene 18368-95-1 176983 CC1=CC=C(CC1)C(=C)C CC1=CC=C(CC1)C(=C)C 0 SMIT04430 MOL002128 itcm_i_13509 13510 heptyl iobutyrate 2349-13-5 61304 CCCCCCCOC(=O)C(C)C CCCCCCCOC(=O)C(C)C 0 SMIT11198 MOL010128 itcm_i_13510 13511 sbb008790 65686-49-9 144130 CCCCC#CCCCCCCCCCCO CCCCC#CCCCCCCCCCCO 0 SMIT10776 MOL009686 itcm_i_13511 13512 hetisine 10089-23-3 431673 CC12CC(CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O)O CC12CC(CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O)O 0 SMIT04660 MOL002418 itcm_i_13512 13513 sophoraflavoside?147666-62-4 CC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(CC(OC9CC(O)C(O)C(O)O9)C8(C)CCC67C)C(O)=O)C4(C)CO)C(O)=O)C(O)C1O 0 SMIT08227 MOL006646 itcm_i_13513 13514 cis-methylisoeugenol 6380-24-1 1549045 CHEMBL1164609 C/C=C\C1=CC(=C(C=C1)OC)OC CC=CC1=CC(=C(C=C1)OC)OC 1 SMIT01738 TCMID_I_23414 itcm_i_13514 13515 julibroside j26 C=C[C@](C)(CC/C=C(CO)/C(=O)O[C@H]%12C[C@]%11(C(=O)OC1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]4O[C@@H](C)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]%10(C)/C(=C\C[C@@H]9[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]8CC[C@]9%10C)[C@@H]%11CC%12(C)C)O[C@@H]%13O[C@H](C)C(O)[C@H](O)[C@H]%13O 0 cf_2754 TCMID_I_11937 itcm_i_13515 13516 caleolarioside a O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]3/C(=C/O)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H]3O 2 SMIT05382 MOL003284 itcm_i_13516 13517 jioglutin e 14486937 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@H](C2)OC)OC)O)O CC1(CC(C2C1C(OC(C2)OC)OC)O)O 0 SMIT05739 TCMID_I_11874 MOL003709 itcm_i_13517 13518 decumbeside d 111394-30-0 CC(=O)OC3(C)CC(O)C4(O)/C=C\OC(OC2OC(CO)C(O)C(OC(=O)/C=C/c1ccc(O)cc1)C2O)C34 1 SMIT09134 MOL007757 itcm_i_13518 13519 (2s,3s)-1-phenyl-2,3-butanediol3-o-Β-d-glucopyranoside 10991070 C[C@@H]([C@H](CC1=CC=CC=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT17170 TCMID_I_17083 itcm_i_13519 13520 (1s,4ar,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-1,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 520-36-5 5280443 CHEMBL28 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT10314 MOL009141 itcm_i_13520 13521 4-ethyl-decane 1636-44-8 519256 CCCCCCC(CC)CCC CCCCCCC(CC)CCC 0 SMIT10905 MOL009822 itcm_i_13521 13523 ginsenoside rf 52286-58-5 441922 CHEMBL1773987 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C 0 SMIT02574 cf_6970 TCMID_I_8428 MOL011400 itcm_i_13523 13524 isostearic acid 2724-58-5 21859 CHEMBL1865303 CC(C)CCCCCCCCCCCCCCC(=O)O CC(C)CCCCCCCCCCCCCCC(=O)O 0 SMIT13852 MOL013160 itcm_i_13524 13525 24-ethylcholesta-5,22-dienol 69473919 CCC(C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C)C(C)CO CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C)C(C)CO 0 SMIT00885 TCMID_I_25509 MOL009618 itcm_i_13525 13526 vinylxylene 40243-75-2 33936 CC1=C(C(=CC=C1)C=C)C CC1=C(C(=CC=C1)C=C)C 1 SMIT06546 MOL004663 itcm_i_13526 13527 erythraline 466-77-3 5317205 CHEMBL518262 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1 COC1CC23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1 1 SMIT03045 TCMID_I_7329 MOL000443 itcm_i_13527 13528 dihydokaempferol SMIT02140 TCMID_I_24446 itcm_i_13528 13529 p-ethylphenetole 1585-06-4 74107 CCC1=CC=C(C=C1)OCC CCC1=CC=C(C=C1)OCC 1 SMIT04787 MOL002569 itcm_i_13529 13530 (+-)-car-3-ene-2,5-dione 6617-34-1 181910 CHEMBL2011542 CC1=CC(=O)C2C(C1=O)C2(C)C CC1=CC(=O)C2C(C1=O)C2(C)C 0 SMIT19126 TCMID_I_30743 itcm_i_13530 13532 viscotoxin a3 SMIT02422 TCMID_I_25117 itcm_i_13532 13533 1-trichosanoyl-2,3-linolenic-glycerin C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08649 MOL007164 itcm_i_13533 13534 hexacosane 630-01-3 12407 CCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT03834 TCMID_I_28314 MOL001401 itcm_i_13534 13535 quercetin-3-o-rutinoside 6764-99-9 CC5OC(OC[C@@H]4OC(Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)C(O)C(O)C4O)C(O)C(O)C5O 3 SMIT13279 TCMID_I_26873 MOL012533 itcm_i_13535 13536 lysiflavonoide a CC5C[C@@H](O)C[C@H](Oc4cc(O)c3c(=O)c(O[C@H]1CC(O)C(O)C(CO)O1)c(c2ccc(O)cc2)oc3c4)O5.COC(=O)/C=C\c1ccc(O)cc1.CO.CO[C@@H]2OC(O)C(O[C@@H]1OC(CO)C(O)C(O)C1O)C(O)C2O 4 SMIT12727 MOL011885 itcm_i_13536 13537 1,3,5,6-tetrahydroxy-4-prenylxanthone 13179-11-8 5321880 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C 3 SMIT17915 TCMID_I_21136 itcm_i_13537 13538 fe2o3 TCMID_I_23482 itcm_i_13538 13539 sphondin 483-66-9 108104 CHEMBL1452868 COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 3 SMIT13804 TCMID_I_20140 MOL013107 itcm_i_13539 13540 diosbulbin b 20086-06-0 9974762 C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6 CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6 1 SMIT09283 TCMID_I_6434 MOL007939 itcm_i_13540 13541 perilloside c_qt C[C@@H]1OCC/C2=C1/C=N\C(=O)C2C=O 0 SMIT07880 MOL006230 itcm_i_13541 13542 vicianin 155-57-7 656493 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O 1 cf_2685 TCMID_I_22449 itcm_i_13542 13543 (2r,3r)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one 54081-48-0 316844 CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT13821 MOL013129 itcm_i_13543 13545 neolinderlactone 26379-18-0 12311262 C/C/1=C/CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O 1 SMIT02285 TCMID_I_24774 itcm_i_13545 13546 dibutylphenol 26967-68-0 3015343 CCCCC1=C(C(=CC=C1)O)CCCC CCCCC1=C(C(=CC=C1)O)CCCC 1 SMIT04243 MOL001895 itcm_i_13546 13547 orbiculin d 227450-68-2 21581040 C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=COC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C CC1CCC(C2(C13C(C(CC2OC(=O)C4=COC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C 2 SMIT05554 TCMID_I_16153 MOL003494 itcm_i_13547 13548 2-methyl-5-[(z)-tridec-8-enyl]resorcinol 72629-62-0 6440454 CCCC/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O CCCCC=CCCCCCCCC1=CC(=C(C(=C1)O)C)O 1 SMIT11902 MOL010939 itcm_i_13548 13549 7-hydroxy-2-methoxy-1,8-dimethyl-9,10-dihydrophenanthrene-4-carbaldehyde 10062303 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C=O)O 2 SMIT09263 MOL007908 itcm_i_13549 13550 vto 500-12-9 7568320 C=C[C@H]1CNC(=S)O1 C=CC1CNC(=S)O1 0 SMIT04166 MOL001811 itcm_i_13550 13551 cellulose TCMID_I_25124 itcm_i_13551 13552 latifoloside b 101713134 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)O 0 SMIT08147 TCMID_I_12543 MOL006543 itcm_i_13552 13553 i-23 C/C(=C\COc2c1occc1cc3ccc(=O)oc23)C[C@@H]4/C=C\C(=O)O4 3 cf_3444 TCMID_I_10927 itcm_i_13553 13554 butyl palmitate 111-06-8 8090 CCCCCCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCCCCCC(=O)OCCCC 0 SMIT12475 MOL011599 itcm_i_13554 13556 6-tridecylresorcylic acid 62071-09-4 162958 CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O 1 SMIT12003 MOL011048 itcm_i_13556 13557 triptobenzene h 146900-55-2 53363843 CHEMBL3799506 CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O CC1=C(CCC2(C1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O 1 SMIT18060 TCMID_I_21979 itcm_i_13557 13558 daphnodorin g-3''-methyl ether CO[C@@]27C(=O)c1c(O)cc(O)cc1O[C@@]2(c3ccc(O)cc3)Oc6cc(O)c5C[C@@H](O)[C@H](c4ccc(O)cc4)Oc5c67 4 cf_6006 TCMID_I_4652 itcm_i_13558 13559 praeruptorin d 73069-28-0 1070682 C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C 2 SMIT13778 TCMID_I_17749 MOL013080 itcm_i_13559 13560 m-tolyl carbinol 587-03-1 11476 CC1=CC(=CC=C1)CO CC1=CC(=CC=C1)CO 1 SMIT12446 MOL011566 itcm_i_13560 13561 pca 16891-48-8 499 CHEMBL284718 C1CC(=O)NC1C(=O)O C1CC(=O)NC1C(=O)O 0 SMIT04585 MOL002321 itcm_i_13561 13562 4,5-di-o-caffeoylquinic acid 57378-72-0 6474309 CHEMBL177126 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT04228 TCMID_I_41066 MOL001878 itcm_i_13562 13563 licoisoflavone b 66056-30-2 5481234 CHEMBL463741 CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C 3 SMIT06730 TCMID_I_12773 MOL004884 itcm_i_13563 13564 3-vinyl-1,2-dithio-4-cyclohexene SMIT19542 TCMID_I_32205 itcm_i_13564 13565 142182-52-3 142182-52-3 126634 C[C@H]1CC[C@]2([C@H](C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C 1 SMIT05328 MOL003212 itcm_i_13565 13566 houpulin d C=CCc5ccc(O)c(c4cc([C@@H]3CCc2cc(CC=C)cc(c1cc(CC=C)ccc1O)c2O3)ccc4O)c5 4 cf_7167 itcm_i_13566 13567 crocin 2 55750-84-0 9940690 CHEMBL2311863 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT03839 TCMID_I_4249 MOL001407 itcm_i_13567 13568 chrysoeriol 4'-o-Β-d-glucopyranoside 14406834 CHEMBL486596 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT14659 TCMID_I_3608 itcm_i_13568 13569 7'-n-butanol-n-trans-feruloyloctopamine CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11432 MOL010379 itcm_i_13569 13570 Δ-cadinene 11250133 CHEMBL504937 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT00536 TCMID_I_2852 MOL003556 itcm_i_13570 13571 yakuchinone-b 81840-57-5 6440365 COC1=C(C=CC(=C1)/C=C/C(=O)CCCCC2=CC=CC=C2)O 2 SMIT18546 TCMID_I_24178 itcm_i_13571 13572 cichorioside b 117037-78-2 101701639 C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)O 0 SMIT09818 TCMID_I_32379 MOL008546 itcm_i_13572 13573 4,6-dimethylundecane 17312-82-2 28477 CCCCCC(C)CC(C)CCC CCCCCC(C)CC(C)CCC 0 SMIT13317 MOL012573 itcm_i_13573 13574 zinc02013201 638098 CCC[C@H](CC)O 0 SMIT12945 MOL012147 itcm_i_13574 13575 benzo[a]carbazole 239-01-0 9196 CHEMBL1173622 C1=CC=C2C(=C1)C=CC3=C2NC4=CC=CC=C34 C1=CC=C2C(=C1)C=CC3=C2NC4=CC=CC=C34 4 SMIT11798 MOL010813 itcm_i_13575 13576 3-methoxy-1h-quinazoline-2,4-dione 41120-18-7 303855 CON1C(=O)C2=CC=CC=C2NC1=O CON1C(=O)C2=CC=CC=C2NC1=O 2 SMIT13140 MOL012382 itcm_i_13576 13577 timosaponin bii 136656-07-0 44575945 CHEMBL454275 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT06429 TCMID_I_33083 MOL004515 itcm_i_13577 13578 delbrunine 106982-83-6 101986490 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)OC)O)COC CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)O)COC 0 SMIT14965 TCMID_I_4999 itcm_i_13578 13579 557986_aldrich 1120-06-5 14254 CHEMBL46477 CCCCCCCCC(C)O CCCCCCCCC(C)O 0 SMIT11733 MOL010734 itcm_i_13579 13580 euphoscopin l 126286-68-8 COc4cc(O)c3C(=O)C[C@@H](c2ccc(OC)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2)Oc3c4 2 SMIT14064 MOL013413 itcm_i_13580 13581 phyllocladene 20070-61-5 44559813 CHEMBL454740 C[C@@]12CCCC([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)C(=C)C4)(C)C CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C 0 SMIT03740 TCMID_I_29999 MOL001295 itcm_i_13581 13582 robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol 85820-29-7 442689 C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O C1C(C(OC2=C(C(=C(C(=C21)O)C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6C(C(OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O 6 SMIT01035 TCMID_I_31920 MOL013310 itcm_i_13582 13583 11-oxo-kansenonol 21629618 CHEMBL469077 C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC=CC(C)(C)O)C1CCC2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT17037 cf_2525 TCMID_I_16354 itcm_i_13583 13584 aristolochic acid Ⅲa 165274 CHEMBL603494 C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O 3 SMIT13148 MOL012391 itcm_i_13584 13585 erioctrin SMIT01756 TCMID_I_23452 itcm_i_13585 13586 prosapogenin cp10a C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@@]2(C)[C@@H](CC[C@]5(C)[C@@H]2C/C=C\4[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]45C)[C@]6(C)CO)[C@H](O)[C@H](O[C@H]9OC[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]9C)[C@H]%10O 0 SMIT17339 cf_5310 TCMID_I_17936 itcm_i_13586 13587 s-trans-n-methyltetrahydrocolumbamine Cc3nc2C=c1[nH]c(=O)[nH]c(=O)c1=CCc2nc3C 2 SMIT08058 MOL006444 itcm_i_13587 13588 3'-hydroxy-4'-o-methylglabridin CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)OC)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)O)C 2 SMIT06795 TCMID_I_25979 MOL004966 itcm_i_13588 13589 4,9-dimethoxy-1-vinyl-$b-carboline 5316876 CHEMBL3401842 COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C 3 SMIT12938 MOL012140 itcm_i_13589 13590 coniferol 458-35-5 1549095 CHEMBL501870 COC1=C(C=CC(=C1)/C=C/CO)O COC1=C(C=CC(=C1)C=CCO)O 1 SMIT04854 MOL002650 itcm_i_13590 13591 yadanziolide a 95258-14-3 10320238 CHEMBL2037039 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O 0 SMIT18242 TCMID_I_22841 MOL008066 itcm_i_13591 13592 1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1,3-diol C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC[C@H]1C(C)(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 0 SMIT06323 MOL004396 itcm_i_13592 13593 cynapanoside c_qt [H][C@]14CCCC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]2(C)C[C@@H](C(C)=O)CC[C@@]2([H])[C@]3([H])CC4 0 SMIT07351 MOL005625 itcm_i_13593 13594 inflacoumarin a 158446-33-4 C=C1C[C@]25C[C@H]1[C@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT06807 TCMID_I_11035 MOL004980 itcm_i_13594 13595 zinc04568391 201-035-6 C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@@H](C3)C2(C)C)(C)O 0 SMIT04613 MOL002357 itcm_i_13595 13596 cyanidin 3,5-di-o-glycoside 2611-67-8 164999 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-] C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O.[Cl-] 3 SMIT13524 TCMID_I_26410 MOL012793 itcm_i_13596 13597 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-3-benzofurancarboxaldehyde 6709746 CHEMBL42639 COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C=C3)O)OC)CCCO 3 SMIT08562 MOL007050 itcm_i_13597 13598 p-nitrosotoluene 623-11-0 12166 CC1=CC=C(C=C1)N=O CC1=CC=C(C=C1)N=O 1 SMIT11748 MOL010752 itcm_i_13598 13599 cistanoside d 94492-21-4 5315930 CHEMBL1714031 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT09060 TCMID_I_3754 MOL007673 itcm_i_13599 13600 1-[(beta-d-glucopyranosyl-(1-6)-o-beta-d-glucopyranosyl-(1-3)-o-beta-d-glucopyranosl (1-6)-o-beta-d-glucopyranosyl)oxy]-8-hydrox3-methyl-9,10-anthraquinone [H][C@@]2(C(C)(C)OC(C)=O)CC[C@]1(C)CCC/C(C)=C1/C2 0 SMIT08069 MOL006456 itcm_i_13600 13601 3-hepten-2-one 1119-44-4 5364578 CCC/C=C/C(=O)C CCCC=CC(=O)C 0 SMIT09917 MOL008675 itcm_i_13601 13602 sessilistemonamine d CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10557 MOL009426 itcm_i_13602 13603 4-chloro-n-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[2-(2-pyridyl)ethylamino]isothiazole-3-carboxamide 210045-96-8 488866 CHEMBL313349 CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCC6=CC=CC=N6 CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCC6=CC=CC=N6 5 SMIT09588 MOL008278 itcm_i_13603 13604 1-(4-hydroxy-3-methoxyphenyl-2-[4-(omega-hydroxypropyl)-2-methoxyphenoxy]-propane-1,3-diol 13893598 CHEMBL1760591 COC1=C(C=CC(=C1)CCCO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O 2 SMIT19256 TCMID_I_31228 itcm_i_13604 13605 dichloroaniline 608-27-5 11844 CHEMBL1889723 C1=CC(=C(C(=C1)Cl)Cl)N C1=CC(=C(C(=C1)Cl)Cl)N 1 SMIT08898 MOL007466 itcm_i_13605 13606 ram 6014-42-2 439710 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O CC1C(C(C(C(O1)O)O)O)O 0 SMIT03030 MOL000424 itcm_i_13606 13607 cornusiin a 95263-69-7 16129730 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC(C(OC(=O)C7=CC(=C(C(=C76)O)O)O)C(C(C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC(C(OC(=O)C7=CC(=C(C(=C76)O)O)O)C(C(C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 8 SMIT07252 cf_4937 TCMID_I_4063 MOL005504 itcm_i_13607 13608 8,10-epoxy-9-hydroxy thymol 3-o-tiglate C/C=C(C)/C(=O)Oc1cc(C)ccc1[C@]2(CO)CO2 1 SMIT15287 cf_4396 TCMID_I_7145 itcm_i_13608 13609 carlumine 5316069 CN1CCC2=CC(=C(C=C2[C@H]1[C@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC 2 SMIT18649 TCMID_I_24550 itcm_i_13609 13610 cedar acid 530-57-4 10742 CHEMBL1414 COC1=CC(=CC(=C1O)OC)C(=O)O COC1=CC(=CC(=C1O)OC)C(=O)O 1 SMIT04163 MOL001807 itcm_i_13610 13611 atractyloyne 11544212 CC(C)CC(=O)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)O CC(C)CC(=O)OCCC(C=CC=CC#CC#CC=CCO)O 0 SMIT02831 TCMID_I_26927 MOL000182 itcm_i_13611 13612 alizexol b CC(=O)O[C@@H]([C@H]2O[C@H]1C[C@@]5(C)/C(=C1/[C@H](C)[C@H]2O)C[C@H](O)C4[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]45C)C(C)(C)O 0 SMIT14234 cf_6063 TCMID_I_903 itcm_i_13612 13613 hinokinin 26543-89-5 442879 CHEMBL242011 C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 SMIT04329 TCMID_I_31111 MOL002005 itcm_i_13613 13614 z-6,8',7,3'-diligustilide CCCC=c1oc(=O)c4c1CC[C@@H]5[C@@H](CCC)[C@]2(OC(=O)/C\3=C2/CC/C=C3)C45 0 SMIT04413 MOL002109 itcm_i_13614 13615 5,6-dihydroxy-7-o-glucoside-flavone SMIT18996 TCMID_I_25901 itcm_i_13615 13616 mimengoside b 54586748 CHEMBL1779151 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6[C@@H](C=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O 0 SMIT08257 cf_4206 TCMID_I_14859 MOL006685 itcm_i_13616 13617 qurecitrin SMIT02060 TCMID_I_24252 itcm_i_13617 13618 mahuangnin c 5319217 C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C(=C21)O)C7=CC=C(C=C7)O)O 4 cf_4001 TCMID_I_13394 itcm_i_13618 13619 triptotriterpenicacid a 91895431 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H](C[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O 0 SMIT18083 TCMID_I_22006 itcm_i_13619 13620 pulvratilol 70695727 CHEMBL2011539 COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O 2 SMIT18570 TCMID_I_24273 itcm_i_13620 13621 16alpha,24alpha-dihydroxy-12beta-acetoxy-25,26,27-trinor-16,24-cyclocycloartan-23-one,3beta-o-alpha-l-arabinopyranoside COC(C)=O.CC6CC(=O)C(O)C7(O)CC4(C)C(CCC15CC13CC[C@H](OC2OCC(O)C(O)C2O)C(C)(C)[C@@H]3CCC45)C67.CC.[H] 0 SMIT12808 TCMID_I_28211 MOL011988 itcm_i_13621 13622 aspidinol 519-40-4 122841 CHEMBL214690 CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O 1 SMIT04820 TCMID_I_1897 MOL002608 itcm_i_13622 13623 bergaptol-o-Β-d-glucopyranoside 125494 C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT14461 TCMID_I_2311 itcm_i_13623 13624 3'-methyl eriodictyol-7-o-Β-d-glucoside SMIT16616 TCMID_I_14411 itcm_i_13624 13625 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 20188-83-4 5491382 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT10458 MOL009309 itcm_i_13625 13626 3-hexen-2-one(e) 4376-23-2 5367744 CC/C=C/C(=O)C CCC=CC(=O)C 0 SMIT11955 MOL010996 itcm_i_13626 13627 Α-colubrine 509-44-4 12303796 CHEMBL2164940 COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5 COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5 1 SMIT05501 MOL003430 itcm_i_13627 13628 curcumadiol 31946-48-2 5316212 CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O 0 SMIT06097 TCMID_I_4387 MOL004127 itcm_i_13628 13629 3-o-Β-d-glucopyranosyl platycodigenin methyl ester O=C(O)[C@H](C/C3=C(O)/[C@@](O)(CC1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/C(O)=C(C(=O)/C=C\c2ccc(O)cc2)\C3=O)/C6=C(O)/C(O)(C[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)/C(O)=C(C(=O)/C=C/c5ccc(O)cc5)\C6=O 2 SMIT07698 MOL006017 itcm_i_13629 13630 gypenoside xxv 81474-84-2 441925 CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O)C)C)O)C CC(=CCCC(COC1C(C(C(C(O1)CO)O)O)O)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C=O)C)C)O)C 0 SMIT11045 TCMID_I_31048 MOL009966 itcm_i_13630 13631 ajugamarin f4 122587-84-2 14356990 CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 CCC(C)C(=O)OC(CC1(C(CC(C2(C1CCCC23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 0 SMIT14209 TCMID_I_805 itcm_i_13631 13632 dty 556-02-5 71098 CHEMBL1076637 C1=CC(=CC=C1C[C@H](C(=O)O)N)O C1=CC(=CC=C1CC(C(=O)O)N)O 1 SMIT02737 MOL000056 itcm_i_13632 13633 7-methoxy-9,10-dihydrophenanthrene-2,5-diol 87530-30-1 442702 CHEMBL254187 COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O 2 SMIT07481 MOL005769 itcm_i_13633 13634 triterpenes 122130345 CC(=CCC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)[C@H]3CCC4(C3[C@H](C[C@@H]5C4(CC[C@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)O)C)C 0 SMIT02125 TCMID_I_24412 itcm_i_13634 13635 trichloroacetic acid,3-tetradecyl ester 534376 CCCCCCCCCCCC(CC)OC(=O)C(Cl)(Cl)Cl 0 SMIT12511 MOL011640 itcm_i_13635 13636 kaempferol 3-o-Α-arabinopyranosyl(1'''?'')-Β-glucopyranoside 7-o-Β-glucopyranoside SMIT16146 TCMID_I_12026 itcm_i_13636 13637 senkyunolide n 15138552 CCCC[C@H]1C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1 0 SMIT17675 TCMID_I_19728 itcm_i_13637 13638 o-acetyl-Β-boswellic acid CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT03698 MOL001250 itcm_i_13638 13639 angustoline 40041-95-0 3084765 CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O 4 cf_2605 TCMID_I_1252 itcm_i_13639 13640 4'-dimethoxyisoflavane-7-o-beta-d-glucoside SMIT18769 TCMID_I_25079 itcm_i_13640 13641 3Β,23-dihydroxy-lup-20(29)-ene-28-o-Β-d-glucopyranosyl-(1?)-Β-d-glucopyranoside SMIT15112 TCMID_I_5950 itcm_i_13641 13642 mav 33599-45-0 446145 [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O C1(C(C(OC(C1O)O)C(=O)O)O)O 0 SMIT07093 MOL005316 itcm_i_13642 13643 zinc02011663 589-98-0 11527 CHEMBL487998 CCCCCC(CC)O CCCCCC(CC)O 0 SMIT09465 MOL008138 itcm_i_13643 13644 gypenoside li_qt 94987-10-7 [H][C@@]6(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]5[C@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]4(C)[C@@]([H])(C(C)(O)CC/C=C(C)\C)CC[C@@]34C)C5(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT10976 MOL009896 itcm_i_13644 13645 gramenone O=c5c(O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc6cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)c(O)c56 3 SMIT05613 MOL003559 itcm_i_13645 13646 3-[ 2?-( 5?- hydroxymethyl) furyl ] -1 ( 2h) -isoquinolinone-7-o-beta-d-glucoside_qt O=c2[nH]c(c1ccc(CO)o1)cc3ccc(O)cc23 3 SMIT04097 MOL001728 itcm_i_13646 13647 fisetin 5281614 CHEMBL31574 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 3 cf_6437 TCMID_I_7801 MOL013179 itcm_i_13647 13648 viscidulin iii 92519-91-0 5271991 CHEMBL465771 COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O 3 SMIT05077 MOL002919 itcm_i_13648 13649 schkuhrin i 38458-58-1 5281471 CHEMBL4168503 C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C 0 SMIT12703 TCMID_I_25323 MOL011856 itcm_i_13649 13650 aristolactam-n-Β-d-glucopyanoside_qt COOc1cccc3c1cc4[nH]c(=O)c5cc2OCOc2c3c45 3 SMIT13146 MOL012389 itcm_i_13650 13651 delta-carotene 472-92-4 5281230 CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)(C)C 0 SMIT11296 TCMID_I_30744 MOL010234 itcm_i_13651 13652 ursolicacid lactone SMIT18144 TCMID_I_22255 itcm_i_13652 13653 ganoderpurine iii 131594 CC(=O)CC(C)(C)N1C=NC2=C(N=CN=C21)N 2 SMIT19197 TCMID_I_31004 itcm_i_13653 13654 oko 62-73-7 3039 CHEMBL167911 COP(=O)(OC)OC=C(Cl)Cl COP(=O)(OC)OC=C(Cl)Cl 0 SMIT10410 MOL009250 itcm_i_13654 13656 3Β,16Β,20(r)-trihydroxydammar-24-ene CC(C)/C=C/C[C@@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT03546 MOL001068 itcm_i_13656 13657 paeoniflorin 23180-57-6 442534 CHEMBL4303209 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O 1 cf_515 TCMID_I_16514 MOL001924 itcm_i_13657 13658 (-)-cis-.beta.-elemene 515-13-9 6431151 CHEMBL479707 CC(=C)[C@H]1CC[C@@]([C@H](C1)C(=C)C)(C)C=C CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C 0 SMIT13614 MOL012889 itcm_i_13658 13659 coflodiol 37384-13-7 5273648 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)C)(C)C)C)(C)C)O CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)C 0 SMIT12669 TCMID_I_28347 MOL011818 itcm_i_13659 13660 9,11-dimethyl-11-ethyl-10,12-dihydroxy-dodecanoicacid C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09798 MOL008520 itcm_i_13660 13661 ethyl nonanoate 123-29-5 31251 CHEMBL3187336 CCCCCCCCC(=O)OCC CCCCCCCCC(=O)OCC 0 SMIT19574 TCMID_I_23889 itcm_i_13661 13662 paipunine 102258287 CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)C56[C@H]4[C@@H]([C@H](CC5)C(=C6)COCCN7C[C@@]89[C@H](CC[C@]12[C@H]8C[C@H](CC1)C(=C)[C@@H]2O)[C@@]1(C7O[C@H]9CC1)C)O)C 0 SMIT01820 TCMID_I_23598 itcm_i_13662 13663 4-hydroxy-3-methylacetophenone 876-02-8 70135 CHEMBL375739 CC1=C(C=CC(=C1)C(=O)C)O CC1=C(C=CC(=C1)C(=O)C)O 1 SMIT07642 TCMID_I_33533 MOL005958 itcm_i_13663 13664 2,6-ditertbutyl-4-methyl phenol 31404 CHEMBL146 CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C 1 SMIT15197 TCMID_I_6521 itcm_i_13664 13665 mogroside Ⅰa1 C1[C@@H](C(C2=CC[C@@H]3[C@]([C@@]2(C1)C)([C@@H](C[C@]1([C@]3(CC[C@@H]1[C@@H](CC[C@H](C(C)(C)O)O[C@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C)C)C)O)C)(C)C)O SMIT11217 MOL010147 itcm_i_13665 13666 delta-selinene 473-14-3 520383 CC1=C2C=C(CCC2(CCC1)C)C(C)C CC1=C2C=C(CCC2(CCC1)C)C(C)C 0 SMIT12908 TCMID_I_28059 MOL012107 itcm_i_13666 13667 1,3,5-tri(ethenyl)-2,4,6-triethylbenzene 614550 CCC1=C(C(=C(C(=C1C=C)CC)C=C)CC)C=C 1 SMIT04201 MOL001848 itcm_i_13667 13668 Α-santalene 512-61-8 94164 CC(=CCCC1(C2CC3C1(C3C2)C)C)C CC(=CCCC1(C2CC3C1(C3C2)C)C)C 0 SMIT00451 TCMID_I_19287 MOL001203|MOL007551 itcm_i_13668 13669 sinomenine 115-53-7 5459308 CHEMBL248095 CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC 1 SMIT03180 TCMID_I_19939 MOL000625 itcm_i_13669 13670 ginkgolide b 15291-77-7 65243 CHEMBL266625 CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O 0 SMIT12015 TCMID_I_8404 MOL011061 itcm_i_13670 13671 1,3,4-trimethyl-3-cyclohexene-1-carboxaldehyde 40702-26-9 38621 CC1=C(CC(CC1)(C)C=O)C CC1=C(CC(CC1)(C)C=O)C 0 SMIT00792 TCMID_I_21934 MOL010748 itcm_i_13671 13672 1,3-bis[2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl]ethoxy carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene C1(=C(C2=C(C=C1)C=C([C@@H]([C@@H]2C(=O)O[C@@H](C(=O)OC)CC1=CC=C(C(=C1)O)O)C1=CC(=C(C=C1)O)O)C(=O)O[C@@H](C(=O)OC)CC1=CC(=C(C=C1)O)O)O)O SMIT00924 TCMID_I_2445 MOL011609 itcm_i_13672 13673 shanzhiside methyl ester_qt 25026345 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O)O 0 SMIT08635 MOL007148|MOL010472 itcm_i_13673 13674 rhoifolin 17306-46-6 5282150 CHEMBL395990 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT02700 TCMID_I_24595 MOL000010 itcm_i_13674 13676 5β-furost-δ25(27)-en-1β,2β,3β,4β,5β, 6β,7α,22α,26-nonaol-26-o-β-d-glucopyranoside C=C(CC[C@@]5(O)OC4CC3C2[C@H](O)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)CO[C@H]6O[C@@H](CO)[C@H](O)C(CO)C6O 0 cf_6931 itcm_i_13676 13677 methyl-7,10-octadecadienoate 56554-24-6 5365663 CCCCCCC/C=C/C/C=C/CCCCCC(=O)OC CCCCCCCC=CCC=CCCCCCC(=O)OC 0 SMIT13837 MOL013145 itcm_i_13677 13678 sceffoleoside a 101675595 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 SMIT17622 TCMID_I_19445 itcm_i_13678 13679 (2s,2as,2'r,4s,5'r,6ar,6bs,8as,8bs,9s,11ar,12as,12br)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2,4-diol COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09844 MOL008578 itcm_i_13679 13680 3-ethyl-methyl-decane COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT10898 MOL009815 itcm_i_13680 13681 amaraterone a CC[C@H](CC(O)C(C)(O)[C@H]3CC[C@@]4(O)/C2=C/C(=O)C1CC(O)C(O)CC1(C)C2CCC34C)C(C)CO 0 SMIT13058 MOL012285 itcm_i_13681 13682 dasycarpamine COc2ccc1c(OC)c(/C=C/C(C)C)c(O)nc1c2OC 2 cf_586 TCMID_I_4662 itcm_i_13682 13683 3,4,4-tri-o-methylellagic acid SMIT02532 TCMID_I_24663 itcm_i_13683 13684 4-methyl-6-hepten-3-one 26118-97-8 117297 CCC(=O)C(C)CC=C CCC(=O)C(C)CC=C 0 SMIT09583 MOL008273 itcm_i_13684 13685 asiatic acid 464-92-6 119034 CHEMBL404313 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O 0 SMIT02629 TCMID_I_1853 MOL007253 itcm_i_13685 13686 solatubin 80-78-4 65727 CHEMBL1980466 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C 0 SMIT06369 MOL004448 itcm_i_13686 13687 flavanol 253959 C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O 2 SMIT01421 TCMID_I_7806 itcm_i_13687 13688 divaricatacid 101866715 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)C(=O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)C(=O)O)O 2 SMIT12603 TCMID_I_29458 MOL011737 itcm_i_13688 13689 6-o-syringyl-8-o-acetyl shanzhiside methyl ester_qt COC(=O)/C1=C/O[C@H](O)C3C1[C@@H](OC(=O)c2cc(OC)c(O)c(OC)c2)C[C@]3(C)OC(C)=O 1 SMIT08564 MOL007052 itcm_i_13689 13690 periplocymarin_qt C/C=C(C)\C(=O)O[C@H]5[C@H](OC(=O)/C(C)=C/C)[C@]4(CO)[C@H](O)[C@H](O)[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)OC)[C@H]1CC[C@]23C)C4CC5(C)C 0 SMIT07414 MOL005690 itcm_i_13690 13691 3-ethylhexane 619-99-8 12096 CCCC(CC)CC CCCC(CC)CC 0 SMIT12442 MOL011562 itcm_i_13691 13692 gentiobiase SMIT18673 TCMID_I_24665 itcm_i_13692 13693 Β-cyperone 10889388 CC1=C2C=C(CC[C@]2(CCC1=O)C)C(C)C 0 SMIT14878 TCMID_I_4580 itcm_i_13693 13694 isoelemicin 5273-85-8 5318557 CHEMBL121548 C/C=C/C1=CC(=C(C(=C1)OC)OC)OC CC=CC1=CC(=C(C(=C1)OC)OC)OC 1 SMIT02904 TCMID_I_40962 MOL000265 itcm_i_13694 13695 proto-iso-erubioside b C[C@H](CC[C@@]9(O)O[C@H]8C[C@H]7[C@@H]6C[C@@H](O)[C@H]5C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]4O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H]8[C@@H]9C)CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT17344 cf_1739 TCMID_I_17964 itcm_i_13695 13696 3'-o-methyl taxifolin COc4cc([C@@H]1OC[C@H]2[C@@H]1COC2c3cc(OC)c(O)c(OC)c3)ccc4O 2 SMIT07883 MOL006233 itcm_i_13696 13697 3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-enyl)pyrano[5,6-g]chromen-4-one CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT05708 MOL003671 itcm_i_13697 13698 isoliquiritin 5041-81-6 5318591 CHEMBL599763 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT06782 TCMID_I_11502 MOL004951 itcm_i_13698 13699 physcion-8-o-Β-d-gentiobioside 84268-38-2 442762 CHEMBL3634702 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC 2 SMIT17208 TCMID_I_17236 itcm_i_13699 13700 23-o-acetylcimigenol-3-o-beta-d-xylopyranoside 91826996 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)OC(=O)C 0 SMIT00906 TCMID_I_23509 MOL011992 itcm_i_13700 13701 stigmast-7,22-dien-3Β-o-d-glucoside C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT08672 MOL007187 itcm_i_13701 13702 diosmetin 520-34-3 5281612 CHEMBL90568 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT05049 TCMID_I_6451 MOL002881 itcm_i_13702 13703 8-geranoxy-5-methoxypsoralen COc2c1ccoc1c(OC/C=C(C)\CC/C=C(C)/C)c3oc(=O)ccc23 3 SMIT12790 TCMID_I_29753 MOL011963 itcm_i_13703 13704 diosbuilbin m C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10871 MOL009787 itcm_i_13704 13705 sanguiinh5 SMIT17560 TCMID_I_19262 itcm_i_13705 13706 andrographidine f 5318512 COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=C(C(=C(C=C4)O)OC)OC)OC 3 SMIT14284 TCMID_I_1156 itcm_i_13706 13707 wilforlide a 84104-71-2 158477 CHEMBL484424 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C 0 SMIT05311 TCMID_I_32720 MOL003189 itcm_i_13707 13708 31-norcyclolaudenol 2464-44-0 [H][C@@]24CC[C@@]1(C)[C@H](C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]5(C)[C@@](C)([C@H](C)CCCC(=C)C)CC[C@@]45C 0 SMIT10731 TCMID_I_15722 MOL009631 itcm_i_13708 13709 51744-55-9 51744-55-9 135764968 CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H](C(=C(N4)C5=C(OC(=O)C6=C(C(=CC1=N2)N=C65)C)O)CCC(=O)OC)C)C)C=C)C CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(=C(N4)C5=C(OC(=O)C6=C(C(=CC1=N2)N=C65)C)O)CCC(=O)OC)C)C)C=C)C 3 SMIT08016 MOL006381 itcm_i_13709 13710 24-ethylcholest-22-enol 129725503 CCC(C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C)C(C)CO CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C(C)CO 0 SMIT10721 MOL009617 itcm_i_13710 13711 1(3h)-isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)- 4567-33-3 3083857 CHEMBL2252754 CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1 CCCCC1C2CCCC=C2C(=O)O1 0 SMIT04499 MOL002207 itcm_i_13711 13712 campneoside i CO[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 cf_2814 TCMID_I_3052 itcm_i_13712 13713 11-butyldocosane 13475-76-8 139473 CCCCCCCCCCCC(CCCC)CCCCCCCCCC CCCCCCCCCCCC(CCCC)CCCCCCCCCC 0 SMIT14017 MOL013360 itcm_i_13713 13714 (2s,6ζ)-3,7-dimethyloct-3(10)-ene-1,2,6,7-tetrol 1-o-β-d-glucopyranoside C=C(CC[C@@H](O)C(C)(C)O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0 cf_868 itcm_i_13714 13715 curculigoside b 143601-09-6 132567 CHEMBL403237 COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT06094 TCMID_I_4385 MOL004124 itcm_i_13715 13717 n-methylcytisine 486-86-2 670971 CHEMBL1085045 CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 CN1CC2CC(C1)C3=CC=CC(=O)N3C2 1 SMIT05672 TCMID_I_14272 MOL003632|MOL003681 itcm_i_13717 13718 segetoside b COC(=O)[C@H]%11O[C@@H](O[C@H]9CC[C@]8(C)[C@H]7C/C=C\6[C@H]1CC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](O)[C@H]2O)[C@H]3O[C@@H]5O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5O)CC[C@@]6(C)[C@]7(C)CC[C@H]8[C@]9(C)C=O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H]%11O 0 SMIT17643 cf_5272 TCMID_I_19644 itcm_i_13718 13719 Δ7,22,25-stigmastatrienol-3-o-Β-d-(6'-palmitoyl)-glucopyranoside COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11381 MOL010322 itcm_i_13719 13720 deoxylucidin 24094-45-9 32209 CHEMBL495276 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O 2 SMIT07809 MOL006148 itcm_i_13720 13721 angeloylisogomisin o 83864-70-4 91864463 C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C 2 SMIT10158 TCMID_I_1212 MOL008959 itcm_i_13721 13722 ent-epiafzelechin-(2Α→o?,4Α?)-epi-afze-lechin 82765-89-7 5317052 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O 4 SMIT15247 TCMID_I_6821 itcm_i_13722 13723 ginsenoside rb1 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT07107 cf_6998 TCMID_I_23219 MOL005331 itcm_i_13723 13724 ephedrannin a 82001-39-6 21676348 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@@]5([C@H]([C@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)OC5(C(C4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O 5 SMIT10340 TCMID_I_24851 MOL009176 itcm_i_13724 13725 curcumenolactone c 101110756 CC1C2=C[C@@H]3[C@H]([C@@]3(C[C@]2(OC1=O)O)C)CCC(=O)C CC1C2=CC3C(C3(CC2(OC1=O)O)C)CCC(=O)C 0 SMIT06205 TCMID_I_4395 MOL004253 itcm_i_13725 13726 paeonilactone c 98751-77-0 10471123 C[C@@]1(C[C@@H]2[C@H](CC1=O)[C@H](C(=O)O2)COC(=O)C3=CC=CC=C3)O CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O 1 cf_518 TCMID_I_16517 itcm_i_13726 13727 1,3,3-trimethyltricyclo[2.2.1.0(2,6)]heptane 508-32-7 79035 CC1(C2CC3C1(C3C2)C)C 0 SMIT18048 TCMID_I_21959 itcm_i_13727 13728 dihydrocubebin 24563-03-9 193042 CHEMBL486597 C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO 2 SMIT13879 TCMID_I_5571 MOL013192 itcm_i_13728 13729 piperoline a,b SMIT02554 TCMID_I_23916 itcm_i_13729 13730 max 580-72-3 119205 CHEMBL425148 COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O 2 SMIT03110 MOL000537 itcm_i_13730 13731 ananosic acid a 44559523 CHEMBL470053 CC1C[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H](C3(C)C)O)C)[C@]4(C1=C(CC4)[C@H](C)CC/C=C(/C)\C(=O)O)C CC1CC2C(=CCC3C2(CCC(C3(C)C)O)C)C4(C1=C(CC4)C(C)CCC=C(C)C(=O)O)C 0 cf_4322 itcm_i_13731 13732 3-o-(Β-d-glucopyranosyl)28-d-glucopyranosyl(1?)-Β-d-glucopyranosyl] gypsogenic acid_qt 82793-04-2 [H][C@@]8(O[C@H]7CC[C@]6(C)[C@@]5([H])CCC4[C@@H]1CCC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@]7(C)C(=O)O)O[C@H](CO)C(O)[C@H](O)[C@H]8O 0 SMIT09211 MOL007852 itcm_i_13732 13733 2-deoxy-d-ribitol1 10796791 C(CO)[C@@H]([C@@H](CO)O)O 0 SMIT15004 TCMID_I_5207 itcm_i_13733 13734 stenol 112-92-5 8221 CHEMBL24640 CCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCO 0 SMIT06639 MOL004784 itcm_i_13734 13735 3-o-(Β-d-glucopyranosiduronic acid) oleanolic acid 14314623 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O 0 SMIT13050 MOL012277 itcm_i_13735 13736 gypenoside iv 68406-26-8 CC/C(C)=C/CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)C3CC[C@]4(C)C5CCC6C(C)(C)C(CC[C@]6(C)C5C[C@H](O)C34)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 SMIT10971 TCMID_I_25608 MOL009891 itcm_i_13736 13737 (2s,5r)-2-isopropenyl-5-methyl-1-cyclohexanone 10534862 C[C@@H]1CC[C@H](C(=O)C1)C(=C)C 0 SMIT12720 MOL011876 itcm_i_13737 13739 1,4-diethyl-1,4-dimethyl-2,5-cyclohexadiene 572347 CCC1(C=CC(C=C1)(C)CC)C 0 SMIT13591 MOL012865 itcm_i_13739 13740 butyl octanoate 589-75-3 11517 CCCCCCCC(=O)OCCCC CCCCCCCC(=O)OCCCC 0 SMIT03675 MOL001225 itcm_i_13740 13741 3-o-galloyl quinicacid 460894 C1C([C@@H](C(C[C@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 1 SMIT15447 TCMID_I_8115 itcm_i_13741 13742 senkyunolide-p 91731751 CCCCC1C23CCC(C=C2C(=O)O1)C4C3C5=C(CC4)/C(=C/CCC)/OC5=O CCCCC1C23CCC(C=C2C(=O)O1)C4C3C5=C(CC4)C(=CCCC)OC5=O 0 SMIT04407 MOL002103 itcm_i_13742 13743 Α-cedrol SMIT14608 TCMID_I_3354 itcm_i_13743 13744 7-hydroxy-2-[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone 22052-75-1 5491513 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT05699 MOL003661 itcm_i_13744 13745 lysimachigenoside f CCC(C)C(=O)OC[C@@]89[C@H](OC(C)=O)C[C@]7(C)/C(=C\C[C@@H]6[C@]5(C)CC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]2OC(CO[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H]3O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C5CC[C@]67C)C8CC(C)(C)C[C@H]9O[C@@H]%10OC(CO)[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT12736 MOL011894 itcm_i_13745 13747 octacosanol 557-61-9 68406 CHEMBL1951714 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT03156 TCMID_I_26350 MOL000598 itcm_i_13747 13748 vananote 100-06-1 7476 CHEMBL401912 CC(=O)C1=CC=C(C=C1)OC CC(=O)C1=CC=C(C=C1)OC 1 SMIT12635 MOL011783 itcm_i_13748 13749 3-methoxyanisole 151-10-0 9025 CHEMBL2252486 COC1=CC(=CC=C1)OC COC1=CC(=CC=C1)OC 1 SMIT03258 MOL000718 itcm_i_13749 13750 glansrin a c1c(c(c(c(c1C(=O)O)Oc1c(cc2c(-c3c(cc(c(c3O)O)O)C(=O)OC[C@@H]3[C@@H](OC2=O)[C@H]2[C@H]([C@@H](O3)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3c(-c4c(C(=O)O2)cc(c(c4O)O)O)c(c(c(c3)O)O)O)c1O)O)O)O)O SMIT10283 TCMID_I_8503 MOL009106 itcm_i_13750 13751 rutaevine acetate CC(=O)O[C@H]6C(=O)CC2C(C)(C)O[C@@H]1CC(=O)OCC12[C@@H]7CC[C@@]5(C)C(c3ccoc3)OC(=O)C4OC45[C@]67C 1 SMIT05941 TCMID_I_25350 MOL003941 itcm_i_13751 13752 stemotinine 85644-15-1 101160220 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2C[C@H](O3)CC[C@]45C[C@H](C(=O)O5)C CC1CC(OC1=O)C2CCC34N2CC(O3)CCC45CC(C(=O)O5)C 0 SMIT00762 TCMID_I_20292 MOL009436 itcm_i_13752 13753 7-epitaxol 105454-04-4 184492 CHEMBL503883 CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C 3 SMIT02799 TCMID_I_7026 MOL000133 itcm_i_13753 13754 3-(4-methylpent-3-enyl)thiophene 62429-57-6 566107 CC(=CCCC1=CSC=C1)C CC(=CCCC1=CSC=C1)C 1 SMIT13142 MOL012384 itcm_i_13754 13755 zizyphussaponin ii SMIT18290 TCMID_I_23001 itcm_i_13755 13756 ethyl 6-acetoxyhexanoate 104986-28-9 113640 CCOC(=O)CCCCCOC(=O)C CCOC(=O)CCCCCOC(=O)C 0 SMIT09647 MOL008340 itcm_i_13756 13757 3-hydroxyglabrol (ii) SMIT19250 TCMID_I_31195 itcm_i_13757 13758 8-methyl-heptadecane 13287-23-5 292723 CCCCCCCCCC(C)CCCCCCC CCCCCCCCCC(C)CCCCCCC 0 SMIT13380 MOL012641 itcm_i_13758 13760 turmeronol b 131651-38-2 10955433 CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O 1 SMIT03452 MOL000966 itcm_i_13760 13761 (r)-(-)-agrimol b 101687152 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O 1 SMIT19001 TCMID_I_25926 itcm_i_13761 13762 stigmasterol-3-glucoside 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT12737 MOL011895 itcm_i_13762 13763 yangambin 13060-14-5 443028 CHEMBL454592 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2 SMIT08973 TCMID_I_28747 MOL007563 itcm_i_13763 13764 5-beta-androstane-3alpha,17-beta-diol itcm_i_13764 13765 ulmoside_qt 67708-72-9 [H][C@@]34/C=C\O[C@@H](OC2O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](O)[C@H]2O)[C@]3([H])/C(CO)=C\[C@H]4O 0 SMIT10237 MOL009051 itcm_i_13765 13767 sulfur TCMID_I_23153 itcm_i_13767 13768 3-dehydrodeoxyandrographolide 101127100 C[C@@]12CCC(=O)[C@@]([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO 0 SMIT14947 TCMID_I_4900 itcm_i_13768 13769 ()-aromadendrene 489-39-4 11095734 CHEMBL2269083 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT02855 MOL000208 itcm_i_13769 13770 nonacosanediol-6,8 96850-33-8 130335 CHEMBL336634 CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O 0 SMIT07144 TCMID_I_15653 MOL005371 itcm_i_13770 13771 phellavin_qt CC(C)(O)CCc3c(O)cc2OC(c1ccc(O)cc1)[C@@H](O)C(=O)c2c3O 2 SMIT04848 MOL002641 itcm_i_13771 13772 isocaryophyllene 87-44-5 5281522 CHEMBL448700 C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT03951 TCMID_I_28871 MOL001556 itcm_i_13772 13773 6-methylcodeine SMIT16567 TCMID_I_14241 itcm_i_13773 13774 peonidin 134-01-0 441773 CHEMBL1277324 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O 3 SMIT08333 TCMID_I_16887 MOL006765 itcm_i_13774 13776 licorice-saponin b2 C/C2=C/C[C@]1(C(C)C)CC[C@@](C)(O1)[C@H](C)CC[C@@](C)(O)[C@@H](O)CC2 0 SMIT06744 MOL004899 itcm_i_13776 13777 tanshinol a 5321622 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO 3 SMIT08588 cf_1890 TCMID_I_20667 MOL007080 itcm_i_13777 13778 valine TCMID_I_22308 itcm_i_13778 13779 beta-d-apiose 36465-64-2 441474 C1[C@@]([C@H]([C@@H](O1)O)O)(CO)O C1C(C(C(O1)O)O)(CO)O 0 SMIT04065 MOL001692 itcm_i_13779 13780 (+)-acuminatin 41744-39-2 6441048 CHEMBL571195 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC 2 SMIT14177 TCMID_I_592 itcm_i_13780 13781 sessilifoliamide d 12116762 CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)C(=O)C[C@@H](C)C(=O)OC CCC(C1CCCCN2C1CCC2=O)C(=O)CC(C)C(=O)OC 0 SMIT10546 MOL009415 itcm_i_13781 13782 estrone 53-16-7 5870 CHEMBL1405 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O 1 SMIT11885 TCMID_I_7386 MOL010921 itcm_i_13782 13783 sweroside aglycone 15215-11-9 203797 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O C=CC1C2CCOC(=O)C2=COC1O 0 SMIT03200 MOL000651 itcm_i_13783 13784 gypinoside lxvii C/C(C)=C/CCC(O)(COC1OC(CO)C(O)C(O)C1O)C2CCC3(C)C2CCC6C3(C)CCC5C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11067 TCMID_I_25601 MOL009988 itcm_i_13784 13785 smiglaside c 11972467 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)OC(=O)C)O)OC(=O)C 2 SMIT13817 TCMID_I_20006 MOL013122 itcm_i_13785 13786 3Β-acetoxydammar-24-ene C/C(C)=C\CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](O)C[C@H]2CC[C@]34C 0 SMIT03617 MOL001149 itcm_i_13786 13787 (-)-gallocatechin gallate 4233-96-9 199472 CHEMBL264938 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT07533 MOL005830 itcm_i_13787 13788 edultin 15591-75-0 5317013 CHEMBL1302068 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C 2 SMIT05657 TCMID_I_6708 MOL003612 itcm_i_13788 13789 alloaromadendrene oxide 25246-27-9 10899740 CHEMBL3120657 C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C CC1CCC2C1C3C(C3(C)C)CCC2=C 0 SMIT12715 MOL011871 itcm_i_13789 13790 morellic acid 5304-71-2 54580250 CHEMBL1765391 CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C 1 SMIT05873 TCMID_I_31704 MOL003863 itcm_i_13790 13791 phrymarolin-ii 23720-86-7 COc2cc1OCOc1cc2C5OC[C@@]6(OC(C)=O)[C@@H](Oc4ccc3OCOc3c4)OC[C@@H]56 2 SMIT04011 TCMID_I_31798 MOL001626 itcm_i_13791 13792 3-Β-d-glucopyranosyl-3-epi-2-isocucurbic acid C=C[C@H]1[C@H](O)O/C=C(C(=O)OC)\[C@H]1C[C@H]2O[C@H](C)[C@H](C)O2 0 SMIT07851 MOL006194 itcm_i_13792 13793 3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate 11281091 CC(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC 2 SMIT13013 MOL012225 itcm_i_13793 13794 isoarctigenin 119030-66-9 11164637 COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC)OC COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)O)OC)OC 2 SMIT01457 TCMID_I_11233 itcm_i_13794 13795 tamarixinol (i) 119708-39-3 171649 CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O 1 SMIT18807 TCMID_I_25223 itcm_i_13795 13796 melatonin 73-31-4 896 CHEMBL45 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC 2 SMIT03857 TCMID_I_28735 MOL001431 itcm_i_13796 13797 yadanzioside h 95258-21-2 101659162 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT18252 TCMID_I_22851 MOL008089 itcm_i_13797 13799 ligupurpuroside b 147396-02-9 10101498 CHEMBL443461 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O 2 SMIT08154 TCMID_I_12812 MOL006550 itcm_i_13799 13800 triptofordinine a1 CC(=O)OCC24C(OC(=O)/C=C/c1ccccc1)CC[C@](C)(O)C26O[C@@](C)(C)C([C@@H](OC(=O)c3cccnc3)C4OC(=O)c5ccccc5)C6OC(C)=O 3 SMIT18073 cf_7084 TCMID_I_21993 itcm_i_13800 13801 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 552-57-8 9851181 CHEMBL454778 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 SMIT12494 MOL011621 itcm_i_13801 13802 heracleifolinoside f_qt CC(CC(=O)[C@@H](O)C(C)(C)O)[C@H]4C(=O)C(O)C5(C)/C2=C/C[C@@H]1C(C)(C)C(O)CCC13C[C@@]23CCC45C 0 SMIT12853 MOL012039 itcm_i_13802 13803 n-methylhomoveratrylamine 3490-06-0 77039 CHEMBL1404381 CNCCC1=CC(=C(C=C1)OC)OC CNCCC1=CC(=C(C=C1)OC)OC 1 SMIT06613 MOL004754 itcm_i_13803 13804 methyl lucidenate e2 21633084 CHEMBL512830 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C 0 SMIT01243 TCMID_I_14552 MOL011307 itcm_i_13804 13805 alpha-fetpineol SMIT18328 TCMID_I_23309 itcm_i_13805 13806 lysimachigenoside c OC[C@@H]1O[C@@H](O[C@@H](CC[C@H]2O[C@H]3CC[C@@]([C@@H](CCC4[C@]5(C)C[C@H](O)[C@]6(CO)C4CC(C)(C)[C@@H](O)[C@H]6O)[C@@]5(C)CC7)(C)C7C3(C)C)C[C@@H]2O[C@H]8O[C@H](CO)[C@H](O)C(O)[C@@H]8O)[C@H](O[C@H]9O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@@H]1O 0 SMIT12731 MOL011889 itcm_i_13806 13807 esen 85-44-9 6811 CHEMBL1371297 C1=CC=C2C(=C1)C(=O)OC2=O C1=CC=C2C(=C1)C(=O)OC2=O 1 SMIT09564 MOL008250 itcm_i_13807 13808 guggulsterol-y CC(C)(O)CCC[C@](C)(O)[C@H]4[C@@H](O)CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C 0 SMIT03517 MOL001038 itcm_i_13808 13809 dimethyl d-malate 70681-41-3 11062697 COC(=O)C[C@H](C(=O)OC)O COC(=O)CC(C(=O)OC)O 0 SMIT04483 MOL002188 itcm_i_13809 13810 ulmoidol 15819326 CHEMBL495472 C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5[C@H]7[C@@H]([C@@]4([C@@H]2[C@H]1C)OC3=O)O7)C)O)O)C)C CC1CCC23CCC4(C5(CCC6C(=C)C(C(CC6(C5C7C(C4(C2C1C)OC3=O)O7)C)O)O)C)C 0 SMIT08159 MOL006555 itcm_i_13810 13811 3,6,6-trimethyl-2,4-cycloheptadien-1-one 2767-18-2 14314225 CC1=CC(=O)CC(C=C1)(C)C CC1=CC(=O)CC(C=C1)(C)C 0 SMIT18041 TCMID_I_21930 itcm_i_13811 13812 4h-dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-5,6,7-trimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (s-(r*,r*))- 115452-09-0 3082725 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC 4 SMIT06098 MOL004128 itcm_i_13812 13813 2,3,5-trimethyl-hexane 1069-53-0 14045 CC(C)CC(C)C(C)C CC(C)CC(C)C(C)C 0 SMIT10891 MOL009808 itcm_i_13813 13814 5',6'-dehydroguiachrysine 101159090 CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@H]([C@@H]3O)[C@H]\6C[C@H]7[C@@]5(CC[N+]7(C/C6=C\CO)C)C8=CC=CC=C84)C9=C(C=C2)C1=C(N9)C=CC=C1OC CCC1=C[N+]2=C(C=C1C3=CN4C5C(C3O)C6CC7C5(CC[N+]7(CC6=CCO)C)C8=CC=CC=C84)C9=C(C=C2)C1=C(N9)C=CC=C1OC 5 cf_4058 TCMID_I_4925 itcm_i_13814 13815 flavidin 83924-98-5 158594 C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O 2 SMIT04826 TCMID_I_7810 MOL002614 itcm_i_13815 13816 5-methylfurfural 620-02-0 12097 CHEMBL2230304 CC1=CC=C(O1)C=O CC1=CC=C(O1)C=O 1 SMIT06089 TCMID_I_39215 MOL004119 itcm_i_13816 13817 3,6-dimethyldecane 17312-53-7 519395 CCCCC(C)CCC(C)CC CCCCC(C)CCC(C)CC 0 SMIT13307 TCMID_I_40780 MOL012563 itcm_i_13817 13818 (r,e)-3-(3-ethoxy-4-hydroxyphenyl)-2-((3-(3-ethoxy-4-hydroxyphenyl)acryloyl)oxy)propanoic acid C=CC1[C@H](O)O/C=C(C(=O)OC)\C1C[C@@H]2O[C@H](C)[C@H](C)O2 0 SMIT07849 MOL006192 itcm_i_13818 13819 mg itcm_i_13819 13820 stigmast-4-ene-3,6a-diol 113626-76-9 57525687 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4=CC(CC[C@]34C)O)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C 0 SMIT07994 MOL006353 itcm_i_13820 13821 daturametelin a 113683-15-1 101592187 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC6C(C(C(C(O6)CO)O)O)O 0 SMIT12379 TCMID_I_4665 MOL011494 itcm_i_13821 13822 cyclolinopeptidesi SMIT19019 TCMID_I_26063 itcm_i_13822 13823 25-o-anhydrocimigenol-3-beta-d-xylopyranoside C[C@H](C)C1OC28OC1CC(C)[C@@H]2C7(C)CCC36CC35CC[C@H](OC4OCC(C)C(O)C4O)C(C)(C)[C@@H]5CC[C@@H]6C7(C)C8O 0 SMIT12830 TCMID_I_30394 MOL012013 itcm_i_13823 13824 neocurcumenol 10933423 C[C@H]1CCC2=C(C[C@@]3(C(=C(C)C)C[C@]12O3)O)C CC1CCC2=C(CC3(C(=C(C)C)CC12O3)O)C 0 SMIT06232 TCMID_I_15370 MOL004286 itcm_i_13824 13825 xanthinin 153483-31-9 160533 CHEMBL1982362 CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2 CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2 0 cf_1028 TCMID_I_22741 itcm_i_13825 13827 ethyl 2-decenoate 7367-88-6 5463904 CCCCCCC/C=C/C(=O)OCC CCCCCCCC=CC(=O)OCC 0 SMIT11777 MOL010781 itcm_i_13827 13828 1-methoxyphaseollidin CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)C 2 SMIT06790 MOL004959 itcm_i_13828 13829 bisaborosaol d 101608764 CC(C1CCC(=CC1)C(=O)O)C(/C=C/C(C)(C)OO)O CC(C1CCC(=CC1)C(=O)O)C(C=CC(C)(C)OO)O 0 SMIT14483 cf_4169 TCMID_I_2422 itcm_i_13829 13830 ea-fructofuranoside 81024-99-9 133590 CCO[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO CCOC1(C(C(C(O1)CO)O)O)CO 0 SMIT03354 MOL000835 itcm_i_13830 13831 gulutamine 26717-13-5 N[C@@H](CCC(O)=O)C(O)=O 0 SMIT02733 MOL000052 itcm_i_13831 13832 9-octadecenal 5090-41-5 5283381 CHEMBL190707 CCCCCCCC/C=C/CCCCCCCC=O CCCCCCCCC=CCCCCCCCC=O 0 SMIT11667 MOL010654 itcm_i_13832 13833 isoononin 5318619 COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT06787 TCMID_I_11573 MOL004956 itcm_i_13833 13834 decatriene 96444-01-8 6365714 CCCC/C=C/C=C/C=C CCCCC=CC=CC=C 0 SMIT03572 MOL001100 itcm_i_13834 13835 gomisin t 75629-20-8 5317805 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)OC)OC)O CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)O 2 SMIT10134 TCMID_I_8925 MOL008931 itcm_i_13835 13836 zinc02017307 53219-21-9 87671 CCC(=C)CCCC(C)(C)O CCC(=C)CCCC(C)(C)O 0 SMIT05042 MOL002873 itcm_i_13836 13837 methyl (e)-nonadec-10-enoate 84675-68-3 5364486 CCCCCCCC/C=C/CCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCC(=O)OC 0 SMIT10816 MOL009729 itcm_i_13837 13838 mudanpinoic,acid,a COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08828 TCMID_I_28700 MOL007380 itcm_i_13838 13840 ganoderic acid n 110241-19-5 131751706 CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 SMIT12139 MOL011211 itcm_i_13840 13841 ethyl icosanoate 18281-05-5 29009 CCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCC(=O)OCC 0 SMIT03897 MOL001492 itcm_i_13841 13842 (z)-2-((4r,5r,6s)-4,5-dihydroxy-6-((2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)cyclohex-2-enylidene)acetonitrile C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT12265 MOL011346 itcm_i_13842 13843 gypenoside lxxvii C1[C@H](C([C@@H]2[C@@H](C1)[C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)(C)C)O SMIT11012 TCMID_I_9178 MOL009932 itcm_i_13843 13844 baicalein-7-o-Β-d-glucopyranoside 57396-78-8 5320313 CHEMBL516858 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT14433 TCMID_I_2103 itcm_i_13844 13845 6-gingediol-3-acetate 143519-17-9 CCCCCC(CC(CCc1ccc(c(c1)OC)O)OC(=O)C)O 1 SMIT04716 MOL002491 itcm_i_13845 13846 scabioside d SMIT19562 TCMID_I_19429 itcm_i_13846 13847 3-o-[methyl-Β-d-glucopyranosiduronate]-28-o-Β-d-glucopyranosyl oleanolic acid C(=O)([C@]12CC[C@]3([C@@]4(CC[C@H]5C([C@@H](O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)C(=O)OC)CC[C@@]5([C@H]4CC=C3[C@@H]2CC(CC1)(C)C)C)(C)C)C)C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO SMIT13051 MOL012278 itcm_i_13847 13848 kihadanin b 73793-68-7 156766 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C 0 SMIT16187 cf_602 TCMID_I_12222 itcm_i_13848 13849 beta-bourbonene 5208-59-3 62566 CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=C)C CC(C)C1CCC2(C1C3C2CCC3=C)C 0 SMIT03168 TCMID_I_28170 MOL000611 itcm_i_13849 13850 stigmasta-5,22-diene-3beta,7alpha-diol 64998-19-2 21769896 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 SMIT04160 MOL001804 itcm_i_13850 13851 2-methoxy-4-vinylphenol_qt COc3cc(C[C@@H]1COC[C@@H]1[C@@H](O)c2ccc(O)c(OC)c2)ccc3O 2 SMIT04120 MOL001754 itcm_i_13851 13852 cumalic acid 500-05-0 68141 CHEMBL216734 C1=CC(=O)OC=C1C(=O)O C1=CC(=O)OC=C1C(=O)O 1 SMIT04968 MOL002783 itcm_i_13852 13853 pronuciferin 2128-60-1 200480 CHEMBL237766 CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC 1 SMIT10336 MOL009172 itcm_i_13853 13854 ikarisoside f 113558-14-8 13964061 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(CO5)O)O)O)O)O 3 SMIT06359 TCMID_I_10962 MOL004435 itcm_i_13854 13855 curculigin b 143601-10-9 197492 CC1=C(C(=CC(=C1Cl)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)OC)Cl CC1=C(C(=CC(=C1Cl)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)OC)Cl 1 cf_5554 TCMID_I_4381 itcm_i_13855 13856 non 334-48-5 2969 CHEMBL107498 CCCCCCCCCC(=O)O CCCCCCCCCC(=O)O 0 SMIT04023 MOL001640 itcm_i_13856 13857 ds 98503-29-8 CCO[S](=O)(=O)OCC 0 SMIT11775 MOL010779 itcm_i_13857 13858 4β-methoxycostuslactone C=C2CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]3[C@H]2CC[C@]3(C)OC 0 cf_4283 TCMID_I_13892 itcm_i_13858 13859 lucidin omega-methyl ether 79560-36-4 149782 CHEMBL485454 COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT07825 MOL006166 itcm_i_13859 13860 gingerdione 61871-71-4 162952 CHEMBL2071439 CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT07791 TCMID_I_24562 MOL006125 itcm_i_13860 13861 methyl(2,4-dihydroxy-3-formyl-6-methoxy)phenylketone 52117-67-6 610933 CC(=O)C1=C(C=C(C(=C1O)C=O)O)OC 1 SMIT19355 TCMID_I_31588 itcm_i_13861 13862 cimilactone a_qt CC(=O)OC5CC13CC12CCC(O)C(C)(C)[C@H]2CC[C@H]3C6(C)CC4OC(=O)CC(C)[C@H]4C56C 0 SMIT12875 MOL012064 itcm_i_13862 13863 notoginsenoside l 85352630 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT16944 cf_4834 TCMID_I_15821 itcm_i_13863 13864 2'-o-polygalacin d2 O=c5c(O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc6cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)[C@H]3O)c(O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)c(O)c56 3 SMIT07679 MOL005998 itcm_i_13864 13865 glycerol palmitate 32899-41-5 3084463 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O CCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT03370 MOL000858 itcm_i_13865 13867 6beta,7beta-epoxy-8-epi-splendoside 11166049 CHEMBL514583 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]2(CO)O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=COC(C2C1C3C(C2(CO)O)O3)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT10651 MOL009532 itcm_i_13867 13868 4'-hydroxy-3'-methoxycinnamaldehyde 20649-42-7 5280536 CHEMBL242529 COC1=C(C=CC(=C1)/C=C/C=O)O COC1=C(C=CC(=C1)C=CC=O)O 1 SMIT05302 MOL003179 itcm_i_13868 13869 4,2',4',alpha-tetrahydroxydihydrochalcone 14632193 CHEMBL2397762 C1=CC(=CC=C1C[C@H](C(=O)C2=C(C=C(C=C2)O)O)O)O C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)O)O 2 SMIT06806 MOL004979 itcm_i_13869 13870 2'-methoxykurarinone 270249-38-2 11982641 CHEMBL496451 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C 2 SMIT16513 TCMID_I_13978 itcm_i_13870 13871 Β-amyrin acetate 1616-93-9 92156 CHEMBL489760 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT00395 TCMID_I_1112 MOL000286|MOL003344 itcm_i_13871 13872 mukurozisaponin x 87733-77-5 [H][C@@]9(O[C@@H]1[C@@H](O)C[C@@H](CO)O[C@H]1OC(=O)[C@]28CCC(C)(C)C[C@@]2([H])C7CC[C@]6([H])[C@@]5(C)CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)CC8)O[C@H](CO)[C@@H](O)C[C@H]9O 0 SMIT11410 TCMID_I_15027 MOL010354 itcm_i_13872 13873 3,5-di-o-caffeoylquinic,acid COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT08777 TCMID_I_29888 MOL007315 itcm_i_13873 13874 mogroside v 88901-36-4 24721270 CHEMBL1829228 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)C 0 SMIT11216 MOL010146 itcm_i_13874 13875 amyrin palmitate 1487793 165382 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)(C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT02978 MOL000363 itcm_i_13875 13876 3-phenyldecane 4621-36-7 20740 CCCCCCCC(CC)C1=CC=CC=C1 CCCCCCCC(CC)C1=CC=CC=C1 1 SMIT10150 cf_5456 TCMID_I_17090 MOL008950 itcm_i_13876 13878 xanthorrhizol 30199-26-9 93135 CHEMBL460033 CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)O CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O 1 SMIT04733 MOL002513 itcm_i_13878 13879 wln: qr bq dq 533-73-3 10787 CHEMBL3092389 C1=CC(=C(C=C1O)O)O C1=CC(=C(C=C1O)O)O 1 SMIT05256 MOL003123 itcm_i_13879 13880 3-methoxypyridazine 19064-65-4 292493 COC1=NN=CC=C1 COC1=NN=CC=C1 1 SMIT05107 MOL002960 itcm_i_13880 13881 (+)-2-n-methylfangchinoline CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09878 TCMID_I_14434 MOL008616 itcm_i_13881 13882 n3-oxalyl-l-2,3-diaminopropanoate 5302-45-4 440259 C([C@@H](C(=O)O)N)NC(=O)C(=O)O C(C(C(=O)O)N)NC(=O)C(=O)O 0 SMIT08905 MOL007473 itcm_i_13882 13883 alpha-dirchroine 10968628 C1C[C@H]2[C@H](C[C@@](O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1 2 SMIT02534 TCMID_I_30908 itcm_i_13883 13884 undecenal 1337-83-3 62447 CCCCCCCCC=CC=O CCCCCCCCC=CC=O 0 SMIT02784 MOL000115 itcm_i_13884 13885 3-o-[Β-d-glucuronopyranosyl-(1?)-o-Β-d-glucuronopyranosyl]-24-hydroxyglabrolide SMIT15639 TCMID_I_8763 itcm_i_13885 13886 moracin m-3'-o-Β-d-glucopyranoside OCC4O[C@@H](Oc3cc(O)cc(c2cc1ccccc1o2)c3)C(O)C(O)C4O 3 SMIT13449 MOL012715 itcm_i_13886 13887 2-methyl-5-(1-methylene)-1,3-cyclohexadiene C/C\1=C/2C[C@@H](/C=C1)C2 0 SMIT04466 MOL002169 itcm_i_13887 13888 paraldehyde 123-63-7 31264 CHEMBL1410743 CC1OC(OC(O1)C)C CC1OC(OC(O1)C)C 0 SMIT06933 MOL005132 itcm_i_13888 13889 achyranthoside c butyl dimethyl ester CCCCOC(=O)[C@H]8OC(O[C@H]7CCC6(C)C5C/C=C\4C3C/C=C\2C(CC(C)(C)C=O)(O[C@H]1OC(CO)C(O)C(O)C1O)CC23CCC4(C)C5(C)CC[C@H]6C7(C)C)C(O)C(O[C@@H](OCC(=O)OC)C(O)C(=O)OC)C8O 0 SMIT13235 MOL012486 itcm_i_13889 13890 rugosicacid b 101606459 CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@](C2)(O3)O)C(=O)O)O)C 0 SMIT17510 TCMID_I_19036 itcm_i_13890 13891 5 Ξ-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone 21770240 C[C@@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC 2 SMIT15849 TCMID_I_10177 itcm_i_13891 13892 syringaresnol diglucoside 96038-87-8 73636 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC 2 SMIT09270 MOL007921 itcm_i_13892 13893 1-(5,7,8-trimethoxy-2,2-dimethylchromen-6-yl)ethanone 482-07-5 624052 CC(=O)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC CC(=O)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC 1 SMIT05957 MOL003960 itcm_i_13893 13894 2,3-pentadione 600-14-6 11747 CHEMBL192809 CCC(=O)C(=O)C CCC(=O)C(=O)C 0 SMIT09907 MOL008664 itcm_i_13894 13895 chrysanthemaxanthin 27780-11-6 21160900 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O 0 SMIT06410 cf_4462 TCMID_I_3592 MOL004492 itcm_i_13895 13896 isocembrene 11149974 C/C/1=C\CCC(=C)/C=C/C(CC/C(=C/CC1)/C)C(C)C CC1=CCCC(=C)C=CC(CCC(=CCC1)C)C(C)C 0 SMIT03723 TCMID_I_29297 MOL001276 itcm_i_13896 13897 methyl (4s,5e,6s)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate 30164-95-5 CC(C)[C@H](Oc1ccc(C=O)cc1)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)C(=O)N[C@@H](CC(C)(C)C)C(N)=O 2 SMIT06969 MOL005172 itcm_i_13897 13898 liquidambronovicacid SMIT16316 TCMID_I_12900 itcm_i_13898 13899 ganoderic acid mi 110024-16-3 131751712 CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O 0 SMIT12137 MOL011209 itcm_i_13899 13900 benzyl ethyl alcohol 22258 6054 CHEMBL448500 C1=CC=C(C=C1)CCO C1=CC=C(C=C1)CCO 1 SMIT14453 TCMID_I_2284 itcm_i_13900 13901 ginsenoside rh9_qt C/C(C)=C/C5CC(C)(O)[C@H]1CCC4(C)[C@@H]1C(CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C)O5 0 SMIT13398 MOL012659 itcm_i_13901 13902 glo 50-99-7 107526 CHEMBL448805 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O C(C(C(C(C(C=O)O)O)O)O)O 0 SMIT03272 MOL000734 itcm_i_13902 13903 (+)-medioresinol di-o-Β-d-glucopyranoside SMIT16446 TCMID_I_13634 itcm_i_13903 13904 hamanasicacid a 101678943 CC(=CCC[C@@](C)([C@@H]1CCC(=CC1)C(=O)O)O)C 0 SMIT15700 TCMID_I_9202 itcm_i_13904 13905 2h-pyran-4-acetic acid, 2-(beta-d-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2s,3e,4s)- 84638-44-8 6440747 COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C(=CCO)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT06992 MOL005200 itcm_i_13905 13906 glucocapparin 497-77-8 5281133 CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O 0 SMIT02703 MOL000013 itcm_i_13906 13907 1,1,5-trimethyl-2-formylcyclohexa-2,5-diene-4-one 23985-22-0 CC1=CC(C(=CC1=O)C=O)(C)C 0 SMIT00863 TCMID_I_21941 MOL008272 itcm_i_13907 13908 myrrhanone a 350809-44-8 102242791 C/C(=C\CC[C@@H]1[C@]2(CCC(=O)C([C@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/CO CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)CO 0 SMIT03508 TCMID_I_15201 MOL001027 itcm_i_13908 13909 ()-alpha-longipinene O=C(/C=C/c1ccc(O)cc1)\C4=C(O)\[C@@](O)([C@H]2O[C@H](O)[C@@H](O)C(CO)C2O)\C(/C(O)=C/3N[C@H](O)[C@@H](O)[C@H]3O)=C(O)/C4=O 1 SMIT05598 MOL003541 itcm_i_13909 13910 daturameteloside e_qt C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT12391 MOL011506 itcm_i_13910 13911 3,3',5,5',7-pentahydroflavanone O=C3c1c(O)cc(O)cc1OC(c2cc(O)cc(O)c2)C3O.[H2O].O=C3c1c(O)cc(O)cc1OC(c2cc(O)cc(O)c2)C3O cf_6469 itcm_i_13911 13912 hexylbenzoate 6789-88-4 23235 CHEMBL2260717 CCCCCCOC(=O)C1=CC=CC=C1 CCCCCCOC(=O)C1=CC=CC=C1 1 SMIT11619 MOL010598 itcm_i_13912 13913 t-muurolol 19912-62-0 3084331 CHEMBL2228956 CC1=C[C@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT05594 TCMID_I_15133 MOL003537 itcm_i_13913 13914 wilfornine a 345954-00-9 44584747 CHEMBL502989 CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT05360 TCMID_I_22670 MOL003255 itcm_i_13914 13915 7-hydroxycoumarin 93-35-6 5281426 CHEMBL51628 C1=CC(=CC2=C1C=CC(=O)O2)O C1=CC(=CC2=C1C=CC(=O)O2)O 2 SMIT05882 TCMID_I_35414 MOL003875 itcm_i_13915 13916 lanosta-8,24-dien-3-ol,3-acetate 2671-68-3 11190577 CHEMBL3138644 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C 0 SMIT07299 MOL005557 itcm_i_13916 13917 [(2r,3s,4s,5r,6s)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 11297287 CHEMBL449495 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT10280 MOL009103 itcm_i_13917 13918 tda 95-80-7 7261 CHEMBL541230 CC1=C(C=C(C=C1)N)N CC1=C(C=C(C=C1)N)N 1 SMIT06532 MOL004647 itcm_i_13918 13921 1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol 144106-77-4 10038555 CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C 2 SMIT09253 MOL007897 itcm_i_13921 13922 1,6-dihydroxy-2,4-dimethoxyanthraquinone 142878-33-9 126726 COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)O)OC COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)O)OC 2 SMIT01207 TCMID_I_5817 MOL009498 itcm_i_13922 13923 methylcytisine 670971 CHEMBL1085045 CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 1 SMIT02324 TCMID_I_24867 itcm_i_13923 13924 aglycone of yadanzioside d COC(=O)[C@@]35OCC24[C@@H](C[C@H]1/C(C)=C\[C@H](O)[C@@H](O)[C@]1(C)C2[C@@H](O)[C@@H]3O)OC(=O)[C@H](OC(C)=O)[C@H]45 0 SMIT14186 cf_5711 TCMID_I_748 itcm_i_13924 13925 gancaonin a 27762-99-8 5317478 CHEMBL4453259 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C 3 SMIT06703 TCMID_I_8133 MOL004856 itcm_i_13925 13926 dehydrogeraniin 81967-70-6 5481200 C1[C@@H]2[C@@H]3[C@@H](C([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C9=C8[C@@H]2C(=CC(=O)[C@@](C2(O)O)(O9)O)C(=O)O1)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C9=C8C2C(=CC(=O)C(C2(O)O)(O9)O)C(=O)O1)O)O 3 SMIT06880 MOL005064 itcm_i_13926 13928 isoprotostemonine 27495-40-5 10024975 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C\5/C(=C(C(=O)O5)C)OC)/O4)C CC1CC(OC1=O)C2CCC3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C 0 SMIT10530 MOL009393 itcm_i_13928 13929 hemo-sol 5989-27-5 440917 CHEMBL449062 CC1=CC[C@@H](CC1)C(=C)C CC1=CCC(CC1)C(=C)C 0 SMIT02712 MOL000023 itcm_i_13929 13932 biacetyl 431-03-8 650 CHEMBL365809 CC(=O)C(=O)C CC(=O)C(=O)C 0 SMIT09906 MOL008663 itcm_i_13932 13933 curcumenol 19431-84-6 167812 C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O 0 SMIT06202 TCMID_I_4392 MOL004249 itcm_i_13933 13934 cynatratoside b 97399-97-8 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@H]4CC[C@@]5([C@H]6CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC(=O)[C@@H]6CC=C5C4)C)C)C)C)OC)O 0 SMIT07356 MOL005630 itcm_i_13934 13935 poriferast-5-en-3beta-ol 83-47-6 457801 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT04135 MOL001771 itcm_i_13935 13937 3Β-[(o-Α-l-rhamnopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-ribopyranosyl-(1?)-o-Α-l-rhamnopyranosyl-(1?)-Α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid Β-d-glucopy-ranosyl ester SMIT17446 TCMID_I_18700 itcm_i_13937 13938 iristectorene b 156791-81-0 44559085 CHEMBL445222 CCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)\C=O)/CC[C@]([C@@]1(C)CC/C=C(\C)/[C@@H](C/C=C(\C)/CCC=C(C)C)O)(C)O CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)(C)O 0 SMIT05781 MOL003757 itcm_i_13938 13939 2,4,5,6-tetrahydroxyphenanthrene 129206075 C1=CC2=CC(=CC(=C2C3=C1C=CC(=C3O)O)O)O C1=CC2=CC(=CC(=C2C3=C1C=CC(=C3O)O)O)O 3 SMIT10852 MOL009768 itcm_i_13939 13940 oleanolicacid 3-o-Β-d-glucopyranosyl(1?)-Β-d-ribopyranosyl(1?)-Α-l-rhamnopyranos-yl(1?)-Α-l-arabinopyranoside SMIT16980 TCMID_I_16047 itcm_i_13940 13941 21987_fluka 554-61-0 79044 CHEMBL2286984 CC1=CC2C(C2(C)C)CC1 CC1=CC2C(C2(C)C)CC1 0 SMIT04766 MOL002547 itcm_i_13941 13942 19435-97-3 19435-97-3 3084311 CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C CC1=CC2C(CCC(C2CC1)(C)O)C(C)C 0 SMIT09289 MOL007946 itcm_i_13942 13943 d-quinovitol 71075-63-3 151266 C[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O CC(C(C(C(CO)O)O)O)O 0 SMIT17409 cf_4972 TCMID_I_18428 itcm_i_13943 13944 anemarsaponin e_qt C/C(C)=C/CC[C@H](C)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)[C@H]3CC4 0 SMIT06449 MOL004542 itcm_i_13944 13945 9alpha-o-methylstemoenonine 1028084-90-3 [H][C@@]35CCCN2/C([C@@H]1C[C@H](C)C(=O)O1)=C\C(=O)[C@@]2(OC)[C@@]3([H])[C@H](CC)[C@@]4(/C=C(C)\C(=O)O4)O5 0 SMIT10514 MOL009375 itcm_i_13945 13946 ceanothic acid 21302-79-4 161352 CHEMBL491069 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O 0 SMIT02569 TCMID_I_3345 MOL001521 itcm_i_13946 13947 alpha-ocimene 502-99-8 5320249 CC(=C)CC/C=C(\C)/C=C CC(=C)CCC=C(C)C=C 0 SMIT03573 MOL001101 itcm_i_13947 13948 [(2r)-2,3-dihydroxypropyl] octadecanoate 11099-07-3 CCCCCCCCCCCCCCCCCC(O)=O.OCC(O)CO 0 SMIT11892 MOL010928 itcm_i_13948 13949 esculentoside f_qt C=CC[C@H]3C[C@]2(OC)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O[C@]2(OC)CC3=O 1 SMIT05833 MOL003817 itcm_i_13949 13950 2-methyl-5-propyl nonane 31081-17-1 545954 CCCCC(CCC)CCC(C)C CCCCC(CCC)CCC(C)C 0 cf_4760 TCMID_I_25475 itcm_i_13950 13951 3Β,16Α,21Β,22Α,28-penahydroxyolean-12-ene-28-o-Β-d-xylopyranoside_qt CC6(C)C[C@H]5/C3=C/C[C@H]2C1(C)CCC(O)C(C)(C)C1CCC24CC34CC(O)[C@]5(C(=O)O)C(O)C6O 0 SMIT12581 MOL011712 itcm_i_13951 13952 3-methoxy-1-ethenyl-cyclopentene C[C@H](C)C3CC[C@]4(C)/C2=C/C[C@H]1C(C)(C)CCC[C@@]1(C)C2CC[C@@]34C 0 SMIT11957 MOL010998 itcm_i_13952 13953 apigenin 6-c-beta-xylopyranosyl-8-c-beta-galactopyranoside C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT08875 TCMID_I_27392 MOL007437 itcm_i_13953 13954 avicularin 572-30-5 5490064 CHEMBL471282 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O 3 SMIT09318 TCMID_I_2039 MOL007979 itcm_i_13954 13955 a-spinasterol 481-18-5 5281331 CHEMBL487783 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT19582 MOL003798 itcm_i_13955 13956 1-methyl-2-undecyl-4-quinolone CC(=O)CC([C@H](C)C[C@@H](C)/C4=C/3C[C@H](O)[C@@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC[C@]2(C)[C@@]3(C)C[C@@H]4O)[C@@](C)(C)O 0 SMIT05960 MOL003964 itcm_i_13956 13957 .alpha.-carene 65878-59-3 6430755 CC1=C[C@@H]2[C@@H](C2(C)C)CC1 CC1=CC2C(C2(C)C)CC1 0 SMIT10578 MOL009451 itcm_i_13957 13958 vitamin- g 83-88-5 493570 CHEMBL1534 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O 1 SMIT04920 MOL002730 itcm_i_13958 13959 rugosin b 54676084 C1[C@@H]2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OCC4C(C(C(C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O 4 SMIT11737 cf_4196 TCMID_I_19040 MOL010739 itcm_i_13959 13960 podophyllotoxin 518-28-5 10607 CHEMBL283120 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O 2 SMIT00382 TCMID_I_17578 MOL001714 itcm_i_13960 13961 3,5,3'-trimethoxyquercetin CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10856 MOL009772 itcm_i_13961 13962 pseudoprotodioscin 102115-79-7 51346147 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O 0 SMIT05895 TCMID_I_18042 MOL003890|MOL004566 itcm_i_13962 13963 heteroclitin c 83864-70-4 558337 CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C 2 SMIT10367 TCMID_I_9461 MOL009203 itcm_i_13963 13964 2,4-hexadiene, 3,4-dimethyl-, (e,z)- 2417-88-1 5368977 C/C=C(\C)/C(=C\C)/C CC=C(C)C(=CC)C 0 SMIT11800 MOL010815 itcm_i_13964 13965 kusaginin _qt 61276-17-3 5281800 CHEMBL231853 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT09154 MOL007779 itcm_i_13965 13966 (-)-trans-carveol 2102-58-1 94221 CHEMBL1907992 CC1=CC[C@H](C[C@@H]1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 SMIT03070 MOL000473 itcm_i_13966 13967 astragalosideⅣ_qt 84687-43-4 13943297 CHEMBL3121562 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C 0 SMIT03017 MOL000408 itcm_i_13967 13968 vitamin b6 65-23-6 1054 TCMID_I_23116 MOL011440 itcm_i_13968 13969 epoxyganoderiol c 114020-58-5 14015438 CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C CC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C 0 SMIT12091 MOL011158 itcm_i_13969 13970 thalrugosidine 33954-34-6 5321920 CHEMBL507858 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC 4 SMIT10051 TCMID_I_21253 MOL008830 itcm_i_13970 13971 rubiadin-1-methyl ether 7460-43-7 96191 CHEMBL3921530 CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT10681 TCMID_I_18984 MOL009565 itcm_i_13971 13972 brassidic acid 506-33-2 5282772 CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O 0 SMIT13756 MOL013056 itcm_i_13972 13973 (Β-maaliene) OC[C@@H](O)CO[C@@H]2O[C@H](O)[C@@H]([C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O 0 SMIT07606 MOL005914 itcm_i_13973 13974 oxystemokerrin-n-oxide 101259885 CC[C@H]([C@H]1CC[C@@H]2[C@@H]3[N+]1(CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)[O-])O 0 cf_699 TCMID_I_16465 itcm_i_13974 13975 geraniol 106-24-1 637566 TCMID_I_8311 MOL000123 itcm_i_13975 13976 gramisterol 1176-52-9 5283640 C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C)O 0 SMIT08708 TCMID_I_23747 MOL007231 itcm_i_13976 13977 mauritine d 55609-21-7 6443026 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C 1 SMIT13701 TCMID_I_34949 MOL012992 itcm_i_13977 13978 panosorb 110-44-1 643460 CHEMBL250212 C/C=C/C=C/C(=O)O CC=CC=CC(=O)O 0 SMIT05564 MOL003505 itcm_i_13978 13979 saikogenin f 14356-59-3 21594261 CHEMBL3542345 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C 0 SMIT06520 TCMID_I_19119 MOL004633 itcm_i_13979 13980 -cis-.beta.-elemene diastereomer 515-13-9 6918391 CHEMBL448502 CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C 0 SMIT02852 MOL000204 itcm_i_13980 13981 3-o-[beta-d-glucopyranosyl-(1-3)-o-beta-d-glucuronopyranosyl]-15-alpha-hydroxyolean-12-en-16-one SMIT18931 TCMID_I_25682 itcm_i_13981 13982 matatabiether C[C@H]1CO[C@]3(C)CC2C[C@H]1C23 0 SMIT05449 TCMID_I_13589 MOL003366 itcm_i_13982 13983 meliotine 119-84-6 660 CHEMBL89306 C1CC(=O)OC2=CC=CC=C21 C1CC(=O)OC2=CC=CC=C21 1 SMIT13335 MOL012591 itcm_i_13983 13984 n,o,o-trimethylsparsiflorine 82444-06-2 158095 CHEMBL455097 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C=C(C=C4)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)OC)OC)OC 2 SMIT10037 MOL008815 itcm_i_13984 13985 (2r)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one 124596-89-0 480770 CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 2 SMIT06709 MOL004862 itcm_i_13985 13986 leoheterin 15726751 CHEMBL3234610 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)O CC1C(C(=O)C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)O 1 SMIT16263 TCMID_I_12621 itcm_i_13986 13987 trans-piperitol 16721-39-4 85568 CC1=C[C@@H]([C@H](CC1)C(C)C)O CC1=CC(C(CC1)C(C)C)O 0 SMIT04474 TCMID_I_26830 MOL002177 itcm_i_13987 13988 quercetin-7-o-rhamnoside 22007-72-3 5748601 CHEMBL4466394 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O 3 SMIT09229 MOL007872 itcm_i_13988 13989 deoxycamptothecine 169724 CHEMBL71339 CC[C@@H]1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2 3 SMIT18340 TCMID_I_23348 MOL008209 itcm_i_13989 13990 plantamajoside 104777-68-6 5281788 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 2 SMIT09157 TCMID_I_29337 MOL007782 itcm_i_13990 13991 psi-rhodomyrtoxin 24563-20-0 441926 CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O 3 SMIT06939 TCMID_I_31916 MOL005138 itcm_i_13991 13992 5-carboxy-7-hydroxy-2-methyl-benzopyran-Γ-one 5315688 CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)O 2 SMIT14578 TCMID_I_3173 itcm_i_13992 13993 dimethyl 3-o-Β-d glucopyranosylplatycogenate a CCCC#CC#CCCCOC(=O)CC(C)C 0 SMIT07699 MOL006018 itcm_i_13993 13994 phorbol caprate, tiglate 59086-92-9 5281391 CHEMBL3586010 CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO CCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO 0 SMIT04010 MOL001625 itcm_i_13994 13995 trans-2,4-decadienal 86736649 CCCCCC=C/C=C/C=O CCCCCC=CC=CC=O 0 SMIT03262 TCMID_I_23186 MOL000723 itcm_i_13995 13996 pubeside c 132556613 C[C@@]1(CC[C@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H](CO)O CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O 0 cf_5492 TCMID_I_18163 itcm_i_13996 13997 26-deoxyactein 264624-38-6 10974362 C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C 0 SMIT12832 TCMID_I_29434 MOL012015 itcm_i_13997 13998 stachysterone d 26361-67-1 15227299 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(C5CCC(O5)(C)C)O)O CC1(CCC(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C 0 SMIT13283 TCMID_I_33714 MOL012539 itcm_i_13998 13999 rotundene 65128-08-7 25203405 CC1CCC2C1CC3CCC2(C=C3C)C CC1CCC2C1CC3CCC2(C=C3C)C 0 SMIT06049 TCMID_I_18926 MOL004069 itcm_i_13999 14000 cis-9-hexadecenol 10378-01-5 5367661 CCCCCC/C=C\CCCCCCCCO CCCCCCC=CCCCCCCCCO 0 SMIT07009 MOL005218 itcm_i_14000 14001 (2r,3r,4r,5s,6r)-2-[(2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 14104303 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT10248 MOL009065 itcm_i_14001 14002 quercetin-3 CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12411 MOL011530 itcm_i_14002 14003 protocatechnoc acid SMIT18597 TCMID_I_24367 itcm_i_14003 14004 peonin 44256843 COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT08332 TCMID_I_16892 MOL006764 itcm_i_14004 14005 24alpha-ethyl-5alpha-cholestan-3beta-ol 15559395 CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT09189 TCMID_I_25749 MOL007827 itcm_i_14005 14006 isoferulic acid TCMID_I_23192 MOL005928 itcm_i_14006 14007 cynanoside,k CO[C@@H]5C[C@H](O[C@H]4C/C3=C/CC2C(=O)C(c1ccoc1C)CCC2[C@]3(C)C[C@@H]4O)OC[C@H]5O[C@H]8C[C@@H](OC)[C@H](O[C@H]7C/C(=[O+]/C)[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](C)O7)[C@@H](C)O8 1 SMIT08436 TCMID_I_30229 MOL006896 itcm_i_14007 14008 rugosal 121387-05-1 442391 CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C CC(C)C1CCC2(C13C(C=C(C(C2)OO3)C=O)O)C 0 SMIT10184 TCMID_I_25355 MOL008986 itcm_i_14008 14009 zinc00402871 COc1cc(O)cc(O)c1C(=O)/C=C/c2c(O)cccc2O 2 SMIT05422 MOL003335 itcm_i_14009 14010 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromone 57096-03-4 COc1ccc(cc1)c2cc(=O)c3c(cc(c(c3o2)OC)OC)O 3 SMIT13031 MOL012248 itcm_i_14010 14011 (1s,3as,4s,7r,8as)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol COc2cc(/C=C\C(O)=C/C(=O)CCc1ccc(O)c(OC)c1)ccc2O 2 SMIT06035 MOL004051 itcm_i_14011 14012 (13as)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-9-ol 11282465 CHEMBL522746 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O 2 SMIT08039 MOL006419 itcm_i_14012 14013 2-methybenzothiazole 120-75-2 8446 CHEMBL2393325 CC1=NC2=CC=CC=C2S1 CC1=NC2=CC=CC=C2S1 2 SMIT13646 MOL012928 itcm_i_14013 14014 apocarotenal 1107-26-2 5478003 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C 0 SMIT14012 MOL013355 itcm_i_14014 14015 2, 6-dimethyl-5-nitro-2-hepten-4-one C/C(C)=C\C(=O)[C@@H](C(C)C)[N+](=O)O 0 SMIT04218 MOL001865 itcm_i_14015 14016 licochalcone b 58749-23-8 5318999 CHEMBL2437372 COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O 2 SMIT06690 TCMID_I_12761 MOL004841 itcm_i_14016 14017 (-)-borneol TCMID_I_32561 itcm_i_14017 14019 (e)-7-hydroxy-1,7-bis-(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione C=C(CC/C=C(C)/C)[C@H]1C/C=C(CC/C=C(C)/C)\CC1 0 SMIT06220 MOL004274 itcm_i_14019 14021 beta-sitosterol palmitate 2308-85-2 9852570 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C 0 SMIT11374 MOL010315 itcm_i_14021 14022 (e)-3,6-dihydroxymethyl-4,5-dihydroxy-2-en-octanoic acid C([C@@H]([C@H]([C@@H](/C(=C/C(=O)O)/CO)O)O)CC)O SMIT11510 MOL010459 itcm_i_14022 14023 linolenic acid 463-40-1 5280934 CHEMBL8739 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O CCC=CCC=CCC=CCCCCCCCC(=O)O 0 SMIT02576 TCMID_I_12887 MOL000432 itcm_i_14023 14024 2-propyldisulfanylpropane 33672-51-4 118529 CCCSSC(C)C CCCSSC(C)C 0 SMIT09042 MOL007649 itcm_i_14024 14025 lariciresinol 27003-73-2 332427 CHEMBL518421 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT03024 TCMID_I_28496 MOL000416 itcm_i_14025 14026 zoomaric acid 373-49-9 445638 CHEMBL453509 CCCCCC/C=C\CCCCCCCC(=O)O CCCCCCC=CCCCCCCCC(=O)O 0 SMIT04108 TCMID_I_36041 MOL001739 itcm_i_14026 14027 3,5-dimethyl-1,2,4-trithiane 6428901 CC1CSSC(S1)C CC1CSSC(S1)C 0 SMIT09015 MOL007613 itcm_i_14027 14028 (3r,4r)-2',3',7-trihydroxy-4'-methoxy-4-[(3r)-2',7-dihydroxy-4'-methoxyisoflavan-5'-yl]-isoflavan COc1cc(O)c6cc1[C@@H]3c2ccc(O)cc2OC[C@H]3c4cc(c(OC)c(O)c4O)C7Oc5cc(O)ccc5C[C@@H]67 4 SMIT05116 MOL002969 itcm_i_14028 14029 norhyoscyamine 537-29-1 64696 C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3 C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3 1 SMIT12408 TCMID_I_15751 MOL011525 itcm_i_14029 14030 n-hexyl-beta-d-glucopyranoside 59080-45-4 181215 CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCCCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT18635 TCMID_I_24507 itcm_i_14030 14031 ann 100-09-4 7478 CHEMBL21932 COC1=CC=C(C=C1)C(=O)O COC1=CC=C(C=C1)C(=O)O 1 SMIT06927 MOL005125 itcm_i_14031 14032 l-lysine TCMID_I_33345 itcm_i_14032 14033 fumaric acid 110-17-8 444972 CHEMBL503160 C(=C/C(=O)O)\C(=O)O C(=CC(=O)O)C(=O)O 0 SMIT02637 TCMID_I_7995 itcm_i_14033 14034 curculigosaponin l 101630439 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]45C[C@@]46[C@@H](CC[C@H]5C3(C)C)[C@@]7(C[C@@H]([C@@H]([C@]7(C[C@H]6O)C)[C@H](C)CC[C@@H](C(C)C)O)O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC45CC46C(CCC5C3(C)C)C7(CC(C(C7(CC6O)C)C(C)CCC(C(C)C)O)O)C)CO)O)O)O)O)O 0 SMIT06123 MOL004159 itcm_i_14034 14035 ara 87-72-9 439195 CHEMBL1357418 C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O C1C(C(C(C(O1)O)O)O)O 0 SMIT08661 MOL007176 itcm_i_14035 14036 artonin e 129683-93-8 5481962 CHEMBL463106 CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)C CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)C 3 SMIT06823 MOL004999 itcm_i_14036 14037 1-o-beta-d-glucopyranosylpaeonisuffrone_qt CO[C@@H]4[C@]2(O)O[C@]1(C)CC(=O)C3CC12C34COC(=O)c5ccccc5 1 SMIT08520 MOL006996 itcm_i_14037 14038 4,5-dimethylnonane 17302-23-7 86541 CCCCC(C)C(C)CCC CCCCC(C)C(C)CCC 0 SMIT10901 TCMID_I_40669 MOL009818 itcm_i_14038 14039 dicaffeoylquinic acid 1182-34-9 12358846 C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT19167 TCMID_I_30903 itcm_i_14039 14040 ardisiamamilloside f 310396-66-8 44419566 CHEMBL267882 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C(=O)O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C(=O)O)CO9)O)C)C)C)CO)O)O)O)O)O 0 SMIT11973 TCMID_I_26145 MOL011015 itcm_i_14040 14041 achyranthoside c dimethyl ester COC(=O)COC(OC8[C@@H](O)[C@H](O[C@H]6CCC5(C)C4C/C=C\3C2CC(C)(C)CC7(O[C@H]1OC(CO)C(O)C(O)C1O)CC2(CCC3(C)C4(C)CC[C@H]5C6(C)C)C7=O)OC(C(=O)O)C8O)C(O)C(=O)OC 0 SMIT13237 MOL012488 itcm_i_14041 14042 cinchonain ia 85022-69-1 10456516 CHEMBL401058 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O 3 SMIT14674 TCMID_I_3680 itcm_i_14042 14043 lignoceric acid 557-59-5 11197 CHEMBL1173620 CCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT02548 TCMID_I_12794 MOL000663 itcm_i_14043 14044 [(2r)-2,3-dihydroxypropyl] (z)-octadec-9-enoate 111-03-5 5283468 CHEMBL428593 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O 0 SMIT05050 MOL002882 itcm_i_14044 14045 smr000232320 100198-09-2 12004524 CHEMBL1508930 C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT07922 MOL006276 itcm_i_14045 14046 (6s)-6-methyloctan-1-ol 110453-78-6 13548104 CC[C@H](C)CCCCCO CCC(C)CCCCCO 0 SMIT12517 MOL011646 itcm_i_14046 14047 alpha-globulin SMIT01895 TCMID_I_23798 itcm_i_14047 14048 isoheptan-1-ol 627-98-5 12331 CC(C)CCCCO CC(C)CCCCO 0 SMIT05039 MOL002870 itcm_i_14048 14049 punicalagin_qt 65995-63-3 44584733 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O 8 SMIT11862 MOL010891 itcm_i_14049 14050 quillaic acid 631-01-6 101810 CHEMBL260060 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C 0 SMIT13964 TCMID_I_31893 MOL013294 itcm_i_14050 14051 malabaricone c 63335-25-1 100313 CHEMBL524100 C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O 2 SMIT10417 TCMID_I_27175 MOL009257 itcm_i_14051 14052 methyl linoleate 112-63-0 5284421 CHEMBL3183866 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC CCCCCC=CCC=CCCCCCCCC(=O)OC 0 SMIT04024 TCMID_I_14546 MOL001641 itcm_i_14052 14053 licoricesaponine h2 SMIT19303 TCMID_I_31437 itcm_i_14053 14054 1,6,10-dodecatrien-4-ol,3,7,11-trimethyl- C/C(CC/C=C(C)/C)=C\C[C@H]([C@@H](C)C=C)O 0 SMIT13138 MOL012380 itcm_i_14054 14055 (5s,6s,7r,8s)-2-(2-phenylethyl)-6,7,8-tri-hydroxy-5,6,7,8-tetrahydro-5-[2-(2-phenyl-ethyl)-7-hydroxy-chromonyl-6-oxy]chromone (ah15) 5320527 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)O)OC4[C@H]([C@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O 5 SMIT19427 TCMID_I_31790 itcm_i_14055 14056 (butylsulfonyl)ethynylbenzene O=S(C1=CC=CC=C1C#C)(CCCC)=O 1 SMIT13091 MOL012325 itcm_i_14056 14057 3,4-di-o-caffeoylquinic acid methyl ester 188742-80-5 460892 COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 SMIT05209 MOL003075 itcm_i_14057 14058 ganode-8-en-ricacid w SMIT15472 TCMID_I_8160 itcm_i_14058 14059 vitertrifolin b 10-22-0 15543011 C[C@@H]1C[C@@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C 1 SMIT19545 TCMID_I_32219 itcm_i_14059 14060 oxidized aristolane c CC3CC(=O)C/C2=C(OO)/CC1C([C@@]1(C)C)C23C 0 SMIT13161 MOL012406 itcm_i_14060 14061 henicosanol 15594-90-8 85014 CCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCO 0 SMIT06144 MOL004181 itcm_i_14061 14062 vauquline itcm_i_14062 14063 isofouquierone 100508-50-7 101281214 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@](C)(C/C=C/C(C)(C)O)O CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C(C)(CC=CC(C)(C)O)O)C)C)C 0 SMIT03570 TCMID_I_32342 MOL001095 itcm_i_14063 14064 cyclo-(val-tyr) 56929107 CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O 1 SMIT08490 MOL006958 itcm_i_14064 14065 3,5-dihydroxybenzoicacid 36438 7424 CHEMBL95308 C1=C(C=C(C=C1O)O)C(=O)O C1=C(C=C(C=C1O)O)C(=O)O 1 SMIT15101 TCMID_I_5763 itcm_i_14065 14066 hapepunine 3-o-Α-l-rhamnosyl-(1?)-Β-d-glucopyranoside SMIT15704 TCMID_I_9220 itcm_i_14066 14067 gadelaidic acid 506-31-0 5460988 CCCCCCCCCC/C=C/CCCCCCCC(=O)O CCCCCCCCCCC=CCCCCCCCC(=O)O 0 SMIT06820 MOL004996 itcm_i_14067 14068 (25r)-26-o-β-d-glucopyranosyl-22-hydroxy-5β-furostane-3β,26-diol 3-o-β-d-glucopyranosyl-(1->2)-o-β-d-galactopyranoside C[C@H](CC[C@@]7(O)O[C@H]6C[C@H]5[C@@H]4CC[C@@H]3C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]6[C@@H]7C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 cf_5643 itcm_i_14068 14069 methyl succinate 106-65-0 7820 CHEMBL556489 COC(=O)CCC(=O)OC COC(=O)CCC(=O)OC 0 SMIT08731 TCMID_I_33612 MOL007263 itcm_i_14069 14070 licoricesaponin k2 73157182 CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT16294 TCMID_I_12786 itcm_i_14070 14071 9-ethoxyaristololactam 122739-09-7 195368 CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5 CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5 3 SMIT07362 MOL005636 itcm_i_14071 14072 rivularin 70028-59-0 13889022 COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O 3 SMIT00846 TCMID_I_18838 MOL012266 itcm_i_14072 14073 24-hydroxycyasterone CC1OC(=O)C(C)C1(O)CC(O)C(C)(O)C4CC[C@@]5(O)/C3=C/C(=O)C2CC(O)C(O)CC2(O)[C@H]3CCC45C 0 SMIT13047 MOL012274 itcm_i_14073 14074 rheinoside a 13888123 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2(C5C(C(C(C(O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2(C5C(C(C(C(O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O 2 SMIT04545 cf_1627 TCMID_I_18747 MOL002269 itcm_i_14074 14075 Α-copaene 3856-25-5 19725 CC1=CCC2C3C1C2(CCC3C(C)C)C CC1=CCC2C3C1C2(CCC3C(C)C)C 0 SMIT00447 TCMID_I_4029 MOL001176|MOL007510|MOL008257 itcm_i_14075 14076 ah18 5316885 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H]([C@H](C(C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O 7 cf_1282 TCMID_I_768 itcm_i_14076 14077 mearnsetin-di-glu C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08884 TCMID_I_28267 MOL007446 itcm_i_14077 14078 3,4-dihydroxyallylbenzene 4-o-[alpha-l-rhamnopyranosyl-(1-6)]-beta-d-glucopyranoside 11972337 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)O)O)O)O)O)O)O 1 SMIT19081 TCMID_I_30472 itcm_i_14078 14079 caohuoside b 44259080 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6C([C@H]([C@@H](C(O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C 3 SMIT06329 MOL004403 itcm_i_14079 14080 rhodomolleiniii C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C=C(C)/CC/C=C(C)/CC[C@H]1OC1(C)C 0 SMIT06945 MOL005145 itcm_i_14080 14081 1-o-beta-d-glucopytanosylamplexine SMIT18934 TCMID_I_25697 itcm_i_14081 14082 7Β,8Β-epoxy-8Α-dihydrogeniposide 11418267 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3[C@@]2(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT15278 TCMID_I_7069 itcm_i_14082 14083 ohchinolide b 71902-49-3 6440507 C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C(C(C[C@@H]5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C 1 SMIT11655 MOL010641 itcm_i_14083 14084 bruceine h 95258-14-3 10320238 CHEMBL2037039 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)CO)O)O)C)O 0 SMIT09444 TCMID_I_2672 MOL008116 itcm_i_14084 14085 (-)carvone 439570 CHEMBL2229268 CC1=CC[C@H](CC1=O)C(=C)C 0 SMIT18429 TCMID_I_23738 itcm_i_14085 14086 ganoderic acid tr 862893-75-2 11442745 CHEMBL2203595 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12147 TCMID_I_27707 MOL011219 itcm_i_14086 14087 euphoscopin b 81557-52-0 90477420 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](CC(=O)C(/C=C\[C@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)/C)OC(=O)C CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)C)OC(=O)C 1 SMIT14055 TCMID_I_7618 MOL013404 itcm_i_14087 14088 folic acid TCMID_I_30967 itcm_i_14088 14090 [(r)-cyano-[3-(phenoxy)phenyl]methyl] (1s,3r)-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropane-1-carboxylate 106454-65-3 184652 CC1([C@H]([C@@H]1C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C 2 SMIT10409 MOL009249 itcm_i_14090 14091 hop-21-ene 1615-92-5 12310623 CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C CC(=C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C 0 SMIT15784 cf_2683 TCMID_I_9638 itcm_i_14091 14092 7-o-acetylloganicacid 101147141 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C 0 SMIT14154 TCMID_I_457 itcm_i_14092 14093 ephedrine hydrochloride 50-98-6 65326 TCMID_I_24260 itcm_i_14093 14094 thevetiaflavon C=CC(C)(O)CC/C=C(C)/C(=O)OCC(OCOC(=O)[C@]18CC[C@@](C)(C)C[C@H]1/C7=C/CC6[C@@]5(C)CC[C@H](O[C@@H]4OC(CO[C@@H]2OC[C@H](O)C(C)[C@H]2O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)[C@@H](O)C(O)[C@H]4O)[C@@](C)(C)C5CC[C@@]6(C)[C@]7(C)C[C@H]8O)[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]%11OC(C)[C@H](O[C@@H]%10OC[C@@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@@H](O)C9O)C%10O)[C@H](O)C%11O.O=C2CC(c1ccc(O)cc1)Oc3cc(O)cc([OC])c23 cf_6456 itcm_i_14094 14095 paeonidanin 46882922 CHEMBL1079203 C[C@@]12CC([C@@]3([C@]1(C[C@H]3C(=O)C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC CC12CC(C3(C1(CC3C(=O)C2)OC4C(C(C(C(O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC 1 SMIT08831 TCMID_I_32422 MOL007383 itcm_i_14095 14096 mersosin 44342165 CHEMBL113989 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)N 1 SMIT02224 TCMID_I_24646 itcm_i_14096 14097 n6-(2-isopentenyl)adenine 2365-40-4 92180 CHEMBL476189 CC(=CCNC1=NC=NC2=C1NC=N2)C CC(=CCNC1=NC=NC2=C1NC=N2)C 2 SMIT13705 MOL012997 itcm_i_14097 14098 cis-n-methyl-2-(2-hydroxybutyl)-6-[2-[(1,3)-dioxolan-4-yl-methanol]-propyl]-piperidine CN3[C@@H](C[C@]1(C)OCC(CO)O1)CCC2CC[C@@H](O)CC23 0 SMIT13022 MOL012235 itcm_i_14098 14099 americanin a 69506-79-2 5459018 C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO 2 SMIT10656 TCMID_I_1034 MOL009537 itcm_i_14099 14100 oxyphyllol a 474517-23-2 637451 CHEMBL510319 CC(=C)[C@@H]1CC[C@]2(CCC[C@@](C2=C1)(C)O)C CC(=C)C1CCC2(CCCC(C2=C1)(C)O)C 0 SMIT10494 TCMID_I_16455 MOL009351 itcm_i_14100 14101 3-o-(2' e,4' e-decadienoyl)-20-o-acetylingenol 11620845 CHEMBL444960 CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C 0 SMIT14914 TCMID_I_4819 itcm_i_14101 14102 acetyl panaxydol 101341430 CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@H](C=C)OC(=O)C 0 SMIT14158 TCMID_I_479 itcm_i_14102 14103 curculigosaponin e_qt C=C4/C=C/1[C@H](CCC2(C)C3[C@H](C[C@@]12O)OC([C@@H](O)[C@@H](C)C(C)C)[C@]3(C)O)[C@@]5(C)C[C@H](O)[C@H](O)C[C@@H]45 0 SMIT06110 MOL004144 itcm_i_14103 14104 yadanzioside c 95258-16-5 6436227 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18247 TCMID_I_22846 MOL008079 itcm_i_14104 14106 cirsimauitin 61780-21-0 188323 CHEMBL348436 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC 3 SMIT02414 TCMID_I_25101 itcm_i_14106 14107 3,5-dimethoxy-4-glucosyloxyphenylallylalcohol_qt C=C[C@H](O)c1cc(OC)c(O)c(OC)c1 1 SMIT02839 MOL000191 itcm_i_14107 14108 curculigosaponin g CC(C)C(=O)CC[C@@H](C)[C@H]6[C@@H](O)C[C@@]7(C)[C@@H]4CC[C@H]3C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC[C@@]35C[C@@]45[C@H](O)C[C@]67C 0 SMIT06092 cf_5556 TCMID_I_4383 MOL004122 itcm_i_14108 14109 papite 107-02-8 7847 CHEMBL721 C=CC=O C=CC=O 0 SMIT07662 MOL005979 itcm_i_14109 14110 bruceoside b_qt 69687-69-0 3000796 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09439 MOL008111 itcm_i_14110 14111 delphinidin-3-glucoside 6906-38-3 165558 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-] 3 SMIT03086 TCMID_I_5026 MOL000496 itcm_i_14111 14112 trans-ferul0ylsigmastenol C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09453 MOL008125 itcm_i_14112 14113 tamariscinoside b COc3cc(C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2cc([C@@H](C)O)cc(OC)c2O)cc(OC)c3O 2 SMIT17845 cf_3542 TCMID_I_20638 itcm_i_14113 14114 homoarecoline 28125-84-0 34167 CCOC(=O)C1=CCCN(C1)C CCOC(=O)C1=CCCN(C1)C 0 SMIT15770 TCMID_I_9594 MOL000555 itcm_i_14114 14115 cabraleadiol 67253-01-4 21625899 CHEMBL3109461 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C 0 SMIT03569 MOL001094 itcm_i_14115 14116 az iii CCC[C@]8(C)[C@@H]([C@@]4(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@](C)(CO)C4)C/C=C\7[C@@H]6CC(C)(C)C[C@@H](OC5CC(=O)/C(O)=C(C)\O5)[C@]6(C)CC[C@]78C 0 cf_1384 TCMID_I_2059 itcm_i_14116 14117 2-(1,2-diethoxyethyl)-furan 14133-54-1 566398 CCOCC(C1=CC=CO1)OCC CCOCC(C1=CC=CO1)OCC 1 SMIT05518 MOL003454 itcm_i_14117 14118 ginsenoside ic 11550001 CHEMBL400244 CC(=CC/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C 0 SMIT15564 TCMID_I_8414 itcm_i_14118 14119 hypaconitine 6900-87-4 441737 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC 1 cf_2319 TCMID_I_10874 MOL011520 itcm_i_14119 14120 isomotiol 4575-73-9 14167345 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C)C 0 SMIT01799 TCMID_I_23547 itcm_i_14120 14121 pseudolarolide a 130396-81-5 21592336 CHEMBL518073 C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C([C@@H]7CC[C@H]6[C@@]4(C3)C)(C)C)C CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC56CC57CCC(=O)C(C7CCC6C4(C3)C)(C)C)C 0 SMIT10105 cf_5257 TCMID_I_18029 MOL008894 itcm_i_14121 14122 emodin-1-o-beta-d-glucopyranoside 38840-23-2 5319333 CHEMBL457945 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O 2 SMIT04561 TCMID_I_30946 MOL002288 itcm_i_14122 14123 gomioffithine SMIT18920 TCMID_I_25639 itcm_i_14123 14124 1- (arboxy-2 (3,4)dihydroxypheny) ethylbenzofuran SMIT01946 TCMID_I_23932 itcm_i_14124 14125 glyasperins k CC1C[C@]25C[C@@H]1CC[C@H]2[C@]34OC(=O)[C@](C)(CC[C@@H]3[OH2+])[C@H]4[C@@H]5C(=O)O 0 SMIT06830 MOL005006 itcm_i_14125 14126 3,4-dihydroxybenzamide 54337-90-5 148675 CHEMBL550361 C1=CC(=C(C=C1C(=O)N)O)O C1=CC(=C(C=C1C(=O)N)O)O 1 SMIT08763 MOL007298 itcm_i_14126 14127 Δ1-dehydrotanshinone 119963-50-7 128994 CHEMBL4288269 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C 2 SMIT14959 TCMID_I_4973 itcm_i_14127 14128 pulchinenoside c 129741-57-7 11636713 CHEMBL450226 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT19453 TCMID_I_31864 MOL001970 itcm_i_14128 14129 semialactone 366450-46-6 91895428 CC1=CC[C@H](OC1=O)C(=C)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C CC1=CCC(OC1=O)C(=C)C2CCC3(C2CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C 0 SMIT17661 cf_5751 TCMID_I_19677 itcm_i_14129 14130 galactomannan 11078-30-1 439336 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O 0 SMIT08090 TCMID_I_36364 MOL006480 itcm_i_14130 14131 sanjoinine f 107462-35-1 14729081 CC(C)C1C(C(=O)NC(C(=O)N/C=C/C2=CC=C(O1)C=C2)C(C(C)C)O)NC(=O)C(CC3=CC=CC=C3)N(C)C CC(C)C1C(C(=O)NC(C(=O)NC=CC2=CC=C(O1)C=C2)C(C(C)C)O)NC(=O)C(CC3=CC=CC=C3)N(C)C 2 SMIT17570 cf_5169 TCMID_I_19277 MOL001536 itcm_i_14131 14132 noroxyhydrastinine 21796-14-5 89047 CHEMBL449731 C1CNC(=O)C2=CC3=C(C=C21)OCO3 C1CNC(=O)C2=CC3=C(C=C21)OCO3 1 SMIT05062 TCMID_I_15778 MOL002900 itcm_i_14132 14133 penylglucosazone OCC(O)C(O)[C@H](O)/C(/C=N/Nc1ccccc1)=N/Nc2ccccc2 2 SMIT13858 MOL013167 itcm_i_14133 14134 galuteolin 1268798 5280637 CHEMBL233929 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT09681 TCMID_I_8119 MOL008377 itcm_i_14134 14135 11-deoxyglycyrrhetic acid 564-16-9 12305517 CHEMBL487933 C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 0 SMIT01089 TCMID_I_30865 MOL004987 itcm_i_14135 14136 anemarrhenasaponin-ia [H][C@@]12C(=C)CC[C@@H](O)[C@]1(C)CCC([C@H](C)C)C[C@@H]2O 0 SMIT06444 TCMID_I_30603 MOL004534 itcm_i_14136 14137 bupleurmol 22764431 CC(C)CCCC(=C)CCO 0 SMIT02053 TCMID_I_24231 itcm_i_14137 14138 frutinone a 38210-27-4 441965 C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2 C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2 4 SMIT07097 TCMID_I_7972 MOL005321 itcm_i_14138 14139 5,7-dihydroxy-3',4',5'-trimethoxyflavon 18103-42-9 5379265 CHEMBL486590 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT11838 MOL010864 itcm_i_14139 14141 ningpogoside a 10496778 C1CO[C@@H]2[C@H]1[C@@H](C(=C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 0 SMIT16862 TCMID_I_15607 itcm_i_14141 14142 (3r,3ar,6r,7s,8as)-3,6,8,8-tetramethylhexahydro-1h-3a,7-methanoazulen-5(4h)-one [H][C@@]34C/C=C/1\C(=C/C[C@@]2(C)[C@@]1(C)C[C@@H](O)[C@]2([H])[C@@H](CC/C=C(C)/C)C(=O)O)[C@@]3(C)CC[C@H](O)C4(C)C 0 SMIT05802 MOL003783 itcm_i_14142 14143 (−)-alloaromadendrene 464-43-7 6552009 CHEMBL486208 C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2O CC1(C2CCC1(C(C2)O)C)C 0 SMIT03638 MOL001179 itcm_i_14143 14144 1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone 1329-27-7 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c1 2 SMIT04534 MOL002256 itcm_i_14144 14145 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one 107389-91-3 184824 C1CC(CCC1=O)(CCO)O C1CC(CCC1=O)(CCO)O 0 SMIT05413 MOL003323 itcm_i_14145 14146 daturameteloside h_qt C1CC[C@]2([C@@](C1=O)([C@@H]1[C@@H](C[C@@H]2O)[C@@H]2[C@]([C@@H](C1)O)([C@H](CC2)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO)C)C)C)O SMIT12397 MOL011512 itcm_i_14146 14147 heptacosene 15306-27-1 528971 CCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCC=C 0 SMIT11275 MOL010213 itcm_i_14147 14148 25-o-anhydrocimigenol-3-beta-d-xylopyranoside_qt C=C(C)C1OC27O[C@H]1CC(C)[C@@H]2C6(C)CCC35CC34CCC(O)C(C)(C)[C@@H]4CC[C@@H]5C6(C)C7O 0 SMIT12831 MOL012014 itcm_i_14148 14149 gypenoside ?80321-63-7 46887681 CHEMBL1095009 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C 0 SMIT08306 MOL006738 itcm_i_14149 14150 akebin d SMIT02091 TCMID_I_24326 itcm_i_14150 14151 houpulin j C=CCc4ccc(Oc1cc(CC=C)cc2c1O[C@@]3(C)CCC([C@H](C)C)C2C3)cc4 2 cf_7173 itcm_i_14151 14152 (3as,6e,10z,11ar)-6-methyl-3-methylidene-10-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-2-one CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11821 MOL010840 itcm_i_14152 14153 1-oxaspiro[2.5]octan-4-one, 5,6,6-trimethyl-5-(3-oxo-1-butenyl)-, [3a,5b(z)]- O1C[C@]21C(=O)[C@@](C(CC2)(C)C)(/C=C/C(=O)C)C SMIT07598 MOL005905 itcm_i_14153 14154 shikonofuran e 85022-62-4 5321290 CHEMBL1944654 CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C=C(C)C)C CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C=C(C)C)C 2 cf_6228 TCMID_I_19810 itcm_i_14154 14155 ussuriendine O[C@]12[N@@]3[C@H]([C@@H](C4=C1C1=C([C@H]5[C@@H]([C@@]6([C@H]([C@H](O)C5)C[C@@H](O)CC6)C)C1)C=C4)C)CC[C@H](C2)C3 SMIT11258 MOL010193 itcm_i_14155 14156 castilliferol 10526707 C1=CC(=CC=C1/C=C/C(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O C1=CC(=CC=C1C=CC(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O 4 SMIT08770 TCMID_I_29227 MOL007308 itcm_i_14156 14157 Α-amyrin acetate 863-76-3 92842 CHEMBL471754 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C 0 SMIT00656 TCMID_I_1111 MOL006696 itcm_i_14157 14158 ajugacumbin b 124961-67-7 6442458 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4 CC=C(C)C(=O)OCC12C(CCCC13CO3)C(C(CC2O)C)(C)CCC4=CC(=O)OC4 0 SMIT14201 TCMID_I_789 itcm_i_14158 14159 (2r,3r,4r,5s,6r)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-methylol-tetrahydropyran-3,4,5-triol 76873-99-9 6915839 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 SMIT09273 MOL007924 itcm_i_14159 14160 saucernetindiol 40580526 C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 SMIT10423 TCMID_I_27169 MOL009263 itcm_i_14160 14161 tamariscinoside c COc3cc([C@H]2Oc1c(OC)cc([C@@H](C)O)cc1[C@@H]2CO)cc(OC)c3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 2 SMIT17846 cf_3543 TCMID_I_20639 itcm_i_14161 14162 (6e,8e,10z,12z,14e,16e,18e,20z,22z,24e,26e)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C=C(\C)/CCC=C(C)C)\C)\C)/C)/C)/C)C SMIT07180 MOL005419 itcm_i_14162 14163 senaetnine 64191-69-1 5281748 C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C 1 cf_4465 TCMID_I_19683 itcm_i_14163 14164 2,2',3,3'-tetrahydrorobustaflavone C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08976 MOL007566 itcm_i_14164 14165 euphorbol 566-14-3 10863111 CHEMBL518556 C[C@@H](CCC(=C)C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT15364 cf_2508 TCMID_I_7617 itcm_i_14165 14166 physciondiglucoside 73981703 CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC 2 SMIT17207 TCMID_I_17235 MOL002259 itcm_i_14166 14167 copper TCMID_I_24457 itcm_i_14167 14168 lauryl stearate 5303-25-3 79186 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC 0 SMIT09231 MOL007874 itcm_i_14168 14169 stigmasta-5,22-dien-3-o-.beta.-d-glucopyranoside 19716-26-8 6602508 CHEMBL447335 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT09152 MOL007777 itcm_i_14169 14170 6-heptadecenyl salicylic acid CCCC/C=C/CCCCCCCCCCCc1cccc(O)c1C(=O)O 1 SMIT12451 MOL011572 itcm_i_14170 14171 platyeoside d COc1c(O)c(O)ccc1C/C=C/c2ccccc2 2 SMIT07743 MOL006064 itcm_i_14171 14172 phelldendrine SMIT01943 TCMID_I_23921 itcm_i_14172 14173 propenylbenzene 873-66-5 252325 CHEMBL506013 C/C=C/C1=CC=CC=C1 CC=CC1=CC=CC=C1 1 SMIT03511 MOL001030 itcm_i_14173 14174 (6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1h-picen-3-one 7233-61-6 5249513 CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C 0 SMIT07463 MOL005751 itcm_i_14174 14175 ophiopogonanone d 11003181 CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O 2 cf_4094 TCMID_I_16129 itcm_i_14175 14176 saikosaponin c 167927 CHEMBL3613725 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 cf_1150 TCMID_I_19132 MOL004701 itcm_i_14176 14177 meliaionoside b C[C@H](CC[C@@H]1[C@@H](CO)C[C@H](O)CC1(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 0 cf_3669 TCMID_I_13658 itcm_i_14177 14178 methyl erucate 1120-34-9 5364423 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCCCCCC(=O)OC 0 SMIT11685 MOL010677 itcm_i_14178 14179 koj 123712-78-7 OCC1=CC(=O)C(=CO1)O 1 SMIT06932 MOL005131 itcm_i_14179 14180 balnoaphonin COc3cc([C@H]2Oc1c(OC)cc(/C=C\C=O)cc1C2CO)ccc3O 2 SMIT12803 MOL011983 itcm_i_14180 14181 4-methyllimetol 2107-76-8 5354284 CHEMBL12252 CC1=CC(=O)OC2=CC(=CC(=C12)O)O CC1=CC(=O)OC2=CC(=CC(=C12)O)O 2 SMIT04221 MOL001868 itcm_i_14181 14182 benzoylacetone 93-91-4 7166 CHEMBL3186793 CC(=O)CC(=O)C1=CC=CC=C1 CC(=O)CC(=O)C1=CC=CC=C1 1 SMIT10145 MOL008945 itcm_i_14182 14183 mesitol 527-60-6 10698 CHEMBL108930 CC1=CC(=C(C(=C1)C)O)C CC1=CC(=C(C(=C1)C)O)C 1 SMIT10461 MOL009313 itcm_i_14183 14184 (2r,3s)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid 469-65-8 120693 CHEMBL1474079 C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O 1 SMIT12884 MOL012077 itcm_i_14184 14185 rugosin d_qt 84744-48-9 16132354 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O 6 SMIT11736 MOL010738 itcm_i_14185 14186 5-methyl-7-phenyl-6h-1,4-diazepine-2,3-dicarbonitrile 56984-06-6 300512 CC1=NC(=C(N=C(C1)C2=CC=CC=C2)C#N)C#N CC1=NC(=C(N=C(C1)C2=CC=CC=C2)C#N)C#N 1 SMIT09629 MOL008322 itcm_i_14186 14187 oxypaeoniflorin_qt 39011-91-1 21631105 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O 1 SMIT06898 MOL005090 itcm_i_14187 14188 eta 9007-33-4 74819 C(CO)N.Cl C(CO)N.Cl 0 SMIT11808 MOL010823 itcm_i_14188 14189 oxyristic acid SMIT02354 TCMID_I_24941 itcm_i_14189 14190 rhamnazin 552-54-5 5320945 CHEMBL457148 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O 3 SMIT02971 TCMID_I_18659 MOL000351 itcm_i_14190 14191 withanolide d 30655-48-2 161671 CHEMBL4288984 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C 0 SMIT12421 TCMID_I_22688 MOL011540 itcm_i_14191 14192 6-methyl-2-phenylquinoline 27356-46-3 33792 CHEMBL459923 CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3 CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3 3 SMIT13645 MOL012927 itcm_i_14192 14193 5-hydroxy-4',7-dimethoxy-flavone 5128-44-9 5281601 CHEMBL350958 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT15834 TCMID_I_10023 itcm_i_14193 14194 yibeinoside a 146673054 CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CC[C@@]3([C@H]4C[C@@H]5[C@H]([C@@H]4CC(=O)[C@H]3C2)CC[C@@H]6[C@H]5CN7C[C@H](CC[C@H]7[C@H]6C)C)C)O)O)O CCC1C(C(C(C(O1)OC2CCC3(C4CC5C(C4CC(=O)C3C2)CCC6C5CN7CC(CCC7C6C)C)C)O)O)O 0 SMIT11426 TCMID_I_22888 MOL010373 itcm_i_14194 14195 3,,5-dihydroxybenzoicacid-o-xylopyranosyl-glucopyranoside C=C[C@@H]2/C1=C(C(=O)OCC1)\[C@H](OC)O[C@H]2O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O 0 SMIT08007 TCMID_I_28171 MOL006368 itcm_i_14195 14196 (3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-2,3,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol 20831068 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=C[C@H](CC[C@]34C)O)C 0 SMIT13038 MOL012260 itcm_i_14196 14197 ethyl (r)-3-hydroxybutanoate 24915-95-5 440030 CCOC(=O)C[C@@H](C)O CCOC(=O)CC(C)O 0 SMIT09941 MOL008704 itcm_i_14197 14199 9,19-cycloart-23-ene-3Β,25-diol SMIT14843 TCMID_I_4470 itcm_i_14199 14200 bergopten SMIT01969 TCMID_I_23995 itcm_i_14200 14201 cnidilin 14348-22-2 821449 CHEMBL1934194 CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C 3 SMIT04289 TCMID_I_3856 MOL001956 itcm_i_14201 14202 (1-oxo-3-phenyl-2 e-propenyl)pyrrolidine 765514 CHEMBL2229614 C1CCN(C1)C(=O)/C=C/C2=CC=CC=C2 1 SMIT17054 TCMID_I_16395 itcm_i_14202 14203 menthyl acetate, dl- 2623-23-6 220674 CHEMBL2236867 C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C CC1CCC(C(C1)OC(=O)C)C(C)C 0 SMIT12693 MOL011846 itcm_i_14203 14204 16-hentriacontanol 1070-54-8 9548843 CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O 0 SMIT07785 MOL006117 itcm_i_14204 14205 nonacosanol 6624-76-6 243696 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT04895 TCMID_I_15656 MOL002702 itcm_i_14205 14206 3-(alpha,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl) tetrahydrofuran C[C@H](C)C13CC[C@@](C)(O1)[C@@H]2CC[C@](C)(O)[C@H]2[C@@H]3O 0 SMIT06135 MOL004171 itcm_i_14206 14207 isoastragaloside i 84676-88-0 60148697 CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C 0 SMIT15981 cf_3142 TCMID_I_11239 itcm_i_14207 14208 daechuine s7 O=C1[C@@H](CC(C)C)NC([C@@H](N(C([C@H](CC(C)C)N(C)C)=O)CC2)[C@@H]2OC3=CC(/C=C\N1)=C(OC)C=C3)=O 1 SMIT13690 MOL012981 itcm_i_14208 14209 4-carboxymethylphenol 156-38-7 127 CHEMBL1772 C1=CC(=CC=C1CC(=O)O)O C1=CC(=CC=C1CC(=O)O)O 1 SMIT05410 MOL003319 itcm_i_14209 14210 beta-hydroxypropiovanillone 2196-18-1 75142 CHEMBL485875 COC1=C(C=CC(=C1)C(=O)CCO)O COC1=C(C=CC(=C1)C(=O)CCO)O 1 SMIT08980 MOL007570 itcm_i_14210 14211 eupatoriopicrin 1810148 5281461 CHEMBL221283 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2 CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)C(=C)C(=O)O2 0 SMIT03153 cf_4399 TCMID_I_7592 MOL000595 itcm_i_14211 14212 mahuannin e 88010-42-8 COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10345 MOL009181 itcm_i_14212 14213 escin 6805-41-0 16211024 CHEMBL1875956 C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C 0 SMIT11867 MOL010898 itcm_i_14213 14214 17020-04-1 17020-04-1 177801 C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C 0 SMIT07461 MOL005748 itcm_i_14214 14215 (3r,4s,4ar,6ar,6as,6br,8ar,9s,10s,12ar,14bs)-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol 508-01-0 12442849 CHEMBL1762006 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C 0 SMIT10825 MOL009738 itcm_i_14215 14216 Β,Β-dimethylacrylalkannin 91668469 CC(=CC(C)(C)[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C)C 1 SMIT15152 TCMID_I_6301 itcm_i_14216 14217 egenine 6883-44-9 189685 CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C([C@H](O4)O)C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C=C2C1C4C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3 2 SMIT05388 MOL003291 itcm_i_14217 14218 hydroginkgolinicacid 5318118 CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT15796 TCMID_I_9717 itcm_i_14218 14219 cyclohexanone,2-pentyl 32362-97-3 122547 CCCCCC1CCCCC1=O CCCCCC1CCCCC1=O 0 SMIT13922 MOL013243 itcm_i_14219 14220 hepta-3 1178-24-1 150893 CHEMBL77993 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC 3 SMIT07517 MOL005811 itcm_i_14220 14221 stemoninine a COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10562 MOL009432 itcm_i_14221 14222 batatisine 51415-00-0 442694 COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC 3 SMIT02131 TCMID_I_24427 itcm_i_14222 14224 saikosaponin q1 CC[C@@H](O)[C@@]/1(CO)CC[C@](C)(CO)CC1=C\7/C=C\[C@H]5[C@@](C)(CC[C@H]6[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]4O)CC[C@]56C)[C@H]7C 0 SMIT17535 cf_1152 TCMID_I_19142 itcm_i_14224 14225 garbanzol 1226-22-8 442410 CHEMBL254051 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O 2 SMIT13975 TCMID_I_8201 MOL013305 itcm_i_14225 14226 leoheteronone d 101774200 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]13CC[C@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C 0 SMIT16272 cf_5873 TCMID_I_12630 itcm_i_14226 14227 9,10-dihydrophenanthrene-2,3,5,7-tetrol 22753774 C1CC2=C(C3=CC(=C(C=C31)O)O)C(=CC(=C2)O)O C1CC2=C(C3=CC(=C(C=C31)O)O)C(=CC(=C2)O)O 2 SMIT10853 MOL009769 itcm_i_14227 14228 notoginsenoside r2 80418-25-3 21599925 CHEMBL3357162 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C 0 SMIT07145 TCMID_I_15828 MOL005372 itcm_i_14228 14229 mimengoside,e C[C@@H]9O[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@H](O[C@@H]5CC[C@]4(C)/C3=C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(CO)[C@@H](O)C[C@@]2(C)[C@@]3(C)CC[C@@H]4[C@@]5(C)CO)[C@H]6O[C@H]7OC(CO)[C@H](O)[C@@H](O)[C@@H]7O)OC8CO)[C@@H](O)[C@H](O)[C@H]9O 0 SMIT08262 TCMID_I_29696 MOL006690 itcm_i_14229 14230 achybidensaponin,ii CC7(C)CC[C@]6(C(=O)O[C@H]1OC(C(=O)O)C(O)C(O)C1O)CCC5(C)C(/C=C\CC4C3(C)CCC(O[C@H]2OC(C(=O)O)C(O)C(O)C2O)C(C)(C)C3CCC45C)C6C7 0 SMIT13222 TCMID_I_29889 MOL012473 itcm_i_14230 14231 20s,22r,23s,24r-16β,23,22,25-diepoxy-cycloartane-3β,23,24-triol 3-o-β-d-glucopyranosyl-(1->2)-β-d-glucopyranosyl-(1->2)-β-d-xylopyranoside C[C@@H]9[C@H]1OC(C)(C)[C@@H](O)[C@@]1(O)O[C@H]%10C[C@@]8(C)[C@@H]6CC[C@@H]5C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]57C[C@@]67CC[C@]8(C)C9%10 0 cf_5036 itcm_i_14231 14232 lucidumol b 107900-79-8 475411 CHEMBL1915762 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12214 TCMID_I_27692 MOL011291 itcm_i_14232 14233 (2e)-3-ethylpenta-2,4-dien-1-ol 5364723 CC/C(=C\CO)/C=C 0 SMIT08902 MOL007470 itcm_i_14233 14234 1,2,4,6-tetrathiepane 292-45-5 520423 CHEMBL4277825 C1SCSSCS1 C1SCSSCS1 0 SMIT09654 MOL008347 itcm_i_14234 14235 2-n-hencosyl-5,7-dihydroxy-6,8-dimethylchromone C1(=CC(=O)C2=C(C(=C(C(=C2O)C)O)C)O1)CCCCCCCCCCCCCCCCCCCCC SMIT00903 TCMID_I_9360 MOL006575 itcm_i_14235 14236 tirucallane 12312922 C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C 0 SMIT07916 TCMID_I_29320 MOL006270 itcm_i_14236 14237 rugosin a 84744-48-9 16132354 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O 6 SMIT11735 cf_4195 TCMID_I_19039 MOL010737 itcm_i_14237 14238 30-norhederagenin-3-o-β-d-glucosyl(1->3)-α-l-arabinopyranoside C=C5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@H]([C@@]2(C)CC[C@H](O[C@@H]1OC[C@H](O)C[C@H]1O)[C@@](C)(CO)C2)[C@@]3(C)CCC)[C@H]4C5.CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0 cf_4250 itcm_i_14238 14239 3,5,7,2',6'-pentahydroxy flavonol 92519-95-4 5320471 CHEMBL430423 C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 SMIT19413 TCMID_I_31765 itcm_i_14239 14240 ononitol,monohydrate C/C(C)=C\CCC(C(=O)O)C1CC[C@]2(C)/C4=C(CC[C@@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 0 SMIT08095 TCMID_I_28729 MOL006487 itcm_i_14240 14241 eufin 105-58-8 7766 CHEMBL1533495 CCOC(=O)OCC CCOC(=O)OCC 0 SMIT07531 MOL005827 itcm_i_14241 14242 bruceoside a, b SMIT18539 TCMID_I_24163 itcm_i_14242 14243 2-octenal, 2-butyl- 13019-16-4 5362697 CCCCC/C=C(/CCCC)\C=O CCCCCC=C(CCCC)C=O 0 SMIT13211 MOL012462 itcm_i_14243 14245 [(1r,3r,4r,4as,8as)-3,4a,8,8-tetramethyl-6'-oxo-spiro[decalin-4,2'-tetrahydropyran]-1-yl] acetate 21668660 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCCC(=O)O3)(CCCC2(C)C)C)OC(=O)C 0 SMIT12755 MOL011914 itcm_i_14245 14246 (z')-3,8-dihydro-6,6',7,3'α-diligustilide CCC/C=C/1OC(=O)/C2=C/[C@]34CCC[C@]12[C@H]3/C5=C(CC4)/[C@H](CCCC)OC5=O 0 cf_1456 itcm_i_14246 14247 2,5-dimethoxyacetophenone 1201-38-3 70991 CC(=O)C1=C(C=CC(=C1)OC)OC CC(=O)C1=C(C=CC(=C1)OC)OC 1 SMIT09617 MOL008309 itcm_i_14247 14248 astin b 148057-23-2 15233656 CC[C@H]1C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N1)C3=CC=CC=C3)CO)[C@H](C)O)Cl)Cl CCC1C(=O)N2CC(C(C2C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N1)C3=CC=CC=C3)CO)C(C)O)Cl)Cl 1 SMIT14401 cf_6248 TCMID_I_1930 MOL010454 itcm_i_14248 14249 ganoderic acid gamma 15427808 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT12126 TCMID_I_27712 MOL011195 itcm_i_14249 14250 zinc01690417 623-37-0 12178 CHEMBL46678 CCCC(CC)O CCCC(CC)O 0 SMIT04934 MOL002745 itcm_i_14250 14251 schizonepetosid 21636052 C[C@H]1CC[C@@H](C(=O)C1)/C(=C/O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C 0 SMIT18572 TCMID_I_24277 itcm_i_14251 14252 α-longipinene 520957 CC1=CCC2C3C1C2(CCCC3(C)C)C 0 cf_1131 TCMID_I_12963 MOL000025 itcm_i_14252 14253 orcinol-1-o-Β-d-apiofuranosyl-(1?)-Β-d-glucopyranoside SMIT17005 TCMID_I_16160 itcm_i_14253 14254 eltanolone 128-20-1 31402 CHEMBL210952 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 0 SMIT07914 MOL006267 itcm_i_14254 14255 pymadin 504-24-5 1727 CHEMBL284348 C1=CN=CC=C1N C1=CN=CC=C1N 1 SMIT08990 MOL007581 itcm_i_14255 14256 soyasaponin a4 CC%10(C)C[C@H]7/C6=C/C[C@@H]5[C@@]4(C)CC[C@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]4CC[C@@]5(C)[C@]6(C)CC[C@@]7(C)[C@H](O[C@@H]9OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]9O)[C@@H]%10O 0 SMIT05678 cf_2801 TCMID_I_20108 MOL003639 itcm_i_14256 14257 (25r)-spirost-5-en-3Β-ol acetate COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09781 MOL008499 itcm_i_14257 14258 euscaphicacid 471426 CHEMBL239075 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT15366 TCMID_I_7656 itcm_i_14258 14259 octadecylglycol 2136-72-3 75050 CHEMBL3181944 CCCCCCCCCCCCCCCCCCOCCO CCCCCCCCCCCCCCCCCCOCCO 0 SMIT05199 MOL003063 itcm_i_14259 14260 isotrifolin 21637-25-2 5484006 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O 3 SMIT06083 MOL004110 itcm_i_14260 14261 eto 75-21-8 6354 CHEMBL1743219 C1CO1 C1CO1 0 SMIT09948 MOL008711 itcm_i_14261 14262 alpha-tyhasterol SMIT02209 TCMID_I_24612 itcm_i_14262 14263 ginsinsene 73797128 CC1CCC2C3=C(CCC13CC2(C)C)C CC1CCC2C3=C(CCC13CC2(C)C)C 0 SMIT15595 TCMID_I_8452 itcm_i_14263 14264 3alpha,12alpha-dihydroxy-5-beta-cholanicacid itcm_i_14264 14265 1,3,6-trihydroxy-2-methylanthraquinone-3-o-(6'-o-acetyl)-Α-rhamnosyl(1?)-Β-glucoside COc5cc([C@@H]4Oc3ccc(c2cc(=O)c1c(O)cc(O)cc1o2)cc3O[C@@H]4CO)ccc5O 4 SMIT07797 MOL006136 itcm_i_14265 14266 3,4-dihydroverbenalin 5316746 CC1CC(=O)C2C1C(OCC2CC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O 0 cf_4005 TCMID_I_5734 MOL008758 itcm_i_14266 14267 benzyl isothio cyanate 622-78-6 2346 CHEMBL55285 C1=CC=C(C=C1)CN=C=S C1=CC=C(C=C1)CN=C=S 1 SMIT18799 TCMID_I_25190 itcm_i_14267 14268 magnoflovine SMIT18352 TCMID_I_23385 itcm_i_14268 14269 tussilagin 104012-37-5 13919185 CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C 0 SMIT00383 MOL010028 itcm_i_14269 14270 acetyl-alpha-boswellic,acid 89913-60-0 15181201 CHEMBL1802044 CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 SMIT03712 TCMID_I_29309 MOL001265 itcm_i_14270 14271 hesperidin chalcone 50376-44-8 89258670 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O 2 SMIT18734 TCMID_I_24936 itcm_i_14271 14272 putrescine TCMID_I_18216 MOL010856 itcm_i_14272 14273 quassinoides SMIT01704 TCMID_I_23320 itcm_i_14273 14274 serbitol SMIT01715 TCMID_I_23353 itcm_i_14274 14275 karounidiol 3-o-benzoate C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT08660 MOL007175 itcm_i_14275 14277 3alpha-tigloyloxytropane 495-83-0 12444363 CHEMBL2107120 C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C CC=C(C)C(=O)OC1CC2CCC(C1)N2C 0 SMIT10151 TCMID_I_32070 MOL008951 itcm_i_14277 14278 daturametelin a_qt CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12380 MOL011495 itcm_i_14278 14279 emodinanthrone 491-60-1 122635 CHEMBL122192 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O 2 SMIT05436 MOL003353 itcm_i_14279 14280 lactucin 1891-29-8 442266 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO 0 SMIT09808 TCMID_I_12441 MOL008535 itcm_i_14280 14281 ebelin lactone 3649-76-1 15559069 CC(=C/C=C/C(=C/[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC(=O)OC4)C)(C)C)O)C)/C)C CC(=CC=CC(=CC1CCC2C3(CCC(C(C3CCC2(C14CC(=O)OC4)C)(C)C)O)C)C)C 0 SMIT01389 TCMID_I_6661 itcm_i_14281 14282 rubrosterone 19466-41-2 12315102 CHEMBL2087163 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2=O)O 0 SMIT09284 cf_4367 TCMID_I_19028 MOL007940|MOL012298 itcm_i_14282 14283 3-ethenyl-1,2-dithia-cyclohex-5-ene 62488-53-3 150636 C=CC1CC=CSS1 C=CC1CC=CSS1 0 SMIT09657 MOL008350 itcm_i_14283 14284 24-hydroxy-12beta-acetoxy-25,26,27-trinorcycloartan-16,23-dione,3beta-o-alpha-l-arabinopyranoside_qt CC(=O)CC4CC13CC12CCC(O)C(C)(C)C2CC[C@H]3C5(C)CC(=O)[C@@H](C(C)CC(=O)CO)C45C 0 SMIT12819 MOL012001 itcm_i_14284 14285 5-tert-butyl-3,3-dimethyl-1-indanone 38393-93-0 608582 CC1(CC(=O)C2=C1C=C(C=C2)C(C)(C)C)C CC1(CC(=O)C2=C1C=C(C=C2)C(C)(C)C)C 1 SMIT13139 MOL012381 itcm_i_14285 14287 calcium sulfate 7778-18-9 24497 TCMID_I_37449 itcm_i_14287 14288 ardisinol ii 62897-10-3 6454482 CCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O CCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O 1 SMIT11904 TCMID_I_1644 MOL010941 itcm_i_14288 14289 saikosaponin v1 CC[C@@H](O)[C@@]/1(CO)CC[C@](C)(C(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO)CC1=C\6/C=C\[C@H]4[C@@](C)(CC[C@H]5[C@](C)(CO)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O)CC[C@]45C)[C@H]6C 0 SMIT17540 cf_1157 TCMID_I_19150 itcm_i_14289 14290 sophoranone 23057-55-8 441767 CHEMBL3314594 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C 2 SMIT05701 TCMID_I_20082 MOL003664 itcm_i_14290 14291 undekansaeure 112-37-8 8180 CHEMBL108030 CCCCCCCCCCC(=O)O CCCCCCCCCCC(=O)O 0 SMIT02929 MOL000302 itcm_i_14291 14292 ()-beta-citronellene 2436-90-0 17090 CHEMBL2268551 CC(CCC=C(C)C)C=C CC(CCC=C(C)C)C=C 0 SMIT04707 MOL002482 itcm_i_14292 14293 3-dibenzofuransulfonic acid 83863-63-2 522803 C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)S(=O)(=O)O C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)S(=O)(=O)O 3 SMIT07237 MOL005485 itcm_i_14293 14294 pseudolaric acid a 82508-32-5 6436278 CHEMBL222473 CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)O 0 SMIT10110 MOL008899 itcm_i_14294 14295 2Α,3Β,23-trihydroxyurs-12-en-28-oic acid COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09984 MOL008753 itcm_i_14295 14296 cerulignol 2785-87-7 17739 CHEMBL3186884 CCCC1=CC(=C(C=C1)O)OC CCCC1=CC(=C(C=C1)O)OC 1 SMIT04487 MOL002193 itcm_i_14296 14297 1-acetoxy-6-hydroxy2-methylanthraquinone-3-o-Α-rhamnosyl(1?)-Α-glucoside_qt C=CC1[C@H](O)O/C=C(C(=O)OC)\[C@H]1CC2OC[C@@H](O)[C@H]([C@H](O)[C@H](O)C=O)O2 0 SMIT07812 MOL006151 itcm_i_14297 14298 esculentoside q 139163-19-2 197401 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05846 MOL003830 itcm_i_14298 14303 4-[(2r,3s,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol 55890-25-0 10088741 CHEMBL3896728 C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 2 SMIT10402 MOL009242 itcm_i_14303 14305 gingerenone b 128700-98-1 5317592 COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1O)OC)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC 2 SMIT04728 TCMID_I_8389 MOL002507 itcm_i_14305 14306 hosenkosides b C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09868 MOL008606 itcm_i_14306 14307 chromium TCMID_I_32946 itcm_i_14307 14308 lageracetal 5921-80-2 22210 CCCCOC(CCC)OCCCC CCCCOC(CCC)OCCCC 0 SMIT09811 TCMID_I_31412 MOL008538 itcm_i_14308 14309 1Α,2Α,3Β,19Α-tetrahydroxyurs-12-en-28-oic acid CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09880 MOL008619 itcm_i_14309 14310 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-chromone 29080-58-8 5272653 CHEMBL468876 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)OC 3 SMIT05230 MOL003096 itcm_i_14310 14311 belladonnine 510-25-8 442995 CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C 2 cf_2050 TCMID_I_2218 itcm_i_14311 14312 raxogenin SMIT02225 TCMID_I_24647 itcm_i_14312 14313 ()-cuparene 16982-00-6 86895 CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C CC1=CC=C(C=C1)C2(CCCC2(C)C)C 1 SMIT04346 MOL002029 itcm_i_14313 14314 1,1-diethoxyheptane 688-82-4 69644 CCCCCCC(OCC)OCC CCCCCCC(OCC)OCC 0 SMIT05509 MOL003445 itcm_i_14314 14315 aristoloterpenate C/C2=C/C/1CCC[C@H](C)C1=C\C2 0 SMIT07363 TCMID_I_1726 MOL005637 itcm_i_14315 14316 ombuin 529-40-8 5320287 CHEMBL75589 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O 3 SMIT07582 TCMID_I_16082 MOL005888 itcm_i_14316 14317 wln: q1xggg 115-20-8 8259 CHEMBL1171 C(C(Cl)(Cl)Cl)O C(C(Cl)(Cl)Cl)O 0 SMIT13598 MOL012872 itcm_i_14317 14318 berberrubine 15401-69-1 72703 CHEMBL1223099 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-] COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-] 3 SMIT05058 TCMID_I_2304 MOL002894 itcm_i_14318 14319 ganode-8-en-ricacid dm SMIT15465 TCMID_I_8153 itcm_i_14319 14320 scopolamine 51-34-3 3000322 CHEMBL3084722 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 1 SMIT03949 TCMID_I_23969 MOL001554 itcm_i_14320 14321 neryl pentanoate 10522-33-5 6436375 CCCCC(=O)OC/C=C(/C)\CCC=C(C)C CCCCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT16846 TCMID_I_15505 itcm_i_14321 14322 (+)-pinoresinol monomethyl ether-4-d-beta-glucoside O1[C@@H]([C@H]2[C@@H](C1)[C@@H](OC2)C1=CC=C(C(=C1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OC)C1=CC=C(C(=C1)OC)OC SMIT05402 MOL003307 itcm_i_14322 14323 9,10-dimethoxy-pterocarpane-3-o-β-d-glucoside CO[C@H]5/C=C\4O[C@H]3c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OC[C@H]3C4=C/[C@H]5OC 1 cf_3139 itcm_i_14323 14324 casialactone 627638 CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)OC1)O)O)OC)O 2 SMIT02352 TCMID_I_24938 itcm_i_14324 14325 widdrene 470-40-6 442402 CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C CC1=CCC2(CCCC(C23C1C3)(C)C)C 0 SMIT05303 TCMID_I_36738 MOL003180 itcm_i_14325 14326 2,5-dimethyl-1-propylpyrrole 20282-39-7 527547 CCCN1C(=CC=C1C)C CCCN1C(=CC=C1C)C 1 SMIT10787 MOL009697 itcm_i_14326 14327 mamanine 60394-92-5 3085182 C1CCN2C[C@@H](C[C@@H]([C@H]2C1)CO)C3=CC=CC(=O)N3 C1CCN2CC(CC(C2C1)CO)C3=CC=CC(=O)N3 1 cf_3618 TCMID_I_13455 MOL006629 itcm_i_14327 14328 anemarsaponin e 136565-73-6 71307556 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC 0 SMIT06448 TCMID_I_1175 MOL004541 itcm_i_14328 14329 3,7-di-o-methylquercetin 61395 5280417 CHEMBL164861 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O 3 SMIT10858 MOL009774 itcm_i_14329 14330 6-o-Β-d-glucopyranosyl-20-o-Β-d-glucopyra-nosyl-3Β,6Α,12Β,20(s),25-pentahydroxydam-mar-23-ene 10676870 C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)O 0 SMIT15622 TCMID_I_8650 itcm_i_14330 14331 pinoresinol-beta-d-glucoside 486614 CHEMBL1083218 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 SMIT02182 TCMID_I_24559 itcm_i_14331 14332 alpha-cubebene 17699-14-8 442359 C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=CC3)C)C(C)C CC1CCC(C2C13C2C(=CC3)C)C(C)C 0 SMIT04393 TCMID_I_29584 MOL002085 itcm_i_14332 14333 hespertitinic acid SMIT19230 TCMID_I_31093 itcm_i_14333 14334 1-octanol,2,7-dimethyl- CC(C)CCCC[C@@H](C)CO 0 SMIT04456 MOL002159 itcm_i_14334 14335 2,4-dihydroxy-5-methoxybenzophenone 85777815 COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O 2 SMIT05097 MOL002948 itcm_i_14335 14336 ingenol-3-hexadecanoate 56841025 CHEMBL2430127 CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C 0 SMIT15945 TCMID_I_11058 itcm_i_14336 14337 cyclosieversigenin C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C 0 SMIT01859 TCMID_I_23694 itcm_i_14337 14338 octacosyl ferulate 101959-37-9 5743442 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC 1 SMIT11609 TCMID_I_36867 MOL010583 itcm_i_14338 14339 gingerenone c 5317593 CHEMBL1270357 COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC=C(C=C2)O)O 2 SMIT15548 TCMID_I_8390 itcm_i_14339 14340 glyceollin 57103-57-8 162807 CHEMBL1774987 CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C 2 SMIT08191 MOL006596 itcm_i_14340 14341 13,17,21-trimethyltritriacontane 58668-38-5 545973 CCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCC CCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCC 0 SMIT10712 MOL009603 itcm_i_14341 14342 2,3-dimethyl-nonane 359554 520397 CCCCCCC(C)C(C)C CCCCCCC(C)C(C)C 0 SMIT10892 MOL009809 itcm_i_14342 14343 saikochromoside a 70697379 CHEMBL2087916 COC1=CC(=C2C(=C1)OC(=CC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)COC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT17529 TCMID_I_19116 itcm_i_14343 14344 7-oxomogroside ? COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11173 MOL010102 itcm_i_14344 14345 papyrioside l-Ⅱc_qt 72938-19-3 CC8OC(OC7C(O)C(O)C(OCC6OC(OC(=O)C45CCC3(C)/C(=C\C(O)C2C1(C)CCC(=O)C(C)(C)C1CCC23C)C4CC(C)(C)C(=O)C5)C(O)C(O)C6O)OC7CO)C(O)C(O)C8O 0 SMIT09349 MOL008011 itcm_i_14345 14346 esculentoside g C=CC/C2=C/[C@@](OC)(/C(C)=C/c1ccc(O)c(OC)c1)/C(OC)=C\C2=O 1 SMIT05834 TCMID_I_25762 MOL003818 itcm_i_14346 14347 soyasaponin_qt C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT10803 MOL009714 itcm_i_14347 14348 atractyloside g 71448957 C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H]([C@@H](C2)O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC12CCC(CC1C(=C)C(C(C2)O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT14423 TCMID_I_1979 itcm_i_14348 14349 3-phenyl-4-azafluorene 33777-97-8 618317 C1C2=C(C3=CC=CC=C31)N=C(C=C2)C4=CC=CC=C4 C1C2=C(C3=CC=CC=C31)N=C(C=C2)C4=CC=CC=C4 3 SMIT04204 MOL001851 itcm_i_14349 14350 baimuxinic acid 84210-00-4 134707 CC1CCC=C(C12CC[C@H](C2)C(C)(C)O)C(=O)O CC1CCC=C(C12CCC(C2)C(C)(C)O)C(=O)O 0 SMIT11545 TCMID_I_30644 MOL010504 itcm_i_14350 14351 luteolin 7-beta-d-glucopyranoside SMIT01899 TCMID_I_23808 itcm_i_14351 14352 isobutenol 56640-70-1 123540 CC(=CO)C CC(=CO)C 0 SMIT07682 MOL006001 itcm_i_14352 14353 benzoylaconine 466-24-0 20055771 CHEMBL2062825 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC 1 cf_1094 TCMID_I_2231 MOL002408 itcm_i_14353 14354 [(2r,3s,4s,5r,6s)-6-[4-[(z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 11800639 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 SMIT04556 MOL002283 itcm_i_14354 14355 4(r)-4-hydroxyisophytol C=C[C@]([C@H](CC[C@@H](CCC[C@H](CCCC(C)C)C)C)O)(O)C 0 SMIT12620 MOL011767 itcm_i_14355 14356 cnidimol d 144050-03-3 70682746 CHEMBL2087920 C/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)CO)O)/CO CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)CO)O)CO 2 SMIT05648 TCMID_I_26686 MOL003602 itcm_i_14356 14357 safflor yellow a 6448299 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC5C3OC(C(C5O)O)CO)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC5C3OC(C(C5O)O)CO)O)O 1 SMIT03844 MOL001414 itcm_i_14357 14358 c05837 4356-52-9 656506 C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O 2 SMIT04583 MOL002318 itcm_i_14358 14359 p-methoxycinnamaldehyde 24680-50-0 641294 CHEMBL452173 COC1=CC=C(C=C1)/C=C/C=O COC1=CC=C(C=C1)C=CC=O 1 SMIT13891 TCMID_I_13876 MOL013205 itcm_i_14359 14360 terminoicacid 69569061 C[C@]12CC[C@@]([C@H]([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)O)(C)C(=O)O 0 SMIT17869 TCMID_I_20961 itcm_i_14360 14361 moscatin 108335-06-4 194774 CHEMBL448260 COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O 3 SMIT05875 TCMID_I_14989 MOL003865 itcm_i_14361 14362 cimicifugadine_qt Cc5cc([C@H](O)C(C)(C)O)nc6CC4(C)[C@@H]2CCC1C(C)(O)CCCC13CC23C(O)CC4(C)c56 1 SMIT12864 MOL012050 itcm_i_14362 14363 zedoalactone e CCCCCCCCCCCCCC[C@@H](O)C(C)(C)C(O)(O)CO 0 SMIT06251 MOL004309 itcm_i_14363 14364 2,4,6-octatriene, 3,4-dimethyl- 57396-75-5 5371124 C/C=C/C=C(\C)/C(=C/C)/C CC=CC=C(C)C(=CC)C 0 SMIT12913 MOL012113 itcm_i_14364 14366 2-isopropyl-1,3-dioxolane 822-83-3 13201 CC(C)C1OCCO1 CC(C)C1OCCO1 0 SMIT09678 MOL008373 itcm_i_14366 14367 2-heptenal TCMID_I_33223 itcm_i_14367 14368 5-(3-hydroxy-4-acetoxybutyn-1)-bithiophene CC(=O)OC[C@H](O)C#Cc2ccc(c1cccs1)s2 2 SMIT13555 MOL012827 itcm_i_14368 14369 (+)-cycloolivil 425273 5316262 CHEMBL516536 COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=C2C(C(C(CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT14865 TCMID_I_4520 MOL000740 itcm_i_14369 14370 16-hydroxy-Β-colubrine 102067319 COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@]5(C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O 1 SMIT15825 TCMID_I_9930 itcm_i_14370 14371 khusilic acid 1451-36-1 562404 C=CC1CCC(=C)C2C1C=C(CC2)C(=O)O C=CC1CCC(=C)C2C1C=C(CC2)C(=O)O 0 SMIT04751 MOL002532 itcm_i_14371 14372 norbergenin 79595-97-4 73192 CHEMBL463164 C1=C2C(=C(C(=C1O)O)O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC2=O C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O 1 SMIT11927 TCMID_I_15710 MOL010965 itcm_i_14372 14373 3-methoxy-4-[(e)-3-phenylprop-2-enyl]phenol 21148-31-2 6450240 CHEMBL243670 COC1=C(C=CC(=C1)O)C/C=C/C2=CC=CC=C2 COC1=C(C=CC(=C1)O)CC=CC2=CC=CC=C2 2 SMIT05139 MOL002995 itcm_i_14373 14374 16-oxo-platycodin d COc3ccc(/C=C/C(=O)O[C@@H]2CC1/C(C(=O)O)=C\O[C@H](O)[C@H]1[C@@H]2C)cc3 1 SMIT07702 TCMID_I_26288 MOL006021 itcm_i_14374 14375 delta3,5-deoxytigogenin 131751534 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1 0 SMIT02800 TCMID_I_30868 MOL000134 itcm_i_14375 14376 ganode-8-en-ricacid c1 124488039 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT15463 TCMID_I_8151 itcm_i_14376 14377 madecassoside_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08766 MOL007303 itcm_i_14377 14378 wln: qr bv1 118-93-4 8375 CHEMBL3187012 CC(=O)C1=CC=CC=C1O CC(=O)C1=CC=CC=C1O 1 SMIT07339 MOL005610 itcm_i_14378 14379 diglycol dibenzoate 120-55-8 8437 CHEMBL2130591 C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 2 SMIT11606 MOL010580 itcm_i_14379 14380 glyasperin c 142474-53-1 480859 CHEMBL1630857 CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C 2 SMIT06661 TCMID_I_8797 MOL004811 itcm_i_14380 14381 hordenine 539-15-1 68313 CHEMBL505789 CN(C)CCC1=CC=C(C=C1)O CN(C)CCC1=CC=C(C=C1)O 1 SMIT08969 TCMID_I_9645 MOL007559 itcm_i_14381 14382 inokosterone 15130-85-5 441828 C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO 0 SMIT13205 TCMID_I_11065 MOL012456 itcm_i_14382 14383 (e)-oct-3-en-2-one 1669-44-9 5363229 CHEMBL4062155 CCCC/C=C/C(=O)C CCCCC=CC(=O)C 0 SMIT03254 MOL000713 itcm_i_14383 14384 neoprazerigenin a 3-o-Β-d-lycotetraoside SMIT16835 TCMID_I_15441 itcm_i_14384 14385 moracin c 69120-06-5 155248 CHEMBL2018876 CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C 3 SMIT05867 TCMID_I_14947 MOL003857 itcm_i_14385 14386 aloe-emodim 481-72-1 10207 CHEMBL40275 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO 2 SMIT18722 TCMID_I_24893 itcm_i_14386 14387 selin-11-en-4Α-ol 16641-47-7 15560330 CHEMBL505457 CC(=C)[C@@H]1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O)C CC(=C)C1CCC2(CCCC(C2C1)(C)O)C 0 SMIT10497 MOL009354 itcm_i_14387 14388 lucidumoside d 104121-88-2 10531060 CHEMBL4167894 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC)OC CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC)OC 1 SMIT06946 TCMID_I_13050 MOL005146 itcm_i_14388 14389 lyciumin a 125708-06-7 14430290 CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO 3 SMIT04514 TCMID_I_24349 MOL002226 itcm_i_14389 14390 monomethyl lithospermate 933054-33-2 95224420 COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@@H](CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O 3 cf_1869 TCMID_I_14919 MOL004502 itcm_i_14390 14391 (-)-dicentrine 28832-07-7 317843 CHEMBL478754 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)OC)OC)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3 2 SMIT19169 TCMID_I_30906 itcm_i_14391 14392 1,5-pentadiol 111-29-5 8105 CHEMBL448289 C(CCO)CCO 0 SMIT17130 TCMID_I_16822 itcm_i_14392 14393 cthd0233276-21 C/C7=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/O[C@@H]8C[C@H]6[C@@H]5CC[C@@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H]78 0 SMIT14805 cf_6119 TCMID_I_4297 itcm_i_14393 14394 5-hydroxy-6-methoxyflavanone-7-o-Α-d-galactopyranoside COc4c(O[C@H]1OC(CO)C(O)C(O)C1O)cc3OC(c2ccccc2)CC(=O)c3c4O 2 SMIT12905 MOL012102 itcm_i_14394 14395 polygosides d C/C(C)=C\1CC(=O)N[C@H](CC(C)C)C(=O)N/C(=C(C)/C)C(=O)NC6Cc2c([nH]c3cc1ccc23)N7C/N=C(C[C@@H](C(=O)O)NC(=O)[C@@]4(CCCNC(=N)N)CC4NC(=O)[C@H]5CCCN5C6=O)\C7.CNC(=O)[C@@H]1CCC(=O)N1 2 SMIT11461 MOL010409 itcm_i_14395 14396 octopinic acid 3310216 CC(C(=O)O)NC(CCCN)C(=O)O CC(C(=O)O)NC(CCCN)C(=O)O 0 SMIT12694 TCMID_I_31748 MOL011847 itcm_i_14396 14397 thymelol 2034-69-7 5281406 CHEMBL508494 COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O 4 SMIT12053 MOL011117 itcm_i_14397 14398 forsythoside b 81525-13-5 23928102 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT05446 TCMID_I_7924 MOL003363 itcm_i_14398 14399 mulberranol 62393-99-1 71438979 CHEMBL4592493 CC(=CCC1=C(OC2=CC3=C(CC(O3)C(C)(C)O)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C CC(=CCC1=C(OC2=CC3=C(CC(O3)C(C)(C)O)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C 3 SMIT13457 MOL012723 itcm_i_14399 14400 hydroxybenzoic acid TCMID_I_32990 itcm_i_14400 14401 alizarin 72-48-0 6293 CHEMBL55814 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O 2 SMIT07820 TCMID_I_899 MOL006160 itcm_i_14401 14402 tuberostemonine a 876313-35-8 70698160 CC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 0 SMIT10572 TCMID_I_26185 MOL009444 itcm_i_14402 14403 stepharanine 17369-30-1 10358881 CHEMBL251229 COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O 3 SMIT08057 TCMID_I_20305 MOL006443 itcm_i_14403 14404 tanshindiol c 97465-71-9 126072 CHEMBL3287734 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H]([C@]4(C)O)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O 2 SMIT17851 TCMID_I_20665 itcm_i_14404 14405 psendobaotigenin SMIT18715 TCMID_I_24868 itcm_i_14405 14406 capsicosin 401299 CHEMBL1970952 C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 0 cf_3736 TCMID_I_3144 itcm_i_14406 14407 fagarine 524-15-2 107936 CHEMBL252925 COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3 COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3 3 SMIT04864 MOL002664 itcm_i_14407 14408 maesanin 82380-21-0 5384838 CHEMBL14251 CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 SMIT11926 TCMID_I_26127 MOL010964 itcm_i_14408 14409 6-phenyldodecane 2719-62-2 17629 CCCCCCC(CCCCC)C1=CC=CC=C1 CCCCCCC(CCCCC)C1=CC=CC=C1 1 cf_5461 TCMID_I_17095 MOL011575 itcm_i_14409 14410 arnebinone 87255-09-2 135906 CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C 0 SMIT09111 TCMID_I_1747 MOL007732 itcm_i_14410 14411 gypenoside xxiv 81474-85-3 O=CC12CCC(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C(C)(C)C2CCC5(C)C1CCC6C(CCC65C)C(O)(COC7OC(CO)C(O)C(O)C7O)CCC=C(C)C 0 SMIT11042 TCMID_I_31047 MOL009963 itcm_i_14411 14412 gypenoside xxviii 101618906 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C=O)C)C)O)C 0 SMIT11051 TCMID_I_31050 MOL009972 itcm_i_14412 14413 liquidambariclactone 101335199 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)C)(C)C 0 SMIT16315 TCMID_I_12898 itcm_i_14413 14414 (1s,2s)-1,2-bis(2-furyl)ethane-1,2-diol 98-00-0 7361 CHEMBL308187 C1=COC(=C1)CO C1=COC(=C1)CO 1 SMIT03743 MOL001299 itcm_i_14414 14415 northalidasine 21796-14-5 89047 CHEMBL449731 C1CNC(=O)C2=CC3=C(C=C21)OCO3 C1CNC(=O)C2=CC3=C(C=C21)OCO3 1 SMIT10018 MOL008795 itcm_i_14415 14416 apioglycyrrhizin_qt 121709-66-8 195343 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06695 MOL004846 itcm_i_14416 14417 sagittatoside a 118525-35-2 13916054 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT06300 TCMID_I_27445 MOL004372 itcm_i_14417 14418 thalifaronine 105458-70-6 [H][C@@]57Cc1c(cc(OC)c(OC)c1Oc4ccc(C[C@H]3c2cc(OC)c(OC)cc2CCN3C)cc4)c6c(OC)c(OC)cc(CCN5C)c67 4 SMIT10041 MOL008819 itcm_i_14418 14419 hispidol b 78739-39-6 13967183 CHEMBL2386312 C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT04860 MOL002657 itcm_i_14419 14420 (2s)-3',4',8-trihydroxy-flavan-[5,6,e]-α-pyrone O=c4ccc3c2CCC(c1ccc(O)c(O)c1)Oc2c(O)cc3o4 3 cf_6430 itcm_i_14420 14421 4-hydroxy-4-[2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one 123563-44-0 11045420 C1CC(CCC1=O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1CC(CCC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT05415 MOL003326 itcm_i_14421 14422 wln: l8vtj 502-49-8 10403 CHEMBL18737 C1CCCC(=O)CCC1 C1CCCC(=O)CCC1 0 SMIT05047 MOL002878 itcm_i_14422 14423 (?-caaverine 23335 COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O 2 SMIT14542 TCMID_I_2838 itcm_i_14423 14424 loganin 18524-94-2 87691 CHEMBL1081584 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT04056 TCMID_I_12944 MOL001680 itcm_i_14424 14425 3Β-acetoxy-16Β,20(r)-dihydroxydammar-24-ene C=C(C)O[C@H]4CC[C@@]1(C)[C@H](CC[C@]3(C)[C@@H]1CC[C@@H]2[C@@H]([C@](C)(O)C/C=C/C(C)C)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT03547 MOL001069 itcm_i_14425 14427 rengyoside a 101489-32-1 10958239 C1CC(CCC1O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1CC(CCC1O)(CCOC2C(C(C(C(O2)CO)O)O)O)O 0 SMIT17431 cf_3792 TCMID_I_18601 MOL003324 itcm_i_14427 14428 furanoeudesma-1,4-diene 85893921 CC1=C2CC3=C(CC2(C=CC1)C)OC=C3C CC1=C2CC3=C(CC2(C=CC1)C)OC=C3C 1 SMIT03642 MOL001185 itcm_i_14428 14429 Α-guaiene 654486 5317844 C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C 0 SMIT15690 TCMID_I_9040 itcm_i_14429 14430 (2r,3s)-2-amino-3-hydroxy-succinic acid 5753-30-0 6603868 CHEMBL568192 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)N C(C(C(=O)O)O)(C(=O)O)N 0 SMIT10221 MOL009033 itcm_i_14430 14431 (2s,4ar,4bs,7s)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol [H][C@@]12C[C@]1(C(C)C)CCC2=C 0 SMIT05800 MOL003780 itcm_i_14431 14432 3-vinyl-3,4-dihydro-1,2-dithiin-1-oxide 5315238 C=CC1CC=CS(=O)S1 0 cf_1743 TCMID_I_22493 itcm_i_14432 14434 3-hydroxy-1-(3,5-dimethoxy-4-hydroxyphenyl)propan-1-one 54353627 CHEMBL1760596 COC1=CC(=CC(=C1O)OC)C(=O)CCO 1 SMIT08979 MOL007569 itcm_i_14434 14435 schisanlactone a 87164-31-6 44560613 CHEMBL487866 CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C 0 SMIT10382 TCMID_I_19464 MOL009222 itcm_i_14435 14436 verantin 81-54-9 6683 CHEMBL294264 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O 2 SMIT07817 MOL006157 itcm_i_14436 14437 vinaginsenosides r9 C=C(C)[C@@H](O)CC[C@](C)(O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O)C2CC[C@]6(C)C2[C@H](O)CC5[C@@]4(C)CCC(O[C@@H]3OC(CO)[C@@H](O)[C@@H](C)C3OCOC(CO)[C@@H](O)[C@@H](O)[C@@H](C)O)[C@](C)(C)C4CC[C@]56C 0 cf_7004 itcm_i_14437 14438 lipaconitine SMIT02325 TCMID_I_24874 itcm_i_14438 14439 regaloside e 123134-21-4 CC(=O)OCC(COC(=O)/C=C/c1ccc(O)c(O)c1)OC2OC(CO)C(O)C(O)C2O 1 SMIT10608 TCMID_I_18559 MOL009484 itcm_i_14439 14440 isoliquiritigenin 638278 CHEMBL129795 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O 2 cf_6461 TCMID_I_11501 MOL001789 itcm_i_14440 14441 glyoxylic acid itcm_i_14441 14442 tetradecadiene-1,13 21964-49-8 30875 C=CCCCCCCCCCCC=C C=CCCCCCCCCCCC=C 0 SMIT03985 MOL001596 itcm_i_14442 14443 cistanoside h 2457-70-7 5355370 CCCCCCCCCCCC/C=C\CC(=O)O CCCCCCCCCCCCC=CCC(=O)O 0 SMIT10077 cf_4747 TCMID_I_3758 MOL008862 itcm_i_14443 14444 acridone 578-95-0 2015 CHEMBL436589 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2 3 SMIT05536 MOL003473 itcm_i_14444 14445 ascaridole 512-85-6 10545 CHEMBL467614 CC(C)C12CCC(C=C1)(OO2)C CC(C)C12CCC(C=C1)(OO2)C 0 SMIT09458 TCMID_I_1842 MOL008130 itcm_i_14445 14446 dictamnoside,l CC(=O)[O+]\7CCC13[C@H](CC[C@](C)(O)C12/C=[O+2](C(C)=O)/[C@H]5C2[C@@H](C(=O)[C@H]3Oc4ccccc4)C5(C)C)O/C(/C=C/c6ccccc6)=[O+]7 2 SMIT07902 TCMID_I_30221 MOL006253 itcm_i_14446 14448 acetyl-11-keto-beta-boswellic,acid 67416-61-9 11168203 CHEMBL237111 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C 0 SMIT03711 TCMID_I_28585 MOL001264 itcm_i_14448 14449 chamigrene 18431-82-8 442353 CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C CC1=CCC2(CC1)C(=C)CCCC2(C)C 0 SMIT19131 TCMID_I_30761 itcm_i_14449 14450 daurichromene a 10043035 CHEMBL487206 CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CCC(C(=C)C)O)O CC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)CCC(C(=C)C)O)O 1 cf_4119 TCMID_I_4680 itcm_i_14450 14451 aristolan-9Β-ol 22215266 C[C@@H]1CCC[C@H]2[C@]1([C@H]3[C@H](C3(C)C)C[C@@H]2O)C 0 SMIT14373 TCMID_I_1701 itcm_i_14451 14452 sanggenone f 85889-03-8 OCC4OC(Oc3ccc(/C=C/c2cc(O)cc(O[C@@H]1OC(CO)C(O)C(O)C1O)c2)cc3)C(O)C(O)C4O 2 SMIT13484 MOL012753 itcm_i_14452 14453 clerosterol 2364-23-0 5283638 CHEMBL252365 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C 0 cf_2823 TCMID_I_3844 itcm_i_14453 14454 hrp 895032 199528 C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)O)N C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N 2 SMIT05317 MOL003200 itcm_i_14454 14455 (8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 6869-99-4 3080632 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C 0 SMIT09705 MOL008407 itcm_i_14455 14456 notoginsenosider3_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT08913 MOL007490 itcm_i_14456 14457 oplopanone 1911-78-0 10466745 CHEMBL4097977 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O 0 SMIT03239 TCMID_I_16144 MOL000694 itcm_i_14457 14458 28-deglucosyl-chikusetsusaponin,iva_qt CC5(C)CCC4(C(=O)O)CCC3(C)/C(=C\CC2C1(C)CCC(O)C(C)(C)[C@@H]1CCC23C)C4C5 0 SMIT13209 MOL012460 itcm_i_14458 14459 nelumboside 11968794 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 SMIT10330 TCMID_I_15317 MOL009163 itcm_i_14459 14460 mucilage 72042 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3OC(=O)C)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4OC(=O)C)O)OC)CO)CO)CO)CO)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O 0 SMIT08513 MOL006989 itcm_i_14460 14461 marianoside b 11671631 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C 0 SMIT16436 cf_5114 TCMID_I_13558 itcm_i_14461 14462 matairesinoside 23202-85-9 486612 CHEMBL459834 COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O 2 SMIT03109 TCMID_I_13588 MOL000536 itcm_i_14462 14463 (±)-lyoniresinol 14464-90-5 11711453 CHEMBL455365 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO 2 SMIT04844 MOL002635 itcm_i_14463 14464 10-hexadecenoic acid 629-56-1 5312412 CCCCC/C=C/CCCCCCCCC(=O)O CCCCCC=CCCCCCCCCC(=O)O 0 SMIT05926 MOL003925 itcm_i_14464 14465 mavacurine C/C=C\2C[N@+]1(C)CCc4c3[C@@H]1C[C@H]2[C@H](CO)n3c5ccccc45 2 cf_4044 TCMID_I_13608 itcm_i_14465 14466 d-sedoheptulose 3019-74-7 5459879 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O C(C(C(C(C(C(=O)CO)O)O)O)O)O 0 SMIT07764 MOL006088 itcm_i_14466 14467 dimethylanthraquinone 3285-98-1 317828 CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C 2 SMIT13364 MOL012624 itcm_i_14467 14468 daturameteloside f_qt CC[C@]12CC[C@H](/C(C)=C/CC[C@H](C)CO)C1[C@H](O)CC3C2CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C 0 SMIT12393 MOL011508 itcm_i_14468 14469 2-(4-methoxyphenyl)-7-methyl-chromone 487-24-1 5320693 CHEMBL16751 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O 3 SMIT08761 MOL007295 itcm_i_14469 14470 (cis-head-to-head)-limettin dimer 101649464 COC1=CC2=C([C@@H]3[C@H]4[C@@H]([C@@H]3C(=O)O2)C(=O)OC5=C4C(=CC(=C5)OC)OC)C(=C1)OC 2 SMIT16300 TCMID_I_12830 itcm_i_14470 14471 (2r,3r,4s,5s,6r)-2-[[(3s,5s,9r,10s,13r,14r,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 1745-36-4 12960505 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT06537 MOL004652 itcm_i_14471 14472 3,5-dihydroxy-4',7-dimethoxyflavone 15486-33-6 5378823 CHEMBL3527009 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O 3 SMIT07601 MOL005908 itcm_i_14472 14473 2,3,8-trimethyldecane 62238-14-6 545623 CCC(C)CCCCC(C)C(C)C CCC(C)CCCCC(C)C(C)C 0 SMIT07059 MOL005276 itcm_i_14473 14474 valeraldoxime 628-79-5 5365331 CCCC/C=N\O CCCCC=NO 0 SMIT08495 MOL006964 itcm_i_14474 14475 quercertin,3-o-beta-d-glucopyranoside 482-35-9 5280804 CHEMBL250450 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT02777 TCMID_I_29602 MOL000107 itcm_i_14475 14476 schisanhenol 69363-14-0 73057 CHEMBL490125 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC 2 SMIT10146 TCMID_I_30446 MOL008946 itcm_i_14476 14477 dictamnoside,n CC(=O)OC4CC23[C@@H](OC(=O)/C=C/c1ccccc1)CC[C@](C)(O)C27C6C([C@@H](OC(C)=O)C3C[O+]4c5ccccc5)C(C)(C)C67OC(C)=O 2 SMIT07903 TCMID_I_29477 MOL006254 itcm_i_14477 14478 5,7,8-trimethoxycoumarin 60796-65-8 6482974 CHEMBL596221 COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC 2 SMIT06892 TCMID_I_21890 MOL005082 itcm_i_14478 14479 toralactone,9-o-beta-d-gentiobioside CC(=O)O[C@H]1CC/C=C\CC/C(C)=C\C[C@]2(C(C)C)CC[C@@]1(C)O2 0 SMIT08104 TCMID_I_29111 MOL006496 itcm_i_14479 14480 8-azabicyclo[5.1.0]octane 286-44-2 544549 C1CCC2C(N2)CC1 C1CCC2C(N2)CC1 0 SMIT13969 MOL013299 itcm_i_14480 14481 3-(4-hdroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester 5318320 CCC(=O)O/C(=C(\C(=O)O)/OC(=O)CC)/C1=CC=C(C=C1)O 1 SMIT19260 TCMID_I_31259 itcm_i_14481 14482 stearamide 124-26-5 31292 CHEMBL88311 CCCCCCCCCCCCCCCCCC(=O)N CCCCCCCCCCCCCCCCCC(=O)N 0 SMIT05940 TCMID_I_20263 MOL003940 itcm_i_14482 14483 obt 934-34-9 13625 CHEMBL276936 C1=CC=C2C(=C1)NC(=O)S2 C1=CC=C2C(=C1)NC(=O)S2 2 SMIT11601 MOL010574 itcm_i_14483 14484 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3one 685530-96-5 71367372 COC1=C(C=CC(=C1)CCC(=O)C=CC=CC2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCC(=O)C=CC=CC2=CC(=C(C=C2)O)OC)O 2 SMIT02754 TCMID_I_26943 MOL000076 itcm_i_14484 14485 periplocae oligosaccharide f1 CO[C@H]1CC(=O)O[C@@H](C)[C@@H]1O[C@H]5C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@@H]3O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2O[C@H]3O4)[C@@H](C)O5 0 cf_5605 TCMID_I_16927 itcm_i_14485 14486 3'-o-acetylsaikosaponin d_qt C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@@H](C)[C@](C)(C)C2CC[C@]34C 0 SMIT06484 MOL004594 itcm_i_14486 14487 eudesma-4(14),11-diene 17066-67-0 442393 CHEMBL2287242 CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C CC(=C)C1CCC2(CCCC(=C)C2C1)C 0 SMIT06215 TCMID_I_28520 MOL004267 itcm_i_14487 14488 trans-2-decenal TCMID_I_25030 itcm_i_14488 14489 sarsasapogenin-3-o-beta-d-glucopyranosyl(1->2)-beta-galactopyranoside SMIT02392 TCMID_I_25043 itcm_i_14489 14490 inositol 87-89-8 892 CHEMBL278373 C1(C(C(C(C(C1O)O)O)O)O)O C1(C(C(C(C(C1O)O)O)O)O)O 0 cf_167 TCMID_I_11080 MOL005570 itcm_i_14490 14491 phlobatannin SMIT02086 TCMID_I_24318 itcm_i_14491 14492 (-)-alpha-cedrene 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT03169 MOL000612 itcm_i_14492 14493 (2s)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone 34981-26-5 11982640 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 SMIT10266 MOL009085 itcm_i_14493 14494 triptoriterpenic acid a O[C@@H]1C([C@@H]2[C@](C[C@H]1O)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(C(=O)O)CC[C@H]([C@@]1(C)O)C)C)C)C)(C)C SMIT19530 TCMID_I_32153 MOL003249 itcm_i_14494 14495 5,6,7-trimethoxycoumarin 55085-47-7 148724 CHEMBL607537 COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC 2 SMIT04323 TCMID_I_21889 MOL001997 itcm_i_14495 14496 jujuboside d 194851-84-8 92043344 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT16129 cf_5163 TCMID_I_11911 itcm_i_14496 14497 piperkadsin c 46228396 CHEMBL604682 C[C@@]1([C@@H]2C(=C1C=C(C2=O)CC=C)OC)[C@@H](C3=CC4=C(C=C3)OCO4)O CC1(C2C(=C1C=C(C2=O)CC=C)OC)C(C3=CC4=C(C=C3)OCO4)O 1 SMIT02953 TCMID_I_27132 MOL000329 itcm_i_14497 14498 pyishiauosideⅠb_qt 102907-11-9 [H][C@@]3(O[C@H]1[C@H](OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CO)O[C@H](CO)[C@@H](O)[C@@H]1O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](C)C[C@@H](CC)[C@H]3O 0 SMIT11414 MOL010358 itcm_i_14498 14499 wln: qr cg 108-43-0 7933 CHEMBL41172 C1=CC(=CC(=C1)Cl)O C1=CC(=CC(=C1)Cl)O 1 SMIT06847 MOL005024 itcm_i_14499 14500 azukisaponin iv 13035680 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 cf_1389 TCMID_I_2068 itcm_i_14500 14501 4-[(2r,3s)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 114127-24-1 COc3cc(C[C@@H](C)[C@@H](C)Cc2ccc1OCOc1c2)ccc3O 2 SMIT10411 MOL009251 itcm_i_14501 14502 vitetrifolin f 11222285 CHEMBL2436602 C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)O)OC(=O)C CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)O)OC(=O)C 0 SMIT00832 cf_4150 TCMID_I_22557 MOL011932 itcm_i_14502 14503 1-methyl-4-methylethenylcyclohexene 5319725 C/C=C/C1CCC(=CC1)C 0 cf_5419 TCMID_I_14591 itcm_i_14503 14504 [(1s,5s,7s)-7-acetoxy-5-isopropenyl-2,8-dimethylene-cyclodecyl] acetate 189156-56-7 11688333 CC(=C)[C@H]1CCC(=C)[C@H](CCC(=C)[C@H](C1)OC(=O)C)OC(=O)C 0 SMIT12667 MOL011816 itcm_i_14504 14505 belamcandol a 137786-93-7 5321906 CCCC/C=C\CCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O 1 SMIT05772 TCMID_I_2216 MOL003745 itcm_i_14505 14506 astragalin 480-10-4 5282102 CHEMBL233930 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT03127 TCMID_I_1935 MOL000561 itcm_i_14506 14507 cis-pinocampheol 473-61-0 99038 CC1C2CC(C2(C)C)CC1O CC1C2CC(C2(C)C)CC1O 0 SMIT06550 MOL004670 itcm_i_14507 14508 (4as,9ar)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3h-benzo[7]annulene 469-61-4 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 SMIT08925 MOL007509 itcm_i_14508 14509 sanggenone o 101664-32-8 15479637 CHEMBL525084 CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@]6(C7=C(C=C(C=C7)O)O[C@]6(C5=O)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O 4 SMIT13493 MOL012762 itcm_i_14509 14510 bartsioside 62133-72-6 14081907 C1C=C([C@H]2[C@@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO 0 SMIT14438 TCMID_I_2156 itcm_i_14510 14511 allylnitrile 109-75-1 8009 C=CCC#N C=CCC#N 0 SMIT05931 MOL003931 itcm_i_14511 14512 nerolidol-3-o-α-l-rhamnopyranosyl(1->2)-β-d-glucopyranoside C=C[C@](C)(CC/C=C(C)\CC/C=C(C)\C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O 0 cf_4428 itcm_i_14512 14513 i-linalool 443158 CHEMBL235672 CC(=CCC[C@](C)(C=C)O)C 0 SMIT19309 TCMID_I_31446 itcm_i_14513 14514 tunefulin 119725-28-9 [H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@@H](OC(=O)/C(C)=C\C)C[C@@](C)(O)[C@]3(O)/C=C\[C@@](C)(O)[C@@]23[H] 0 SMIT01745 TCMID_I_23431 itcm_i_14514 14515 dep 68988-18-1 6781 CHEMBL388558 CCOC(=O)C1=CC=CC=C1C(=O)OCC CCOC(=O)C1=CC=CC=C1C(=O)OCC 1 SMIT04399 MOL002095 itcm_i_14515 14516 astramembrannin ii 132492418 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)O)C 0 SMIT14414 cf_3137 TCMID_I_1946 itcm_i_14516 14517 alizexol a SMIT14233 TCMID_I_902 itcm_i_14517 14518 8,9-dehydrothymol 3-o-tiglate 10977290 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)C 1 SMIT14960 TCMID_I_4974 itcm_i_14518 14519 phospholipid 131933-70-5 452651 CHEMBL3558649 CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC 1 SMIT04898 TCMID_I_33053 MOL002705 itcm_i_14519 14520 2Α,3Α,19Α-trihydroxyurs-12-en-28-oicacid28-Β-d-glucopyranosyl ester 88515-58-6 21122581 CHEMBL501885 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18028 TCMID_I_21848 itcm_i_14520 14521 hgo TCMID_I_23400 itcm_i_14521 14523 n-methylflindersine 50333-13-6 72819 CHEMBL400130 CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C 2 SMIT04593 TCMID_I_14439 MOL002331 itcm_i_14523 14524 corchoionoside a 10023166 C[C@@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O CC(C=CC12C(CC(CC1(O2)C)OC3C(C(C(C(O3)CO)O)O)O)(C)C)O 0 SMIT14749 TCMID_I_4033 itcm_i_14524 14525 notoginsenoside r6 73157231 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C 0 SMIT16947 TCMID_I_15831 MOL012854 itcm_i_14525 14526 isocreosol 1195-09-1 14519 CC1=CC(=C(C=C1)OC)O CC1=CC(=C(C=C1)OC)O 1 SMIT11705 MOL010699 itcm_i_14526 14527 5-methoxyphthalide 7-o-Β-xylopyranosyl-(1?)-Β-glucopyranoside 21575198 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)OC2 1 SMIT16521 TCMID_I_14061 itcm_i_14527 14528 smr000232316 2753-30-2 12004512 CHEMBL465226 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C 1 SMIT11663 MOL010650 itcm_i_14528 14529 isostrychnine n-oxide (i) C1=CC=C2C(=C1)[C@@]13[C@H]4N2C(=O)CC[C@H]4[C@H]2C[C@@H]1[N@@](C/C/2=C\CO)(CC3)[O] SMIT19291 TCMID_I_31387 MOL003413 itcm_i_14529 14530 3β-[(α-l-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid 28-β-d-glucopyranosyl ester CC7(C)CC[C@]6(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]5(C)/C(=C\C[C@@H]4[C@@]3(C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@](C)(CO)[C@@H]3CC[C@]45C)[C@@H]6C7 0 cf_2000 itcm_i_14530 14531 l-epicatechin gallate 1257-08-5 107905 CHEMBL36327 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT08382 MOL006820 itcm_i_14531 14532 arjunetin_qt 31297-79-7 3052779 C[C@@]12CCC3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@H](C3(C)C)O)O)CO 0 SMIT03868 MOL001449 itcm_i_14532 14533 cynanuriculoside a [C@H]1(CC2=CC[C@@]3([C@@H]([C@]2(CC1)C)C[C@H]([C@]1([C@]3(O)CC[C@@H]1O)CC(=O)C)OC(=O)/C=C(/C(C)C)\C)O)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C SMIT19017 TCMID_I_26058 MOL002503 itcm_i_14533 14534 cynanoside,r3 CO[C@@H]5C[C@@H](O[C@H]4C/C3=C/C[C@H]2C(=O)C(C)(c1ccoc1C)CCC2[C@]3(C)[C@@H](O)C4=O)O[C@H](C)[C@@H]5O[C@@H]8C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@@H](O[C@H]6OC(CO)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](C)O7)[C@H](C)O8 1 SMIT08450 TCMID_I_28097 MOL006910 itcm_i_14534 14535 orientalin b CC(=O)OC[C@H](O)[C@]3(C)/C=C\2CC[C@@H]1[C@](C)(CO)C[C@H](O)C[C@@]1(C)[C@@H]2CC3 0 cf_5484 TCMID_I_16178 itcm_i_14535 14536 betanin_qt 7659-95-2 OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=[NH+][C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O 1 SMIT08236 MOL006659 itcm_i_14536 14537 gensenoside- rb1_qt 41753-43-9 9898279 CHEMBL501515 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 SMIT08305 MOL006737 itcm_i_14537 14538 14-formyldihydro rutaecarpine 5317369 C1CN2[C@@H](C3=C1C4=CC=CC=C4N3)N(C5=CC=CC=C5C2=O)C=O 3 SMIT02453 TCMID_I_7901 itcm_i_14538 14539 aster saponin a C=[N+](C(=O)[C@@H]6C/C/1=C\C(\C=N1)c3[nH]c2cc/5ccc2c3C[C@H](NC(=O)/C(=C(C)\C)NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]4CCC(=O)N4)C5=C(C)\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C6=N)[C@@H](Cc7c[nH]cn7)C(=O)O 3 SMIT11491 MOL010440 itcm_i_14539 14540 2,3,4-trimethyldecane 62238-15-7 537769 CCCCCCC(C)C(C)C(C)C CCCCCCC(C)C(C)C(C)C 0 SMIT07058 MOL005275 itcm_i_14540 14541 wilformine 41758-69-4 44584752 CHEMBL443712 C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 SMIT05370 cf_7107 TCMID_I_22668 MOL003267 itcm_i_14541 14542 physcion-8-o-beta-d-gentiobioside 84268-38-2 442762 CHEMBL3634702 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC 2 SMIT10760 TCMID_I_31800 MOL009665 itcm_i_14542 14543 kaempferol 3-o-Α-l-(2?4?di-z-p-coumaroyl)-rhamnoside CC5OC(Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)[C@H](OC(=O)/C=C\c4ccc(O)cc4)C(O)C5OC(=O)/C=C\c6ccc(O)cc6 5 SMIT13340 MOL012596 itcm_i_14543 14544 myricadiol 17884-88-7 3084282 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C 0 SMIT05450 TCMID_I_15146 MOL003367 itcm_i_14544 14545 7-bromodecahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene 24503-54-6 608959 CC1(C(CCC2(C3C1C(C2=C)CC3)C)Br)C CC1(C(CCC2(C3C1C(C2=C)CC3)C)Br)C 0 SMIT13506 MOL012775 itcm_i_14545 14546 2,6-dimethoxyquinol 15233-65-5 96038 COC1=CC(=CC(=C1O)OC)O COC1=CC(=CC(=C1O)OC)O 1 SMIT03855 MOL001429 itcm_i_14546 14547 11-homohydroxyldidrovaltrate CC[C@@H](C)CC(=O)OC/C1=C/OC(OC(=O)CC(C)C)C2[C@]1(O)C[C@H](OC(C)=O)[C@]23CO3 0 cf_6173 TCMID_I_9609 itcm_i_14547 14549 anhydronotoptoloxide 5319014 CC(=C)C1C(O1)C/C(=C/COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)/C 3 cf_4548 TCMID_I_1279 itcm_i_14549 14550 cynanoside,b CO[C@@H]4C[C@H](O[C@H]3C/C2=C/CC(C(=O)O)C(CCC(=O)c1ccoc1C)[C@]2(C)C[C@@H]3O)OC[C@H]4O[C@H]7C[C@@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C)O6)[C@@H](C)O7 1 SMIT08424 TCMID_I_30533 MOL006884 itcm_i_14550 14551 procyanidin b-5,3'-o-gallate O=C(O[C@H]5Cc4c(O)c([C@H]3c1c(O)cc(O)cc1OC(c2ccc(O)c(O)c2)[C@@H]3O)c(O)cc4OC5c6ccc(O)c(O)c6)c7cc(O)c(O)c(O)c7 5 SMIT04538 TCMID_I_31843 MOL002260 itcm_i_14551 14552 (4s,8r,9r)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3h-pyrano[6,5-h]chromen-2-one 85022-67-9 c1cc(c(cc1[C@@H]2CC(=O)Oc3c2c(cc4c3C[C@H]([C@H](O4)c5ccc(c(c5)O)O)O)O)O)O 3 SMIT13325 MOL012581 itcm_i_14552 14553 trigoneoside iiib 11803851 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2993 TCMID_I_21654 itcm_i_14553 14554 mulberrofuran p 72549225 CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C(=CC=C7)O)C8=C(C=C(C=C8)O)O CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C(=CC=C7)O)C8=C(C=C(C=C8)O)O 6 SMIT13464 TCMID_I_15042 MOL012731 itcm_i_14554 14555 lichesterol 50657-31-3 5281329 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2CC=C4C3(CCC(C4)O)C)C 0 SMIT11323 MOL010264 itcm_i_14555 14556 (2e,4e)-5-chloro-4-methylhepta-2,4-diene 105949-73-3 CC5c4ccc1c(CC3C1CC(=O)C2CC(O)CCC23C)c4C6(O)CC7CCC5N6C7 1 SMIT11362 MOL010303 itcm_i_14556 14557 abrisapogenol h 10379-71-2 C/C1=C/C[C@H](C(C)=O)CC1 0 SMIT05684 MOL003645 itcm_i_14557 14558 3-o-β-d-galactopyranosyl(1->2)-[β-d-xylopyranosyl(1->3)]-β-d-6-o-ethylglucoronopyranosyl-quillaic acid CCOC(C=O)[C@H]8O[C@@H](O[C@H]5CC[C@@]1(C)[C@@H](CC[C@]4(C)[C@@H]1C/C=C\3[C@@H]2CC(C)(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]34C)[C@]5(C)C=O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]7C[C@@H](O)[C@H](O)CO7)[C@@H]8O 0 cf_3351 itcm_i_14558 14559 celapanine 52658-32-9 442518 CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C 2 SMIT05326 TCMID_I_3361 MOL003210 itcm_i_14559 14560 cneorin-np36 116696-33-4 14136871 CHEMBL1835429 C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]5[C@H](O5)[C@H]6C(O6)(C)C CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C5C(O5)C6C(O6)(C)C 0 SMIT08022 MOL006388 itcm_i_14560 14561 7,2'-dihydroxy-3',4'-dimethoxyisoflavone-7-o-Β-d-glucoside 113235-89-5 46899140 COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC 3 SMIT02990 MOL000376 itcm_i_14561 14562 ligurobustoside n_qt O=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 2 SMIT08130 MOL006525 itcm_i_14562 14563 2,3-dimethylphenanthrene 3674-65-5 77243 CC1=CC2=C(C=C1C)C3=CC=CC=C3C=C2 CC1=CC2=C(C=C1C)C3=CC=CC=C3C=C2 3 SMIT12892 MOL012086 itcm_i_14563 14564 [1r-(1a,4aa,8a,8aa)]-8-(b-d-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-1h,3h-pyrano[3,4-c]pyran-5-carboxylic acid, methyl ester 115729-53-8 O=C(O)/C\4=N/C(C(=O)O)C/C(/C=C/N3c2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)cc2CC3C(=O)O)=C4 1 SMIT06952 MOL005152 itcm_i_14564 14565 Γ-tocopherol 54-28-4 92729 CHEMBL2151591 CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O 1 SMIT17950 TCMID_I_21398 itcm_i_14565 14566 2-anthraquinonecarboxaldehyde 6363-86-6 344310 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C=O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C=O 2 SMIT10658 MOL009539 itcm_i_14566 14568 8-acetylharpagide 6926-14-3 9978650 CHEMBL523290 CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C 0 SMIT14143 TCMID_I_409 itcm_i_14568 14569 bilirubin TCMID_I_2374 itcm_i_14569 14570 galloylhamame lose SMIT18504 TCMID_I_24035 itcm_i_14570 14571 picricacid 6954 CHEMBL108541 C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] 1 SMIT17216 TCMID_I_17314 itcm_i_14571 14572 zizyberanalic acid 21672700 CHEMBL470503 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O 0 SMIT13704 TCMID_I_32727 MOL012995 itcm_i_14572 14573 kumugansine a 5317378 COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O 3 SMIT18903 TCMID_I_25563 itcm_i_14573 14574 1,2,6-tri-o-galloyl-Β-d-glucopyranoside CCO[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)C(C)(C)O 2 SMIT07551 MOL005852 itcm_i_14574 14575 gbl 96-48-0 7302 CHEMBL95681 C1CC(=O)OC1 C1CC(=O)OC1 0 SMIT04793 MOL002576 itcm_i_14575 14576 amaroswerin 21233-18-1 45359883 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O 2 SMIT05273 TCMID_I_1020 MOL003144 itcm_i_14576 14577 pinolenic acid 16833-54-8 5312495 CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O CCCCCC=CCC=CCCC=CCCCC(=O)O 0 SMIT10806 MOL009717 itcm_i_14577 14578 gomisin e 5317800 C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@H]1C)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3 CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1C)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3 2 SMIT10170 TCMID_I_8909 MOL008972 itcm_i_14578 14579 methyl arachidonate 2566-89-4 6421258 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC 0 SMIT09863 MOL008601 itcm_i_14579 14580 3-methyl-6-(1-methylethyl-idene)-cyclohexene 586-63-0 102443 CC1CCC(=C(C)C)C=C1 CC1CCC(=C(C)C)C=C1 0 SMIT11761 MOL010765 itcm_i_14580 14581 tetrahydropalamtine SMIT02442 TCMID_I_25154 itcm_i_14581 14582 2-butanone TCMID_I_37785 itcm_i_14582 14583 1, 2, 3, 4, 6-pentagalloylglucose 60768-30-1 65238 CHEMBL382408 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 5 SMIT18680 TCMID_I_24719 itcm_i_14583 14584 satol 143-28-2 5284499 CHEMBL2105350 CCCCCCCC/C=C\CCCCCCCCO CCCCCCCCC=CCCCCCCCCO 0 SMIT03669 MOL001219 itcm_i_14584 14585 procyanidin b1 20315-25-7 11250133 CHEMBL504937 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT02697 TCMID_I_17862 MOL000004 itcm_i_14585 14586 3-phenylundecane 4536-87-2 20655 CCCCCCCCC(CC)C1=CC=CC=C1 CCCCCCCCC(CC)C1=CC=CC=C1 1 cf_5455 TCMID_I_17074 MOL001569 itcm_i_14586 14587 sterculin a COc5cc(C3OC[C@]4(c2ccc(OCC1OC(CO)[C@H](O)[C@@H](O)C1O)c(OC)c2)C[C@H]3CO4)ccc5O 2 SMIT07969 MOL006327 itcm_i_14587 14588 1,4-di-o-caffeoylquinic acid 1182-34-9 12358846 C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT12548 cf_1024 TCMID_I_41368 MOL011677 itcm_i_14588 14589 sanguiinh8 122401514 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C(C(=C4OC6=CC(=CC(=C6O)O)C(=O)O[C@H]7[C@H]8[C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)O 6 SMIT17563 TCMID_I_19265 itcm_i_14589 14590 hosenkoside a itcm_i_14590 14591 2-carboxymethyl-3-prenyl-2,3-epoxy-1,4-naphthoquinone C1=CC2=C(C=C1)C(=O)[C@@]1([C@@](C2=O)(C(=O)OC)O1)CC=C(C)C SMIT00892 TCMID_I_30741 MOL002890 itcm_i_14591 14592 cis-linalol pyranoxide 24048-52-0 6428574 C[C@@]1(CC[C@H](C(O1)(C)C)O)C=C CC1(C(CCC(O1)(C)C=C)O)C 0 SMIT11324 MOL010265 itcm_i_14592 14593 tiliroside 20316-62-5 5320686 CHEMBL266564 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O 4 SMIT13519 TCMID_I_21376 MOL012788 itcm_i_14593 14594 caryophyllene epoxide 13877-94-6 14350 CC1(CC2C1CCC3(C(O3)CCC2=C)C)C CC1(CC2C1CCC3(C(O3)CCC2=C)C)C 0 SMIT02474 TCMID_I_30751 itcm_i_14594 14595 2-acetyl-3,5-dihydroxy-1-geranoxy-6-methyl-4-(2-methyl) butyryl-benzene 5315778 CCC(C)C(=O)C1=C(C(=C(C(=C1O)C)OC/C=C(\C)/CCC=C(C)C)C(=O)C)O 1 SMIT19036 TCMID_I_26099 itcm_i_14595 14596 kuwanon m 85802-38-6 5481959 CC1=CC2C(C(OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C CC1=CC2C(C(OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C 6 SMIT13435 TCMID_I_38444 MOL012701 itcm_i_14596 14597 tyranton 123-42-2 31256 CHEMBL3182048 CC(=O)CC(C)(C)O CC(=O)CC(C)(C)O 0 SMIT05586 MOL003527 itcm_i_14597 14598 Δ7-stigmasterol 83-48-7 5280794 CHEMBL400247 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT07008 MOL005217 itcm_i_14598 14599 3'-a-o-polygalacin d O=CC(O)[C@@H](O)[C@H](O)C(O)CO[C@H]5OC(COc4c(c1ccc(O)cc1)oc3cc(O)c(O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT07685 MOL006004 itcm_i_14599 14600 iph 20488062 [H+].C1=CC=C(C=C1)[O-] 1 SMIT05142 MOL002998 itcm_i_14600 14601 xindongnin e C=C4[C@H]3C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C3)[C@H]4O 0 cf_2097 TCMID_I_22785 itcm_i_14601 14602 gypenoside xxii 81474-87-5 C/C(C)=C\CCC(CO)(OC2OC(COC1OCC(O)C(O)C1O)C(C=O)C(O)C2O)C3CCC4(C)C3CCC8C4(C)CCC7C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)CCC78CO 0 SMIT11040 TCMID_I_9138 MOL009961 itcm_i_14602 14603 ()-p-mentha-2,8-diene 5113-87-1 78790 C[C@@H]1CC[C@H](C=C1)C(=C)C CC1CCC(C=C1)C(=C)C 0 SMIT07648 MOL005965 itcm_i_14603 14604 esculentoside p 60820-96-4 6454041 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT05845 MOL003829 itcm_i_14604 14605 (2s)-2-ammonio-6-ureidohexanoate 1190-49-4 65072 C(CCNC(=O)N)C[C@@H](C(=O)O)N C(CCNC(=O)N)CC(C(=O)O)N 0 SMIT10238 MOL009052 itcm_i_14605 14606 akebin b 94021-48-4 11491905 CHEMBL1910840 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 SMIT02095 TCMID_I_24331 itcm_i_14606 14607 heracleifolinoside d_qt CC5C[C@@H](C(O)[C@](C)(C)O)OC6(O)C(O)C4(C)/C2=C/C[C@@H]1C(C)(C)C(O)CCC13C[C@@]23CCC4(C)[C@@H]56 0 SMIT12849 MOL012035 itcm_i_14607 14608 loganic O=C(O)[C@]1(O)CCCCC1(O)O 0 SMIT05168 MOL003024 itcm_i_14608 14609 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 85571-15-9 21626477 CHEMBL4097344 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O 3 SMIT05620 MOL003569 itcm_i_14609 14610 methyl 9, 12-octadecadienoate SMIT18696 TCMID_I_24783 itcm_i_14610 14611 protoerubosideb_qt COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09672 MOL008367 itcm_i_14611 14612 celosin b CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT08286 MOL006717 itcm_i_14612 14613 b-elemenone 519762 CC(=C1CC(C(CC1=O)(C)C=C)C(=C)C)C CC(=C1CC(C(CC1=O)(C)C=C)C(=C)C)C 0 SMIT06274 MOL004337 itcm_i_14613 14614 3-epizaluzanin c 67667-64-5 470970 CHEMBL461700 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O)OC(=O)C2=C C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C 0 SMIT11820 TCMID_I_7043 MOL010838 itcm_i_14614 14615 4-caffeoylquinic acid 905-99-7 9798666 CHEMBL4203706 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O 1 SMIT05201 MOL003065 itcm_i_14615 14616 butyl butyrate 109-21-7 7983 CCCCOC(=O)CCC CCCCOC(=O)CCC 0 SMIT11190 TCMID_I_26819 MOL010119 itcm_i_14616 14617 apigenin-6,8-di-c-Β-d-glucopyranoside CCC5O[C@H](c3c(O)c(C1OC(O)C(O)C(O)C1O)c(O)c4c(=O)cc(c2ccc(O)cc2)oc34)C(O)C(O)C5O 3 SMIT13847 MOL013155 itcm_i_14617 14618 chebupentol 143086-38-8 [H][C@]34C/C=C/1[C@@](C)(CC[C@@]2(CO)CCC(C)(C)[C@@H](O)[C@@]12[H])[C@]3(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]45C 0 SMIT10315 MOL009145 itcm_i_14618 14619 benzyl glucopyranoside 34246-23-6 11076492 C1=CC=C(C=C1)COC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O 1 SMIT03776 MOL001337 itcm_i_14619 14620 methyl margarate 1731-92-6 15609 CCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCC(=O)OC 0 SMIT07167 MOL005402 itcm_i_14620 14621 spallidamine 129388-65-4 10430523 CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)O CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)O 3 SMIT06187 MOL004229 itcm_i_14621 14623 canthaxanthine 514-78-3 5281227 CHEMBL1329004 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C 0 SMIT11289 MOL010227 itcm_i_14623 14624 salviolone 119400-86-1 10355691 CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O 2 SMIT08632 TCMID_I_32440 MOL007145 itcm_i_14624 14626 terrestriamide 5321824 CHEMBL3792932 COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)C2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O 2 SMIT09850 TCMID_I_20988 MOL008588 itcm_i_14626 14627 euphoscopin g 126239-87-0 CC(=O)OC3C(C)/C=C\C(C)(C)C(=O)CC(O)/C(C)=C/C2C(OC(=O)c1ccccc1)C(C)CC23O 1 SMIT14060 MOL013409 itcm_i_14627 14628 isomangiferin 24699-16-9 5318597 C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT06438 TCMID_I_11521 MOL004527 itcm_i_14628 14629 (-)-cis-beta-elemene 33880-83-0 641756 CC(=C)[C@@H]1CC[C@]([C@@H](C1)C(=C)C)(C)C=C CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C 0 SMIT04743 MOL002524 itcm_i_14629 14630 perillyl acetate 15111-96-3 61780 CC(=C)C1CCC(=CC1)COC(=O)C CC(=C)C1CCC(=CC1)COC(=O)C 0 SMIT13112 MOL012349 itcm_i_14630 14631 triptonide 38647-11-9 65411 CHEMBL205190 CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C 0 SMIT05314 TCMID_I_21997 MOL003192|MOL003244 itcm_i_14631 14633 bisdehydroneostemonine 145701-16-2 101675312 C[C@H]\1[C@H]2[C@@H](CCCN3C2=CC=C3)O/C1=C/4\C(=C(C(=O)O4)C)OC CC1C2C(CCCN3C2=CC=C3)OC1=C4C(=C(C(=O)O4)C)OC 1 SMIT10515 MOL009376 itcm_i_14633 14634 ligustylide SMIT18707 TCMID_I_24846 itcm_i_14634 14635 qinghaosu iv 82003-85-8 3036188 C[C@@H]1[C@H]2CC[C@H]([C@H]3C2[C@H]([C@H]4[C@](O4)([C@@H](C3)O)C)OC1=O)O CC1C2CCC(C3C2C(C4C(O4)(C(C3)O)C)OC1=O)O 0 SMIT08868 TCMID_I_18274 MOL007430 itcm_i_14635 14636 8-nonenoic acid 31642-67-8 35860 C=CCCCCCCC(=O)O C=CCCCCCCC(=O)O 0 SMIT06508 TCMID_I_31718 MOL004619 itcm_i_14636 14637 polyporusterone,c 141360-90-9 101620739 C[C@H](C1C(O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)C CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O 0 SMIT03330 TCMID_I_30264 MOL000811 itcm_i_14637 14638 beta-sitosterol 83-46-5 222284 CHEMBL221542 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT02553 TCMID_I_23514 MOL008583 itcm_i_14638 14639 (6s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethylhexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 36450-02-9 71307329 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4=CC(=O)CC[C@]34C)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C 0 SMIT08001 MOL006362 itcm_i_14639 14640 officinalisin OC1([H])[C@](O)([H])C(C2O)(CO)C2(OCCCC)OC1 0 SMIT00755 cf_306 TCMID_I_16004 MOL009270|MOL009561 itcm_i_14640 14641 3-methyl-4-methylene-2-hexanone 20690-71-5 536968 CCC(=C)C(C)C(=O)C CCC(=C)C(C)C(=O)C 0 SMIT05528 MOL003465 itcm_i_14641 14642 gamma-terpinyl acetate 10235-63-9 82480 CC(=C1CCC(CC1)(C)OC(=O)C)C CC(=C1CCC(CC1)(C)OC(=O)C)C 0 SMIT08966 MOL007556 itcm_i_14642 14643 cucurbitacin d 3877-86-9 5281318 CHEMBL493646 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C 0 SMIT04680 TCMID_I_4318 MOL002447 itcm_i_14643 14644 korseveramine 36506-67-9 101316984 C[C@@H]1CC[C@H]2C([C@H]3CC[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C CC1CCC2C(C3CCC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)C 0 SMIT16191 TCMID_I_12271 itcm_i_14644 14645 saponin 8047-15-2 198016 C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C 0 SMIT11242 TCMID_I_23110 MOL010173 itcm_i_14645 14646 gypenoside lxx C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CC/C=C(/CO)\C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT11001 TCMID_I_9171 MOL009921 itcm_i_14646 14647 14-deoxy-15-isopropylidene-11,12-didehydro-andrographolide 637300 CHEMBL205812 CC(=C1C=C(C(=O)O1)/C=C/[C@@H]2C(=C)CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)O)C)C 0 SMIT14999 TCMID_I_5182 itcm_i_14647 14648 gomisin b 6438572 CHEMBL490308 C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC 2 SMIT07131 TCMID_I_8906 MOL005357|MOL008969 itcm_i_14648 14649 campesta-7,22e-dien-3beta-ol 206672 5283669 C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 SMIT12072 MOL011137 itcm_i_14649 14650 (2r,3r,4r)-4-[(2r,3r)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol 18206-61-6 108065 COC1=C(C=C(C=C1O)C2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O 4 SMIT02698 MOL000005 itcm_i_14650 14651 salaspermic acid 71247-78-4 44593364 C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C CC1C23CCC4C(C2CCC1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C 0 SMIT01017 TCMID_I_19167 MOL003278 itcm_i_14651 14652 kaempferol-3-o-rutinoside-7-o-galactoside O=CC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@@H](COc4c(c1ccc(O)cc1)oc3cc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c3c4=O)[C@H](O)[C@@H](O)[C@H]5O 3 SMIT04951 MOL002763 itcm_i_14652 14653 1-methyl-1h-indene 767-59-9 13024 CC1C=CC2=CC=CC=C12 CC1C=CC2=CC=CC=C12 1 SMIT13822 MOL013130 itcm_i_14653 14654 1,1-dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane 5316892 CC(=C)/C=C/C1CC1(C)C 0 cf_630 itcm_i_14654 14655 senkyunolide g 94530-85-5 10013283 CCCCC1(C2=C(C=CCC2)C(=O)O1)O CCCCC1(C2=C(C=CCC2)C(=O)O1)O 0 SMIT04501 TCMID_I_19722 MOL002209 itcm_i_14655 14656 tenuifoliose d COc8cc(/C=C/C(=O)O[C@@H]5[C@@H](COC(C)=O)O[C@H](O[C@]2(COC(=O)/C=C/c1ccc(O)cc1)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c3ccccc3)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)ccc8O 3 cf_6036 TCMID_I_20927 itcm_i_14656 14657 6-[(α-apiofuranosyl-(1->6)-o-β-d-glucopyranosyl)oxyrubrofusarin] COc5cc(O[C@@H]2O[C@H](CO[C@H]1OC[C@](O)(CO)[C@H]1C)[C@@H](O)[C@H](O)[C@H]2O)c4c(O)c3c(=O)cc(C)oc3cc4c5 3 cf_3547 itcm_i_14657 14658 typhaneoside TCMID_I_22138 itcm_i_14658 14659 taxifolin-3-o-Β-d-glucoside 14187089 CHEMBL2332678 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 SMIT13510 MOL012779 itcm_i_14659 14660 zedoarondiol 98644-24-7 24834047 CHEMBL2332880 CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](CC1=O)(C)O)C CC(=C1CC2C(CCC2(C)O)C(CC1=O)(C)O)C 0 SMIT00433 TCMID_I_22967 MOL000959 itcm_i_14660 14661 decumbeside a 111394-29-7 CC15OC1CC4(O)/C=C\OC(OC2OC(CO)C(O)C(O)C2OC(=O)/C=C/c3ccc(O)cc3)C45 1 SMIT09138 MOL007761 itcm_i_14661 14662 sodium chloride TCMID_I_23879 itcm_i_14662 14663 piperlonguminine 1479576 5320621 CHEMBL253973 CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 1 SMIT03953 TCMID_I_17447 MOL001559 itcm_i_14663 14664 4-methoxysalicyaldehyde 673-22-3 69600 CHEMBL350966 COC1=CC(=C(C=C1)C=O)O COC1=CC(=C(C=C1)C=O)O 1 SMIT07375 MOL005649 itcm_i_14664 14665 cnidimol c 144050-02-2 70697378 CHEMBL2087914 C1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)O C1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)O 2 SMIT05647 TCMID_I_26687 MOL003601 itcm_i_14665 14666 3Β-hydroxy-16Α-acetoxy-lanosta-7,9(11),24-trien-21-oicacid 71459520 CHEMBL2205004 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C 0 SMIT15799 TCMID_I_9757 itcm_i_14666 14667 fluoren 86-73-7 6853 CHEMBL16236 C1C2=CC=CC=C2C3=CC=CC=C31 C1C2=CC=CC=C2C3=CC=CC=C31 2 SMIT07263 MOL005516 itcm_i_14667 14668 [(1s)-2-[(1s,2r,4s,4ar,5r,8ar)-4-acetoxy-4a-(acetoxymethyl)-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-oxo-2h-furan-3-yl)ethyl] (2s)-2-methylbutanoate 122587-84-2 14356990 CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 CCC(C)C(=O)OC(CC1(C(CC(C2(C1CCCC23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 0 SMIT09139 MOL007762 itcm_i_14668 14669 30-norhederagenin-3-o-Β-d-xylosyl(1?)-Α-l-arabinopyranoside SMIT16911 TCMID_I_15746 itcm_i_14669 14670 ginsenoside rh6_qt CC(C)(/C=C/CC(C)(O)[C@H]1CCC4(C)C1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C)OO 0 SMIT13392 MOL012653 itcm_i_14670 14671 sophoramine 6882-66-2 169014 CHEMBL3590540 C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4 C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4 1 SMIT05712 TCMID_I_20078 MOL003676 itcm_i_14671 14672 moracin d 69120-07-6 641378 CHEMBL463241 CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C 3 SMIT05868 TCMID_I_14948 MOL003858 itcm_i_14672 14673 1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 54676-48-1 C=C1C[C@]25C[C@H]1[C@@H](O)C[C@H]2[C@@]34C/C=C\[C@@](C)(C(=O)O3)[C@H]4C5C(=O)O 0 SMIT06808 MOL004981 itcm_i_14673 14674 secoisolariciresinol 29388-59-8 65373 CHEMBL368347 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O 2 SMIT04275 TCMID_I_28882 MOL001938 itcm_i_14674 14675 17?-ethoxyphaeophorbidea C=Cc1c(C)c2cc6nc(c5c4[nH]c(cc3nc(cc1[nH]2)c(C)c3CC)c(C)c4C(=O)[C@@H]5C(=O)[OC])C(CCC(=O)OCC)C6C cf_6890 itcm_i_14675 14676 cucurbitacin i 117793 5281321 CHEMBL387737 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C 0 SMIT04988 TCMID_I_4322 MOL002806 itcm_i_14676 14677 (e, e)-2,4-heptadienal 881395 5283321 CHEMBL2269080 CC/C=C/C=C/C=O CCC=CC=CC=O 0 SMIT15725 TCMID_I_9391 itcm_i_14677 14678 zinc04081604 57-83-0 5994 CHEMBL103 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT04539 MOL002261 itcm_i_14678 14679 methyl protocatechuate 2150-43-8 287064 CHEMBL486027 COC(=O)C1=CC(=C(C=C1)O)O COC(=O)C1=CC(=C(C=C1)O)O 1 SMIT05562 MOL003503 itcm_i_14679 14680 p-hydroxyphenyl crotonicacid 18544346 C/C=C(/C1=CC=C(C=C1)O)\C(=O)O 1 SMIT15898 TCMID_I_10614 itcm_i_14680 14681 methyl ganoderate d 97210-12-3 [H][C@]1([C@H](C)CC(=O)C[C@@H](C)C(=O)OC)CC(=O)[C@@]2(C)/C4=C(C(=O)C[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])C[C@@H]4O 0 SMIT12220 TCMID_I_27686 MOL011297 itcm_i_14681 14682 amarolide 29913-86-8 460539 CHEMBL345221 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O CC1CC(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(=O)O3)C)O)C)C)O 0 SMIT07953 TCMID_I_1018 MOL006310 itcm_i_14682 14683 angeloylajadin [C@@H]12C(=C([C@@H]([C@@H]3[C@H]1OC(=O)C3=C)OC(=O)/C(=C\C)/C)C)C[C@@H]1[C@]2(O1)C SMIT00286 TCMID_I_23715 MOL008916 itcm_i_14683 14684 2,2'-di-(2-phenylethyl)-8,6'-dihydroxy-5,5'-bi-chromone (ah11) 5316930 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3C4=C5C(=O)C=C(OC5=C(C=C4)O)CCC6=CC=CC=C6)O 6 SMIT15194 TCMID_I_6485 itcm_i_14684 14685 2-[(z)-heptadec-i1-enyl]-6-hydroxybenzoic acid 44133540 CCCCC/C=C\CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT03230 TCMID_I_27007 MOL000685 itcm_i_14685 14686 seco-coccinic acid e CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11598 MOL010570 itcm_i_14686 14687 ganoderan b 114020-55-2 [H][C@]3([C@H](C)CC/C=C(C)/C=O)CC[C@@]4(C)C2[C@H](O)C[C@@]1([H])C(C)(C)C(=O)CC[C@]1(C)C2CC[C@]34C 0 SMIT12103 MOL011172 itcm_i_14687 14688 fagaridine 66804-20-4 177893 CHEMBL305942 C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5 4 SMIT06903 MOL005095 itcm_i_14688 14689 delta-d 67-97-0 5280795 CHEMBL1042 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C 0 SMIT11835 MOL010861 itcm_i_14689 14690 4,4'-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol) 24404-50-0 637584 CHEMBL487611 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT12257 MOL011338 itcm_i_14690 14691 sinostemonine SMIT02286 TCMID_I_24775 itcm_i_14691 14692 hexatriacontane 630-06-8 12412 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT03379 TCMID_I_32593 MOL000870 itcm_i_14692 14693 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene 1137-87-7 440357 CHEMBL2252907 C1=CSC(=C1)C2=CC=C(S2)C#CCCO C1=CSC(=C1)C2=CC=C(S2)C#CCCO 2 SMIT13557 MOL012829 itcm_i_14693 14694 yemuoside ym11 C=C8C[C@@H](C(=O)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]7CC[C@]6(C)/C(=C\C[C@@H]5[C@@]4(C)CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]4CC[C@]56C)[C@@H]7C8 0 cf_5822 TCMID_I_22874 itcm_i_14694 14695 labiatenicacid 5281792 CHEMBL324842 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 2 SMIT16232 TCMID_I_12415 itcm_i_14695 14696 (-)-caryophyllene oxide 1139-30-6 1742210 CHEMBL508894 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 CC1(CC2C1CCC3(C(O3)CCC2=C)C)C 0 SMIT04327 TCMID_I_37072 MOL002003 itcm_i_14696 14697 2,6,6-trimethylcyclohexa-2,4-dienone 13487-30-4 83528 CC1=CC=CC(C1=O)(C)C CC1=CC=CC(C1=O)(C)C 0 SMIT07436 MOL005713 itcm_i_14697 14698 6,6-dimethyl-2-methylene-7-(3-oxobutylidene)oxepan-3-ylmethyl acetic acid ester [H][C@]1([C@@H](C)OC(C)=O)C(=O)[C@@H](OC(=O)C(C)CC)[C@@]2(C)C(=C)[C@H](OC(=O)/C=C(C)/CC)C[C@@H](C(C)C)[C@]12C 0 SMIT11111 MOL010036 itcm_i_14698 14699 6-acetyl gingerol SMIT14140 TCMID_I_399 itcm_i_14699 14700 myrtoidine 100978882 CC(=O)N1[C@H]2[C@@H]3COC4=C([C@@H]3C[C@@H]5C2(CCN5C)C6=C1C=C(C=C6)OC)C(=O)OC4 CC(=O)N1C2C3COC4=C(C3CC5C2(CCN5C)C6=C1C=C(C=C6)OC)C(=O)OC4 1 cf_4071 TCMID_I_15218 itcm_i_14700 14701 synephrine 1994/7/5 7172 CHEMBL33720 CNCC(C1=CC=C(C=C1)O)O CNCC(C1=CC=C(C=C1)O)O 1 SMIT02678 TCMID_I_24662 itcm_i_14701 14702 3-o-Β-d-glucuronopyranoside-6-o-butyl ester CCCCOC(=O)[C@H]6OC(O[C@H]5CCC4(C)C3C/C=C\2C1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CC[C@@H]4C5(C)C)C(O)C(O)C6O 0 SMIT13217 MOL012468 itcm_i_14702 14703 (2s,4as,8ar)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2h-chromene 11116929 C[C@H]1CC[C@@H]2[C@](O1)(C=CCC2(C)C)C 0 SMIT13904 MOL013221 itcm_i_14703 14704 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8, 21635823 CHEMBL501236 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT08137 MOL006533 itcm_i_14704 14705 (5s)-5-hexyloxolan-2-one 107797-27-3 7057904 CCCCCC[C@H]1CCC(=O)O1 CCCCCCC1CCC(=O)O1 0 SMIT06586 MOL004725 itcm_i_14705 14706 lnk 109-66-0 8003 CHEMBL16102 CCCCC CCCCC 0 SMIT09967 MOL008732 itcm_i_14706 14707 phlegmariuine-n 126552-19-0 195484 CC1=CC2=C(C=CC=N2)C(=C1O)C CC1=CC2=C(C=CC=N2)C(=C1O)C 2 SMIT12331 TCMID_I_31795 MOL011429 itcm_i_14707 14708 cimigenol-3-o-beta-d-galactopyranoside CC7C[C@H]1OC8(OC1[C@](C)(C)O)C(O)C6(C)[C@H]4CCC3CC(C)(C)C(O[C@@H]2OC(CO)C(O)C(O)C2O)CCC35CC45CCC6(C)CC78 0 SMIT12873 TCMID_I_27817 MOL012061 itcm_i_14708 14709 dehydrocorybulbine 5316439 CHEMBL3343658 CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC 3 SMIT06165 TCMID_I_4887 MOL004203 itcm_i_14709 14710 panaxytriol 87005-03-6 93484 CCCCCCCC(C(CC#CC#CC(C=C)O)O)O CCCCCCCC(C(CC#CC#CC(C=C)O)O)O 0 SMIT07150 TCMID_I_16587 MOL005378 itcm_i_14710 14711 daphnetol 486-35-1 5280569 CHEMBL244948 C1=CC(=C(C2=C1C=CC(=O)O2)O)O C1=CC(=C(C2=C1C=CC(=O)O2)O)O 2 SMIT06920 MOL005118 itcm_i_14711 14712 isoparvifuran 78134-83-5 617473 CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3 CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3 3 SMIT09610 TCMID_I_30316 MOL008302 itcm_i_14712 14713 3-methyl-cyclooctene 13152-05-1 5352586 CC/1CCCCC/C=C1 CC1CCCCCC=C1 0 SMIT07345 MOL005616 itcm_i_14713 14714 16-hydroperoxymansumbin-13(17)- en-3-one C=C4CC[C@@]1(C)[C@H](CC[C@]3(C)[C@@H]1CC[C@H]2/C=C(OO)\C[C@]23C)C4(C)C 0 SMIT03527 MOL001048 itcm_i_14714 14715 galloylpaeoniflorine_qt 2 C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT08540 MOL007024 itcm_i_14715 14716 phytenal 13754-69-3 9900764 C[C@@H](CCC[C@@H](C)CCC/C(=C/C=O)/C)CCCC(C)C CC(C)CCCC(C)CCCC(C)CCCC(=CC=O)C 0 SMIT13006 MOL012217 itcm_i_14716 14717 euasarone 5353-15-1 636750 COC1=CC(=C(C=C1CC=C)OC)OC COC1=CC(=C(C=C1CC=C)OC)OC 1 SMIT01915 TCMID_I_23855 itcm_i_14717 14718 (3r,4ar,8ar)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexahydro-1h-naphthalene 473-13-2 10856614 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CCCC2(C1CC(CC2)C(=C)C)C 0 SMIT06582 MOL004717 itcm_i_14718 14719 decanoylacetaldehyde 14443308 CHEMBL2263517 CCCCCCCCCCCC(=O)CC=O CCCCCCCCCCCC(=O)CC=O 0 SMIT14927 TCMID_I_4836 itcm_i_14719 14720 stachyose 470-55-3 439531 CHEMBL1625803 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O 0 SMIT03270 TCMID_I_20239 MOL000732 itcm_i_14720 14721 1-(1-methyl thiopropyl)-1-propenyl disulfide 5319790 CCC(SC)SSC=CC CCC(SC)SSC=CC 0 cf_21 TCMID_I_14755 MOL013035 itcm_i_14721 14722 3-o-[Α-l-rhamnopyranosyl-(1?)-(n-butyl-Β-d-glucopyranosiduronate}-28-o-Β-d-glucopyranosyl oleanolic acid CCCCOC(=O)[C@H]8OC(O[C@H]6CCC5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)[C@H]2O)CCC3(C)C4(C)CCC5C6(C)C)C(O)C(O[C@@H]7OC(O)C(O)C(O)C7O)[C@@H]8O 0 SMIT13052 MOL012279 itcm_i_14722 14723 14-pentadecenoic acid 17351-34-7 543854 C=CCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCC(=O)O 0 SMIT08930 MOL007515 itcm_i_14723 14724 9-oxononanoic acid 2553-17-5 75704 C(CCCC=O)CCCC(=O)O C(CCCC=O)CCCC(=O)O 0 SMIT03821 MOL001385 itcm_i_14724 14725 sarsasapogenin 3-o-4-rhamnosyl-sophoroside SMIT18832 TCMID_I_25329 itcm_i_14725 14726 d-galacturonicacid 14982-50-4 84740 C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O C(=O)C(C(C(C(C(=O)O)O)O)O)O 0 SMIT15435 TCMID_I_8077 itcm_i_14726 14727 afzelechin 2545-00-8 442154 CHEMBL3437595 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O 2 SMIT09715 TCMID_I_677 MOL008422 itcm_i_14727 14728 tetraprenol 24034-73-9 5281365 CHEMBL478589 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C 0 SMIT07427 MOL005703 itcm_i_14728 14729 methyl 2-pentanoylbenzoate 64624-87-9 11085323 CCCCC(=O)C1=CC=CC=C1C(=O)OC CCCCC(=O)C1=CC=CC=C1C(=O)OC 1 SMIT04462 MOL002165 itcm_i_14729 14730 iristectorigenin a 39012-01-6 5491637 COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O 3 SMIT05783 MOL003759 itcm_i_14730 14731 kadsulignan g 142674-82-6 138113021 CC=C(C)C(=O)OC1C([C@](C(C2=CC(=O)C(=C([C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C(=CC)C)(C)O)C CC=C(C)C(=O)OC1C(C(C(C2=CC(=O)C(=C(C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C(=CC)C)(C)O)C 1 SMIT10393 TCMID_I_11999 MOL009233 itcm_i_14731 14732 2-acetyl-6-methoxynaphthalene 3900-45-6 77506 CC(=O)C1=CC2=C(C=C1)C=C(C=C2)OC CC(=O)C1=CC2=C(C=C1)C=C(C=C2)OC 2 SMIT04206 MOL001853 itcm_i_14732 14733 quercetin-3-o-glucoside,quercetin-3-o-glucoside O=c3c(O[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34 3 cf_6379 itcm_i_14733 14734 bis(2-ethylhexyl) adipate 103-23-1 7641 CHEMBL1414950 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC 0 SMIT04347 MOL002030 itcm_i_14734 14735 himachalene 1461-03-6 11586487 CC1=C[C@H]2C(=C(CCCC2(C)C)C)CC1 CC1=CC2C(=C(CCCC2(C)C)C)CC1 0 SMIT04701 TCMID_I_32690 MOL002475 itcm_i_14735 14736 cyclohexylisocyanate 3173-53-3 18502 CHEMBL26886 C1CCC(CC1)N=C=O C1CCC(CC1)N=C=O 0 SMIT06545 MOL004662 itcm_i_14736 14737 alisol b 23-acetate itcm_i_14737 14738 notoginsenoside m 85316219 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT16945 cf_4835 TCMID_I_15822 itcm_i_14738 14739 catalposide 6736-85-2 93039 CHEMBL2332354 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT08249 TCMID_I_3307 MOL006676 itcm_i_14739 14740 trehalose (Β:Β) 10783457 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O 0 SMIT17968 TCMID_I_21490 itcm_i_14740 14741 2,6-dihydroxypurine itcm_i_14741 14742 zinc04081584 58-18-4 6010 CHEMBL1395 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C 0 SMIT04700 MOL002473 itcm_i_14742 14743 2-n-tricosyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 SMIT08177 MOL006580 itcm_i_14743 14744 1-trichosanoyl-2,3-dilinoleoyl-glycerin C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT08648 MOL007163 itcm_i_14744 14745 rhynchophylline a CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09754 MOL008467 itcm_i_14745 14746 (e)-5-decenol 56578-18-8 5283292 CHEMBL1902454 CCCC/C=C/CCCCO CCCCC=CCCCCO 0 SMIT11637 MOL010618 itcm_i_14746 14747 tectoruside_qt CO/C1=C/C(C(C)=O)/C=C\C1O 0 SMIT13653 MOL012936 itcm_i_14747 14748 3'(Γ,Γ-dimethylallyl)-kievitone 480785 CHEMBL1711925 CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C 2 SMIT00880 TCMID_I_6306 MOL004965 itcm_i_14748 14749 sinensetin 2306-27-6 145659 CHEMBL226507 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 3 SMIT04159 TCMID_I_19913 MOL001803 itcm_i_14749 14750 (3s,8s,9s,10r,13r,14s,17r)-17-[(1s,4r)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT12549 MOL011678 itcm_i_14750 14751 triptotriterpenicacid a' 91895431 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H](C[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O 0 SMIT18084 TCMID_I_22007 itcm_i_14751 14752 picraquassioside c_qt 169312-06-5 COc2cc([C@@H](O)C(CO)Oc1c(OC)cc(/C=C/CO)cc1OC)cc(OC)c2O 2 SMIT14006 MOL013346 itcm_i_14752 14753 guggulsterone 39025-23-5 6450278 CHEMBL410683 C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 SMIT03635 MOL001175 itcm_i_14753 14754 (1s,2s,5r,7r)-8-azabicyclo[3.2.1]octane-2,7-diol 107633-95-4 129917 C1CC(C2C(CC1N2)O)O C1CC(C2C(CC1N2)O)O 0 SMIT02862 MOL000215 itcm_i_14754 14755 procaine hydrochloride 51-05-8 5795 itcm_i_14755 14756 grandoside 10341593 CC(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT07712 MOL006031 itcm_i_14756 14758 madecassol itcm_i_14758 14759 cucurbitoside a, 4330(+)-1-hydroxypinoresinol-4'-o-Β-d-glucopyranoside, 10654(+)-1-hydroxypinoresinol-4''-o-Β-d-glucopyranoside 21591950 CHEMBL479730 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT15903 TCMID_I_10654 itcm_i_14759 14760 Β-sitosterol-Β-d-glucopyranoside C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09837 MOL008569 itcm_i_14760 14761 licorice glycoside a 101938903 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC=C(C=C4)/C=C/C(=O)C5=C(C=C(C=C5)O)O)CO)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC=C(C=C4)C=CC(=O)C5=C(C=C(C=C5)O)O)CO)O)O)O)O 3 SMIT06838 MOL005014 itcm_i_14761 14762 (6s)-2-isopropylidene-6-methyl-5-(3-oxobutyl)cyclohept-4-en-1-one C=C(/C=C(C)/C)C[C@@H](C)C1/C=C\C(C)(C)CC1 0 SMIT06200 MOL004246 itcm_i_14762 14763 2-dimethylaminopentanoic acid C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10940 MOL009858 itcm_i_14763 14766 (+)-l-alliin 556-27-4 9576089 CHEMBL2048655 C=CC[S@](=O)C[C@@H](C(=O)O)N C=CCS(=O)CC(C(=O)O)N 0 SMIT09004 MOL007601 itcm_i_14766 14767 burcellin a C=CCC1(OC)/C=C/3\C(=C/C1=O)O[C@H](c2cc(OC)c(OC)c(OC)c2)C3C 1 SMIT12917 MOL012117 itcm_i_14767 14768 aspafilioside a 72947-73-0 44445743 CHEMBL400899 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1 0 SMIT05900 TCMID_I_1860 MOL003898 itcm_i_14768 14769 [(2s,3r,4r,5r,6s)-2-[(1s)-1-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethyl]-1-methyl-prop-2-enoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate 16726037 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@](C)(CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C)OC(=O)C)O)O 0 SMIT11515 MOL010465 itcm_i_14769 14770 spongioside a 52931347 CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)O[C@H]8[C@H](C([C@H](C(O8)C)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)C)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O 0 cf_4220 TCMID_I_20212 itcm_i_14770 14771 gompyrenin iii SMIT18921 TCMID_I_25640 itcm_i_14771 14772 dianthin c 11239323 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(C)C 2 SMIT15018 TCMID_I_5366 itcm_i_14772 14774 2'-deoxyadenosine itcm_i_14774 14775 curcolone 5316208 CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C 1 SMIT06198 TCMID_I_4379 MOL004243 itcm_i_14775 14776 8-epiloganin_qt 49775368 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O 0 SMIT05208 MOL003074 itcm_i_14776 14777 gynosaponin tn-1_qt 77658-94-7 [H][C@@]4(CC)CC[C@]2(C)[C@]([H])(C[C@@H]([OH2+])[C@]3([H])[C@@]([H])(C(C)(CC/C=C(C)\C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]23C)[C@@]4(C)C[C@@H](O)[C@H](O)CC 0 SMIT10962 MOL009882 itcm_i_14777 14778 mahuannin h CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT10349 MOL009185 itcm_i_14778 14779 achyranthoside Ⅱ_qt CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC[C@@H](OC1OC(CO)[C@@H](OC(COCC(=O)O)C(O)C(=O)O)C(O)C1O)C(C)(C)C2CCC34C)C5C6 0 SMIT13226 MOL012477 itcm_i_14779 14781 beta-phorone 471-01-2 10108 CC1=CC(CC(=O)C1)(C)C CC1=CC(CC(=O)C1)(C)C 0 SMIT03846 MOL001416 itcm_i_14781 14782 cusparine 529-92-0 442893 CHEMBL456954 COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4 COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4 3 SMIT07169 TCMID_I_4420 MOL005405 itcm_i_14782 14783 santalene (minor) 6431197 CC(=CCC[C@@]1([C@@H]2CC[C@@H](C2)C1=C)C)C CC(=CCCC1(C2CCC(C2)C1=C)C)C 0 SMIT03658 MOL001206 itcm_i_14783 14784 desmanthin-1 56939-52-7 5316590 CHEMBL2152656 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 SMIT13892 MOL013206 itcm_i_14784 14785 stigmastenol 129636603 C[C@H](CC[C@@H](C=CO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C CC(C)C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C=CO 0 SMIT07748 MOL006069 itcm_i_14785 14786 Α-tocopheryl quinone 7559/4/8 24205 CHEMBL1254448 CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C 0 SMIT11836 MOL010862 itcm_i_14786 14788 clematichinenoside ar7 C[C@@H]%13O[C@@H](O[C@@H]%12[C@H](O)[C@@H](O)[C@H](OC[C@H]%11O[C@H](OC(=O)[C@]1%10CCC(C)(C)C[C@H]1/C9=C/CC8[C@]7(C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O[C@H]6O[C@H](C)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O[C@H]4O[C@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]5O)[C@H]6O)C(C)(C)[C@H]7CC[C@]8(C)[C@@]9(C)CC%10)[C@H](O)[C@@H](O)[C@@H]%11O)O[C@H]%12CO)[C@@H](O)[C@@H](O)[C@@H]%13O 0 SMIT03286 TCMID_I_30494 MOL000756 itcm_i_14788 14790 isoastilbin b 6398546 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O 2 SMIT15980 TCMID_I_11238 itcm_i_14790 14791 triptofordin d1 5322128 CC(=O)OCC12[C@H](CC[C@](C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C/C5=CC=CC=C5 2 SMIT05347 cf_7078 TCMID_I_21986 MOL003235 itcm_i_14791 14792 cyclo ala-ala SMIT19024 TCMID_I_26074 itcm_i_14792 14793 dammarane 545-22-2 9548714 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C CC(C)CCCC(C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C 0 SMIT07164 TCMID_I_27989 MOL005397 itcm_i_14793 14794 ar-tumerone 38142-58-4 558221 CHEMBL506948 CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 SMIT03439 TCMID_I_35857 MOL000950 itcm_i_14794 14795 timosaponin a iii_qt C=C(C)[C@@H]4CC[C@]5(C)CC[C@]3(C)[C@@H](CC[C@@H]2[C@@]1(C)CC[C@@](C)(OC(C)=O)C(C)(C)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT06424 MOL004510 itcm_i_14795 14796 kushenol d 5318893 CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)OC)O)C(=C)C)C CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)OC)O)C(=C)C)C 2 SMIT08202 cf_3599 TCMID_I_12353 MOL006616 itcm_i_14796 14797 n-valerophenone-o-carboxylicacid 5315165 CCCCC(=O)C1=CC=CC=C1C(=O)O 1 SMIT18149 TCMID_I_22306 itcm_i_14797 14798 isopalmitic acid 32844-67-0 36247 CC(C)CCCCCCCCCCCCC(=O)O CC(C)CCCCCCCCCCCCC(=O)O 0 SMIT13708 MOL013001 itcm_i_14798 14799 9alpha-hydroxy-7,11-dehydromatrine O=C1CCC/C2=C/3C[C@H](O)C[N@@]4CCC[C@@H](CN12)C34 0 SMIT08179 TCMID_I_28064 MOL006584 itcm_i_14799 14800 linalool oxide, trans-pyranoid 41720-62-1 6427788 C[C@]1(CC[C@H](C(O1)(C)C)O)C=C CC1(C(CCC(O1)(C)C=C)O)C 0 SMIT13934 MOL013256 itcm_i_14800 14801 columbamine TCMID_I_3934 MOL006389 itcm_i_14801 14802 3-o-(2e,4z-decadienoyl)-20-deoxyingenol 101254244 CHEMBL3815033 CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C 0 SMIT14918 TCMID_I_4823 itcm_i_14802 14803 kaempferol-3-β-d-glucopyranosyl-7-o-[(2-o-trans-sinnapoyl)-β-d-glucopyranosyl (1->6)]-β-d-glucopyranoside COc7cc(/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](C)[C@@H](CO)O[C@H]1OC[C@H]6O[C@@H](Oc5cc(O)c4c(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c3ccc(O)cc3)oc4c5)[C@H](O)[C@@H](O)[C@@H]6O)cc(OC)c7O 4 cf_5221 itcm_i_14803 14804 3,6-dimethyl-undecane CCCCC[C@@H](C)CC[C@@H](C)CC 0 cf_4753 TCMID_I_6421 itcm_i_14804 14805 (+)-medioresinol di-o-beta-d-glucopyranoside COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT10203 TCMID_I_25539 MOL009008 itcm_i_14805 14806 Β-santalicacid 101386282 CC(/C=C/C[C@@]1([C@H]2CC[C@@H](C2)C1=C)C)C(=O)O 0 SMIT17577 TCMID_I_19289 itcm_i_14806 14807 20-o-benzoyl-13-o-dodecanoateingenol SMIT14447 TCMID_I_2239 itcm_i_14807 14808 4,8-dimethyl-undecane 17301-33-6 28454 CCCC(C)CCCC(C)CCC CCCC(C)CCCC(C)CCC 0 SMIT10904 MOL009821 itcm_i_14808 14809 22-dine-3-one 9883806 CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C(=O)OC)F 1 SMIT18732 TCMID_I_24933 itcm_i_14809 14810 [(1r,3r,4r,4as,5'e,8as)-3,4a,8,8-tetramethyl-5'-(2-oxoethylidene)spiro[decalin-4,2'-tetrahydrofuran]-1-yl] acetate C1CC([C@H]2[C@](C1)([C@]1([C@@H](C[C@H]2OC(=O)C)C)CC/C(=C\C=O)/O1)C)(C)C SMIT12741 MOL011900 itcm_i_14810 14811 cryptopin 482-74-6 72616 CHEMBL1339015 CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC 2 SMIT03873 MOL001460 itcm_i_14811 14812 2α,3α,24-trihydroxyursa-12-en-28-oate COC(=O)C15CC[C@@H](C)[C@H](CO)[C@H]1/C4=C/C[C@@H]3[C@@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC5 0 cf_5530 TCMID_I_21748 itcm_i_14812 14813 yakuchinone b 81840-57-5 6440365 COC1=C(C=CC(=C1)/C=C/C(=O)CCCCC2=CC=CC=C2)O COC1=C(C=CC(=C1)C=CC(=O)CCCCC2=CC=CC=C2)O 2 SMIT10501 TCMID_I_22861 MOL009358 itcm_i_14813 14814 ferrum TCMID_I_32891 itcm_i_14814 14815 daturametelamdie a 60714421 CN(CCCC(=O)OC)C(=O)/C=C/C1=CC=C(C=C1)O 1 SMIT12377 MOL011492 itcm_i_14815 14816 lactone 3902-71-4 5585 CHEMBL1475 CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C 3 SMIT12020 MOL011067 itcm_i_14816 14817 polyporusterone,g 141360-94-3 44449940 CHEMBL409505 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CC(=C)C(C)C)O 0 SMIT03331 TCMID_I_29725 MOL000812 itcm_i_14817 14818 octalupine 6809-89-8 201777 C1C[C@H]2[C@@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O.Cl C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O.Cl 0 SMIT06516 TCMID_I_15962 MOL004628 itcm_i_14818 14819 d-sigma-cadinene SMIT02033 TCMID_I_24168 itcm_i_14819 14821 genistein 7-o-β-d-glucopyranoside-4'-o-[(α-l-rhamnopyranosyl)-(1->2)-β-d-glucopyranoside] C[C@@H]6O[C@@H](O[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc5ccc(c4coc3cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c3c4=O)cc5)[C@@H](O)[C@@H](O)[C@@H]6O 3 cf_3087 itcm_i_14821 14822 1-(1-oxo-2 e,4 e-dodedienyl)pyrrolidine 117137-69-6 10999431 CHEMBL3338739 CCCCCCC/C=C/C=C/C(=O)N1CCCC1 0 SMIT17033 TCMID_I_16314 itcm_i_14822 14823 isogingerenone-b 5318568 COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC 2 SMIT04697 TCMID_I_31352 MOL002470 itcm_i_14823 14824 12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide [H][C@@]23CC[C@@H](C)[C@]1(CC/C(=C\C(C)=O)O1)[C@@]2(C)CCCC3(C)C 0 SMIT12744 TCMID_I_27803 MOL011903 itcm_i_14824 14825 sedanolide 6415-59-4 5018391 CHEMBL2165230 CCCCC1C2CCCC=C2C(=O)O1 CCCCC1C2CCCC=C2C(=O)O1 0 SMIT09565 TCMID_I_33133 MOL008251 itcm_i_14825 14826 (2s)-2,3-dihydroxypropanoic acid 28305-26-2 6326776 CHEMBL4556656 C([C@@H](C(=O)O)O)O C(C(C(=O)O)O)O 0 SMIT10808 MOL009719 itcm_i_14826 14827 3,5-dicaffeoyl quinic acid itcm_i_14827 14828 lyoniresinol-2a-sulfate COc3cc2C[C@H](OC)[C@@H](COS(=O)(=O)[O-])[C@H](c1cc(OC)c(O)c(OC)c1)c2c(OC)c3O 2 cf_3034 itcm_i_14828 14829 2,6,10-trimethyl-hexadecane C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10726 MOL009626 itcm_i_14829 14830 isobutyl caproate 105-79-3 7775 CCCCCC(=O)OCC(C)C CCCCCC(=O)OCC(C)C 0 SMIT11315 MOL010255 itcm_i_14830 14831 isonardosinone 27062-01-7 14164971 C[C@@H]1CCC=C2[C@]1([C@@H]([C@H]3[C@@H](C2=O)O3)C(C)(C)O)C CC1CCC=C2C1(C(C3C(C2=O)O3)C(C)(C)O)C 0 SMIT16050 TCMID_I_11550 itcm_i_14831 14832 ioniceroside c C[C@@H]9O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2OC(=O)[C@]38CCC(C)(C)C[C@H]3/C7=C/C[C@@H]6[C@@]5(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@@H]5CC[C@@]6(C)[C@]7(C)CC8)[C@H](O)[C@H](O)[C@H]9O 0 SMIT15958 cf_3369 TCMID_I_11118 itcm_i_14832 14833 jatrorrhizine TCMID_I_11848 MOL006397 itcm_i_14833 14834 ethylisopropyl sulfide 5145-99-3 21228 CCSC(C)C CCSC(C)C 0 SMIT15331 TCMID_I_7453 itcm_i_14834 14835 jiofuran 124902-19-8 5318702 C1=C2[C@H]([C@@H]([C@@H](C2=CO1)O)O)CCO C1=C2C(C(C(C2=CO1)O)O)CCO 1 SMIT05734 TCMID_I_11869 MOL003704 itcm_i_14835 14836 karenzu dk2 120-46-7 8433 CHEMBL371523 C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2 2 SMIT06686 MOL004837 itcm_i_14836 14837 pervillinine 10915156 CC(=C)C1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=CC(=C(C=C45)O)OC CC(=C)C1CC2=CC3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)O)OC 2 cf_3218 TCMID_I_16991 itcm_i_14837 14838 octadecanyl caffeate 71374400 CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT16965 TCMID_I_15943 itcm_i_14838 14839 uniflex byo 142-77-8 5354342 CHEMBL3183174 CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC CCCCCCCCC=CCCCCCCCC(=O)OCCCC 0 SMIT11696 MOL010690 itcm_i_14839 14841 chuanxiongterpene 24203733 CHEMBL463917 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 1 SMIT14667 TCMID_I_3632 itcm_i_14841 14842 (6ar,11ar)-3,9,10-trimethoxy-6a,11a-dihydro-6h-benzofurano[3,2-c]chromen-4-ol 83013-82-5 COc1ccc2c(c1O)OCC3C2Oc4c3ccc(c4OC)OC 2 SMIT05136 MOL002990 itcm_i_14842 14843 sitosterol palmitate 2308-85-2 9852570 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C 0 SMIT10498 MOL009355 itcm_i_14843 14845 zizyphussaponin iii [H][C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)CO[C@@H](O[C@H]6CC[C@@]1(C)[C@@H](CC[C@]4(C)[C@@H]1CC[C@@H]3[C@H]2[C@@](C)(O)C[C@H](/C=C(C)\C)O[C@@]25C[C@]34CO5)C6(C)C)[C@@H]7O[C@@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]9C[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O 0 SMIT18291 cf_1810 TCMID_I_23002 itcm_i_14845 14846 7Β,18,20,26-tetrahydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(4'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside_qt COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11370 MOL010311 itcm_i_14846 14847 isoacoramone 3904-18-5 700861 CHEMBL1164266 CCC(=O)C1=CC(=C(C=C1OC)OC)OC CCC(=O)C1=CC(=C(C=C1OC)OC)OC 1 SMIT15970 TCMID_I_11191 itcm_i_14847 14848 cyclocurcumin 153127-42-5 69879809 CHEMBL4098368 COC1=C(C=CC(=C1)/C=C/C2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)C=CC2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O 2 SMIT06208 TCMID_I_30535 MOL004259 itcm_i_14848 14849 glycycoumarin 94805-82-0 5317756 CHEMBL1223642 CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C 3 SMIT06725 TCMID_I_8832 MOL004878 itcm_i_14849 14850 1-(3',5'-dihydroxyphenyl)-2-(4''-hydroxy-phenyl)-ethane-1,2-diol 11139908 C1=CC(=CC=C1C(C(C2=CC(=CC(=C2)O)O)O)O)O 2 SMIT15127 TCMID_I_6086 itcm_i_14850 14851 cynanoside,d_qt C=C1C([C@@](C)(O)O[C+](C)(C)(O)CC)CC[C@H]2C[C@@H](O)C(=O)C[C@@]12C 0 SMIT08427 MOL006887 itcm_i_14851 14852 23-trans-p-coumaryhormentic acid CC6CCC5(C(=O)O)CCC4(C)/C(=C\CC3C2(C)CC(O)C(O)C(C)(COC(=O)/C=C/c1ccc(O)cc1)C2CCC34C)C5C6(C)O 1 SMIT13300 MOL012556 itcm_i_14852 14853 prosapogenin cp10 C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@@]2(C)[C@@H](CC[C@]5(C)[C@@H]2C/C=C\4[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@]45C)[C@]6(C)CO)[C@H](O)[C@H](O[C@H]9OC[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]9C)[C@H]%10O 0 SMIT17338 cf_5309 TCMID_I_17935 itcm_i_14853 14854 .alpha.-myrcene 1686-30-2 519324 CC(=C)CCCC(=C)C=C CC(=C)CCCC(=C)C=C 0 SMIT13941 MOL013263 itcm_i_14854 14855 zinc02041097 107-88-0 7896 CHEMBL3186475 CC(CCO)O CC(CCO)O 0 SMIT09901 MOL008658 itcm_i_14855 14856 kaempferol-3-o-(2''-o-galloyl)-Β-d-glucoside 11028-71-0 155486958 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-] 2 SMIT16151 TCMID_I_12046 itcm_i_14856 14857 (1s,6r,7r)-4-isopropylidene-1-methyl-7-(3-oxobutyl)norcaran-3-one 100347-96-4 153845 CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C 0 SMIT03400 MOL000898 itcm_i_14857 14858 5,8-dimethyltocol 148-03-8 86052 CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O 1 SMIT04962 MOL002775 itcm_i_14858 14859 areapillin 83162-82-7 158311 COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O 3 SMIT06499 TCMID_I_1653 MOL004609 itcm_i_14859 14860 ecdysterone-3-o-beta-d-glucopyranoside C[C@@H]%10O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]9CC[C@]28CC27CC[C@]6(C)[C@@H]([C@@]5(C)CCC([C@]3(C)OC34O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O5)[C@H](O)C[C@@]6(C)[C@H]7C[C@@H](O)C8[C@@]9(C)C)[C@H](O)[C@H](O)[C@H]%10O 0 SMIT05856 TCMID_I_30934 MOL003843|MOL012514 itcm_i_14860 14861 Β-acoradiene 20055537 C[C@@H]1CC[C@H]([C@@]12CCC(=CC2)C)C(=C)C 0 SMIT14173 TCMID_I_556 itcm_i_14861 14862 n-butyl-Β-d-fructopyranoside 13059907 CCCCO[C@]1([C@H]([C@@H]([C@H](CO1)O)O)O)CO 0 SMIT10842 MOL009757 itcm_i_14862 14863 3Β-hydroxymansumbin-13(17)-en-16-one C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]4(C)[C@@H]2CC/C3=C/C(=O)C[C@]34C 0 SMIT03532 MOL001053 itcm_i_14863 14864 atratoglaucoside,a CO[C@@H]7C[C@H](O[C@H]6[C@H](C)O[C@H](O[C@H]5CC[C@@]4(C)/C(=C\CC3C(=O)OC1CO[C@]2(C)C[C+]1(=CO2)CC[C@@H]34)C5)[C@@H](O)[C@@H]6OC)O[C@H](C)[C@H]7O 0 SMIT08414 TCMID_I_29714 MOL006874 itcm_i_14864 14865 adonistal SMIT01849 TCMID_I_23664 itcm_i_14865 14866 heptene 592-76-7 11610 CCCCCC=C CCCCCC=C 0 SMIT07790 MOL006122 itcm_i_14866 14867 sophoraflavosideⅢ_qt 147540-80-5 CC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(CC(O)C8(C)CCC67C)C(O)=O)C4(C)CO)C(O)=O)C(O)C1O 0 SMIT08224 MOL006643 itcm_i_14867 14868 brevioflin carboxylic acid 18490-95-4 9838995 C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O 2 SMIT11863 MOL010893 itcm_i_14868 14869 decarine 54354-62-0 179640 CHEMBL458702 COC1=C(C=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C21)OCO5)O COC1=C(C=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C21)OCO5)O 4 SMIT06900 TCMID_I_40222 MOL005092 itcm_i_14869 14870 ajugol 52949-83-4 6325127 CHEMBL3810218 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 SMIT05722 TCMID_I_815 MOL003690 itcm_i_14870 14871 methyl butyric acid 3,14-dehydro-z-tussilagin ester C=C1[C@@H](OC(=O)/C=C(C)/CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12 0 cf_3720 itcm_i_14871 14872 4a,8-dimethyl-2-(1-methylethenylethyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene C=C(C)CCC2CCC1(C)CC/C=C(C)\[C@@H]1C2 0 SMIT13172 MOL012419 itcm_i_14872 14873 rugosal d CC(C)[C@@H]2CC[C@]1(C)C[C@@H]3O[C@@]1(O2)[C@@H](O)/C=C3/C=O 0 SMIT17508 cf_4190 TCMID_I_19033 itcm_i_14873 14874 berchemiasidea_qt 44576009 CHEMBL482610 C1CC(=O)C2=C([C@@H]1O)C=CC=C2O 1 SMIT09717 MOL008424 itcm_i_14874 14875 herbacetin-3-beta-d-(2-o-beta-d-glucopyra-nosidogluco-pyranoside)-8-beta-d-glucopyranoside SMIT19228 TCMID_I_31088 itcm_i_14875 14877 agrimol c 55785-59-6 442900 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O 3 SMIT07840 TCMID_I_754 MOL006183 itcm_i_14877 14878 kaplanin 44257622 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)C4C(C(C(C(O4)CO)O)O)O 3 cf_2934 TCMID_I_12153 itcm_i_14878 14879 isonuezhenide_qt 112693-22-8 O=C4c2c(O)c1OCOc1cc2OC(c3ccc(O)cc3)C4O 2 SMIT06950 MOL005150 itcm_i_14879 14880 neoeriocitrin 13241-32-2 114627 CHEMBL3609603 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O 2 SMIT10269 TCMID_I_15385 MOL009088 itcm_i_14880 14881 pyropheophorbide Α methyl ester C=Cc2c(C)c3/C=C/1\N=C([C@H](CCC(=O)OC)[C@H]1C)\C6C/C(=C\c4nc(=Cc2[nH]3)c(C)c4CC)/C5=C(C)\ONC56 1 SMIT04156 MOL001799 itcm_i_14881 14882 (e)-(4-methylbenzylidene)-(4-phenyltriazol-1-yl)amine 9602469 CC1=CC=C(C=C1)/C=N/N2C=C(N=N2)C3=CC=CC=C3 3 SMIT13618 MOL012893 itcm_i_14882 14883 timosaponin a-1_qt CC5(C)CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]4C5 0 SMIT06426 MOL004512 itcm_i_14883 14884 cupressoside a COc4cc([C@H]3Oc2cc(CCCOC1OC(C)C(O)C(O)C1O)ccc2O[C@@H]3CO)ccc4O 2 cf_6911 itcm_i_14884 14885 tulipane 547-65-9 68352 CHEMBL275748 C=C1CCOC1=O C=C1CCOC1=O 0 SMIT13820 MOL013127 itcm_i_14885 14886 pentacosanoic acid 506-38-7 10468 CHEMBL4303190 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03210 TCMID_I_32456 MOL000661 itcm_i_14886 14887 Β-santalal 14059045 C/C(=C\CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/C=O 0 SMIT17575 TCMID_I_19286 itcm_i_14887 14888 gynesine 535-83-1 5570 CHEMBL350675 C[N+]1=CC=CC(=C1)C(=O)[O-] C[N+]1=CC=CC(=C1)C(=O)[O-] 1 SMIT05879 MOL003870 itcm_i_14888 14889 gypenoside i_qt 11021-13-9 6917976 CHEMBL449303 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT08302 MOL006734 itcm_i_14889 14890 luteolin 7-o-beta-d-galatoside SMIT18902 TCMID_I_25550 itcm_i_14890 14891 isopimaric acid 5835-26-7 442048 CHEMBL512164 C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C 0 SMIT04355 TCMID_I_24122 MOL002039 itcm_i_14891 14892 bullatine b 466-26-2 120682 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC 0 cf_2296 TCMID_I_2738 itcm_i_14892 14893 trigofoenoside g 131752408 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 cf_2981 TCMID_I_21641 itcm_i_14893 14894 (e,4s,6r)-4-hydroxy-2-methyl-6-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 294674-12-7 [H][C@@]34C[C@H](O)/C1=C(C(=O)[C@@H](O)[C@]2(C)C([C@H](C)C[C@H](O)/C=C(C)/C(=O)O)CC(=O)[C@@]12C)\[C@@]3(C)CC[C@H](O)C4(C)C 0 SMIT12123 MOL011192 itcm_i_14894 14895 veratral 120-14-9 8419 CHEMBL1088937 COC1=C(C=C(C=C1)C=O)OC COC1=C(C=C(C=C1)C=O)OC 1 SMIT06008 MOL004023 itcm_i_14895 14896 syringaresinol 1177-14-6 100067 CHEMBL4469429 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT02979 TCMID_I_33049 MOL000365 itcm_i_14896 14897 (1r,4ar,5s,8as)-1,5-dimethyldecalin 21717998 C[C@@H]1CCC[C@H]2[C@H]1CCC[C@@H]2C 0 SMIT10716 MOL009607 itcm_i_14897 14898 mry 149-32-6 222285 CHEMBL349605 C([C@H]([C@H](CO)O)O)O C(C(C(CO)O)O)O 0 SMIT03241 MOL000697 itcm_i_14898 14899 melialactone 6325611 CC(C)C[C@H]1C[C@@H](C(=O)O1)[C@@H]2CCC3C2(CCC4[C@]3(C(CC5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C 0 SMIT11668 cf_3670 TCMID_I_13659 MOL010658 itcm_i_14899 14900 herbacetin-8-o-Α-d-lyxopyranoside C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09003 MOL007600 itcm_i_14900 14901 wln: t5ov chj e1 591-12-8 11559 CHEMBL478640 CC1=CCC(=O)O1 CC1=CCC(=O)O1 0 SMIT11184 MOL010113 itcm_i_14901 14902 1,5-naphthalene diol 83-56-7 6749 CHEMBL204658 C1=CC2=C(C=CC=C2O)C(=C1)O C1=CC2=C(C=CC=C2O)C(=C1)O 2 SMIT02107 TCMID_I_24364 itcm_i_14902 14903 saucernelignan-8 C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09319 MOL007980 itcm_i_14903 14904 d-galacturonic acid, homopolymer 14982-50-4 84740 C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O C(=O)C(C(C(C(C(=O)O)O)O)O)O 0 SMIT02997 MOL000383 itcm_i_14904 14905 periplocoside b_qt C[C@@H]3[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](C)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4 3 SMIT07394 MOL005670 itcm_i_14905 14906 2-o-Α-d-galactopyranosyl-1-deoxynojirimycin 11645530 CHEMBL470451 C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 0 SMIT15433 TCMID_I_8051 itcm_i_14906 14907 5,7-dimethylundecane 17312-83-3 519405 CCCCC(C)CC(C)CCCC CCCCC(C)CC(C)CCCC 0 SMIT10909 MOL009826 itcm_i_14907 14908 lysionotin TCMID_I_13257 itcm_i_14908 14909 bisaborosaol c2 C=C(C)[C@H](CC[C@@](C)(O)[C@@H]1C/C=C(C(=O)OC)\CC1)OO 0 SMIT14482 cf_4168 TCMID_I_2421 itcm_i_14909 14910 psi-baptigenin 90-29-9 5281805 CHEMBL486176 C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O 3 SMIT03094 MOL000507 itcm_i_14910 14911 eb 100-41-4 7500 CHEMBL371561 CCC1=CC=CC=C1 CCC1=CC=CC=C1 1 SMIT04876 MOL002678 itcm_i_14911 14912 Γ-caryophyllene 5452236 C/C/1=C/CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C 0 SMIT14597 TCMID_I_3241 itcm_i_14912 14914 4,8,12,16-tetramethylheptadecan-4-olide 200272-61-3 567149 CC(C)CCCC(C)CCCC(C)CCCC1(CCC(=O)O1)C CC(C)CCCC(C)CCCC(C)CCCC1(CCC(=O)O1)C 0 SMIT03833 MOL001400 itcm_i_14914 14915 ibogaine 83-74-9 197060 CHEMBL1215855 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC 2 cf_3969 TCMID_I_10936 itcm_i_14915 14916 andrographolide-19-Β-d-glucoside COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09549 MOL008233 itcm_i_14916 14917 d-pintiol 10284-63-6 164619 CHEMBL493737 COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O COC1C(C(C(C(C1O)O)O)O)O 0 SMIT07757 MOL006079 itcm_i_14917 14918 wln: qvr d1 99-94-5 7470 CHEMBL21708 CC1=CC=C(C=C1)C(=O)O CC1=CC=C(C=C1)C(=O)O 1 SMIT10567 MOL009438 itcm_i_14918 14919 2-pyridylamine 504-29-0 10439 CHEMBL21619 C1=CC=NC(=C1)N C1=CC=NC(=C1)N 1 SMIT10764 MOL009670 itcm_i_14919 14920 dichotomine,d CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09081 TCMID_I_29880 MOL007701 itcm_i_14920 14921 3-hydroxynorlupen-2-one 19891-85-1 490365 CHEMBL3109322 CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C 0 SMIT08720 MOL007249 itcm_i_14921 14922 ranunculin 644-69-9 441581 C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O 0 SMIT03112 TCMID_I_18530 MOL000540 itcm_i_14922 14923 20-deoxyingend 11290503 CHEMBL4285863 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)C 0 SMIT18535 TCMID_I_24153 itcm_i_14923 14924 4-nonenal 2277-16-9 5283337 CCCC/C=C/CCC=O CCCCC=CCCC=O 0 SMIT05537 MOL003474 itcm_i_14924 14925 (-)-cubebinin 44575401 CHEMBL480296 COC1=CC(=CC(=C1OC)OC)C[C@H]2COC([C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)O COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O 2 cf_929 itcm_i_14925 14926 mono-methyl suberate 3946-32-5 554191 COC(=O)CCCCCCC(=O)O COC(=O)CCCCCCC(=O)O 0 SMIT14032 MOL013379 itcm_i_14926 14927 (3r,8s,9s,10r,13r,14r,17s)-17-((2s,5r)-5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-3,4,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-7(2h)-one COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09831 MOL008563 itcm_i_14927 14928 lilac alcohol a 526973 CC(CO)C1CCC(O1)(C)C=C CC(CO)C1CCC(O1)(C)C=C 0 SMIT13900 MOL013215 itcm_i_14928 14929 5-hydroxythalmine 105418-73-3 184486 CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)O3)OC)OC)O CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)O)OC)O3)OC)OC)O 4 SMIT10019 MOL008796 itcm_i_14929 14930 5-(heptadec-12-enyl) resorcinol 44575480 CHEMBL476083 CCCCCC/C=C\CCCCCCCCCC1=CC(=CC(=C1)O)O 1 SMIT19223 TCMID_I_31078 itcm_i_14930 14931 cis-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl acetate 7111-29-7 102024 CC1=CC[C@H](C[C@H]1OC(=O)C)C(=C)C CC1=CCC(CC1OC(=O)C)C(=C)C 0 SMIT12718 MOL011874 itcm_i_14931 14932 p-hydroxyphenethyl-beta-d-glucoside 159278 CHEMBL465208 C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT01999 TCMID_I_24074 itcm_i_14932 14933 puerarin-4'-o-d-glucoside 5281807 CHEMBL486386 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT17367 TCMID_I_18167 itcm_i_14933 14934 paryriogenin i C/C1=C/C(=O)C2C[C@@]1(O)O/C=C2/CO 0 SMIT09358 MOL008020 itcm_i_14934 14936 (2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[oxo-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropic 21635822 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT08136 MOL006532 itcm_i_14936 14937 (3s,4ar,6ar,6bs,8as,12as,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8a-diol 21633445 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C)O 0 SMIT13214 MOL012465 itcm_i_14937 14938 (-)-drimenol 468-68-8 3080551 CC1=CC[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)C CC1=CCC2C(CCCC2(C1CO)C)(C)C 0 SMIT08724 MOL007255 itcm_i_14938 14939 markogenin-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside_qt C=C(C)O[C@H]4CC[C@@]1(C)[C@H](CC[C@]3(C)[C@@H]1CC[C@@H]2[C@@H]([C@](C)(O)C/C=C/C(C)C)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT06416 MOL004501 itcm_i_14939 14940 ganoderic acid u 86377-51-7 101600072 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT12148 MOL011220 itcm_i_14940 14941 ginsenoside rh5_qt C=C(C)[C@@H](O)C/C=C(C)\C1CCC4(C)[C@@H]1C(O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13390 MOL012651 itcm_i_14941 14942 (2s)-2-ammonio-4-[(r)-methylsulfinyl]butyrate 7314-32-1 445282 CHEMBL442720 CS(=O)(=O)CC[C@@H](C(=O)O)N CS(=O)(=O)CCC(C(=O)O)N 0 SMIT09702 MOL008404 itcm_i_14942 14943 6-methoxyginiposidic acid CO[C@H]2/C=C(CO)\[C@H]3[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O/C=C(C(=O)O)\[C@H]23 0 cf_4506 itcm_i_14943 14944 acacic acid lactone 63432-41-7 6712546 CHEMBL464963 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)O)C)C 0 cf_2727 itcm_i_14944 14945 kushenol j COc5ccc([C@H]4Oc3cc(O[C@@H]2O[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)ccc3C(=O)[C@@H]4O)cc5 2 SMIT08205 cf_3605 TCMID_I_12359 MOL006619 itcm_i_14945 14946 1-hydroxypentan-2-one 64502-89-2 522131 CCCC(=O)CO CCCC(=O)CO 0 SMIT04790 MOL002572 itcm_i_14946 14947 gymnastone CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09621 MOL008313 itcm_i_14947 14948 (2s,3s,4s,5r)-2,3,4,5,6-pentahydroxyhexanoic acid 3246058 C([C@H]([C@@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O C(C(C(C(C(C(=O)O)O)O)O)O)O 0 SMIT08690 MOL007211 itcm_i_14948 14949 7Β,20,26-trihydroxy-20(s)-24e-dammaragonene-3-o-Α-l-arabinopyranose-(l-2)-Β-d-(6'-acetyl)-glucopyranoside_qt COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11383 MOL010324 itcm_i_14949 14950 (2r)-heptan-2-ol 6033-24-5 6992611 CCCCC[C@@H](C)O CCCCCC(C)O 0 SMIT04703 MOL002478 itcm_i_14950 14951 4-hydroxy-3-butylphthalide 74459-23-7 11074544 CCCCC1C2=C(C=CC=C2O)C(=O)O1 CCCCC1C2=C(C=CC=C2O)C(=O)O1 1 SMIT00894 TCMID_I_25100 MOL002181 itcm_i_14951 14952 sculponeata a SMIT18829 TCMID_I_25320 itcm_i_14952 14953 umtatin 17398-06-0 12444597 CHEMBL2087926 CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO 2 SMIT18122 TCMID_I_22187 itcm_i_14953 14954 methy 2-o-methylplatyconate a [H][C@@]3(c1ccc(OC)c(O)c1O)COc2c(ccc(O)c2O)C3 2 SMIT07718 MOL006038 itcm_i_14954 14955 cynanoside,p3 CO[C@@H]7C[C@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@@H]5[C@@H](C)O[C@@H](O[C@H]4C/C3=C/CC2C(=O)C(C)(/C1=C/C(=O)O[C@H]1C)CCC2[C@]3(C)C[C@@H]4O)C[C@H]5OC)C[C@H]6OC)O[C@H](C)[C@H]7O 0 SMIT08442 TCMID_I_27847 MOL006902 itcm_i_14955 14956 bilobanol 5315456 CC1=CC[C@@H](CC1O)C2=COC(=C2)CC(C)C 1 SMIT06327 cf_5945 TCMID_I_2377 MOL004400 itcm_i_14956 14957 glycolithocholic acid itcm_i_14957 14958 dimethylcaffeic acid 2316-26-9 717531 CHEMBL320295 COC1=C(C=C(C=C1)/C=C/C(=O)O)OC COC1=C(C=C(C=C1)C=CC(=O)O)OC 1 SMIT09069 MOL007687 itcm_i_14958 14959 gypenoside xlii 94705-67-6 C/C(C)=C\CCC(C)(OC2OC(COC1OC(CO)C(O)C(O)C1O)C(C=O)C(O)C2O)C3CCC8(C)C3C(O)CC7C6(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(C)(C)C6CCC78C 0 SMIT11026 TCMID_I_9150 MOL009946 itcm_i_14959 14960 izoforon 78-59-1 6544 CHEMBL1882894 CC1=CC(=O)CC(C1)(C)C CC1=CC(=O)CC(C1)(C)C 0 SMIT04203 MOL001850 itcm_i_14960 14961 1-[3-methoxy-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 57269-28-0 93607 CN1CC2CCN(C1C2)C(=O)C3=CC=C(S3)[N+](=O)[O-] CN1CC2CCN(C1C2)C(=O)C3=CC=C(S3)[N+](=O)[O-] 1 SMIT04984 MOL002801 itcm_i_14961 14962 acacetin-7-glucurono-(1-2)-glucuronide 11968442 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O 3 SMIT00948 TCMID_I_25786 MOL000152 itcm_i_14962 14963 nonanoic acid 112-05-0 8158 CHEMBL108436 CCCCCCCCC(=O)O CCCCCCCCC(=O)O 0 SMIT02604 TCMID_I_15675 MOL003050 itcm_i_14963 14964 glaucoside,d_qt C[C@]35O/C=C\4CCC2[C@H](C/C=C\1C[C@H](O)[C@@H](O)CC12)C(=O)O[C@H](CO3)[C@@H]45 0 SMIT08434 MOL006894 itcm_i_14964 14965 inlulicin SMIT02148 TCMID_I_24468 itcm_i_14965 14966 (e)-icos-2-enal 79763-06-7 CC5c4ccc1c(CC3C1CC(=O)C2CC(O)CCC23C)c4C6(O)CC7CCC5N6C7 1 SMIT11279 MOL010217 itcm_i_14966 14967 [(1r,2s,3s,4e,7r,9r,10e,12s,13s,14s)-2,9-diacetoxy-1,7-dihydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate 90052-87-2 101833775 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)O)OC(=O)C)/C)O CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)O)OC(=O)C)C)O 1 SMIT14048 MOL013397 itcm_i_14967 14968 Γ-elemene 29873-99-2 12309452 CC(=C1CC[C@]([C@H](C1)C(=C)C)(C)C=C)C CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C 0 SMIT00384 TCMID_I_6741 MOL000037 itcm_i_14968 14969 zinc04026824 28231-03-0 CC1CCC2C(C)(C)C3CC12CC(O)C3=C 0 SMIT11807 MOL010822 itcm_i_14969 14971 3alpha,12alpha-dihydroxy-6-beta-cholanic acid itcm_i_14971 14972 dehydroglyasperins c C=C1C[C@]25C[C@@H]1CC[C@H]2[C@]34OC(=O)[C@](C)([C@@H](O)C[C@@H]3O)[C@H]4[C@@H]5C(=O)O 0 SMIT06843 MOL005020 itcm_i_14972 14973 hyoscyamine 101-31-5 154417 CHEMBL1234973 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 1 cf_2053 TCMID_I_10871 itcm_i_14973 14974 taibaienoside i 54584223 CHEMBL1773981 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O 0 cf_6973 TCMID_I_20597 itcm_i_14974 14975 eleutheroside a 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT03927 TCMID_I_23806 MOL001524 itcm_i_14975 14976 tiglaldehyde 497-03-0 5321950 CHEMBL53493 C/C=C(\C)/C=O CC=C(C)C=O 0 SMIT11753 TCMID_I_21354 MOL010757 itcm_i_14976 14977 4,5-dihydrosylvan 1487-15-6 15145 CC1=CCCO1 CC1=CCCO1 0 SMIT12773 MOL011943 itcm_i_14977 14978 furanoeudesma- 1,4-diene-6-one C/C3=C/2C(=O)c1c(C)coc1C[C@@]2(C)/C=C\C3 1 SMIT03464 MOL000978 itcm_i_14978 14979 rhamnetin-3-galactoside 62858-07-5 14704553 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 3 SMIT17442 TCMID_I_18665 itcm_i_14979 14980 triterpenoid glycoside 2 CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11936 TCMID_I_26122 MOL010977 itcm_i_14980 14981 angeloylgomisin o 83864-69-1 91864462 C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C 2 SMIT10155 TCMID_I_27220 MOL008956 itcm_i_14981 14982 dahuribirin b 10886819 CC1([C@H](O[C@]2(O1)C=CC3=C(C4=C(C(=C3O2)OC[C@H](C(C)(C)O)O)OC=C4)OC)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C CC1(C(OC2(O1)C=CC3=C(C4=C(C(=C3O2)OCC(C(C)(C)O)O)OC=C4)OC)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C 5 SMIT14881 TCMID_I_4597 itcm_i_14982 14983 quercetin-3-o-rhamnoglucoside 32453-36-4 5491657 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT06971 MOL005174 itcm_i_14983 14985 hexadecanoic acid 21096 985 CHEMBL82293 CCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCC(=O)O 0 SMIT02504 TCMID_I_9485 itcm_i_14985 14986 (-)-4'-o-methyl-nyasol 23626544 CHEMBL1078282 COC1=CC=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O 2 SMIT18879 TCMID_I_25491 itcm_i_14986 14987 1,6-di-o-galloyl-glucose 440221 CHEMBL522251 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 SMIT08384 MOL006822 itcm_i_14987 14988 l-beta,gamma-dimyristoyl-alpha-cephalin 90989-93-8 21668201 CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C 0 SMIT09562 MOL008247 itcm_i_14988 14989 12-olide SMIT01693 TCMID_I_23269 itcm_i_14989 14990 chelamidine 15160109 CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4[C@H]([C@@H]3O)O)OCO5 2 SMIT03876 MOL001465 itcm_i_14990 14991 shuang-hua-chun SMIT18485 TCMID_I_23977 itcm_i_14991 14992 4-(1,2,3-trihydroxypropyl)-2,6-dimethoxy-phenyl-1-o-Β-d-glucopyranoside 16681198 CHEMBL227740 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]([C@@H](CO)O)O 1 SMIT18024 TCMID_I_21824 itcm_i_14992 14993 dodec-2-enal 4826-62-4 20967 CCCCCCCCCC=CC=O CCCCCCCCCC=CC=O 0 SMIT05514 MOL003450 itcm_i_14993 14994 adeuosine SMIT02236 TCMID_I_24675 itcm_i_14994 14995 trigofoenoside g1 CO[C@]9(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](C)[C@@H]([C@@]8(C)CC[C@H]7[C@@H](C/C=C\6C[C@@H](O[C@@H]5O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)C5=O)CC[C@@]67C)[C@@H]8C)[C@@H]9C 0 cf_2982 TCMID_I_21642 itcm_i_14995 14996 apigenin-7-o-glucoside 578-74-5 5280704 CHEMBL487017 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT14332 TCMID_I_1492 itcm_i_14996 14997 (r)-zizyphusine COc3ccc2C[C@@H]4c1c(cc(O)c(O)c1c2c3OC)CC[N+]4(C)C 2 SMIT18288 cf_1807 TCMID_I_22999 itcm_i_14997 14998 4-o-methylpaeoniflorin_qt C/C=C\c3ccc(OC)c(O[C@@H]2OC(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c3 1 SMIT08817 MOL007369 itcm_i_14998 14999 cyclopentyl 2-methoxyacetate COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT10959 MOL009879 itcm_i_14999 15000 chikusetsusaponin v butyl ester CCCCOC(=O)[C@H]8OC(O[C@H]6CCC5(C)C4C/C=C\3[C@@H]1CC(C)(C)CCC1(C(=O)O[C@@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)C(O[C@@H]7OC(CO)C(O)C(O)C7O)C(O)C8O 0 SMIT13259 MOL012510 itcm_i_15000 15001 zivulgarin_qt 108657-24-5 130957 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 SMIT03943 MOL001545 itcm_i_15001 15002 asiaticoside_qt C[C@H]1C/C=C(C(C)(C)O)\C(=O)C1 0 SMIT08787 MOL007329 itcm_i_15002 15003 osthenol-7-o-Β-gentiobioside 46173917 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C 2 SMIT17021 TCMID_I_16247 itcm_i_15003 15004 7,4'-dihydroxyflavone 2196-14-7 5282073 CHEMBL294878 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O 3 SMIT05700 MOL003662 itcm_i_15004 15005 ganoderiol e 15602280 CC(CCC=C(CO)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C CC(CCC=C(CO)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT12162 MOL011234 itcm_i_15005 15006 aso 154-58-5 64960 CHEMBL344637 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C1C(C(C(C(O1)CO)O)O)O 0 SMIT04110 MOL001742 itcm_i_15006 15007 1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 496191 6604651 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O 1 SMIT10114 MOL008903 itcm_i_15007 15008 gypenoside li 94987-10-7 [H][C@@]6(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]5[C@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]4(C)[C@@]([H])(C(C)(O)CC/C=C(C)\C)CC[C@@]34C)C5(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 0 SMIT10975 TCMID_I_9155 MOL009895 itcm_i_15008 15009 (e)-16,17-didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester 7729-23-9 3037884 CHEMBL327134 CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34 2 SMIT09753 MOL008465 itcm_i_15009 15010 ganoderic acid d 108340-60-9 14109405 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT12118 TCMID_I_23201 MOL011187 itcm_i_15010 15011 5-hydroxy-7,2',3'-trimethoxyflavone 12135219 COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT15921 TCMID_I_10792 itcm_i_15011 15012 corchioside a 14309741 CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O 1 SMIT06105 MOL004138 itcm_i_15012 15013 β-d-xylopyranosyl-(1->6)-α-d-glucopyranosyl-(1->6)-β-d-glucopyranoside OC3CO[C@@H](OC[C@H]2O[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]3O 0 cf_5470 itcm_i_15013 15014 Β-terpineol 138-87-4 8748 CHEMBL3184678 CC(=C)C1CCC(CC1)(C)O CC(=C)C1CCC(CC1)(C)O 0 SMIT03240 MOL000696|MOL006868 itcm_i_15014 15015 nsc21907 6974-80-7 228781 CCCCCCCCC1OCC(CO1)(C)C CCCCCCCCC1OCC(CO1)(C)C 0 SMIT11110 MOL010035 itcm_i_15015 15016 juncusol 62023-90-9 72740 CHEMBL38650 CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O 2 SMIT09261 TCMID_I_11957 MOL007906 itcm_i_15016 15017 periplocoside e_qt O=C(O[C@H]5Cc4c(O)c([C@H]3c1c(O)cc(O)cc1OC(c2ccc(O)c(O)c2)[C@@H]3O)c(O)cc4OC5c6ccc(O)c(O)c6)c7cc(O)c(O)c(O)c7 5 SMIT07399 MOL005675 itcm_i_15017 15018 (e)-3-[4-hydroxy-3-[(z)-4-hydroxy-3-methyl-but-2-enyl]-5-(3-methylbut-2-enyl)phenyl]acrylic acid 85819-51-8 6439716 CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)C/C=C(/C)\CO)O)C CC(=CCC1=C(C(=CC(=C1)C=CC(=O)O)CC=C(C)CO)O)C 1 SMIT09383 MOL008049 itcm_i_15018 15019 2z-hexadecenoic acid 2825-68-5 5312417 CCCCCCCCCCCCC/C=C\C(=O)O CCCCCCCCCCCCCC=CC(=O)O 0 SMIT08493 MOL006962 itcm_i_15019 15021 4'-o-Β-d-glucopyranosylgentiopicroside 10896590 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 0 SMIT15616 TCMID_I_8634 itcm_i_15021 15022 5,7,8,4'-tetramethoxyflavone 6601-66-7 629964 CHEMBL556454 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC 3 SMIT17920 TCMID_I_21169 itcm_i_15022 15023 oryzanol 74339118 itcm_i_15023 15024 (2s)-homoeriodictyol7,4'-di-o-Β-d-glucopyranoside 6325343 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O 4 SMIT15775 TCMID_I_9604 itcm_i_15024 15025 7-methyl-1,4,5-trihydroxy-naphthalene-4-o-(6'-o-Β-xylopyranosyl)-Β-glucopyranoside SMIT16738 TCMID_I_14782 itcm_i_15025 15026 2'-o-[Β-d-apiofuranosyl(1?)-Β-d-glucopyra-nosyl]isoliquiritigenin SMIT14338 TCMID_I_1511 itcm_i_15026 15027 3-o-[β-d-galactopyranosyl-(1->2)-β-d-glucuronopyranosyl]-sophoradiol methyl ester COC(=O)[C@H]7O[C@@H](O[C@H]5CC[C@]4(C)[C@H]3C/C=C\2[C@H]1CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@H]4C5(C)C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]7O 0 cf_3084 itcm_i_15027 15028 guaiacyl glycerol 1208-42-0 14579 CHEMBL1078124 COC1=C(C=CC(=C1)C(C(CO)O)O)O COC1=C(C=CC(=C1)C(C(CO)O)O)O 1 SMIT13088 MOL012319 itcm_i_15028 15029 embelin 550-24-3 3218 CHEMBL221137 CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O 0 SMIT07020 TCMID_I_6766 MOL005235 itcm_i_15029 15030 dihydrophelloside 20194-52-9 C1(=C(C2=C(C(=C1)O)C(=O)[C@H]([C@@H](O2)C1=CC=C(C=C1)O)O)CCC(O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)(C)C)O[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO SMIT08014 MOL006379 itcm_i_15030 15031 smr000445689 82425-45-4 14992068 CHEMBL1426408 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)O)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3 2 SMIT10153 MOL008954 itcm_i_15031 15032 cembrene-a 31570-39-5 5281384 CHEMBL518765 C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C 0 SMIT03477 MOL000993 itcm_i_15032 15033 guggulsterol-i 39025-25-7 101297673 CC(C)CC[C@H](C(C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O)O CC(C)CCC(C(C)(C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O)O 0 SMIT03474 MOL000989 itcm_i_15033 15034 lauryl acetate 112-66-3 8205 CHEMBL2228460 CCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCOC(=O)C 0 SMIT06227 TCMID_I_33661 MOL004281 itcm_i_15034 15035 toddaculin 4335-12-0 5321960 CHEMBL3235996 CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C 2 SMIT11077 MOL009998 itcm_i_15035 15036 aloeresina 74545-79-2 5317657 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O 3 SMIT06868 MOL005050 itcm_i_15036 15037 lup-20(29)-en-3-ol 73040 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C 0 SMIT03729 TCMID_I_26227 MOL001282 itcm_i_15037 15038 wln: sh1r 100-53-8 7509 CHEMBL1224557 C1=CC=C(C=C1)CS C1=CC=C(C=C1)CS 1 SMIT05932 MOL003932 itcm_i_15038 15039 lucidenicacid c 124928689 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C 0 SMIT16345 TCMID_I_13019 itcm_i_15039 15040 sophoraflavoside iv 147666-63-5 CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(CC(OC9OCC(O)C(O)C9OC%10C(O)OC(CO)C(O)C%10O)C8(C)CCC67C)C(O)=O)C4(C)CO)C(O)=O)C(O)C(O)C1O 0 SMIT08225 TCMID_I_20076 MOL006644 itcm_i_15040 15041 rng 71-43-2 241 CHEMBL277500 C1=CC=CC=C1 C1=CC=CC=C1 1 SMIT08699 MOL007222 itcm_i_15041 15042 epidanshenspiroketallactone 113472-19-8 102004791 C[C@H]1C[C@@]2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1 CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1 2 SMIT00675 cf_1851 TCMID_I_6876 MOL007105 itcm_i_15042 15043 harman 486-84-0 5281404 CHEMBL12014 CC1=NC=CC2=C1NC3=CC=CC=C23 CC1=NC=CC2=C1NC3=CC=CC=C23 3 SMIT08394 TCMID_I_9233 MOL006841 itcm_i_15043 15044 methylphenanthrene 31711-53-2 13256 CC1=C2C(=CC=C1)C=CC3=CC=CC=C32 CC1=C2C(=CC=C1)C=CC3=CC=CC=C32 3 SMIT12476 MOL011600 itcm_i_15044 15046 anemarsaponin c_qt C=C(C)O[C@H]3C[C@H](O)[C@](C)(C)C4CC[C@H]2[C@]1(C)CC[C@H]([C@@H](C)CC/C=C(C)\C)[C@@]1(C)CC[C@]25C[C@]345 0 SMIT06447 MOL004540 itcm_i_15046 15047 55282-90-1 55282-90-1 5363302 CC(=O)/C=C/CCCC=C CC(=O)C=CCCCC=C 0 SMIT05138 MOL002994 itcm_i_15047 15048 tetratriacontan-1-ol 28484-70-0 185639 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT10612 MOL009488 itcm_i_15048 15049 2,4-dimethylpent-2-ene 625-65-0 12260 CC(C)C=C(C)C CC(C)C=C(C)C 0 SMIT12527 MOL011656 itcm_i_15049 15050 dichotomoside,b C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT09084 TCMID_I_29548 MOL007704 itcm_i_15050 15051 hentriacontic acid 37982 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT19221 TCMID_I_31074 itcm_i_15051 15052 2-oxobutanol 5077-67-8 521300 CCC(=O)CO CCC(=O)CO 0 SMIT06398 MOL004478 itcm_i_15052 15053 triptolidenol 99694-86-7 3086461 C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O CC12CCC3=C(C1CC4C5(C26C(O6)C7C(C5O)(O7)C(C)(C)O)O4)COC3=O 0 SMIT05354 TCMID_I_21996 MOL003243 itcm_i_15053 15054 (e)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid 10998653 COC1=CC(=CC(=C1OC)O)/C=C/C(=O)O 1 SMIT08548 MOL007035 itcm_i_15054 15055 beta, beta-dimethyl-acry-lalkannin itcm_i_15055 15056 (e)-6-methyl-3,5-heptadien-2-one 1604-28-0 5370101 CC(=C/C=C/C(=O)C)C CC(=CC=CC(=O)C)C 0 SMIT06086 TCMID_I_31631 MOL004113 itcm_i_15056 15057 timosaponin a-iii 41059-79-4 71306914 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT06440 TCMID_I_32072 MOL004529 itcm_i_15057 15058 5-(methylthio)valeronitrile 59121-25-4 93320 CSCCCCC#N CSCCCCC#N 0 SMIT09054 MOL007666 itcm_i_15058 15059 2,6-dimethylocta-2,6-diene 137614 CC=C(C)CCC=C(C)C CC=C(C)CCC=C(C)C 0 SMIT05977 MOL003984 itcm_i_15059 15060 1,3-dimethylcyclohexane (trans) 112195 16629 C[C@@H]1CCC[C@H](C1)C CC1CCCC(C1)C 0 SMIT11676 MOL010667 itcm_i_15060 15061 (24s)-methyl cholestanol 119394 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT16561 TCMID_I_14226 itcm_i_15061 15062 senkyunolide-s CC[C@H](O)C[C@@H]1CC(=O)/C2=C1/CC[C@H](O)[C@@H]2O 0 SMIT04450 MOL002149 itcm_i_15062 15063 butyric acid, 3-hydroxy-3-methyl- 625-08-1 69362 CHEMBL4303793 CC(C)(CC(=O)O)O CC(C)(CC(=O)O)O 0 SMIT09112 MOL007733 itcm_i_15063 15064 5Α,6Β,7Β-trihydroxy-8Α-methoxy-2-(2-phenyl-ethyl)-5,6,7,8-tetrahydro chromone 14889343 CO[C@H]1[C@@H]([C@@H]([C@H](C2=C1OC(=CC2=O)CCC3=CC=CC=C3)O)O)O 2 SMIT18021 TCMID_I_21769 itcm_i_15064 15065 6"-o-acetyldaidzin 71385-83-6 156155 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O 3 SMIT12557 MOL011686 itcm_i_15065 15066 quercetin,3-o-b-d-glucuronide COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT08675 TCMID_I_28821 MOL007193 itcm_i_15066 15067 4-aminobutyric acid itcm_i_15067 15068 carpinusin 161159-55-3 5481429 C1[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(O1)O)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(O1)O)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O 4 SMIT14038 MOL013386 itcm_i_15068 15069 c. sudachi SMIT18540 TCMID_I_24165 itcm_i_15069 15070 6-hydroxykaempferol-3,6-di-o-beta-d-glucoside O=c4c(O[C@H]1OC(CO)[C@H](O)[C@@H](O)[C@@H]1O)c(c2ccc(O)cc2)oc5cc(O)c(O[C@@H]3OC(CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c45 3 SMIT04943 MOL002754 itcm_i_15070 15072 dog 60514-48-9 148879 CHEMBL55267 CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC 0 SMIT09816 MOL008544 itcm_i_15072 15073 3β-[(o-α-l-rhamnopyranosyl-(1->6)-o-β-d-glucopyranosyl-(1->4)-o-β-d-glucopyranosyl-(1->4)-o-β-d-ribopyranosyl-(1->3)-o-α-l-rhamnopyranosyl-(1->2)-α-l-arabinopyranosyl)oxy]olean-12-en-28-oic acid C[C@@H]%11O[C@@H](OC[C@@H]%10O[C@@H](O[C@H]9[C@H](O)[C@H](O)[C@H](O[C@@H]8CO[C@@H](O[C@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O[C@H]6CC[C@]5(C)[C@H]4C/C=C\3[C@@H]2CC(C)(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C6(C)C)[C@@H]7O)[C@@H](O)[C@@H]8O)OC9CO)[C@@H](C)[C@@H](O)[C@@H]%10O)[C@H](O)[C@@H](O)[C@H]%11O 0 cf_5311 itcm_i_15073 15074 nsc 258312 1166100 99651 CHEMBL3792476 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C 0 SMIT07547 MOL005848 itcm_i_15074 15075 5-dehydrokarounidiol 10094697 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC=C5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO CC1(C(CCC2(C1=CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C 0 SMIT08656 TCMID_I_26242 MOL007171 itcm_i_15075 15076 36150-23-9 36150-23-9 182278 CHEMBL462822 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC 2 SMIT12912 MOL012112 itcm_i_15076 15077 (24r)-cycloart-25-en-3beta,24-diol C=C(C)[C@H](O)CCC(C)[C@H]3CCC4(C)[C@@H]2CC[C@H]1C(C)(C)C(O)CCC1(C)C2(C)CCC34C 0 SMIT12652 TCMID_I_29664 MOL011800 itcm_i_15077 15078 Α-amyrenonol CO/C5=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1C)/C=C\C([C@@H]3OC[C+]4(=N)[C@H](c2ccc(O)c(OC)c2)OC[C@@]34C)C5 1 SMIT07966 MOL006324 itcm_i_15078 15079 apigenin 6-c-beta-chinovopyranosyl-8-c-beta-galactopyranoside C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08874 TCMID_I_27394 MOL007436 itcm_i_15079 15080 5,7-dimethoxy-4'-hydroxyflavone 16290-50-9 161172 CHEMBL3288426 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=C(C=C3)O COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=C(C=C3)O 3 SMIT12903 MOL012100 itcm_i_15080 15081 smilagenin-3-o-β-d-glucopyranosyl (1->2)-β-d-galactopyranoside C[C@@H]1CC[C@@]8(OC1)O[C@H]7C[C@H]6[C@@H]5CCC4C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](C)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@@]5(C)CC[C@]6(C)[C@H]7[C@@H]8C 0 cf_5663 itcm_i_15081 15082 gbgb 29307-60-6 3082301 CHEMBL504969 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O 0 SMIT10226 MOL009038 itcm_i_15082 15083 (3e,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 10036566 CHEMBL499010 CCC/C=C/1\C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 0 SMIT12622 MOL011769 itcm_i_15083 15085 vanillyl alcohol 498-00-0 62348 CHEMBL4297450 COC1=C(C=CC(=C1)CO)O COC1=C(C=CC(=C1)CO)O 1 SMIT04852 TCMID_I_22330 MOL002647 itcm_i_15085 15086 bilobalide 33570-04-6 73581 CHEMBL1318117 CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O 0 SMIT12456 TCMID_I_28194 MOL011578 itcm_i_15086 15087 (e,e)-1-ethyl octadeca-3,13-dienoate CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10753 MOL009656 itcm_i_15087 15088 euchrenone C=C[C@@]1(C)CC(=C)/C(=C(C)\C)CC1(C)C(=C)C 0 SMIT06657 TCMID_I_7483 MOL004806 itcm_i_15088 15089 dmds 624-92-0 12232 CHEMBL1347061 CSSC CSSC 0 SMIT09020 TCMID_I_36527 MOL007621 itcm_i_15089 15090 butenolide b 96751-88-1 C=C2CCC[C@]3(C)C[C@]1(O)OC(=O)/C=C1/C[C@@H]23 0 SMIT02836 TCMID_I_23533 MOL000187 itcm_i_15090 15091 bisomer 2hea 818-61-1 13165 CHEMBL1330518 C=CC(=O)OCCO C=CC(=O)OCCO 0 SMIT07495 MOL005783 itcm_i_15091 15092 cinnamein 8014-16-2 7652 CHEMBL2361576 C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 2 SMIT05807 MOL003788 itcm_i_15092 15093 mesaconine 1787013 76189547 CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC 0 SMIT18584 TCMID_I_24315 itcm_i_15093 15094 kudinoside c_qt [H][C@@]34C/C=C/1\C(=C/C[C@@]2(C)[C@@]1(C)C[C@@H](O)[C@]2([H])[C@@H](CC/C=C(C)/C)C(=O)O)[C@@]3(C)CC[C@H](O)C4(C)C 0 SMIT08118 MOL006513 itcm_i_15094 15095 (2s,3s,4ar,8ar)-2,3-dimethyldecalin 21718043 C[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1C 0 SMIT10725 MOL009624 itcm_i_15095 15096 daechuine s26 CN(C)[C@H](CC1=CC=CC=C1)C([C@@H]2CC[C@@H](O3)[C@H]2C(N[C@@H]([C@H](CC)C)C(N/C=C\C4=C(O)C=CC3=C4)=C)=O)=O 2 SMIT13687 MOL012978 itcm_i_15096 15097 2-[4-(methoxymethyl)phenyl]acetic acid 343880-24-0 22988428 COCC1=CC=C(C=C1)CC(=O)O COCC1=CC=C(C=C1)CC(=O)O 1 SMIT12031 MOL011079 itcm_i_15097 15098 (+)-8-hydroxycalamenone 88642-92-6 442519 C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C CC1CCC(C2=C1C(=CC(=C2)C)O)C(C)C 1 SMIT01152 TCMID_I_9876 MOL008764 itcm_i_15098 15099 delta4,16-androstadien-3-one 794589 92979 C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=CC(=O)CC[C@]34C CC12CCC3C(C1CC=C2)CCC4=CC(=O)CCC34C 0 SMIT04395 MOL002087 itcm_i_15099 15100 c09495 13476-25-0 6915739 CHEMBL1079723 C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O 1 SMIT11879 MOL010913 itcm_i_15100 15101 3Β-o-(Β-d-xylopyranosyl)pomolic acid methyl ester 35286-61-4 [H][C@@]6(O[C@H]5CC[C@@]4(C)[C@@]([H])(CC[C@@]3(C)[C@]/2(C)CC[C@@]1(C(=O)OC)CC[C@@H](C)[C@@](C)(O)[C@@]1([H])C2=C\C[C@@]34[H])C5(C)C)OC[C@H](O)[C@H](O)[C@H]6O 0 SMIT09334 MOL007995 itcm_i_15101 15102 pentadecanal 316249 17697 CCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCC=O 0 SMIT07451 TCMID_I_27349 MOL005732 itcm_i_15102 15103 2-vinyl-1,3-dithia-4-cyclohexene C=C[C@@H]1S/C=C\CS1 0 SMIT18175 cf_1744 TCMID_I_22495 itcm_i_15103 15104 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone 5386958 CHEMBL1986223 COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O 3 SMIT08756 MOL007290 itcm_i_15104 15106 manguferin SMIT02241 TCMID_I_24683 itcm_i_15106 15107 11-oxoymogroside ? 17752183 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C 0 SMIT11145 MOL010074 itcm_i_15107 15108 demethylcorydalmatine C[C@@H](C)C13CC[C@](C)(O1)[C@H]2CC[C@@](C)(S(=O)(=O)O)[C@H]2[C@H]3O 0 SMIT06169 MOL004208 itcm_i_15108 15109 karenin 165171-15-3 6440661 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)COC(=O)/C=C\C6=CC=C(C=C6)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O 1 SMIT05664 MOL003620 itcm_i_15109 15110 (e,6r)-2-methyl-6-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal 104700-98-3 13934282 CHEMBL463972 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT12101 MOL011170 itcm_i_15110 15111 14-deoxy-12(r)-sulfoandrographolide C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09050 MOL007658 itcm_i_15111 15112 12-methyl tetradecanoicacid 2485-71-4 151014 CHEMBL495851 CC(C)CCCCCCCCCCCC(=O)O 0 SMIT16715 TCMID_I_14734 itcm_i_15112 15113 glaucoside h 87741-80-8 3086256 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3CC4=CC[C@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CC4=CCC5C(C4(CC3O)C)CCC6=COC7(C6C(CO7)OC5=O)C)C)O)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC 0 SMIT13649 MOL012931 itcm_i_15113 15114 cis-3-hexenyl butyrate 16491-36-4 5352438 CCCC(=O)OCC/C=C\CC CCCC(=O)OCCC=CCC 0 SMIT11706 TCMID_I_32296 MOL010700 itcm_i_15114 15115 sec-o-beta-d-glucosylhamaudol OC[C@H](O)[C@H](O)[C@@H](O)[C@H](COO[C@H]1C(C)(C)OC(C=C(OC(C)=CC2=O)C2=C3O)=C3C1)O 2 SMIT12611 TCMID_I_28834 MOL011752 itcm_i_15115 15116 16-oxo-mansumbin-3(28),13(17)-dien-3-oic acid C=C(C)[C@H]3CC[C@]2(C)[C@@H](CC/C1=C/C(=O)C[C@]12C)[C@@]3(C)CCC 0 SMIT03533 MOL001054 itcm_i_15116 15117 eupatolin C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT03152 TCMID_I_7586 MOL000594 itcm_i_15117 15118 tetracosyl caffeate 5320239 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT17884 TCMID_I_21023 itcm_i_15118 15119 apioglycyrrhizin 121709-66-8 195343 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT06694 TCMID_I_1519 MOL004845 itcm_i_15119 15120 5-ene-methyl-7,12-didehydroxy-cholate-3-o-Α-l-rhamnopyranosyl-(1?)-Β-d-glucurono-pyranoside 5317044 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCC(=O)OC)C)C)O)O)O)O)O 0 SMIT15242 TCMID_I_6798 itcm_i_15120 15121 quercetin-3-o-2'-galloyl-Β-d-glucoside O=C(OC1C(O)C(O)C(CO)O[C@@H]1Oc4c(c2ccc(O)c(O)c2)oc3cc(O)cc(O)c3c4=O)c5cc(O)c(O)c(O)c5 4 SMIT13515 MOL012784 itcm_i_15121 15122 carboceric acid 7138-40-1 23524 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 SMIT03207 MOL000658 itcm_i_15122 15123 substance h 36 14737-91-8 1622530 COC1=CC=CC=C1/C=C\C(=O)O COC1=CC=CC=C1C=CC(=O)O 1 SMIT11587 MOL010558 itcm_i_15123 15124 cedryl acetate 13918856 C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C 0 SMIT03967 MOL001575 itcm_i_15124 15125 sessilifoliamide c 12116761 CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)[C@@H]3C=C(C(=O)O3)C CCC(C1CCCCN2C1CCC2=O)C3C=C(C(=O)O3)C 0 SMIT10545 MOL009414 itcm_i_15125 15126 1, 10, 14-trimethyl-2-pentadecanone CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11574 MOL010544 itcm_i_15126 15127 feso4·7h2o itcm_i_15127 15128 5-o-methylvisamminol 80681-42-1 441970 CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC 2 SMIT12612 TCMID_I_14804 MOL011753 itcm_i_15128 15129 5-(3-hydroxy-4-isoacetoxybutyn-1)-bithiophene CC(C)CC(=O)OC[C@@H](O)C#Cc2ccc(c1cccs1)s2 2 SMIT13556 MOL012828 itcm_i_15129 15130 7-methyl-z-tetradecen-1-ol acetate 5363222 CCCCC/C=C\C(C)CCCCCCOC(=O)C CCCCCC=CC(C)CCCCCCOC(=O)C 0 SMIT09640 MOL008333 itcm_i_15130 15131 cis-pinosylvin 106325-78-4 9548840 CHEMBL2203685 C1=CC=C(C=C1)/C=C\C2=CC(=CC(=C2)O)O C1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O 2 SMIT10234 MOL009048 itcm_i_15131 15132 p-methoxyphenethyl alcohol 702-23-8 69705 CHEMBL412890 COC1=CC=C(C=C1)CCO COC1=CC=C(C=C1)CCO 1 SMIT10855 MOL009771 itcm_i_15132 15133 isoengelitin 30987-58-7 101937309 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 2 SMIT00562 TCMID_I_11408 MOL004567 itcm_i_15133 15134 (-)-dihydroclusin 73149-51-6 332806 CHEMBL469916 COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO 2 cf_933 itcm_i_15134 15135 ethyl undecylate 627-90-7 12327 CCCCCCCCCCC(=O)OCC CCCCCCCCCCC(=O)OCC 0 SMIT07506 MOL005798 itcm_i_15135 15136 (4as,6ar,6as,6br,8as,10r,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 59252-87-8 70698008 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 SMIT09802 MOL008529 itcm_i_15136 15137 lc 5504 132922-55-5 196854 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C 0 SMIT03864 MOL001444 itcm_i_15137 15138 9(10)z,alpha-trans-bergamotenol 88034-74-6 5368743 CC1=CCC2CC1C2(C)CC/C=C(/C)\CO CC1=CCC2CC1C2(C)CCC=C(C)CO 0 SMIT19102 TCMID_I_30649 itcm_i_15138 15139 [(2s)-2,3-dihydroxypropyl] octadecanoate 31566-31-1 24699 CHEMBL255696 CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O 0 SMIT07786 MOL006118 itcm_i_15139 15140 2-methylhexadecanoic acid methyl ester 2490-53-1 94236 CCCCCCCCCCCCCCC(C)C(=O)OC CCCCCCCCCCCCCCC(C)C(=O)OC 0 SMIT11690 MOL010684 itcm_i_15140 15141 orientalol a CC(C)/C2=C/[C@@H]1[C@H](CC[C@]1(C)O)[C@@](O)(CO)CC2 0 SMIT17009 cf_6072 TCMID_I_16179 itcm_i_15141 15142 neferin 2292-16-2 159654 CHEMBL455560 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC 4 SMIT10335 MOL009171 itcm_i_15142 15143 lophenol 481-25-4 160482 C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O 0 SMIT10739 TCMID_I_31462 MOL009639 itcm_i_15143 15144 jioglutin c CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@]1(C)O2 0 SMIT05737 TCMID_I_11872 MOL003707 itcm_i_15144 15145 (6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-benzofurano[3,2-c]chromene-4,10-diol 83013-81-4 COc1ccc2c(c1O)OC3C2COc4c3ccc(c4O)OC 2 SMIT05137 MOL002991 itcm_i_15145 15146 (2r,3r,10s)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2h-pyrano[6,5-h]chromen-8-one 85081-24-9 442675 CHEMBL251476 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O 3 SMIT13321 MOL012577 itcm_i_15146 15147 senbusine c 80665-72-1 14163819 CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC 0 SMIT04653 TCMID_I_19686 MOL002404 itcm_i_15147 15148 t-butylbenzene 35952 7366 CHEMBL1797277 CC(C)(C)C1=CC=CC=C1 CC(C)(C)C1=CC=CC=C1 1 SMIT09688 MOL008385 itcm_i_15148 15149 yibeinoside c_qt 157536-48-6 [H][C@]7([C@@H](C)C5CC[C@@]6([H])[C@]4([H])CC(=O)[C@@]3([H])C[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)C[C@H]1O)[C@H](O)C2O)CC[C@]3(C)[C@@]4([H])CC[C@]56C)CC[C@H](C)CN7 0 SMIT11431 MOL010378 itcm_i_15149 15150 gallic acid 3-o-Β-d-glucoside O=C(O)c2cc(O)c(O)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2 1 SMIT08352 MOL006788 itcm_i_15150 15151 moupinamide 66648-43-9 5280537 CHEMBL206555 COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O 2 SMIT09893 TCMID_I_31709 MOL008647 itcm_i_15151 15152 kulinone 21688-61-9 44567124 CHEMBL464491 C[C@H](CCC=C(C)C)[C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CCC=C(C)C)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT11647 TCMID_I_12325 MOL010632 itcm_i_15152 15153 Α-bisabolene 24798702 CC1=CC[C@H](CC1)/C(=C\CC=C(C)C)/C 0 SMIT14477 TCMID_I_2411 itcm_i_15153 15154 2-[(1s,3z,7z)-4,8-dimethyl-1-cyclodeca-3,7-dienyl]propan-2-ol 6432240 C/C/1=C/CC/C(=C\C[C@H](CC1)C(C)(C)O)/C 0 SMIT09495 MOL008176 itcm_i_15154 15155 diosbuibin i CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10867 MOL009783 itcm_i_15155 15156 3,3'-di-o-methylellagic acid-4'-o-Β-d-glucopyranoside 51803-68-0 46918077 CHEMBL4449086 COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)O)O)O)O 4 SMIT13503 MOL012772 itcm_i_15156 15157 deacylbrownioside_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT10603 MOL009479 itcm_i_15157 15158 senkyunolide 63038-10-8 3085257 CCCC[C@H]1C2=C(C=CCC2)C(=O)O1 CCCCC1C2=C(C=CCC2)C(=O)O1 0 SMIT09566 TCMID_I_32970 MOL008252 itcm_i_15158 15159 pip 110-89-4 8082 CHEMBL15487 C1CCNCC1 C1CCNCC1 0 SMIT03958 MOL001564 itcm_i_15159 15160 lucidumosides b_qt Nc1nc(=O)[nH]c2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O 2 SMIT07000 MOL005208 itcm_i_15160 15161 green oil 120-12-7 8418 CHEMBL333179 C1=CC=C2C=C3C=CC=CC3=CC2=C1 C1=CC=C2C=C3C=CC=CC3=CC2=C1 3 SMIT07249 MOL005501 itcm_i_15161 15162 clematisprosapogenin,cp7a_qt C=C(C)C4CC[C@]5(O)CC[C@]3(C)[C@@H](CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT07322 MOL005592 itcm_i_15162 15163 einecs 213-897-0 1061-54-7 101952 CHEMBL1915881 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)OC1 0 SMIT13912 MOL013233 itcm_i_15163 15164 2-(2,3,4-trihydroxyphenyl)acetonitrile 19107661 C1=CC(=C(C(=C1CC#N)O)O)O C1=CC(=C(C(=C1CC#N)O)O)O 1 SMIT12268 MOL011349 itcm_i_15164 15165 forsythenside a 202721-09-3 11797786 C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O C1=CC(=CC=C1CC(=O)OCC2C(C(C(C(O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O 1 SMIT15408 TCMID_I_7921 itcm_i_15165 15166 diagalactosyl diglycerides SMIT18550 TCMID_I_24197 itcm_i_15166 15167 wilforine 11088-09-8 601100 CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 cf_7105 TCMID_I_22666 MOL003276 itcm_i_15167 15168 ur 57-13-6 1176 CHEMBL985 C(=O)(N)N C(=O)(N)N 0 SMIT13750 MOL013046 itcm_i_15168 15169 euphornin e 126239-93-8 6451097 C[C@H]1C/C/2=C(/[C@H](/C=C/C([C@@H](C[C@H](/C(=C/C2[C@H]1OC(=O)C3=CC=CC=C3)/C)C(=O)OC)OC(=O)C)(C)C)C)\OC(=O)C CC1CC2=C(C(C=CC(C(CC(C(=CC2C1OC(=O)C3=CC=CC=C3)C)C(=O)OC)OC(=O)C)(C)C)C)OC(=O)C 1 SMIT14051 MOL013400 itcm_i_15169 15170 styrene, 3,4-dimethyl- 27831-13-6 33937 CC1=C(C=C(C=C1)C=C)C CC1=C(C=C(C=C1)C=C)C 1 SMIT02894 MOL000253 itcm_i_15170 15171 5-acetyl-Α-terthiophene CC(=O)/C3=C/C=C(/C2=C/C=C(/C1=C/C=C\C1)\C2)\C3 0 SMIT13562 MOL012834 itcm_i_15171 15172 1,4-eicosadiene 5365774 CCCCCCCCCCCCCCC/C=C/CC=C CCCCCCCCCCCCCCCC=CCC=C 0 SMIT12651 MOL011799 itcm_i_15172 15173 anizol 100-66-3 7519 CHEMBL278024 COC1=CC=CC=C1 COC1=CC=CC=C1 1 SMIT05628 MOL003579 itcm_i_15173 15174 glehlinoside b 10349810 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O)OC)C[C@@H](CO)[C@@H](CC4=CC(=C(C=C4)O)OC)CO COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O)OC)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO 3 SMIT15602 TCMID_I_8545 itcm_i_15174 15175 timosaponin a3 41059-79-4 71306914 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1 0 SMIT17947 TCMID_I_21379 itcm_i_15175 15176 oleanolic acid-3-o-β-d-glucopyranosyl(1->2)-α-l-arabinopyranoside C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]7CC[C@]6(C)[C@H]5C/C=C\4[C@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]4(C)[C@]5(C)CC[C@H]6C7(C)C 0 cf_4728 itcm_i_15176 15177 campest-5-en-3beta-ol 474-62-4 173183 CHEMBL520535 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 SMIT06862 MOL005043 itcm_i_15177 15178 andrographidine c 113963-39-6 5318484 COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC 3 SMIT09540 TCMID_I_1153 MOL008223 itcm_i_15178 15179 convallamarin 23304308 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](O9)C)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)OC1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)O 0 cf_5979 TCMID_I_4005 itcm_i_15179 15180 25-d-spirosta-3,5-diene 1672-65-7 587211 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1 0 SMIT18744 TCMID_I_24981 itcm_i_15180 15181 nonanal 124-19-6 31289 CHEMBL2228376 CCCCCCCCC=O CCCCCCCCC=O 0 SMIT02785 TCMID_I_24697 MOL000116 itcm_i_15181 15182 r. akene SMIT02419 TCMID_I_25111 itcm_i_15182 15183 tigloidine 533-08-4 5281865 C/C=C(\C)/C(=O)OC1CC2CCC(C1)N2C CC=C(C)C(=O)OC1CC2CCC(C1)N2C 0 SMIT12413 cf_5803 TCMID_I_21356 MOL011532 itcm_i_15183 15184 sheganone COc3cc(CC(=O)c2c(O)cc1OCOc1c2OC)cc(OC)c3OC 2 SMIT17689 cf_4987 TCMID_I_19782 itcm_i_15184 15185 cedrol 77-53-2 65575 CHEMBL1974890 C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O CC1CCC2C13CCC(C(C3)C2(C)C)(C)O 0 SMIT03383 TCMID_I_24939 MOL000875 itcm_i_15185 15186 (z)-2-methyl-5-[(1r,2s,4s)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol 115-71-9 8283 CC(=CCCC1(C2CC3C1(C3C2)C)C)CO CC(=CCCC1(C2CC3C1(C3C2)C)C)CO 0 SMIT04957 MOL002769 itcm_i_15186 15187 shinjulactone k 94451-22-6 460541 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)O)C)C)O CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O 0 SMIT07927 TCMID_I_19812 MOL006281 itcm_i_15187 15188 farnesylacetone 1117-52-8 1711945 CHEMBL486207 CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C 0 SMIT03386 TCMID_I_23529 MOL000878 itcm_i_15188 15189 dihydrobaicalin 14135325 CHEMBL467197 C1[C@H](OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 C1C(OC2=CC(=C(C(=C2C1=O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4 2 SMIT05071 cf_3149 TCMID_I_5545 MOL002912 itcm_i_15189 15190 3-o-beta-d-glucuronopyranosyl gypsogenin_qt O=c2[nH]c(c1ccc(CO)o1)cc3ccc(O)cc23 3 SMIT07074 MOL005292 itcm_i_15190 15191 3beta-acetyl-20,25-epoxydammarane-24beta-ol 101136758 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@H](C(O5)(C)C)O)C)C 0 SMIT00919 TCMID_I_26097 MOL003318 itcm_i_15191 15192 (1s,2r,4as,6ar,6as,6br,8ar,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 6246-46-4 9890209 CHEMBL487887 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O 0 SMIT09369 MOL008032 itcm_i_15192 15193 jaceosidin 18085-97-7 5379096 CHEMBL487601 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O 3 SMIT10449 TCMID_I_23087 MOL009297 itcm_i_15193 15194 galactose 10257-28-0 6036 CHEMBL195923 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT11266 TCMID_I_33359 MOL010203 itcm_i_15194 15195 delta3-menthene 60204971 C[C@H]1CCC(=CC1)C(C)C 0 SMIT19330 TCMID_I_31506 itcm_i_15195 15196 kirenol 52659-56-0 15736732 CHEMBL1089731 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O 0 SMIT02809 TCMID_I_12226 MOL000144 itcm_i_15196 15198 (25r)-26-o-β-d-glucopyranosyl-furost-1β,3β,26-trihydroxy-5(6),20(22)-dien-3-o-β-d-glucopyranoside C/C6=C(CC[C@H](C)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)/OC7CC5C4C/C=C\3C[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C67 0 cf_6929 itcm_i_15198 15199 o-acetyl-Α-boswellic acid CC(=O)O[C@H]5CC[C@@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C)CC[C@]2(C)[C@]3(C)CC[C@H]4[C@@]5(C)C(=O)O 0 SMIT03690 MOL001241 itcm_i_15199 15200 cynanuriculoside a_qt CC(=O)CC14[C@@H](O)CC[C@]1(C)[C@]3(O)C/C=C\2C[C@@H](O)CC[C@]2(C)C3C[C@H]4OC(=O)/C=C(C)/C(C)C 0 SMIT05445 MOL003362|MOL004154 itcm_i_15200 15201 9-octadecenoic acid (z)-, 3-((6-o-alpha-d-galactopyranosyl-beta-d-galactopyranosyl)oxy)-2-hydroxypropyl ester, (s)- 35949-86-1 6450013 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]1([C@H]([C@H](O[C@H](C1(O)O)OCCC)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O CCCCCCCCC=CCCCCCCCC(=O)OC1(C(C(OC(C1(O)O)OCCC)COC2C(C(C(C(O2)CO)O)O)O)O)O 0 SMIT04694 MOL002465 itcm_i_15201 15202 carthamin 36338-96-2 135565560 C1=CC(=CC=C1/C=C/C(=O)C2=C([C@@](C(=C(C2=O)/C=C\3/C(=O)C(=C([C@](C3=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O 2 cf_2820 TCMID_I_3224 MOL002780 itcm_i_15202 15203 alpha-methyl-n-butylshikonin 129704127 CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)[C@@H](CC=C(C)C)O CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O 1 SMIT09116 TCMID_I_25989 MOL007737 itcm_i_15203 15204 p. hsipida benth. SMIT18536 TCMID_I_24155 itcm_i_15204 15205 (6r)-6-pentyloxan-2-one 2825-91-4 1714996 CCCCC[C@@H]1CCCC(=O)O1 CCCCCC1CCCC(=O)O1 0 SMIT07776 MOL006106 itcm_i_15205 15206 3,7,1,5-tetramethyl-2-hexadecen-1-ol CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11754 MOL010758 itcm_i_15206 15207 viscumneoside vi 118985-26-5 3082946 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT02965 TCMID_I_22525 MOL000344 itcm_i_15207 15208 1-ribityl-2,3-diketo-1,2,3,4-tetrahydro-6,7-dimethyl-quinoxaline Cc2cc1[nH]c(=O)c(=O)n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1cc2C 2 SMIT17476 cf_2836 TCMID_I_18818 itcm_i_15208 15209 licorice-saponin k2 CC(C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@H]2O[C@@H]12 0 SMIT06745 MOL004900 itcm_i_15209 15210 cimifugin 37921-38-3 441960 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O 2 SMIT12602 TCMID_I_29356 MOL011734 itcm_i_15210 15211 megxp0_000823 21579640 CHEMBL538201 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C 0 SMIT04986 MOL002804 itcm_i_15211 15212 pyrrolezanthine 500574-37-8 636825 CHEMBL3357678 C1=CC(=CC=C1CCN2C(=CC=C2C=O)CO)O C1=CC(=CC=C1CCN2C(=CC=C2C=O)CO)O 2 SMIT04667 MOL002429 itcm_i_15212 15213 3-methylbutyl isothiocyanate 628-03-5 79086 CC(C)CCN=C=S CC(C)CCN=C=S 0 SMIT13735 MOL013029 itcm_i_15213 15214 fastigilin b 1861221 442241 CHEMBL1213003 C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C 0 SMIT13185 TCMID_I_7738 MOL012433 itcm_i_15214 15215 ganoderic acid zta C1[C@@H](C([C@@H]2[C@](C1)(C1=C([C@H](C2)O)[C@]2([C@]([C@@H](C1=O)O)([C@H](CC2=O)[C@@H](C[C@@H](/C=C(\C)/C(=O)O)O)C)C)C)C)(C)C)O SMIT12156 TCMID_I_27705 MOL011228 itcm_i_15215 15216 chloranoside a_qt O[C@@]1([C@@H]2[C@H]([C@]3([C@H]1CC1=C(C(=O)OC1=C3)C)C)C2)CO SMIT09125 MOL007747 itcm_i_15216 15217 deoxyadenosine itcm_i_15217 15218 estriol 50-27-1 5756 CHEMBL193482 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O 1 SMIT12940 TCMID_I_7385 MOL012142 itcm_i_15218 15219 turgeniifolin b 71623861 CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O 2 SMIT18112 TCMID_I_22104 itcm_i_15219 15221 muurolene 10208-80-7 12306047 CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C CC1=CC2C(CC1)C(=CCC2C(C)C)C 0 SMIT03592 TCMID_I_32577 MOL001123 itcm_i_15221 15222 levistolid a 88182-33-6 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1 0 SMIT04406 MOL002102 itcm_i_15222 15223 cis-isoeugenol 5912-86-7 1549041 CHEMBL445206 C/C=C\C1=CC(=C(C=C1)O)OC CC=CC1=CC(=C(C=C1)O)OC 1 SMIT09580 TCMID_I_38562 MOL008268 itcm_i_15223 15224 butyrophenone 495-40-9 10315 CHEMBL193524 CCCC(=O)C1=CC=CC=C1 CCCC(=O)C1=CC=CC=C1 1 SMIT14007 MOL013347 itcm_i_15224 15225 epiguaipyridine 13857098 C[C@@H]1CC[C@H](CC2=C1C=CC(=N2)C)C(=C)C 1 SMIT10166 TCMID_I_6927 MOL008967 itcm_i_15225 15226 procyanidol c1 37064-30-5 169853 CHEMBL290632 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O 6 SMIT08752 MOL007285 itcm_i_15226 15227 cornusiin e C=C(C)C4CCC5(C(=O)O)C[C@H](C)C3[C@@H](CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT07292 MOL005548 itcm_i_15227 15228 coniferyl ferulate 63644-62-2 6441913 CHEMBL3823769 COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT09598 MOL008288 itcm_i_15228 15229 (e, e)-Α-farnesene 5281516 CHEMBL3182226 CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C 0 SMIT15381 TCMID_I_7727 itcm_i_15229 15230 mosloflavone 740-33-0 471722 CHEMBL52676 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC 3 SMIT12904 MOL012101 itcm_i_15230 15231 methyl cyclohexane 108-87-2 7962 CC1CCCCC1 CC1CCCCC1 0 SMIT18772 TCMID_I_25089 itcm_i_15231 15232 (?-secoisolariciresinol 29388-59-8 65373 CHEMBL368347 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O 2 SMIT17639 TCMID_I_19603 itcm_i_15232 15233 acetoxyauraptene C/C(C)=C\[C@H](C/C(C)=C/COc2ccc1ccc(=O)oc1c2)OC(C)=O 2 cf_3045 TCMID_I_126 itcm_i_15233 15234 7-demethylsuberosin 21422-04-8 5316525 CHEMBL502689 CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C 2 SMIT08187 TCMID_I_5097 MOL006592 itcm_i_15234 15235 gypentonoside a 187277-03-8 [H][C@@]8(O[C@H]6[C@H](O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@]([H])(O[C@H]5CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC(=O)[C@]3([H])[C@@]([H])([C@@](C)(O)CC(=O)/C=C(C)\C)CC[C@]34C)C5(C)C)[C@@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@H](C)[C@H](O)C[C@H]8O 0 SMIT11064 TCMID_I_9181 MOL009985 itcm_i_15235 15236 5Α,6Β,7Β,8Α-tetraacetoxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydro-chromone 21636049 CC(=O)O[C@H]1[C@H]([C@@H](C2=C([C@@H]1OC(=O)C)C(=O)C=C(O2)CCC3=CC=C(C=C3)OC)OC(=O)C)OC(=O)C 2 SMIT17882 TCMID_I_21014 itcm_i_15236 15237 sphingoid 123-78-4 5280335 CHEMBL67166 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O CCCCCCCCCCCCCC=CC(C(CO)N)O 0 SMIT11859 MOL010886 itcm_i_15237 15238 (2s)-2-[5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one 68401-05-8 6440408 CHEMBL4173326 CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C 2 SMIT13428 MOL012693 itcm_i_15238 15239 5-hydroxyaloin a 11972367 C1=CC(=C2C(=C1O)[C@@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O 2 SMIT06853 TCMID_I_9771 MOL005034 itcm_i_15239 15241 gentianol C[C@@H]1OCC/C2=C1/C=N\C(=O)C2C=O 0 SMIT05291 TCMID_I_31018 MOL003165 itcm_i_15241 15242 mixture of (z)-5- tricosene-1,2,3,4-tetraol CCCCCCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](O)[C@@H](O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 1 SMIT03513 MOL001034 itcm_i_15242 15243 7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane CC(=O)O[C@H]7CC[C@]6(C)/C3=C/CC2[C@@H](C1CC(CC(C)(C)O)CO[C@@H]1O)CCC25[C@H]4C[C+]345[C@H](O)CC6C7(C)C 0 SMIT05888 TCMID_I_32110 MOL003882 itcm_i_15243 15244 bungeanine CC(=O)O[C@H]6Cc2cc1OCOc1cc2/C5=N/Cc4c(ccc3OCOc34)[C@]56C 2 SMIT00732 cf_3646 TCMID_I_2744 MOL008632 itcm_i_15244 15245 e-7-tetradecenol 37011-95-3 5362726 CCCCCC/C=C/CCCCCCO CCCCCCC=CCCCCCCO 0 SMIT04075 MOL001704 itcm_i_15245 15247 lehmannine 58480-54-9 3041752 CHEMBL205311 C1C[C@H]2CN3[C@H](C=CCC3=O)[C@@H]4[C@H]2N(C1)CCC4 C1CC2CN3C(C=CCC3=O)C4C2N(C1)CCC4 0 SMIT16262 TCMID_I_12600 itcm_i_15247 15248 onjixanthone i 5320290 COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC 3 SMIT05452 TCMID_I_16098 MOL003370 itcm_i_15248 15249 megxp0_000365 131086-78-7 14777879 CHEMBL4470577 C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O C1=CC(=CC=C1C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O 3 SMIT04952 MOL002764 itcm_i_15249 15250 beta-acetoxyisovalerylshikonin 69091-17-4 155245 CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C 1 SMIT09117 TCMID_I_27838 MOL007738 itcm_i_15250 15251 houpulin h C=CCc3ccc(O)c(c2cc(CC=C)cc(C1[C@@H](O)[C@](C)(O)CC[C@@H]1C(C)C)c2O)c3 2 cf_7171 itcm_i_15251 15252 licorice-saponin k2_qt [H][C@]12C[C@@]1(C(C)C)C[C@@H](O)[C@@]2(C)O 0 SMIT06746 MOL004901 itcm_i_15252 15253 schisantherin m 149990-52-3 85097816 CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C(=CC)C)C)C CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C(=CC)C)C)C 2 SMIT10388 TCMID_I_19479 MOL009228 itcm_i_15253 15254 octadecene 112-88-9 8217 CHEMBL3187417 CCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCC=C 0 SMIT04896 TCMID_I_33664 MOL002703 itcm_i_15254 15255 c. unshiu SMIT18453 TCMID_I_23853 itcm_i_15255 15256 berberine TCMID_I_2303 MOL001454 itcm_i_15256 15257 laricitrin 53472-37-0 5282154 CHEMBL2260151 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT10434 TCMID_I_33216 MOL009278 itcm_i_15257 15258 cepharadione a 55610-01-0 94577 CHEMBL235921 CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O 3 SMIT08504 TCMID_I_3408 MOL006977 itcm_i_15258 15259 linalool 78-70-6 6549 CHEMBL25306 CC(=CCCC(C)(C=C)O)C CC(=CCCC(C)(C=C)O)C 0 SMIT03991 TCMID_I_12843 MOL001604 itcm_i_15259 15260 2-allylfuran 75135-41-0 530402 C=CCC1=CC=CO1 C=CCC1=CC=CO1 1 SMIT13825 MOL013133 itcm_i_15260 15261 methyl undecanoate 1731-86-8 15607 CCCCCCCCCCC(=O)OC CCCCCCCCCCC(=O)OC 0 SMIT11271 MOL010209 itcm_i_15261 15262 2',3'-dihydroxy-1'-propoxypseudolarate b COC(=O)/C3=C/C[C@@]12CC[C@@H]([C@@](C)(/C=C/C=C(C)/C(=O)OC[C@H](O)CO)OC1=O)[C@@]2(OC(C)=O)CC3 0 cf_5242 TCMID_I_6103 itcm_i_15262 15263 shogasulfonicacid d 101232218 COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C(=C2)OC)O)O)S(=O)(=O)O 2 SMIT17709 TCMID_I_19836 itcm_i_15263 15265 6-methylgingediol CCCCC[C@H](O)C[C@H](O)CCc1ccc(OC)c(OC)c1 1 cf_5074 TCMID_I_14456 itcm_i_15265 15266 cyanidin 3-glucoside 7084-24-4 197081 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-] C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O.[Cl-] 3 SMIT09821 MOL008549 itcm_i_15266 15267 cynanoside,o CO[C@H]5C[C@H](O[C@H]4C/C3=C/C[C@H]2C(=O)C(C)(c1ccoc1C)CCC2[C@@]3(C)[C@H](O)[C@@H]4O)O[C@@H](C)[C@H]5O[C@H]8C[C@H](OC)[C@@H](O[C@@H]7C[C@@H](OC)[C@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](C)O7)[C@H](C)O8 1 SMIT08441 TCMID_I_28108 MOL006901 itcm_i_15267 15268 tangshenoside ii_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09707 MOL008410 itcm_i_15268 15269 2,6,3-trimethyl-dodecane C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT10727 MOL009627 itcm_i_15269 15270 farfugin a 36061-18-4 15559232 C[C@H]1CCCC2=C1C3=C(C=C2C)C(=CO3)C CC1CCCC2=C1C3=C(C=C2C)C(=CO3)C 2 SMIT11123 TCMID_I_7716 MOL010051 itcm_i_15270 15271 zinc00901303 96-17-3 7284 CHEMBL2270060 CCC(C)C=O CCC(C)C=O 0 SMIT09914 MOL008672 itcm_i_15271 15272 3-o-(2' e,4' e-decadienoyl)ingenol 9848770 CHEMBL487081 CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C 0 SMIT14919 TCMID_I_4824 itcm_i_15272 15273 desgalactotigonin_qt C=[O+4]3(=C)[C@@H]5CC1C(C[C@]1(O[C@@H]2O[C@H](CO)[C@@H]([Ho])[C@H](O)[C@H]2O)C3(C)OC(=O)c4ccccc4)C(OC)O5 1 SMIT09024 MOL007626 itcm_i_15273 15274 yamogenin acetate CC(=O)OC6CCC1(C)/C(=C\C[C@H]2C1CCC5(C)C2CC4OC3(CCC(C)CO3)C(C)[C@H]45)C6 0 SMIT13915 TCMID_I_22863 MOL013236 itcm_i_15274 15275 codpiloic acid 136945-75-0 178371 C1C(=NC=CO1)C(=O)O 0 SMIT18740 TCMID_I_24957 itcm_i_15275 15276 9-(z)-octadecen-1-ol 5284499 CHEMBL2105350 CCCCCCCC/C=C\CCCCCCCCO 0 SMIT19403 TCMID_I_31742 itcm_i_15276 15277 ganodermic acid t- o [C@H]1(CC[C@@]2([C@@H](C1(C)C)CC=C1C2=CC[C@@]2([C@@]1([C@@H](C[C@H]2[C@@H](C)CC/C=C(\C)/C(=O)O)O)C)C)C)OC(=O)C SMIT12175 MOL011248 itcm_i_15277 15278 3,4,8,10-tetrahydroxy-5h-chromeno[3,2-c]isochromen-7-one 11461162 CHEMBL480269 C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O 3 SMIT09721 MOL008428 itcm_i_15278 15279 7-o-Β-d-glucopyranosyl-kaempferol CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT12358 MOL011472 itcm_i_15279 15280 artemisilactone SMIT02350 TCMID_I_24926 itcm_i_15280 15281 isobazzanene 88661-59-0 14830703 CC1=CC[C@](CC1)(C)C2=CCCC2(C)C CC1=CCC(CC1)(C)C2=CCCC2(C)C 0 SMIT12188 MOL011261 itcm_i_15281 15282 6'-malonylgypenoside v C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10952 MOL009870 itcm_i_15282 15283 sterculinine ii 12112941 COC(=O)CC(C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21 COC(=O)CC(C(=O)O)NC(=O)C1=CC(=O)NC2=CC=CC=C21 2 cf_4387 TCMID_I_20314 itcm_i_15283 15284 ga97 25203277 C[C@@]12C[C@@H](C[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-])O CC12CC(CC(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-])O 0 SMIT03801 TCMID_I_26374 MOL001363 itcm_i_15284 15285 3-o-caffeoyl-4-o-sinapoylquinicacid 11962122 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 2 SMIT14549 TCMID_I_2925 itcm_i_15285 15286 heneicosadienoic acid 54192568 CCCCCCCCCCCCCCCCC=CC=CC(=O)O CCCCCCCCCCCCCCCCC=CC=CC(=O)O 0 SMIT12017 MOL011063 itcm_i_15286 15287 poliumoside TCMID_I_33456 itcm_i_15287 15288 helveticoside 630-64-8 441860 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O 0 SMIT05915 cf_5218 TCMID_I_9334 MOL003913 itcm_i_15288 15289 quercetin-7-o-β-d-glucopyranosyl(1->6)-β-d-glucopyranoside O=c4c(O)c(c1ccc(O)c(O)c1)oc5cc(O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c45 3 cf_5223 itcm_i_15289 15290 Α-hederin 97041979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 SMIT15708 TCMID_I_9275 itcm_i_15290 15291 sapindoside d O([C@@H]1[C@@]([C@H]2[C@@]([C@H]3[C@]([C@@]4(C(=CC3)[C@@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(CO)C)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@H]([C@H](O)[C@H](O)[C@@H]3O)CO)CO[C@@H]3O[C@@H]([C@H](O)[C@@H](O)[C@H]3O)C)[C@@H](O)[C@H]2O)[C@H]1O)C SMIT11418 TCMID_I_19304 MOL010362 itcm_i_15291 15292 isobutenal 78-85-3 6562 CHEMBL4063095 CC(=C)C=O CC(=C)C=O 0 SMIT09956 MOL008721 itcm_i_15292 15293 tr-saponin a 288153-04-8 56663921 C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C 0 SMIT04578 TCMID_I_22045 MOL002313 itcm_i_15293 15294 stock1n-08335 88187-19-3 [H][C@@]24Cc1cc(OC)c(OC)cc1c3c(OC)c(OC)c(O)c(CCN2)c34 2 SMIT10022 MOL008799 itcm_i_15294 15295 calcium TCMID_I_23626 itcm_i_15295 15296 16-o-acetyl isoiridogermanal C/C(C)=C/CC[C@@H](C)/C=C/[C@@H](OC(C)=O)/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(C)\C=O)CC[C@]1(C)O 0 SMIT14148 cf_4974 TCMID_I_439 itcm_i_15296 15297 tanshinone i TCMID_I_20669 MOL007157 itcm_i_15297 15298 isoophiopogonone a Cc3c(O)cc(O)c4C(=O)[C@H](Cc2ccc1OCOc1c2)COc34 2 cf_4085 TCMID_I_11574 itcm_i_15298 15299 2,6-dimethoxy-3-[(e)-3-phenylprop-2-enyl]phenol 69471-12-1 10423261 CHEMBL242359 COC1=C(C(=C(C=C1)C/C=C/C2=CC=CC=C2)OC)O 2 SMIT05132 MOL002986 itcm_i_15299 15300 piceol 99-93-4 7469 CHEMBL201083 CC(=O)C1=CC=C(C=C1)O CC(=O)C1=CC=C(C=C1)O 1 SMIT04998 MOL002818 itcm_i_15300 15301 5-beta-androstan-3alpha,17-beta-diol itcm_i_15301 15303 pirolatin 23176-70-7 12314350 CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(\C)/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT03139 TCMID_I_17462 MOL000576 itcm_i_15303 15304 2,3b-methano-3bh-cyclopenta[1,3]cyclopropa[1,2]benzene,1,2,3,3a,4,5-hexahydro-1,1,4,4-tetramethyl-, (2s,3ar,3bs,7as)- CO/C2=C(\C1=C\C=C(O)/CC1)/[O+]=C(C)\C(CO)C2=O 0 SMIT07591 MOL005898 itcm_i_15304 15305 14-acetoxy-7beta-(3-ethyl-cis-crotonoyloxy)-1alpha-(2-methyl butyryloxy)-notonipetranone [C@H]1(C[C@H]([C@H]2[C@](C1=C)([C@@H](C(=O)[C@@H]2[C@@H](C)OC(=O)C)OC(=C)[C@@H](CC)C)C)C(C)C)OC(=O)/C=C(\C)/CC SMIT11091 MOL010012 itcm_i_15305 15306 11Β,13-dihydrocostunolide SMIT15061 TCMID_I_5569 itcm_i_15306 15307 (2s,3r,4r,5s,6r)-2-[[(1s,4as,5r,7ar)-4a,5-dihydroxy-7-methylol-5,7a-dihydro-1h-cyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol CC(=O)O[C@@H]5CC[C@]4(C)C3C/C=C\2[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]5(C)C(=O)O 0 SMIT05729 MOL003698 itcm_i_15307 15308 nortrachelogenin 34444-37-6 394846 COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O 2 SMIT03106 TCMID_I_31727 MOL000532 itcm_i_15308 15309 2',4'-dimethoxypropiophenone 831-00-5 70020 CCC(=O)C1=C(C=C(C=C1)OC)OC CCC(=O)C1=C(C=C(C=C1)OC)OC 1 SMIT10428 MOL009268 itcm_i_15309 15310 tutin 2571-22-4 75729 CHEMBL297057 CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O 0 SMIT11105 TCMID_I_22129 MOL010029 itcm_i_15310 15311 scopolin 531-44-2 439514 CHEMBL225024 COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT02863 TCMID_I_19530 MOL000216 itcm_i_15311 15312 ergosta-7,22-diene-3beta-yl linoleate C1[C@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC SMIT12096 TCMID_I_27726 MOL011165 itcm_i_15312 15313 (e)-hordenine-(6-o-cinnamoyl-Β-d-glucopyranosyl)-(1?)-Α-l-rhamnopyranoside 111537-51-0 CC2OC(Oc1ccc(CCN(C)C)cc1)C(O)C(O)C2OC4OC(COC(=O)/C=C/c3ccccc3)C(O)C(O)C4O 2 SMIT08972 MOL007562 itcm_i_15313 15314 nuezhenide 39011-92-2 91895359 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O 1 SMIT06983 TCMID_I_27294 MOL005188 itcm_i_15314 15315 trigofoenoside c1 CCC(C)([C@@H](C)[C@@H]5CC[C@H]4C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C[C@]4(C)[C@H]5C)C7[C@H](C)O[C@@](CC[C@@H](C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(OC)[C@H]7C 0 cf_2974 TCMID_I_21634 itcm_i_15315 15316 precarthamin 101928647 C1=CC(=CC=C1/C=C/C(=C2C(=O)C(C(=O)C(=C2O)C(C(=O)O)C3=C(C(=C(O)/C=C/C4=CC=C(C=C4)O)C(=O)C(C3=O)(O)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)(O)[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)O)O 2 SMIT00516 cf_2834 TCMID_I_17757 MOL002708 itcm_i_15316 15317 pulsatilla saponin d C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O 0 SMIT04311 MOL001981 itcm_i_15317 15318 forsythidmethylester_qt CC(=O)O[C@H]1CCC2/C(C(=O)O)=C\O[C@@H](O)[C@H]12 0 SMIT05398 MOL003302 itcm_i_15318 15319 rosthorin a 44445757 CHEMBL399104 CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C 0 SMIT09469 TCMID_I_18916 MOL008144 itcm_i_15319 15320 9-oxonerolidol 58865-88-6 73331190 CC(=CC(=O)C/C(=C/CC[C@@](C)(C=C)O)/C)C CC(=CC(=O)CC(=CCCC(C)(C=C)O)C)C 0 SMIT05115 TCMID_I_16385 MOL002968 itcm_i_15320 15321 neochlorogenic acid 906-33-2 5280633 CHEMBL249450 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT05202 TCMID_I_23785 MOL003066 itcm_i_15321 15322 girinimbin 23095-44-5 96943 CHEMBL1477760 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42 3 SMIT07130 MOL005356 itcm_i_15322 15323 kosamol s 10854625 CHEMBL482042 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C 2 SMIT16199 TCMID_I_12279 itcm_i_15323 15324 trimethyl ester dehydrochebulic acid 6444297 COC(=O)/C=C(/[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)\C(=O)OC 1 SMIT19524 TCMID_I_32143 itcm_i_15324 15325 cadinene 523-47-7 10657 CHEMBL3120653 CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C CC1=CCC2C(C1)C(CC=C2C)C(C)C 0 SMIT05592 TCMID_I_23436 MOL003534 itcm_i_15325 15326 celosin e_qt CC4C/26CC[C@@]1(C)CCC(C)(C)CC1C2=C\CC5C3(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C3CCC456 0 SMIT08291 MOL006722 itcm_i_15326 15327 3-epilupeol 4439-99-0 5270628 CHEMBL459702 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C 0 SMIT03687 TCMID_I_6953 MOL001238 itcm_i_15327 15328 methylheptanone 106-68-3 246728 CHEMBL2269087 CCCCCC(=O)CC CCCCCC(=O)CC 0 SMIT03496 MOL001014 itcm_i_15328 15329 isoincensole,acetate 441771-57-9 CC(=O)O[C@H]1CC/C=C\CC/C(C)=C\C[C@]2(C(C)C)CC[C@@]1(C)O2 0 SMIT03725 TCMID_I_28723 MOL001278 itcm_i_15329 15330 13-cyclohexylhexacosane CCCCCCCCCCCCC[C@@H](C1CCCCC1)CCCCCCCCCCCCCC 0 SMIT12902 MOL012099 itcm_i_15330 15331 sessilistemonamine a C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT10554 MOL009423 itcm_i_15331 15332 rosmarinic acid TCMID_I_23178 MOL011865 itcm_i_15332 15333 mercuric oxide itcm_i_15333 15334 [(3s,4ar,6ar,6ar,6br,8ar,12s,12ar,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate 14055767 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C)C 0 SMIT12596 MOL011727 itcm_i_15334 15335 santenone 20529-87-7 5321106 CC1C2CCC1(C(=O)C2)C 0 cf_5195 TCMID_I_19295 MOL007595 itcm_i_15335 15336 dryocrassin 12777-70-7 3082025 CHEMBL4551878 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O 2 SMIT04831 TCMID_I_6610 MOL002620 itcm_i_15336 15337 xindongnin f C=C4[C@H]3C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@H](O)[C@]2(C3)[C@H]4O 0 cf_2098 TCMID_I_22786 itcm_i_15337 15338 patchouli alcohol 5986-55-0 10955174 CHEMBL4588682 C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O 0 cf_7272 TCMID_I_23717 MOL000695 itcm_i_15338 15339 agrimophol a, b, c, d, e SMIT18475 TCMID_I_23941 itcm_i_15339 15340 genistein TCMID_I_8277 MOL000481 itcm_i_15340 15341 evofolinb 91895377 COC1=C(C=CC(=C1)C(CO)C(=O)C2=C(C(=CC=C2)O)OC)O COC1=C(C=CC(=C1)C(CO)C(=O)C2=C(C(=CC=C2)O)OC)O 2 SMIT08539 MOL007022 itcm_i_15341 15342 mimengoside a & b SMIT18468 TCMID_I_23924 itcm_i_15342 15343 delphamine 120726 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC 0 SMIT04638 TCMID_I_25931 MOL002386 itcm_i_15343 15344 stizolamine 61481-34-3 21780519 CN1C(=CN=C(C1=O)N=C(N)N)CO CN1C(=CN=C(C1=O)N=C(N)N)CO 1 SMIT07632 cf_3100 TCMID_I_20369 MOL005947 itcm_i_15344 15345 2,3-dithiahexane 2179-60-4 16592 CCCSSC CCCSSC 0 SMIT09039 MOL007646 itcm_i_15345 15346 8-o-methylreyusin SMIT18355 TCMID_I_23395 itcm_i_15346 15347 6-alpha-hydroxyadoxoside_qt C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT10650 MOL009531 itcm_i_15347 15348 [(2s)-6-methylhept-5-en-2-yl] acetate 19162-00-6 87947 CC(CCC=C(C)C)OC(=O)C CC(CCC=C(C)C)OC(=O)C 0 SMIT11770 MOL010774 itcm_i_15348 15349 1-3alpha,6beta-ditigloyloxytropane 21159049 C/C=C(\C)/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C 0 SMIT18972 TCMID_I_25813 itcm_i_15349 15350 3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran 110623-72-8 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2Oc3c(=O)c4c(cc(c(c4oc3c5ccc(cc5)OC)CC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)O)O)O)O 3 SMIT06331 MOL004405 itcm_i_15350 15351 yemuoside ym8 128532-98-9 195575 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O 0 cf_5820 TCMID_I_22872 itcm_i_15351 15352 cyclohexadecane 295-65-8 67526 C1CCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCC1 0 SMIT13181 TCMID_I_29189 MOL012429 itcm_i_15352 15353 sibiricoside b_qt 128741-17-3 CC%10COC9(OC8CC7(O)C6C/C=C\5CC(OC4OC(CO)C(OC2OC(CO)C(O)C(OC1OCC(O)C(O)C1O)C2OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CCC5(C)C6CCC7(C)C8C9C)C(O)C%10 0 SMIT10847 MOL009762 itcm_i_15353 15354 gancaonin s 134958-54-6 480816 CC(=CCC1=C(C(=C(C=C1CCC2=CC(=C(C=C2)O)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C(C=C1CCC2=CC(=C(C=C2)O)O)O)CC=C(C)C)O)C 2 SMIT06717 MOL004870 itcm_i_15354 15355 prosapogenin cp0 CC6(C)CC[C@]5(C(=O)O)CC[C@]4(C)/C(=C\C[C@@H]3[C@@]2(C)CC[C@H](O)[C@@](C)(CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H]2CC[C@]34C)[C@@H]5C6 0 SMIT17332 cf_5304 TCMID_I_17929 itcm_i_15355 15356 psammosilenin b 70698186 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5 CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5 2 cf_3356 TCMID_I_18001 itcm_i_15356 15357 aristolactam Ⅰa-n-Β-d-glucopyanoside O=c5c3cc1OCOc1c4c2cccc(OO)c2cc(c34)n5C6OC(CO)C(O)C(O)C6O 3 SMIT13143 MOL012386 itcm_i_15357 15358 chrysanthediol c C=C1[C@H](OC(C)=O)CCC([C@H](OC(C)=O)C[C@H](C(C)=C)CC1)=C 0 SMIT12668 MOL011817 itcm_i_15358 15359 methyl (2e,4e)-hexadeca-2,4-dienoate 29961-54-4 6443015 CCCCCCCCCCC/C=C/C=C/C(=O)OC CCCCCCCCCCCC=CC=CC(=O)OC 0 SMIT04080 MOL001709 itcm_i_15359 15360 Α-pinene 440967 CHEMBL3184774 CC1([C@H]2CCC(=C)[C@@H]1C2)C 0 SMIT17219 TCMID_I_17362 itcm_i_15360 15361 methyl oleate 112-62-9 5364509 CHEMBL465725 CCCCCCCC/C=C\CCCCCCCC(=O)OC CCCCCCCCC=CCCCCCCCC(=O)OC 0 SMIT05044 TCMID_I_33282 MOL002875 itcm_i_15361 15362 diosbulbin f 66835-37-8 181851 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@H]3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)C4=COC=C4 CC12CC(OC(=O)C1CC(=O)C3C2CC(CC3C(=O)OC)O)C4=COC=C4 1 SMIT10876 MOL009792 itcm_i_15362 15363 pterostilbene 537-42-8 5281727 CHEMBL83527 COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC 2 SMIT12801 TCMID_I_18149 MOL011980 itcm_i_15363 15364 5-[(3r)-7-hydroxychroman-3-yl]-2,3-dimethoxy-p-benzoquinone 69359-09-7 5320464 COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC 1 SMIT03085 MOL000494 itcm_i_15364 15365 anemarsaponin c O([C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C[C@@H]2[C@@](CC1)([C@@H]1[C@@H](CC2)[C@@H]2[C@@](CC1)([C@H]1[C@@H](O2)CC(=C1C)CC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)C)O)CO)C)C)C)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO SMIT14290 TCMID_I_1174 MOL004539 itcm_i_15365 15366 istidina 71-00-1 6274 CHEMBL17962 C1=C(NC=N1)C[C@@H](C(=O)O)N C1=C(NC=N1)CC(C(=O)O)N 1 SMIT02749 MOL000071 itcm_i_15366 15367 trans,trans-1,6-dimethyl-spiro-[4,5]-decane CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT10775 MOL009685 itcm_i_15367 15368 3Β-acetoxy-16Β,20(s),25-trihydroxydammar-23-ene C=C(C)O[C@H]4CC[C@@]1(C)[C@H](CCC3(C)[C@@H]1CC[C@@H]2[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)C[C@]23C)C4(C)C 0 SMIT03545 MOL001067 itcm_i_15368 15369 leucanthoside 6980-25-2 442659 CHEMBL4160301 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O 3 SMIT05268 MOL003137 itcm_i_15369 15370 belachinal 10838654 CHEMBL462815 CC(=CCC/C(=C/C=C/C(=C/[C@H]1C[C@]2([C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C(O1)O)/C)/C)C CC(=CCCC(=CC=CC(=CC1CC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)C(O1)O)C)C)C 0 SMIT05771 MOL003743 itcm_i_15370 15371 tricine 1389475 79784 C(C(=O)O)NC(CO)(CO)CO C(C(=O)O)NC(CO)(CO)CO 0 SMIT04231 MOL001882 itcm_i_15371 15372 carthamidin 479-54-9 188308 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O 2 SMIT05069 TCMID_I_3223 MOL002910 itcm_i_15372 15373 2-(2,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-chromone 263365-51-1 688717 COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=C(C=C(C=C3)OC)OC)O COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=C(C=C(C=C3)OC)OC)O 3 SMIT05232 MOL003098 itcm_i_15373 15375 yandanzioside n & o SMIT18727 TCMID_I_24914 itcm_i_15375 15376 ()-bornyl acetate 76-49-3 93009 CHEMBL3186761 CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(=O)OC1CC2CCC1(C2(C)C)C 0 SMIT03667 MOL001217 itcm_i_15376 15377 1,8-menthadien-10-ol acetate 11333027 CC1=CC[C@@H](CC1)C(=C)COC(=O)C 0 SMIT16459 TCMID_I_13721 itcm_i_15377 15380 3-hydroxybenzylhydrazine 637-33-2 1663 CHEMBL352205 C1=CC(=CC(=C1)O)CNN C1=CC(=CC(=C1)O)CNN 1 SMIT11351 MOL010292 itcm_i_15380 15381 notoptolide 5320229 CCOC(C)OC(C)(C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C 3 cf_4564 TCMID_I_15836 itcm_i_15381 15382 3,4-dimethoxy-3',4'-methylenedioxy-7,9'-epoxylignan-9-ol 5316868 COC1=C(C=C(C=C1)C2CC[C@@H]([C@@H]2CO)CC3=CC4=C(C=C3)OCO4)OC 2 cf_3058 itcm_i_15382 15383 harmol 487-03-6 68094 CHEMBL14285 CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1 CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1 3 cf_3247 TCMID_I_9235 itcm_i_15383 15384 2-pentyl-furan 3777-69-3 19602 CHEMBL3182720 CCCCCC1=CC=CO1 CCCCCC1=CC=CO1 1 SMIT18613 TCMID_I_24438 itcm_i_15384 15385 20-gluc-ginsenoside rf_qt C/C(C)=C/CCC(C)[C@@H]1CCC3[C@@H]1C(O)C[C@H]4C2(C)CCC(O)[C@@](C)(C)C2C(O)CC34C 0 SMIT13374 MOL012635 itcm_i_15385 15386 methyl desoxycholate 3245-38-3 229346 CHEMBL1078051 C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 0 SMIT10059 MOL008839 itcm_i_15386 15388 cynanchol 101687172 CC(=O)C1=C(C(=C(C=C1)O)C2=C(C3=C(C=C2)C(O3)(C)C(=O)C)O)O 2 SMIT02405 TCMID_I_25080 itcm_i_15388 15389 mnn 99-18-3 119033 CHEMBL1778417 C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT03803 MOL001366 itcm_i_15389 15390 isodaucenoicacid 15109130 CC(=C)[C@H]1CC[C@]2([C@H]1CCC(=CC2)C(=O)O)C 0 SMIT16021 TCMID_I_11366 itcm_i_15390 15391 ephedratannina, b SMIT18576 TCMID_I_24292 itcm_i_15391 15393 pelargonidin-3,5-di-o-glucoside 17334-58-6 441772 C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT03486 MOL001003 itcm_i_15393 15394 (e)-isoeugenol 97-54-1 853433 CHEMBL193598 C/C=C/C1=CC(=C(C=C1)O)OC CC=CC1=CC(=C(C=C1)O)OC 1 SMIT03579 TCMID_I_33678 MOL001108 itcm_i_15394 15395 l-verbenone 1196-01-6 92874 CHEMBL2426701 CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C CC1=CC(=O)C2CC1C2(C)C 0 SMIT03598 MOL001129 itcm_i_15395 15396 (2s)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid 42085-50-7 179536 C1=CC(=C(C=C1C[C@@H](C(=O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)O)O)O 1 SMIT08582 MOL007072 itcm_i_15396 15397 diosbulbinoside f_qt 66756-58-9 181842 C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5 CC12CC(OC(=O)C1CC(=C3C2CC(CC3C(=O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5 1 SMIT10882 MOL009798 itcm_i_15397 15398 ga63 14160551 CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O 0 SMIT03793 TCMID_I_26381 MOL001355 itcm_i_15398 15399 3-(2,3-dihydroxy-isopentyl)-4-hydroxy-acetophenone C/C1=C/C(=O)C3CC1(CO[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)O/C=C3/CO 0 SMIT09607 MOL008299 itcm_i_15399 15400 flemiphilippinin c 133830-92-9 5317360 CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C 3 SMIT03213 TCMID_I_7826 MOL000665 itcm_i_15400 15401 2,3,4,7-tetramethoxyxanthone CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25/C=C\[C@]34OO5 0 SMIT06104 MOL004135 itcm_i_15401 15402 5,8-tetradecadienoic acid 10390-16-6 5312408 CCCCC/C=C/C/C=C/CCCC(=O)O CCCCCC=CCC=CCCCC(=O)O 0 SMIT05991 MOL004001 itcm_i_15402 15403 carene-3 26049 CHEMBL506854 CC1=CCC2C(C1)C2(C)C 0 SMIT14581 TCMID_I_3194 itcm_i_15403 15404 neobudofficide 44257901 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 SMIT08243 TCMID_I_15339 MOL006668 itcm_i_15404 15405 olibanumol,j C[C@H](CC[C@H](O)C(C)(C)O)[C@H]/1CC[C@]4(C)C1=C/C[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT03736 TCMID_I_28532 MOL001291 itcm_i_15405 15406 3,5-di-o-galloyl-4-o-digalloylquinic acid 442676 C1[C@H](C([C@@H](CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT04521 TCMID_I_30914 MOL002236 itcm_i_15406 15407 cyclododecanol 1724-39-6 15595 CHEMBL1872732 C1CCCCCC(CCCCC1)O C1CCCCCC(CCCCC1)O 0 SMIT04969 MOL002784 itcm_i_15407 15408 (s)-2-methylbutyl-4-(4-decyloxybenzylideneamino) 55593-53-8 536416 CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC 2 SMIT11176 MOL010105 itcm_i_15408 15409 (e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one 36700-45-5 6442560 CHEMBL25893 CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT07795 MOL006133 itcm_i_15409 15410 vinyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate C=C[C@@H]2/C1=C(C(=O)OCC1)\[C@H](OC)O[C@H]2O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O 0 SMIT07876 MOL006225 itcm_i_15410 15411 dehydroguggulsterone-m CO/C(C)=C\3C(=O)C[C@@H]4[C@@H]2CC/C1=C/C(=O)/C=C\[C@]1(C)[C@H]2CC[C@]34C 0 SMIT03516 MOL001037 itcm_i_15411 15412 (5s,6s,7s,8r)-2-(2-phenylethyl)-6,7,8-trihydroxy-5,6,7,8-tetrahydro-5-[2-(2-phenylethyl)chromonyl-6-oxy]chromone (ah14) O=c2cc(CCc1ccccc1)oc6c2[C@H](Oc5ccc4oc(CCc3ccccc3)cc(=O)c4c5)[C@@H](O)[C@H](O)[C@H]6O 5 cf_1332 itcm_i_15412 15413 mek 78-93-3 6569 CHEMBL15849 CCC(=O)C CCC(=O)C 0 SMIT06259 MOL004320 itcm_i_15413 15414 kuwanon j 10394786 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=C(C=C(C=C5)O)O)O 4 SMIT13432 MOL012698 itcm_i_15414 15415 glycoside k (periplocae) CO[C@H]5[C@@H](O)[C@@H](C)O[C@@H](O[C@H](C)[C@H]3CC[C@H]4[C@H]2C/C=C\1C[C@@H](O)CC[C@]1(C)[C@@H]2CC[C@]34C)[C@@H]5O[C@@H]7O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]7O 0 cf_5600 itcm_i_15415 15416 α-d-(6-o-4-methyl-3,5-dimethoxycinnamoyl)-glucopyranosyl-(1->2)-β-d-(3-o-sinapoyl)-fructofuranose COc4cc(/C=C/C(=O)OC[C@H]3O[C@@H](O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c4C 2 cf_6021 itcm_i_15416 15417 car-3-ene 13466-78-9 26049 CHEMBL506854 CC1=CCC2C(C1)C2(C)C CC1=CCC2C(C1)C2(C)C 0 SMIT03414 MOL000916 itcm_i_15417 15418 campheoside i SMIT19122 TCMID_I_30726 itcm_i_15418 15419 3-o-(trans-p-coumaroyl)-maslinicacid 11758552 CHEMBL4250573 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C(=O)O 1 SMIT14782 TCMID_I_4170 itcm_i_15419 15420 enhydrin 33880-85-2 5281441 C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C 0 SMIT13814 TCMID_I_6801 MOL013119 itcm_i_15420 15421 bb_nc-0668 470-82-6 2758 CHEMBL485259 CC1(C2CCC(O1)(CC2)C)C CC1(C2CCC(O1)(CC2)C)C 0 SMIT03993 MOL001606 itcm_i_15421 15422 isoglaucanone 1172-78-7 14605585 C[C@]12CCC(=O)[C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5=O)C)C)C)C)C 0 SMIT10250 TCMID_I_26984 MOL009067 itcm_i_15422 15423 daturameteline k CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT12387 MOL011502 itcm_i_15423 15424 asterbatanoside j CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11500 MOL010449 itcm_i_15424 15425 (?-isorotundene 42608204 C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CCC2(CC3=C)C 0 SMIT16080 TCMID_I_11683 itcm_i_15425 15426 myricetin-3-o-beta-d-galactopyranoside 15648-86-9 5491408 CHEMBL462244 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT10885 MOL009801 itcm_i_15426 15427 castasterone 80736-41-0 133534 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O 0 SMIT07043 MOL005258 itcm_i_15427 15428 geissoschizinc acid COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09749 MOL008460 itcm_i_15428 15429 3-methylhex-2-ene 17618-77-8 25402 CCCC(=CC)C CCCC(=CC)C 0 SMIT13084 MOL012313 itcm_i_15429 15430 periplogenin 514-39-6 10574 CHEMBL460768 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O 0 SMIT07383 TCMID_I_16946 MOL005658 itcm_i_15430 15431 hyperin _qt 482-36-0 5281643 CHEMBL251254 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT09294 MOL007953 itcm_i_15431 15432 Β-bulnesene 3772-93-8 12302132 C[C@H]1CCC2=C(CCC(=C(C)C)C[C@@H]12)C CC1CCC2=C(CCC(=C(C)C)CC12)C 0 SMIT07584 MOL005891 itcm_i_15432 15433 ginsenoside-f2 62025-49-4 9918692 CHEMBL1095007 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT08301 MOL006733 itcm_i_15433 15434 (2r)-2-amino-3-(4-aminophenyl)propionic acid 2922-41-0 95174 C1=CC(=CC=C1CC(C(=O)O)N)N C1=CC(=CC=C1CC(C(=O)O)N)N 1 SMIT12533 MOL011662 itcm_i_15434 15435 sipeimine? itcm_i_15435 15436 (±)-threo-n-isobutyl-4,5-dihydroxy-2 e-octaenamide 11447544 CHEMBL571317 CCC[C@H]([C@@H](/C=C/C(=O)NCC(C)C)O)O 0 SMIT15992 TCMID_I_11268 itcm_i_15436 15437 methyl 2,3,4,6-tetra-o-galloyl-beta-d-glucopyranoside 383389 CHEMBL2004962 COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 SMIT19378 TCMID_I_31678 itcm_i_15437 15438 12beta-hydroxylcimigenol,3-o-alpha-l-arabinopyranoside_qt C[C@](C)(O)C1OC27OC1CC[C@@H]2C6(C)C(O)CC35CC34CCC(O)C(C)(C)C4CC[C@@H]5[C@@]6(C)[C@@H]7O 0 SMIT12806 MOL011986 itcm_i_15438 15439 cadala-1(10),3,8-triene 593889 CC1CC2C(C=CC(=C2C=C1)C)C(C)C CC1CC2C(C=CC(=C2C=C1)C)C(C)C 0 SMIT12965 MOL012171 itcm_i_15439 15440 myricetin-3-rutinoside 21577860 CHEMBL3918733 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O 3 SMIT16797 TCMID_I_15177 itcm_i_15440 15441 nevadensin 152743-19-6 160921 CHEMBL312073 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O 3 SMIT05890 MOL003884 itcm_i_15441 15442 20(s)-ginsenoside rg3_qt 14197-60-5 9918693 CHEMBL398412 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT13095 MOL012329 itcm_i_15442 15443 hydrochlorothiazide 58-93-5 3639 itcm_i_15443 15444 4',6,7-trihydroxyisoflavone-6-methylether-7-o-Β-d-xylopyranosyl-(1?)-Β-d-glucopyranoside 100968222 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 SMIT18015 TCMID_I_21735 itcm_i_15444 15445 diosphenol 490-03-9 79023 CC1=C(C(=O)C(CC1)C(C)C)O CC1=C(C(=O)C(CC1)C(C)C)O 0 SMIT06896 TCMID_I_6454 MOL005087 itcm_i_15445 15446 schizandrol 58546-54-6 634470 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 2 SMIT03082 TCMID_I_43268 MOL000488 itcm_i_15446 15447 sanchinan-a 109224-12-6 3086532 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O 0 SMIT08923 MOL007507 itcm_i_15447 15448 dauricumine 11741544 CHEMBL391835 CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC 0 SMIT13628 TCMID_I_32335 MOL012904 itcm_i_15448 15449 3,4-dichloroaniline 95-76-1 7257 CHEMBL1319813 C1=CC(=C(C=C1N)Cl)Cl C1=CC(=C(C=C1N)Cl)Cl 1 SMIT08901 MOL007469 itcm_i_15449 15450 peucedanocoumarin ii 130464-56-1 5434471 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 SMIT17152 TCMID_I_17016 MOL013087 itcm_i_15450 15451 methyl 3-hydroxy-4-methoxybenzoate 6702-50-7 4056967 CHEMBL2252125 COC1=C(C=C(C=C1)C(=O)OC)O COC1=C(C=C(C=C1)C(=O)OC)O 1 SMIT12292 MOL011373 itcm_i_15451 15452 chelerythrine chloride itcm_i_15452 15453 st5330609 19894-99-6 88303 C[C@@]12[C@@H]3C[C@@H](C3(C)C)C[C@@H]1O2 CC1(C2CC1C3(C(C2)O3)C)C 0 SMIT12081 MOL011146 itcm_i_15453 15454 npg 126-30-7 31344 CHEMBL3184801 CC(C)(CO)CO CC(C)(CO)CO 0 SMIT10679 MOL009563 itcm_i_15454 15455 wln: q5q 111-29-5 8105 CHEMBL448289 C(CCO)CCO C(CCO)CCO 0 SMIT08471 MOL006934 itcm_i_15455 15456 6-gingediol-5-acetate 143519-16-8 CCCCCC(CC(CCc1ccc(c(c1)OC)O)O)OC(=O)C 1 SMIT04717 MOL002492 itcm_i_15456 15457 gemin a 16129624 C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O[C@@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C7C(O6)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 cf_6895 TCMID_I_8262 itcm_i_15457 15458 7-hydroxy-2-(4-hydroxyphenyl)-3,5-dimethoxy-chromone 10470863 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)O 3 SMIT10857 MOL009773 itcm_i_15458 15460 2-[(2s,5s)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 34995-77-2 6432254 CHEMBL2252947 C[C@]1(CC[C@H](O1)C(C)(C)O)C=C CC1(CCC(O1)C(C)(C)O)C=C 0 SMIT09729 MOL008437 itcm_i_15460 15461 norlapachol 15297-99-1 231114 CHEMBL374724 CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C 1 SMIT05443 MOL003360 itcm_i_15461 15462 ardisianoside g 932018-33-2 16109776 CHEMBL441703 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)O)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)O)CO9)O)C)C)C)CO)O)O)O)O)O 0 SMIT11987 TCMID_I_26135 MOL011030 itcm_i_15462 15463 muscarine ii 5079496 CHEMBL404094 CC1C(CC(O1)C[N+](C)(C)C)O CC1C(CC(O1)C[N+](C)(C)C)O 0 SMIT16787 TCMID_I_15118 itcm_i_15463 15464 wv 24613-12-5 7009658 CHEMBL39159 CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N CC(C)C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N 2 SMIT04142 MOL001780 itcm_i_15464 15465 2-butyl-2,7-octadien-1-ol 5362707 CCCC/C(=C\CCCC=C)/CO CCCCC(=CCCCC=C)CO 0 SMIT05523 MOL003460 itcm_i_15465 15466 noricarliin SMIT19567 TCMID_I_23987 itcm_i_15466 15467 daturameteloside h C1CC[C@]2([C@@](C1=O)([C@@H]1[C@@H](C[C@@H]2O)[C@@H]2[C@]([C@@H](C1)O)([C@H](CC2)[C@H]([C@H]1OC(=O)C(=C(C1)C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)O SMIT12396 MOL011511 itcm_i_15467 15468 (2s,3r,4s,5s,6r)-2-[4-[[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 14033815 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT10206 MOL009012 itcm_i_15468 15469 4-vinyl-m-xylene 2234-20-0 16694 CC1=CC(=C(C=C1)C=C)C CC1=CC(=C(C=C1)C=C)C 1 SMIT04339 MOL002021 itcm_i_15469 15470 2-methylpenta-1,3-diene 926-54-5 638070 C/C=C/C(=C)C CC=CC(=C)C 0 SMIT08998 MOL007589 itcm_i_15470 15471 genistein 7-o-α-l-rhamnopyranoside-4'-o-[(α-l-rhamnopyranosyl)-(1->2)-β-d-glucopyranoside] C[C@@H]6O[C@@H](Oc5cc(O)c4c(=O)c(c3ccc(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)cc3)coc4c5)[C@H](O)[C@@H](O)[C@H]6O 3 cf_3089 itcm_i_15471 15472 [(2r,3s,4r,5r)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate 13186-20-4 [H][C@@](OC(=O)c1cc(O)c(O)c(O)c1)(C(C=O)C=O)[C@H](O)[C@H](O)COC(=O)c2cc(O)c(O)c(O)c2 2 SMIT09292 MOL007950 itcm_i_15472 15473 6,7-dimethoxy-2-(2-phenylethyl)chromone CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11540 TCMID_I_6282 MOL010495 itcm_i_15473 15474 prolinum 147-85-3 145742 CHEMBL54922 C1C[C@H](NC1)C(=O)O C1CC(NC1)C(=O)O 0 SMIT02741 MOL000061 itcm_i_15474 15475 7-o-methyleriodictyol 51857-11-5 1268276 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O 2 SMIT02885 TCMID_I_14410 MOL000242 itcm_i_15475 15476 phenylpropynoic acid 637-44-5 69475 CHEMBL4059878 C1=CC=C(C=C1)C#CC(=O)O C1=CC=C(C=C1)C#CC(=O)O 1 SMIT11552 MOL010515 itcm_i_15476 15478 5-hydroxy-n-acetyltryptamine itcm_i_15478 15479 zinc01081275 127-41-3 5282108 CHEMBL472877 CC1=CCCC(C1/C=C/C(=O)C)(C)C CC1=CCCC(C1C=CC(=O)C)(C)C 0 SMIT03914 MOL001509 itcm_i_15479 15480 1,2-distearoyl-l-phosphatidic acid 447938 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC 0 SMIT08803 MOL007350 itcm_i_15480 15481 n-decyl glucoside 58846-77-8 62142 CHEMBL1213555 CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O 0 SMIT10091 MOL008878 itcm_i_15481 15482 inosine 58-63-9 135398641 CHEMBL1556 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O 2 cf_2648 TCMID_I_11079 MOL006948 itcm_i_15482 15483 4-(2,6,6-trimethyl-1-cyclohexenl-yl)-3-buten-2-ol COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11355 MOL010296 itcm_i_15483 15484 atratoside c CO[C@H]5C[C@H](O[C@@H]4C/C3=C/C[C@H]2C(=O)[C@@](C)(c1ccoc1C)CC[C@@H]2[C@@]3(C)CC4=O)O[C@H](C)[C@H]5O[C@H]8C[C@@H](OC)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O7)[C@H](C)O8 1 SMIT01284 cf_577 TCMID_I_1995 itcm_i_15484 15485 rheinoside a_qt O=C(O)c4cc(O)c3C(=O)c1c(O)cccc1[C@](O)([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c4 2 SMIT04546 MOL002270 itcm_i_15485 15486 htmf 21763-80-4 152430 CHEMBL226508 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC 3 SMIT05777 MOL003751 itcm_i_15486 15487 creticoside c 53452-34-9 91895329 C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1(CC(CC2(C1C(CC34C2CCC(C3)C(C4)(C)O)O)C)OC5C(C(C(C(O5)CO)O)O)O)C 0 SMIT07985 MOL006344 itcm_i_15487 15488 2,2-dimethyl-3-(4-methyl-4-pentenyl)-cyclopropanecarboxylic acid 74779-63-8 565449 CC(=C)CCCC1C(C1(C)C)C(=O)O CC(=C)CCCC1C(C1(C)C)C(=O)O 0 SMIT05519 MOL003455 itcm_i_15488 15489 isorhamnetin-7-o-beta-d-glucopyranoside COc4cc(c3oc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)cc(O)c2c(=O)c3O)ccc4O 3 SMIT04379 MOL002069 itcm_i_15489 15490 Β-cryptoxanthin 5281235 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C 0 SMIT14803 TCMID_I_4292 itcm_i_15490 15491 lauryl palmitate 42232-29-1 110202 CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC 0 SMIT07516 MOL005810 itcm_i_15491 15492 glabridin 59870-68-7 124052 CHEMBL480477 CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C 2 SMIT06750 TCMID_I_8492 MOL004908 itcm_i_15492 15493 pulmatin 13241-28-6 442731 CHEMBL443804 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O 2 SMIT04616 MOL002360 itcm_i_15493 15494 ginsenoside rh7_qt C/C(C)=C/CCC(C)(O)[C@H]1CCC4(C)C1C(=O)CC3C2(C)CCC(O)C(C)(C)[C@H]2C(O)CC34C 0 SMIT13394 MOL012655 itcm_i_15494 15495 triptonolide 79548-61-1 46176013 CHEMBL4068827 CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2=O)COC4=O)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2=O)COC4=O)C)O 1 SMIT05378 TCMID_I_21999 MOL003280 itcm_i_15495 15496 (3s,5s,9r,10s,13r,14r,17r)-17-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol 5283655 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C 0 SMIT09243 MOL007886 itcm_i_15496 15497 bicyclo[3.3.0]octan-3-one, 7-ethylidene- 564544 CC=C1CC2CC(=O)CC2C1 CC=C1CC2CC(=O)CC2C1 0 SMIT06000 MOL004012 itcm_i_15497 15498 denudadione c 61240-34-4 11110577 C[C@@H]1[C@H]([C@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4 CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4 1 SMIT12921 MOL012121 itcm_i_15498 15499 methyl 12-tridecynoate 56909-01-4 554090 COC(=O)CCCCCCCCCCC#C COC(=O)CCCCCCCCCCC#C 0 SMIT13594 MOL012868 itcm_i_15499 15500 danthron methyl derivative 5539-66-2 620286 CHEMBL254888 COC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC=C3O COC1=CC=CC2=C1C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT07807 MOL006146 itcm_i_15500 15501 (5r,6r,7s,8r)-2-(2-phenylethyl)-5e',6a,7e,8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone (ah16) 23258903 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)O 2 SMIT19424 TCMID_I_31786 itcm_i_15501 15502 l-quebrachitol 642-38-6 151108 CHEMBL501109 COC1[C@@H]([C@H](C([C@@H]([C@H]1O)O)O)O)O COC1C(C(C(C(C1O)O)O)O)O 0 cf_183 TCMID_I_18289 itcm_i_15502 15503 benzpinacol 464-72-2 94766 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O 4 SMIT11608 MOL010582 itcm_i_15503 15504 (1s,5s)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane 87-41-5|2437-95-8|3387-41-5|10408-16-9 11051711 CC(C)[C@@]12CCC(=C)[C@@H]1C2 0 SMIT02907 MOL000268 itcm_i_15504 15505 (-)-thebaine 408120 CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC 1 SMIT18315 TCMID_I_23183 itcm_i_15505 15506 wln: q1r 100-51-6 244 CHEMBL720 C1=CC=C(C=C1)CO C1=CC=C(C=C1)CO 1 SMIT03774 MOL001335 itcm_i_15506 15507 azelex 123-99-9 2266 CHEMBL1238 C(CCCC(=O)O)CCCC(=O)O C(CCCC(=O)O)CCCC(=O)O 0 SMIT03757 MOL001314 itcm_i_15507 15508 2h-pyran-5-carboxylic acid, 4-(2,2-dimethoxyethyl)-3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-, methyl ester, (2s,3r,4s)- 77988-07-9 157140 CHEMBL464473 COC(C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C)OC COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC 0 SMIT05159 MOL003015 itcm_i_15508 15509 (+)-selina-3,11-dian-9-one SMIT19470 TCMID_I_31931 itcm_i_15509 15510 (1r,4e,7e,11r)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 19888-33-6 101297586 C/C/1=C/CC[C@@]2([C@H](O2)CC(/C=C\C1)(C)C)C CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C 0 SMIT06221 MOL004275 itcm_i_15510 15512 [(2r,5s)-5-(hydroxymethyl)oxolan-2-yl]methanol 2144-40-3 12886254 C1C[C@H](O[C@H]1CO)CO C1CC(OC1CO)CO 0 SMIT08669 MOL007184 itcm_i_15512 15513 chloranthalactone a, b SMIT18477 TCMID_I_23947 itcm_i_15513 15514 2,4-thtrahydroxychalcone SMIT02459 TCMID_I_24336 itcm_i_15514 15516 pdsp1_000624 298-45-3 23928169 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=C(C=C5)OC)O)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3 2 SMIT03307 MOL000781 itcm_i_15516 15517 (1r,2r)-1,2-diphenylethylenediamine 35132-20-8 2724998 CHEMBL381340 C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)N)N C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N 2 SMIT12426 MOL011545 itcm_i_15517 15518 cuscohygrine 454-14-8 1201543 CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C CN1CCCC1CC(=O)CC2CCCN2C 0 SMIT12364 TCMID_I_4416 MOL011479 itcm_i_15518 15519 cymol 99-87-6 7463 CHEMBL442915 CC1=CC=C(C=C1)C(C)C CC1=CC=C(C=C1)C(C)C 1 SMIT02786 TCMID_I_38783 MOL000117 itcm_i_15519 15520 neohesperidin 13241-33-3 442439 CHEMBL506398 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 2 SMIT07663 TCMID_I_15396 MOL005980|MOL013383 itcm_i_15520 15521 machilin f 13844301 C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 2 SMIT16388 TCMID_I_13286 itcm_i_15521 15522 beta-sitosterol 3-o-glucoside 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02765 TCMID_I_26936 MOL000087 itcm_i_15522 15523 anhydrocinnzeylanol 73099741 CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)C)O)O)C)O 0 SMIT14313 cf_2687 TCMID_I_1264 itcm_i_15523 15524 mukurozioside ia 103001-37-2 101614953 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC/C=C(\C)/CC/C=C(\C)/CCC[C@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC=C(C)CCC=C(C)CCCC(C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O)O)O 0 SMIT11404 TCMID_I_15021 MOL010348 itcm_i_15524 15525 1,2-dibenzoylethane 495-71-6 136322 CHEMBL4215633 C1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=CC=C2 2 SMIT11584 MOL010555 itcm_i_15525 15526 7Β,18,20,26-tetrahydroxy-20(s)-24e-dammaragonene-3-o-Α-l-(3'-acetyl)-arabinopyranose-(l-2)-Β-d-glucopyranoside COC(=O)[C@@]1(O)/C(OC)=C\C(=O)[C@]1(O)c3oc2cc(OC)cc(O)c2c(=O)c3OC 2 SMIT11369 MOL010310 itcm_i_15526 15527 5-[(e)-5-(3-furyl)-2-methyl-pent-2-enyl]-2,3-dimethoxy-p-benzoquinone 94805-71-7 6438590 C/C(=C/CCC1=COC=C1)/CC2=CC(=O)C(=C(C2=O)OC)OC CC(=CCCC1=COC=C1)CC2=CC(=O)C(=C(C2=O)OC)OC 1 SMIT09113 MOL007734 itcm_i_15527 15528 dbp 84-74-2 3026 CHEMBL272485 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1 SMIT03221 MOL000676 itcm_i_15528 15529 wln: 4ovr 136-60-7 8698 CHEMBL1868953 CCCCOC(=O)C1=CC=CC=C1 CCCCOC(=O)C1=CC=CC=C1 1 SMIT06681 MOL004832 itcm_i_15529 15530 1,8-bis(hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol C1=CC(=CC=C1CC1=C2C(=CC=C1O)C1=C(C=C(C(=C1C=C2)CC1=CC=C(C=C1)O)O)OC)O SMIT07466 MOL005754 itcm_i_15530 15531 latifoloside d_qt 194660-83-8 CC5=[C+](C)(O)C4/C3=C/CC1C(CCC2C(C)(C)[C@@H](O)CC[C@]12C)[C@]3(C)CCC4(C(=O)O)CC5 0 SMIT08151 MOL006547 itcm_i_15531 15532 dimethyl l-malate 70681-41-3 11062697 COC(=O)C[C@H](C(=O)OC)O COC(=O)CC(C(=O)OC)O 0 SMIT02915 MOL000281 itcm_i_15532 15533 3-[[(2r,3r,5r,6s)-3,5-dihydroxy-6-(1h-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid 641608 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@H](C(=O)[C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O 2 SMIT04103 MOL001734 itcm_i_15533 15534 sophoraflavoside iv_qt 147666-63-5 CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(CC(OC9OCC(O)C(O)C9OC%10C(O)OC(CO)C(O)C%10O)C8(C)CCC67C)C(O)=O)C4(C)CO)C(O)=O)C(O)C(O)C1O 0 SMIT08226 MOL006645 itcm_i_15534 15535 zedoalactone b 15226640 CHEMBL2386514 CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@](C=C2OC1=O)(C)O)O)(C)O CC1=C2CC3C(CCC3(C(C=C2OC1=O)(C)O)O)(C)O 0 SMIT06248 TCMID_I_22962 MOL004306 itcm_i_15535 15536 2,6-nonadienol 5820-89-3 5320191 CC/C=C/CC/C=C/CO CCC=CCCC=CCO 0 SMIT16882 TCMID_I_15670 MOL008386 itcm_i_15536 15537 oxystemoninine 102575927 CC[C@H]1[C@H]2[C@@H](CCCN3[C@H]2CC=C3[C@@H]4C[C@@H](C(=O)O4)C)O[C@]15[C@@H]([C@H](C(=O)O5)C)O CCC1C2C(CCCN3C2CC=C3C4CC(C(=O)O4)C)OC15C(C(C(=O)O5)C)O 0 SMIT10541 TCMID_I_26207 MOL009409 itcm_i_15537 15538 nonacosane 630-03-5 12409 CHEMBL428955 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 SMIT03097 TCMID_I_15651 MOL000514 itcm_i_15538 15539 (+)-1-hydroxypinoresinol-4',4''-di-o-Β-d-glu-copyranoside 21633110 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 SMIT15901 TCMID_I_10652 itcm_i_15539 15540 l-2-hydroxydecanoic acid 37639-46-6 5312797 CCCCCCCC[C@@H](C(=O)O)O CCCCCCCCC(C(=O)O)O 0 SMIT05524 MOL003461 itcm_i_15540 15541 phosphatidyl-l-serine 51446-62-9 6323481 CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N 0 SMIT12332 MOL011431 itcm_i_15541 15542 chebi:42362 3891-98-3 444108 C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC=C(C)CCC=C(C)CCC=C(C)C 0 SMIT13331 MOL012587 itcm_i_15542 15543 angusifolin b COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT10395 MOL009235 itcm_i_15543 15544 hexyl valerate 1117-59-5 70694 CCCCCCOC(=O)CCCC CCCCCCOC(=O)CCCC 0 SMIT09968 MOL008733 itcm_i_15544 15545 hydroxyindirubin O=c2[nH]c1ccccc1c2=c4[nH]c3cc(O)ccc3c4=O 2 SMIT04132 MOL001767 itcm_i_15545 15546 11-deoxymogroside ? [C@@H]12[C@]([C@]3(C(=CC2)C([C@H](CC3)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)C)(CC[C@]2([C@]1(CC[C@@H]2[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]([C@@H]([C@H]1O)O)O)C(C)(C)O)C)C)C)C SMIT11135 MOL010064 itcm_i_15546 15547 kakkatin 57960-04-0 21676194 COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O 3 SMIT12645 MOL011793 itcm_i_15547 15548 goshuyicacid 5312409 CCCCC/C=C\C/C=C\CCCC(=O)O 0 SMIT15670 TCMID_I_8955 itcm_i_15548 15549 neoketose SMIT02208 TCMID_I_24609 itcm_i_15549 15550 desgalactotigonin7 C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09023 MOL007625 itcm_i_15550 15551 berchemiasideb CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09718 MOL008425 itcm_i_15551 15552 wine ether 123-29-5 31251 CHEMBL3187336 CCCCCCCCC(=O)OCC CCCCCCCCC(=O)OCC 0 SMIT09996 MOL008771 itcm_i_15552 15553 20-o-(decanoyl)ingenol 44575955 CHEMBL485848 CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C CCCCCCCCCC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C 0 SMIT14928 TCMID_I_4837 itcm_i_15553 15554 6-methoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-coumarin 18309-73-4 10994544 COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O 2 SMIT12043 MOL011094 itcm_i_15554 15555 dichotomide,ii C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09073 TCMID_I_29038 MOL007693 itcm_i_15555 15556 wilforzine 5315315 CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4C(C(C5(C(C([C@@H]([C@]([C@]5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)O)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT05373 cf_7111 TCMID_I_22674 MOL003270 itcm_i_15556 15557 stearic acid 1957/11/4 5281 CHEMBL46403 CCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCC(=O)O 0 SMIT02647 TCMID_I_20264 MOL000860 itcm_i_15557 15558 2,5-dimethylpyrazole 694-48-4 79096 CC1=NN(C=C1)C CC1=NN(C=C1)C 1 SMIT11745 MOL010749 itcm_i_15558 15560 (6s)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene 5951-67-7 80048 CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C CC(C)C1=CC(=C(C)C)CCC1(C)C=C 0 SMIT06016 MOL004031 itcm_i_15560 15561 (2s)-2-amyl-2-methyl-oxirane 53907-75-8 559073 CCCCCC1(CO1)C CCCCCC1(CO1)C 0 SMIT13842 MOL013150 itcm_i_15561 15562 coryneine chloride 3085010 CHEMBL69925 C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-] 1 SMIT01892 TCMID_I_23791 itcm_i_15562 15563 ligusinenoside a 102469261 COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O 1 SMIT12630 MOL011778 itcm_i_15563 15564 (1s,2r,4r)-2-methyl-3-methylene-2-(4-methylpent-3-enyl)norbornane 10889018 CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)C 0 SMIT08964 MOL007554 itcm_i_15564 15565 delta-amyrone 20248-08-2 14079468 C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C 0 SMIT04372 MOL002060 itcm_i_15565 15566 erythrosyringoylglycerol 8-o-Β-d-glucoside COc2cc([C@@H](O)C(CO)O[C@@H]1OC(O)C(O)C(O)C1O)cc(OC)c2O 1 SMIT13717 MOL013010 itcm_i_15566 15568 farnesyl acetate 29548-30-9 94403 CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C 0 SMIT13333 TCMID_I_7734 MOL012589 itcm_i_15568 15569 cuneataside a 11688229 C1[C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O 1 SMIT14820 TCMID_I_4361 itcm_i_15569 15570 3β-{o-α-l-rhamnopyranosyl-(1->4)-o-α-l-rhamnopyranosyl-(1->4)-[o-α-l-rham-nopyranosyl-(1->2)-o-β-d-glucopyranosyl(1->4)-o-β-d-glucuronopyranosyl]}-16α-hydroxy-13β, 28-epoxyoleanane CCC(=O)[C@H]7O[C@@H](O[C@H]6CC[C@@]1(C)[C@@H](CC[C@]4(C)[C@@H]1CC[C@]35OCC2(CCC(C)(C)C[C@H]23)[C@H](O)C[C@@]45C)C6(C)C)[C@H](O)[C@@H](O)C7OC8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O[C@@H]%11O[C@@H](C)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9C)[C@@H](O)[C@H]%10O)[C@@H](O)[C@H]%11O 0 cf_1573 itcm_i_15570 15571 6-[(3s,5r)-1-methyl-5-methylol-3-piperidyl]-2-pyridone 1135-66-6 11127402 CHEMBL3183415 CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C CC1(CCC=C2C13CCC(C3)C2(C)C)C 0 SMIT06037 MOL004055 itcm_i_15571 15572 isodelphinine 1357-96-6 102146471 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)[C@H]([C@@H]1O)OC)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)C(C1O)OC)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC 1 SMIT16024 TCMID_I_11370 itcm_i_15572 15573 gmeloiuran 156117 C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)C1=O)C(C)C 1 SMIT01766 TCMID_I_23480 itcm_i_15573 15574 methyl 3,3,6-tri-o-galloyl-beta-d-glucopyranoside C1(=C(C=C(C=C1O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O SMIT19381 TCMID_I_31687 MOL004022 itcm_i_15574 15575 chloranoside a O[C@@]1([C@@H]2[C@H]([C@]3([C@H]1CC1=C(C(=O)OC1=C3)C)C)C2)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO SMIT09124 MOL007746 itcm_i_15575 15576 triptofordin f1 5322131 CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 2 SMIT05349 cf_7080 TCMID_I_21989 MOL003238 itcm_i_15576 15577 6-c-arabinopyranosyl-8-c-glucopyranosyl-5,7-dihydroxyflavone O=c4cc(c1ccccc1)oc5c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c45 3 SMIT14345 cf_3145 TCMID_I_1568 itcm_i_15577 15578 ginsenoside-rg3 12901617 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT07117 MOL005342 itcm_i_15578 15580 heracleifolinoside f CC(CC(=O)[C@@H](O)C(C)(C)O[C@@H]2OC(CO[C@@H]1OCC(O)C(O)C1O)C(O)C(O)C2O)C6C(=O)C(O)C7(C)/C4=C/C[C@@H]3C(C)(C)C(O)CCC35CC45CCC67 0 SMIT12852 MOL012038 itcm_i_15580 15581 dihydronepetalactone 21950-33-4 519465 CC1CCC2C1C(=O)OCC2C CC1CCC2C1C(=O)OCC2C 0 SMIT01213 TCMID_I_5679 MOL000744 itcm_i_15581 15582 methylphedrine SMIT18737 TCMID_I_24943 itcm_i_15582 15583 tbl 5373-42-2 21470 CHEMBL507100 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC 4 SMIT10029 MOL008806 itcm_i_15583 15584 4-hydroxy-1-(2-nitroethyl)benene-4-0-(6'-0-Β-d-xylopyranosy)-Β-d-glucopyranoside C[C@H]6C5/C3=C/CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]24CC34CCC5(C(=O)O)CCC6(C)C 0 SMIT12279 MOL011360 itcm_i_15584 15585 2-methyl-5-ethyloctane 62016-18-6 537332 CCCC(CC)CCC(C)C CCCC(CC)CCC(C)C 0 SMIT10729 MOL009629 itcm_i_15585 15586 ginsenoside-f3_qt 62025-50-7 46887678 CHEMBL1095004 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C 0 SMIT13403 MOL012664 itcm_i_15586 15587 2-methylpropanedioic acid itcm_i_15587 15588 pregomisin 66280-26-0 181796 CHEMBL1081697 C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O 2 cf_5427 TCMID_I_17792 itcm_i_15588 15589 gr 118-00-3 135398635 CHEMBL375655 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N 2 SMIT08492 MOL006961 itcm_i_15589 15590 rubilactone 142182-54-5 132415 CHEMBL502634 COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O 3 SMIT07831 TCMID_I_19016 MOL006172 itcm_i_15590 15591 (4as,6ar,6as,6br,8ar,10s,12ar,14br)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 7518-22-1 10079497 CHEMBL1773982 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT07088 MOL005310 itcm_i_15591 15592 ochnaflavone 50276-96-5 5492110 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 SMIT05153 TCMID_I_27755 MOL003009 itcm_i_15592 15593 quinquenoside f1 131752636 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CCC(C(C)(C)O)O)O)C)O)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CCC(C(C)(C)O)O)O)C)O)C)C 0 SMIT17410 cf_5468 TCMID_I_18430 itcm_i_15593 15594 euscaphic acid 3,4-monoacetonide 53155-25-2 471426 CHEMBL239075 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O 0 SMIT01011 TCMID_I_25731 MOL008620 itcm_i_15594 15595 triglochinin_qt 28876-11-1 5281124 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O C(C1C(C(C(C(O1)OC(=C(CC(=O)O)C=CC(=O)O)C#N)O)O)O)O 0 SMIT10313 MOL009140 itcm_i_15595 15596 Βetaine 107-43-7 247 CHEMBL1182 C[N+](C)(C)CC(=O)[O-] 0 SMIT14463 TCMID_I_2318 itcm_i_15596 15597 25β-spirosta-3,5-diene C[C@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@H]3C/C=C\2/C=C\CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]5[C@@H]6C 0 cf_2966 TCMID_I_20192 itcm_i_15597 15598 2-(prop-2-enoytoxy)tetradecane CO[C@H]2C[C+]13(O)C[C@@H](C(=O)C[C@]1(C)O2)C3CO 0 SMIT09635 MOL008328 itcm_i_15598 15599 k-strophanthoside 33279-57-1 20055295 CHEMBL538442 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O 0 SMIT05907 MOL003905 itcm_i_15599 15600 swermirin 93236-37-4 C/C=C(C=O)/C1=C(C=O)/C(=O)OCC1 0 SMIT09300 MOL007959 itcm_i_15600 15601 3'-methoxydaidzein 21913-98-4 5319422 CHEMBL450602 COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 SMIT05106 TCMID_I_13894 MOL002959 itcm_i_15601 15602 cis-5-hydroxy-p-menth-1(6)-en-2-one 6429208 CC1=C[C@H]([C@H](CC1=O)C(C)C)O CC1=CC(C(CC1=O)C(C)C)O 0 SMIT03696 MOL001248 itcm_i_15602 15603 dichotomine d 11221150 CHEMBL513088 CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@H](CO)O CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C(CO)O 3 SMIT15035 TCMID_I_5424 itcm_i_15603 15604 ginsenoside-rg4_qt 126223-28-7 102004835 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5/C(=C\CC=C(C)C)/C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=CCC=C(C)C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13405 MOL012666 itcm_i_15604 15605 (2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-ol 75775-36-9 11210164 CHEMBL3358859 COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O 2 SMIT05384 MOL003287 itcm_i_15605 15606 (2s,2's,3r,3'r,4r,4'r,5r,5'r)-2,2'-(((2r,3r,4r,5r,6r)-2-(((2s,3r,4r,5r,6r)-2,4-dihydroxy-6-(((2as,4r,6as,6bs,8as,8bs,9s,10r,11ar,12ar,12br)-10-methoxy-6a,8a,9-trimethyl-10-((r)-3-(((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyra COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09830 MOL008561|MOL008562 itcm_i_15606 15607 auraptenol 1221-43-8 13343541 CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 SMIT05640 TCMID_I_25991 MOL003592 itcm_i_15607 15608 viv 21590 14985 CHEMBL47 CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 1 SMIT04959 MOL002771 itcm_i_15608 15609 l-epicatechin itcm_i_15609 15610 (2as,2'r,5'r,6as,6bs,8as,8br,9s,11ar,12ar,12br)-5',6a,8a,9-tetramethylicosahydro-1h-spiro[pentaleno[2,1-a]phenanthrene-10,2'-pyran]-8(2h)-one C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT09829 MOL008560 itcm_i_15610 15611 dioctadecanoylphosphatidylserine 51446-62-9 9547096 CHEMBL4297669 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC 0 SMIT11830 MOL010853 itcm_i_15611 15612 dulcioic acid 78516-69-5 101051955 C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O 0 cf_7047 TCMID_I_27108 itcm_i_15612 15613 2-cyclopropylidene-1,7,7-trimethylbicyclo[2,2,1]heptane CC3C[C@@H]2C/C(=C/1CC1)C4(C)C2C34C 0 SMIT13079 MOL012308 itcm_i_15613 15614 vitamin e-gamma COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11341 MOL010282 itcm_i_15614 15615 1,3-propanedithiol 109-80-8 8013 C(CS)CS C(CS)CS 0 SMIT09006 MOL007603 itcm_i_15615 15616 (-)-pulegone 3391-90-0 638012 CHEMBL366136 C[C@H]1CCC(=C(C)C)C(=O)C1 CC1CCC(=C(C)C)C(=O)C1 0 SMIT07305 MOL005563 itcm_i_15616 15618 (1r,4ar,7r,8ar)-7-isopropenyl-1,4a-dimethyl-1-decalinol 16641-47-7 15560330 CHEMBL505457 CC(=C)[C@@H]1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O)C CC(=C)C1CCC2(CCCC(C2C1)(C)O)C 0 SMIT10487 MOL009343 itcm_i_15618 15619 (3s,4ar,6ar,6ar,6br,8s,8as,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1h-picene-3,8-diol 20554-95-4 122856 C[C@H]1[C@H]2[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C 0 SMIT12671 MOL011820 itcm_i_15619 15620 fallacinol 569-05-1 3083633 COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO 2 SMIT13959 TCMID_I_7709 MOL013286 itcm_i_15620 15621 ilekudinoside h 21635828 CHEMBL509740 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@H](CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O 0 SMIT08113 TCMID_I_10976 MOL006508 itcm_i_15621 15623 cedren-13-ol, 8- 18319-35-2 CCCCCCCC(N)C[C@H](O)CC 0 SMIT07589 MOL005896 itcm_i_15623 15624 genop 490-79-9 3469 CHEMBL1461 C1=CC(=C(C=C1O)C(=O)O)O C1=CC(=C(C=C1O)C(=O)O)O 1 SMIT05301 MOL003178 itcm_i_15624 15625 7,8-didehydrocimigenol-3-o-Β-d-xyloside CC6C[C@H]8CC7(C[C@@]5(C)/C3=C/C[C@@H]2C(C)(C)C(O[C@H]1OCC(O)C(O)C1O)CCC24C[C@@]34CCC5(C)[C@@H]67)OC8C(C)(C)O 0 SMIT12837 MOL012022 itcm_i_15625 15626 (-)-neoarctin b 155969-67-8 3083466 COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC 4 SMIT09529 MOL008212 itcm_i_15626 15627 epxyguaine 101910434 C[C@H]1CC[C@H](C[C@@]23[C@@]1(O2)CC[C@@H]3C)C(=C)C 0 SMIT19186 TCMID_I_30951 itcm_i_15627 15628 methyl decenoate 29972-79-0 543920 COC(=O)CCCCCCCCCC=C COC(=O)CCCCCCCCCC=C 0 SMIT10927 MOL009845 itcm_i_15628 15629 2-phenyl-1h-isoquinoline 5320529 C1C2=CC=CC=C2C=CN1C3=CC=CC=C3 C1C2=CC=CC=C2C=CN1C3=CC=CC=C3 2 SMIT13743 MOL013038 itcm_i_15629 15630 hexadecanolide 109-29-5 7984 CHEMBL3189021 C1CCCCCCCC(=O)OCCCCCCC1 C1CCCCCCCC(=O)OCCCCCCC1 0 SMIT07186 MOL005426 itcm_i_15630 15631 prunetin 552-59-0 5281804 CHEMBL491174 COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O 3 SMIT03080 TCMID_I_17987 MOL000486 itcm_i_15631 15632 (3r)-3-hydroxy-5-phenyl-valeric acid CC6(C)OC(C(=O)O)(C1CCC23C1CC[C@H]4C2[C@]3(C)CCC5C(C)(C)[C@@H](O)CC[C@]45C)C[C@H](O)[C@@H]6O 0 SMIT07854 MOL006197 itcm_i_15632 15633 chanoclavine 2390-99-0 5281381 C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)CO 2 SMIT07045 TCMID_I_3477 MOL005260 itcm_i_15633 15634 1-methyl-5-isopropenyl cyclohexene 1461-27-4 12304570 CC1=CCC[C@H](C1)C(=C)C CC1=CCCC(C1)C(=C)C 0 SMIT08896 MOL007464 itcm_i_15634 15635 tripchlorolide 132368-08-2 159588 CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)Cl)O 0 SMIT05310 cf_7064 TCMID_I_21970 MOL003188 itcm_i_15635 15636 d-alpha-pipecoline 109-05-7 7974 CHEMBL21454 CC1CCCCN1 CC1CCCCN1 0 SMIT19439 TCMID_I_31817 itcm_i_15636 15637 verticine-n-oxide C[C@H]6CC[C@H]5[C@@](C)(O)[C@H]4CC[C@@H]1[C@@H](C[C@H]3[C@H]1C[C@H](O)[C@H]2C[C@@H](O)CC[C@@]23C)[C@@H]4C[N@+]5(O)C6 0 SMIT18162 cf_6104 TCMID_I_22415 itcm_i_15637 15638 pterosin f 34175-98-9 134978 CC1CC2=C(C1=O)C(=C(C(=C2)C)CCCl)C CC1CC2=C(C1=O)C(=C(C(=C2)C)CCCl)C 1 SMIT07991 TCMID_I_18123 MOL006350 itcm_i_15638 15639 neokadsuranin 163660-06-8 44575997 CHEMBL485477 C[C@@H]1[C@@H]([C@H]2C3=CC(=C(C(=C3C4=C(C5=C(C=C4[C@@H]1O2)OCO5)OC)OC)OC)OC)C CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C 2 SMIT10380 TCMID_I_15414 MOL009220|MOL010569 itcm_i_15639 15640 (3as,5r,8as,9as)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3ah-benzo[f]benzofuran-2-one 546-43-0 72724 CHEMBL136356 C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C 0 SMIT11803 MOL010818 itcm_i_15640 15641 hexitol 45007-61-2 453 CHEMBL16105 C(C(C(C(C(CO)O)O)O)O)O C(C(C(C(C(CO)O)O)O)O)O 0 SMIT13746 TCMID_I_33101 MOL013041 itcm_i_15641 15642 16-heptadecenal 557527 C=CCCCCCCCCCCCCCCC=O C=CCCCCCCCCCCCCCCC=O 0 SMIT07646 MOL005962 itcm_i_15642 15643 c. sinensis SMIT18664 TCMID_I_24611 itcm_i_15643 15644 bianfugenine 88142-60-3 137399 CHEMBL4214251 COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O 3 SMIT13634 TCMID_I_2345 MOL012912 itcm_i_15644 15645 macrostemonoside d 143049-27-8 197481 C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)C7(C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O)C)C)C)OC1 0 cf_5648 TCMID_I_13322 MOL007638 itcm_i_15645 15646 6-o-e-feruloylajugol_qt COc3cc(/C=C/C(=O)O[C@@H]1CC(C)(O)C2[C@H](O)O/C=C\[C@@H]12)ccc3O 1 SMIT03305 MOL000779 itcm_i_15646 15647 andropanoside 82209-72-1 44575270 CHEMBL482237 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O 0 SMIT09547 MOL008231 itcm_i_15647 15648 3-methyl-tridecane 6418-41-3 110848 CCCCCCCCCCC(C)CC CCCCCCCCCCC(C)CC 0 SMIT10900 TCMID_I_27810 MOL009817 itcm_i_15648 15649 aloeemodin-Ω-o-Β-d-glucopyranoside 147295 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT14254 TCMID_I_970 itcm_i_15649 15650 ginsenoside rs-9 C/C(C)=C/CCC(C)(O)[C@H]1CCC5(C)[C@H]1C(O)CC4C3(C)CCC(O[C@@H]2CC(COC(C)=O)C(O)C(O)C2O)C(C)(C)[C@H]3CCC45C 0 SMIT13399 MOL012660 itcm_i_15650 15651 3-furaldehyde 498-60-2 10351 CHEMBL2228160 C1=COC=C1C=O C1=COC=C1C=O 1 SMIT05987 TCMID_I_37527 MOL003997 itcm_i_15651 15652 (e)-4-[(4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one 50281-38-4 11127505 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=O)C CC1=C(C(CC(C1)O)(C)C)C=CC(=O)C 0 SMIT05532 MOL003469 itcm_i_15652 15653 magnolignan h 138591-12-5 373767 CHEMBL1988793 C=CCC1=CC=C(C=C1)OC2=C(C3=C([C@@H]([C@@H](O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O C=CCC1=CC=C(C=C1)OC2=C(C3=C(C(C(O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O 4 cf_7150 TCMID_I_13378 itcm_i_15653 15654 1,1alpha,4,5,6,7,7alpha,7beta-octahydro-1,1,7,7alpha-tetramethyl-2h-cyclopropa (alpha)-naphthalen-2-one 12305213 CHEMBL499142 C[C@H]1CCCC2=CC(=O)[C@H]3[C@@H]([C@]12C)C3(C)C 0 SMIT10143 MOL008942 itcm_i_15654 15655 28-deglucosyl achyranthoside d methyl ester COC(=O)CO[C@H](OC6C(O)C(C(=O)OC)OC(O[C@H]5CCC4(C)C3C/C=C\2CC1CC(C)(C)CCC1(C(=O)O)CCC2(C)C3(C)CC[C@H]4C5(C)C)C6O[C@@H]7OC(CO)C(O)C(O)C7O)C(O)C(=O)OC 0 SMIT13206 MOL012457 itcm_i_15655 15656 cryptocapsin 7044-42-0 14515709 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C 0 SMIT09932 MOL008693 itcm_i_15656 15657 gingerglycolipid a_qt 145937-22-0 10349562 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O 0 SMIT04691 MOL002462 itcm_i_15657 15658 2,4-dimethylthiophene 638-00-6 34296 CC1=CC(=CS1)C CC1=CC(=CS1)C 1 SMIT09011 MOL007608 itcm_i_15658 15659 sibiricoside b 128741-17-3 46173929 CC1CC(C2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1)O CC1CC(C2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1)O 0 SMIT10846 MOL009761 itcm_i_15659 15660 araloside a 7518-22-1 10079497 CHEMBL1773982 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT07087 TCMID_I_1608 MOL005309 itcm_i_15660 15661 thz 95-16-9 7222 CHEMBL510309 C1=CC=C2C(=C1)N=CS2 C1=CC=C2C(=C1)N=CS2 2 SMIT04965 MOL002778 itcm_i_15661 15662 7, 8-dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1( 2h ) -one 6831-17-0 165536 CHEMBL512374 C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C CC1CCCC2=CC(=O)C3C(C12C)C3(C)C 0 SMIT09612 MOL008304 itcm_i_15662 15663 trans-p-hydroxyphenylethanol-p-Β-coumarate CC6(C)CC[C@]5(C(=O)O)CCC14CC13CCC2[C@](C)(C(=O)O)[C@@H](O)CCC2(C(=O)O)C3C/C=C4/C5C6 0 SMIT12355 MOL011469 itcm_i_15663 15664 25-o-acetyl-7,8-didehydrocimigenol-3-Β-d-xyloside_qt CC(=O)O[C@@](C)(C)C1OC27O[C@@H]1CC(C)[C@@H]2C6(C)CCC35CC34CCC(O)C(C)(C)[C@H]4C/C=C5/C6(C)C7O 0 SMIT12823 MOL012006 itcm_i_15664 15666 glauvent 475-81-0 16754 CHEMBL228082 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC 2 SMIT06172 MOL004211 itcm_i_15666 15667 deglucose chikusetsusaponin iva CC6(C)CCC5(C(=O)O)CCC4(C)/C(=C\CC3[C@@]2(C)CC[C@H](OC1OC(C(=O)O)C(O)C(O)C1O)C(C)(C)[C@@H]2CCC34C)[C@@H]5C6 0 SMIT13261 MOL012512 itcm_i_15667 15668 methylglycyrrhetate 102135 CHEMBL1271483 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)OC 0 SMIT16633 TCMID_I_14466 itcm_i_15668 15669 serine TCMID_I_33343 itcm_i_15669 15670 trilaurin 538-24-9 10851 CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC 0 SMIT11421 MOL010365 itcm_i_15670 15671 pinoresinol 487-36-5 73399 CHEMBL260183 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT04195 TCMID_I_24714 MOL001842 itcm_i_15671 15672 jatamansinol 5325-40-6 600670 CHEMBL503137 CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C 2 SMIT16110 TCMID_I_11832 itcm_i_15672 15673 6,8-dihydroxy-7-methoxyxanthone 87339-74-0 5316798 CHEMBL3093489 COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O 3 SMIT13956 MOL013281 itcm_i_15673 15674 suberogorgin 110043-85-1 176150 C[C@@H]1CC(=O)C23[C@H]1CC[C@]2(C=C([C@H]3C)C(=O)O)C CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C 0 SMIT09473 TCMID_I_20424 MOL008148 itcm_i_15674 15675 octyl butyrate 110-39-4 61030 CCCCCCCCOC(=O)CCC CCCCCCCCOC(=O)CCC 0 SMIT06926 MOL005124 itcm_i_15675 15676 [(2s,3s,4r,5r)-2-[(2r,3r,4s,5s,6r)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 11658052 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O 3 SMIT13816 MOL013121 itcm_i_15676 15677 1-acetyl-beta-carboline 50892-83-6 638667 CHEMBL1682931 CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 3 SMIT04451 TCMID_I_25187 MOL002150 itcm_i_15677 15678 stigmasta-7, 22-dien-3-one SMIT18712 TCMID_I_24863 itcm_i_15678 15679 polyporoid,a C=C4/C=C/1[C@H](CCC2(C)C3[C@H](C[C@@]12O)OC([C@@H](O)[C@@H](C)C(C)C)[C@]3(C)O)[C@@]5(C)C[C@H](O)[C@H](O)C[C@@H]45 0 SMIT03325 TCMID_I_29289 MOL000806 itcm_i_15679 15680 urc 69-93-2 1175 CHEMBL792 C12=C(NC(=O)N1)NC(=O)NC2=O C12=C(NC(=O)N1)NC(=O)NC2=O 2 SMIT10836 MOL009750 itcm_i_15680 15681 11-demethoxymyrtoidine 100978883 CC(=O)N1[C@H]2[C@@H]3COC4=C([C@@H]3C[C@@H]5C2(CCN5C)C6=CC=CC=C61)C(=O)OC4 CC(=O)N1C2C3COC4=C(C3CC5C2(CCN5C)C6=CC=CC=C61)C(=O)OC4 1 cf_4068 TCMID_I_5049 itcm_i_15681 15682 kuwanon a 62949-77-3 44258296 CHEMBL1770312 CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)C CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)C 3 SMIT13425 TCMID_I_12376 MOL012690 itcm_i_15682 15685 glaucogenin c3-o-Β-d-cymaropyranosyl-(1?)-Α-l-diginopyranosyl-(1?)-Β-d-thevetopyranoside 102195445 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)O)O[C@H]4CC[C@@]5([C@H]6CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC(=O)[C@@H]6CC=C5C4)C)C)C)C)OC)O 0 SMIT15599 TCMID_I_8519 itcm_i_15685 15686 pachyman 51052-65-4 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0 SMIT00025 TCMID_I_25161 MOL000288 itcm_i_15686 15687 3-isopropyl-6-isobutyl-2,5-dioxopiperazine 124350909 CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1)C(C)C 0 SMIT16067 TCMID_I_11621 itcm_i_15687 15688 1,7-diphenyl-5-hydroxy-4,6-heptadien-3-one 38940-11-3 75115780 C1=CC=C(C=C1)CCC(=O)C=C(C=CC2=CC=CC=C2)O C1=CC=C(C=C1)CCC(=O)C=C(C=CC2=CC=CC=C2)O 2 SMIT02871 MOL000226 itcm_i_15688 15689 pseudoprotodioscin_qt 102115-79-7 51346147 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O 0 SMIT05896 MOL003891 itcm_i_15689 15691 2-coumarate 614-60-8 637540 CHEMBL52564 C1=CC=C(C(=C1)/C=C/C(=O)O)O C1=CC=C(C(=C1)C=CC(=O)O)O 1 SMIT06077 MOL004102 itcm_i_15691 15692 (1s,2r)-2-methylcyclopentanol 24070-77-7 642631 C[C@@H]1CCC[C@@H]1O CC1CCCC1O 0 SMIT11858 MOL010885 itcm_i_15692 15693 przewalskin b 16102114 CC(C)C1=C[C@]23CCC4C(=CCCC4(C)C)[C@H]2OC(=O)[C@@]3(C1=O)O CC(C)C1=CC23CCC4C(=CCCC4(C)C)C2OC(=O)C3(C1=O)O 0 SMIT08574 MOL007064 itcm_i_15693 15694 2,7-dimethylocta-2,6-diene 16736-42-8 519299 CC(=CCCC=C(C)C)C CC(=CCCC=C(C)C)C 0 SMIT11564 MOL010530 itcm_i_15694 15695 ligustaloside a 85527-07-7 COc2cc1OCOc1cc2C5OC[C@@]6(OC(C)=O)[C@@H](Oc4ccc3OCOc3c4)OC[C@@H]56 2 SMIT06994 MOL005202 itcm_i_15695 15696 13-docosaenoic acid itcm_i_15696 15697 3Β,19Α-dihydroxyurs-12-en-28-oicacid 28-Β-d-glucopyranosyl ester 76330022 CHEMBL2253398 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O 0 SMIT15138 TCMID_I_6175 itcm_i_15697 15698 3,4-dihydroxyphenylacetic acid itcm_i_15698 15699 (2s)-2-[(2s,3s)-4-[3-[(1r)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-propyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid 122021-74-3 6438135 C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] 4 SMIT10057 MOL008837 itcm_i_15699 15700 6'-o-acetylgenistin 73566-30-0 5315831 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O 3 SMIT12558 MOL011687 itcm_i_15700 15701 achyranthoside a trimethyl ester COC(=O)COC8OC7C(O)[C@H](OC6CCC5(C)C4C/C=C\3C1CC(C)(C)CCC1(C(=O)O[C@H]2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5C6(C)C)OC(C(=O)OC)C7OC8(O)C(=O)OC 0 SMIT13231 MOL012482 itcm_i_15701 15702 butyl tiglate 7785-66-2 5352450 CCCCOC(=O)/C(=C/C)/C CCCCOC(=O)C(=CC)C 0 SMIT11188 MOL010117 itcm_i_15702 15703 1beta-hydroxybaccatin i 30244-37-2 14466616 CHEMBL420772 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 SMIT19240 TCMID_I_31153 itcm_i_15703 15704 tbu 75-65-0 6386 CHEMBL16502 CC(C)(C)O CC(C)(C)O 0 SMIT07286 MOL005541 itcm_i_15704 15705 10-undecenal 112-45-8 8187 CHEMBL3185269 C=CCCCCCCCCC=O C=CCCCCCCCCC=O 0 SMIT11132 MOL010061 itcm_i_15705 15706 wln: l66j bq dq 132-86-5 8601 CHEMBL381547 C1=CC=C2C(=C1)C=C(C=C2O)O C1=CC=C2C(=C1)C=C(C=C2O)O 2 SMIT08065 MOL006451 itcm_i_15706 15707 paeonianin c 101253971 C1C([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OC9C(OC(C(C9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O 9 SMIT17076 cf_512 TCMID_I_16511 itcm_i_15707 15708 gypenoside lxii C1[C@H](C([C@@H]2[C@@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)CO)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO SMIT10994 TCMID_I_9165 MOL009914 itcm_i_15708 15709 az iv CCC[C@]8(C)[C@@H]([C@@]4(C)CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)C4)C/C=C\7[C@@H]6CC(C)(C)C[C@@H](OC5CC(=O)/C(O)=C(C)\O5)[C@]6(C)CC[C@]78C 0 cf_1385 TCMID_I_2060 itcm_i_15709 15710 azelaic acid 123-99-9 2266 CHEMBL1238 C(CCCC(=O)O)CCCC(=O)O C(CCCC(=O)O)CCCC(=O)O 0 SMIT02631 TCMID_I_2056 itcm_i_15710 15711 macrophylloside b_qt 179457-67-1 C=CC5[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](CC(=O)c1cccc(O)c1O)[C@H](OC(C)=O)[C@@H]2OC(=O)c3cccc(O)c3O)O/C=C\4C(=O)OCC[C@]45O 2 SMIT03192 MOL000641 itcm_i_15711 15712 tanshinaldehyde 142694-58-4 124268 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O 1 SMIT08587 TCMID_I_20662 MOL007079 itcm_i_15712 15713 caribine 74483-60-6 441590 C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6 C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O 1 SMIT12939 TCMID_I_3197 MOL012141 itcm_i_15713 15714 (4s)-4-hydroxy-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 36151-01-6 14135402 CHEMBL444659 CC1=CC(=O)CC([C@]1(CC[C@@H](C)O)O)(C)C CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C 0 SMIT13361 MOL012621 itcm_i_15714 15715 pseudocoptisine 19716-67-7 15520811 CHEMBL3343659 C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4 C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4 3 SMIT06183 MOL004225 itcm_i_15715 15716 15,16-bisnor-13-oxo-8(17)-labden-19-oicacid 21635785 CC(=O)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C 0 SMIT14492 TCMID_I_2489 itcm_i_15716 15717 24-methylcholest-7-en-3belta-ol 102059190 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C 0 SMIT01025 TCMID_I_25503 MOL009613 itcm_i_15717 15718 2-methyl-butanol 137-32-6 8723 CHEMBL451923 CCC(C)CO CCC(C)CO 0 SMIT02307 TCMID_I_24829 itcm_i_15718 15719 butylacetat 123-86-4 31272 CHEMBL284391 CCCCOC(=O)C CCCCOC(=O)C 0 SMIT03380 MOL000871 itcm_i_15719 15720 6,8-nonacosanediol 96850-33-8 130335 CHEMBL336634 CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O 0 SMIT07783 MOL006113 itcm_i_15720 15721 bb_nc-0149 14144-06-0 11827970 CHEMBL395414 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 0 SMIT03117 MOL000547 itcm_i_15721 15722 7-oxomogroside Ⅱe COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11171 MOL010100 itcm_i_15722 15723 10579-93-8 10579-93-8 5452236 C/C/1=C/CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT04335 MOL002016 itcm_i_15723 15724 melilotate 495-78-3 873 C1=CC=C(C(=C1)CCC(=O)O)O C1=CC=C(C(=C1)CCC(=O)O)O 1 SMIT14036 MOL013384 itcm_i_15724 15725 1-tridecene-3,5,7,9,11-pentyne 2060-59-5 441552 CC#CC#CC#CC#CC#CC=C CC#CC#CC#CC#CC#CC=C 0 SMIT17995 TCMID_I_21606 itcm_i_15725 15726 osmundalin 5249536 CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT01549 TCMID_I_16245 itcm_i_15726 15727 nona-3,5-dien-2-one 5368916 CCC/C=C/C=C/C(=O)C CCCC=CC=CC(=O)C 0 SMIT05543 MOL003482 itcm_i_15727 15728 beta-irone 79-70-9 5375215 CC1CCC(=C(C1(C)C)/C=C/C(=O)C)C CC1CCC(=C(C1(C)C)C=CC(=O)C)C 0 SMIT12084 MOL011150 itcm_i_15728 15729 (2s)-3',4'-methylenedioxy-5,7-dimethoxyflavane 636811 COC1=CC2=C(CC[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC 2 SMIT16608 TCMID_I_14355 itcm_i_15729 15730 (2s,4s)-4-methyl-2-(2-methylprop-1-enyl)oxane 1226765 1712086 C[C@H]1CCO[C@@H](C1)C=C(C)C CC1CCOC(C1)C=C(C)C 0 SMIT11734 MOL010735 itcm_i_15730 15731 rhapontisterone b 698975-64-3 21590111 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 0 SMIT13280 MOL012534 itcm_i_15731 15732 tuberostemonine h 6604647 CHEMBL1317235 CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 0 SMIT18100 cf_678 TCMID_I_22070 MOL009365 itcm_i_15732 15733 l-serin 56-45-1 5951 CHEMBL11298 C([C@@H](C(=O)O)N)O C(C(C(=O)O)N)O 0 SMIT05964 MOL003969 itcm_i_15733 15734 ajugacumbin e 132922-43-1 179907 CC1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)[C@H](C[C@@H](C24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)C(C)O)OC(=O)C CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)C(CC(C24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)C(C)O)OC(=O)C 0 SMIT14204 TCMID_I_792 itcm_i_15734 15735 3-vinyl-1,2-dithia-4-cyclohexene 62488-52-2 525328 C=CC1C=CCSS1 C=CC1C=CCSS1 0 SMIT18177 cf_1746 TCMID_I_22497 itcm_i_15735 15736 olean-12-en-28-oic acid, 23-hydroxy-3-((o-beta-d-xylopyranosyl-(1-3)-o-6-deoxy-alpha-l-mannopyranosyl-(1-2)-alpha-l-arabinopyranosyl)oxy)-, (3beta,4alpha)- 30994-75-3 161686 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O 0 SMIT05186 MOL003049 itcm_i_15736 15737 alpha-terpineol 98-55-5 17100 CHEMBL449810 CC1=CCC(CC1)C(C)(C)O CC1=CCC(CC1)C(C)(C)O 0 SMIT02533 TCMID_I_25206 MOL011147 itcm_i_15737 15738 norkhelloside_qt O=c2cc(CO)oc3cc1occc1c(O)c23 3 SMIT12855 MOL012041 itcm_i_15738 15739 benzoylgomisin q 129385-73-5 14605164 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC 3 SMIT10162 TCMID_I_2242 MOL008963 itcm_i_15739 15740 cis-10,trans-12-conjugatedlinoleicacid 2420-44-2 49823191 CCCCCC=CC=CCCCCCCCCC(=O)O CCCCCC=CC=CCCCCCCCCC(=O)O 0 SMIT06292 MOL004361 itcm_i_15740 15741 methyl-2alpha SMIT18342 TCMID_I_23358 itcm_i_15741 15742 glycine TCMID_I_8816 itcm_i_15742 15743 bisabolol oxide b 55399-12-7 117301 CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C 0 SMIT12085 MOL011151 itcm_i_15743 15744 hydrous magnesium silicate itcm_i_15744 15745 (3s,8e,10s)-heptadeca-1,8-dien-4,6-diyne-3,10-diol 63910-76-9 5318010 CCCCCCCC(/C=C/C#CC#CC(C=C)O)O CCCCCCCC(C=CC#CC#CC(C=C)O)O 0 SMIT12319 MOL011413 itcm_i_15745 15746 deacetylasperulosidic acid 14259-55-3 12315350 C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT01083 TCMID_I_4715 MOL001664 itcm_i_15746 15747 globeflowery acid 4041-28-5 6451636 CC1(CCC2=C(O1)C(=CC(=C2)C(=O)O)OC)C CC1(CCC2=C(O1)C(=CC(=C2)C(=O)O)OC)C 1 SMIT08741 MOL007273 itcm_i_15747 15748 moracin m-6-o-Β-d-glucopyranoside OCC4O[C@H](Oc3ccc2cc(c1cc(O)cc(O)c1)oc2c3)C(O)C(O)C4O 3 SMIT13452 MOL012718 itcm_i_15748 15749 alpinetin TCMID_I_985 itcm_i_15749 15750 irisolidone-7-o-Α-l-rhamnopyranoside COc4cc(O)c3c(=O)c(OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)C=O)[C@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)cc2)oc3c4 3 SMIT07607 MOL005915 itcm_i_15750 15751 3-o-(2,3-dimethyl-butanoyl)-13-dodecanoylingenol CCC2[C@@H]3I14CC(C)[C@H](C)*1[C@H](O)[C+2]23(=O)[C@H](CO)CC5[C@@](OC(=O)C(C)C)(C[C@H]4C)[C+]5(C)(C)C 0 SMIT04816 MOL002604 itcm_i_15751 15752 deapio platycoside f COc4ccc2c(OC3c1ccc(OC)c(OC)c1OC[C@@H]23)c4O 2 SMIT07753 MOL006075 itcm_i_15752 15753 Β-amyrin 559-70-6 73145 CHEMBL455098 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C 0 SMIT00795 TCMID_I_1113 MOL010801 itcm_i_15753 15754 pratol 487-24-1 5320693 CHEMBL16751 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O 3 SMIT06079 TCMID_I_31836 MOL004104 itcm_i_15754 15755 isoerubioside b 13787750 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)O)C)C)OC1 0 SMIT16028 TCMID_I_11411 itcm_i_15755 15756 5-(prop-2-enoyloxy) pentadecane C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT09639 MOL008332 itcm_i_15756 15757 ursolic acid TCMID_I_23043 MOL000511 itcm_i_15757 15758 (+)dihydrofisetin 20725-03-5 5317435 CHEMBL470267 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 SMIT15069 TCMID_I_5612 itcm_i_15758 15759 24-hydroxy-15,16-seco-cycloart-7-en 3-o-xyloside C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]6(C)CC[C@@]25C[C@@]24CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]4C/C=C5/[C@]6(C)C=O 0 cf_5037 itcm_i_15759 15763 (e)-3-{3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxycarbonyl]-7-hydroxy-2-(3,4-dihydroxyphenyl)benzofuran-5-yl}propenoic acid O=C(O)/C=C\c4cc(O)c3oc(c1ccc(O)c(O)c1)c(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)c3c4 4 SMIT12678 MOL011829 itcm_i_15763 15764 phellodendroside 40451-69-2 101316827 CC1(CCC2=C(O1)C=C(C3=C2OC(C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)C CC1(CCC2=C(O1)C=C(C3=C2OC(C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)C 2 SMIT17162 cf_3114 TCMID_I_17052 itcm_i_15764 15765 ethylβ-d-glucopyranoside SMIT15329 TCMID_I_7442 itcm_i_15765 15766 1,10(15)-furanodien-6-one C=C2/C=C\[C@H](O)[C@@H](C)CC(=O)c1c(C)coc1C2 1 SMIT03602 MOL001133 itcm_i_15766 15767 gibberellin a26 23365-02-8 101603110 C[C@]12[C@H]3[C@@H]([C@]45C[C@H](C(=C)C4)C(=O)C[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=O)O CC12C3C(C45CC(C(=C)C4)C(=O)CC5C3(CC(C1O)O)OC2=O)C(=O)O 0 SMIT07032 MOL005247 itcm_i_15767 15768 cinerolon 17190-74-8 5374041 C/C=C\CC1=C(C(CC1=O)O)C CC=CCC1=C(C(CC1=O)O)C 0 SMIT12717 MOL011873 itcm_i_15768 15769 morinipticoside 101415478 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]24C=C(C(=O)O4)C(=O)C5=CC=C(C=C5)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC(=O)C1=COC(C2C1C3C(C24C=C(C(=O)O4)C(=O)C5=CC=C(C=C5)O)O3)OC6C(C(C(C(O6)CO)O)O)O 1 SMIT10674 MOL009557 itcm_i_15769 15770 rhodojaponin iv 30460-34-5 442083 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O 0 SMIT13197 TCMID_I_18787 MOL012446 itcm_i_15770 15771 Β-hexenol 95123-47-0 5281167 CHEMBL2251452 CC/C=C\CCO 0 SMIT15755 TCMID_I_9521 itcm_i_15771 15772 moracin m 56317-21-6 185848 CHEMBL512578 C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O 3 SMIT06467 TCMID_I_14954 MOL004574 itcm_i_15772 15773 hxd 28254-78-6 5312804 CHEMBL1233457 CCCCCCCCC[C@H](CC(=O)O)O CCCCCCCCCC(CC(=O)O)O 0 SMIT10793 MOL009703 itcm_i_15773 15774 5-desgalloylstachyurin 10417809 CHEMBL488110 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O 4 cf_501 TCMID_I_5248 MOL010889 itcm_i_15774 15775 s-allyl-l-cystein SMIT14243 TCMID_I_944 itcm_i_15775 15776 2,3,4-trihydroxy-benzenepropanoic acid 5322049 C1=CC(=C(C(=C1CCC(=O)O)O)O)O 1 SMIT01104 TCMID_I_21673 MOL008995 itcm_i_15776 15777 obovatol 83864-78-2 100771 CHEMBL491809 C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C 2 SMIT07655 TCMID_I_15879 MOL005972 itcm_i_15777 15778 (e)-1-[3-[(1s,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 81381-68-2 6440670 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=C(C=C(C=C5)O)O)O 4 SMIT13431 MOL012697 itcm_i_15778 15779 .gamma.-bisabolene 53585-13-0 5352437 CC1=CC/C(=C(\C)/CCC=C(C)C)/CC1 CC1=CCC(=C(C)CCC=C(C)C)CC1 0 SMIT03427 MOL000933 itcm_i_15779 15780 baicalein-7-o-diglucoside itcm_i_15780 15781 hydroxyl-palmatine CC2C/3CCC(=O)Nc1ccccc1C24CC[N@+]5(O)C/C(=C/CO)C3=C\[C@@H]45 1 SMIT08024 TCMID_I_29033 MOL006395 itcm_i_15781 15783 diamylphenol 138-00-1 34303 CCCCCC1=CC(=C(C=C1)O)CCCCC CCCCCC1=CC(=C(C=C1)O)CCCCC 1 SMIT04927 MOL002738 itcm_i_15783 15784 methyl tricosanoate 2433-97-8 75519 CCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT07141 TCMID_I_27589 MOL005368 itcm_i_15784 15785 fleet-x 108-67-8 7947 CHEMBL1797281 CC1=CC(=CC(=C1)C)C CC1=CC(=CC(=C1)C)C 1 SMIT04209 MOL001856 itcm_i_15785 15786 oriediterpenoside 6325764 CC1C[C@@]23CCC4[C@](C2CC(=O)[C@@H]1C3)(CC[C@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C 0 cf_6071 TCMID_I_16175 itcm_i_15786 15787 isovaleroxy-hydroxy dihydrovaltrate 5318683 CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O 0 cf_4969 TCMID_I_11752 MOL003852 itcm_i_15787 15788 2-bromoethylcyclohexane 1647-26-3 15440 C1CCC(CC1)CCBr C1CCC(CC1)CCBr 0 SMIT13073 MOL012302 itcm_i_15788 15789 codonopsine 26989-20-8 442631 CHEMBL4572262 C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O CC1C(C(C(N1C)C2=CC(=C(C=C2)OC)OC)O)O 1 SMIT09695 TCMID_I_3886 MOL008395 itcm_i_15789 15790 2-tetradecanol 4706-81-4 20831 CHEMBL449586 CCCCCCCCCCCCC(C)O CCCCCCCCCCCCC(C)O 0 SMIT12528 MOL011657 itcm_i_15790 15791 aescuktin SMIT02227 TCMID_I_24652 itcm_i_15791 15792 oestrone TCMID_I_23428 itcm_i_15792 15793 vitamin b2 83-88-5 493570 TCMID_I_23572 itcm_i_15793 15794 alpha-sinensal 17909-77-2 5281534 C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O CC(=CCC=C(C)C=C)CCC=C(C)C=O 0 SMIT07520 TCMID_I_25287 MOL005816 itcm_i_15794 15795 s-5 CCC3C[C@@H](O[C@H]2C[C@H](OC)[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)[C@@H](C)O2)CC[C@]3(C)[C@H]7CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C7 0 cf_5633 TCMID_I_19078 itcm_i_15795 15796 4-quinazolone 491-36-1 135408753 CHEMBL266540 C1=CC=C2C(=C1)C(=O)NC=N2 C1=CC=C2C(=C1)C(=O)NC=N2 2 SMIT04129 cf_1232 TCMID_I_18405 MOL001764 itcm_i_15796 15797 dichotomoside c 11422101 CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)O)OC)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT15039 TCMID_I_5428 itcm_i_15797 15798 5-o-caffeoylquinic acid 906-33-2 5280633 CHEMBL249450 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 1 SMIT00635 TCMID_I_23032 MOL006370 itcm_i_15798 15799 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 17297-56-2 15944778 CHEMBL79790 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O 3 SMIT09278 MOL007932 itcm_i_15799 15800 papaverrubine b 12309622 COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC 2 SMIT10484 TCMID_I_16613 MOL009339 itcm_i_15800 15801 gypenoside xxxii_qt 90058-52-9 C/C(C)=C/CCC(O)(COC1OC(CO)C(O)C(O)C1O)C2CCC3(C)C2CCC6C3(C)CCC5C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11056 MOL009977 itcm_i_15801 15802 22-stigmasterol 481-18-5 5283650 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT17801 TCMID_I_20354 itcm_i_15802 15803 valerophenone 1009-14-9 66093 CHEMBL372105 CCCCC(=O)C1=CC=CC=C1 CCCCC(=O)C1=CC=CC=C1 1 SMIT04411 MOL002107 itcm_i_15803 15805 cyclo-(leu-ala) 1803-60-7 3634567 CC1C(=O)NC(C(=O)N1)CC(C)C CC1C(=O)NC(C(=O)N1)CC(C)C 0 SMIT14854 TCMID_I_4504 itcm_i_15805 15806 vinyl 2,2-dimethyl-3-phenyl-propionate 71438330 CC(C)(CC1=CC=CC=C1)C(=O)OC=C 1 SMIT00951 TCMID_I_22494 MOL005711 itcm_i_15806 15807 m-dithiane 505-23-7 10451 C1CSCSC1 C1CSCSC1 0 SMIT09007 MOL007604 itcm_i_15807 15808 miltionone i 5319835 CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O)O 1 cf_1865 TCMID_I_14854 itcm_i_15808 15809 3'-hydroxy-4'-tigloyloxy-3',4'-dihydroseslin 150135-35-6 6444285 C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O 2 SMIT13793 MOL013096 itcm_i_15809 15810 4-methyl salicylaldehyde 698-27-1 61200 CC1=CC(=C(C=C1)C=O)O CC1=CC(=C(C=C1)C=O)O 1 SMIT16706 TCMID_I_14709 itcm_i_15810 15811 (3s,4ar,6ar,6as,6br,8ar,12s,12as,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 1059-14-9 115250 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C 0 SMIT07773 MOL006101 itcm_i_15811 15812 (5s,6r,7r,8s)-5,6,7,8-tetrahydroxy-2-[2-(2-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one [C@H]1([C@@H]([C@H](C2=C([C@H]1O)OC(=CC2=O)CCC1=CC=CC=C1O)O)O)O SMIT11225 MOL010155 itcm_i_15812 15813 (13s)-13-[(2,4-di-o-acetyl-6-deoxy-alpha-l-mannopyr-anosyl)oxy]labda-8(20),14-diene C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CC[C@@](C=C)(O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)O)OC(=O)C)C)C)C)(C)C SMIT11516 MOL010466 itcm_i_15813 15814 bicyclo[3,1,1]hept-2-en-6-ol,2,7,7-trimethyl-,acetate CC(=O)O[C@H]1CC2C(C)C([C@@H]1C)C2(C)C 0 SMIT13930 MOL013251 itcm_i_15814 15815 latifoloside c_qt CC8(C)CC[C@]7(C(=O)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CCC45/C(=C\CC3[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C+]346C[C@@H]56)C7C8 0 SMIT08148 MOL006544 itcm_i_15815 15817 2-hydroxybicyclo[3.1.1]heptan-6-one 12732768 C1CC(C2CC1C2=O)O C1CC(C2CC1C2=O)O 0 SMIT07675 MOL005994 itcm_i_15817 15818 calcium carbonate 471-34-1 10112 TCMID_I_23378 itcm_i_15818 15819 isomucronulatol-7,2'-di-o-glucosiole 15689653 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC 2 SMIT03041 MOL000439 itcm_i_15819 15820 nobilonine CC(C)C1C3OC(=O)C1C2CC[C@@H](CN(C)C)[C@]2(C)C3=O 0 cf_7134 TCMID_I_15631 itcm_i_15820 15821 10,13-octadecadienoic acid, methyl ester 56554-62-2 5365678 CCCC/C=C/C/C=C/CCCCCCCCC(=O)OC CCCCC=CCC=CCCCCCCCCC(=O)OC 0 SMIT07645 MOL005961 itcm_i_15821 15822 (e, e, e)-1,3,5,11-tridecatetraene-7,9-diyne 150169 CC=CC#CC#CC=CC=CC=C 0 SMIT17986 TCMID_I_21597 itcm_i_15822 15823 2,7-dihydroxy-4-methoxyphenanthrene-2,7-o-diglucoside C=[O+][C@@H]6[C@@H](OC)[C@H]1C[C@@H]5[C@@H](C1O)[C@]24[C@H](O)CC[C@]3(COC)C[NH+](CC)[C@H]2C(C[C@H]34)[C@@]56O 0 SMIT07471 MOL005759 itcm_i_15823 15824 scillaren a 124-99-2 441870 CHEMBL1697772 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O 1 SMIT12025 TCMID_I_19503 MOL011073 itcm_i_15824 15825 lappaol b 46173977 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)O[C@@H]([C@H]4CO)C5=CC(=C(C=C5)O)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC(=C(C=C5)O)OC)OC 3 SMIT11847 cf_4352 TCMID_I_12509 MOL010873 itcm_i_15825 15826 dictamnoside,h CCC(C)CC(=O)OC1C/C(C)=C(C)\[C@]2(C[C@@H](C)[C@H](C)O)OC(=O)C(C)[C+]12=N 0 SMIT07898 TCMID_I_29743 MOL006249 itcm_i_15826 15827 bianfugedine 96681-51-5 126022 COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5 COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5 3 SMIT13633 TCMID_I_2344 MOL012911 itcm_i_15827 15828 odhpca 609-70-1 69113 CHEMBL1610346 C1=CNC=C(C1=O)C(=O)O C1=CNC=C(C1=O)C(=O)O 1 SMIT08653 MOL007168 itcm_i_15828 15829 1,5-di-o-caffeoylquinic acid 19870-46-3 6474640 CHEMBL478574 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 SMIT06064 TCMID_I_41072 MOL004087 itcm_i_15829 15830 gypenoside xiv_qt 80330-77-4 [H][C@@]5(CC)CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4([H])[C@@]([H])([C@](C)(CC/C=C(C)\C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1CC)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]34C)[C@@]5(C)CC[C@H](O)CC 0 SMIT08296 MOL006728 itcm_i_15830 15831 gypenoside lxv_qt 95017-16-6 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT10982 MOL009902 itcm_i_15831 15832 gqeieureulactene SMIT02082 TCMID_I_24309 itcm_i_15832 15833 bruceine e 2-Β-d-glucopyranoside 101273517 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT14504 TCMID_I_2669 itcm_i_15833 15834 tagetiin 60671-81-0 11968966 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 SMIT04928 TCMID_I_20592 MOL002739 itcm_i_15834 15835 xat 126-29-4 448438 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C 0 SMIT14011 MOL013354 itcm_i_15835 15836 1-hydroxy-3-methoxy-9,10-anthraquinone 20733-99-7 13412786 COC1=CC2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O COC1=CC2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O 2 SMIT10625 MOL009503 itcm_i_15836 15837 maleimide, 2-ethyl-3-methyl- 20189-42-8 29995 CCC1=C(C(=O)NC1=O)C CCC1=C(C(=O)NC1=O)C 0 SMIT12441 MOL011561 itcm_i_15837 15838 pyracrenic acid 80832-44-6 6439576 CHEMBL1077309 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C(=O)O 1 SMIT03910 MOL001505 itcm_i_15838 15839 2,3,4-trimethyl-5-phenyloxazolidine 67061-79-4 5322112 CC1C(OC(N1C)C)C2=CC=CC=C2 CC1C(OC(N1C)C)C2=CC=CC=C2 1 cf_3996 TCMID_I_21957 MOL010742 itcm_i_15839 15840 6'-o-malonylglycitin 23724657 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O 3 SMIT12562 MOL011691 itcm_i_15840 15841 2-hexyl-cyclopropaneoctanoic acid methyl ester 10152-61-1 543331 CCCCCCC1CC1CCCCCCCC(=O)OC CCCCCCC1CC1CCCCCCCC(=O)OC 0 SMIT13602 MOL012876 itcm_i_15841 15842 3-methylheptan-2-one 2371-19-9 92927 CCCCC(C)C(=O)C CCCCC(C)C(=O)C 0 SMIT03247 MOL000706 itcm_i_15842 15843 3beta-hydroxytanshinone iia 5318350 CHEMBL377478 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H](C4(C)C)O 2 SMIT08558 TCMID_I_31275 MOL007046 itcm_i_15843 15845 cyclobutanol, 1-ethyl- 84256-19-9 145025 CCC1(CCC1)O CCC1(CCC1)O 0 SMIT06775 MOL004944 itcm_i_15845 15846 anemarsaponin f 102586053 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 SMIT14292 TCMID_I_1176 MOL004488 itcm_i_15846 15847 apiol 523-80-8 10659 CHEMBL1560118 COC1=C2C(=C(C(=C1)CC=C)OC)OCO2 COC1=C2C(=C(C(=C1)CC=C)OC)OCO2 1 SMIT07855 TCMID_I_30621 MOL006198 itcm_i_15847 15848 atratoglaucoside a 101109728 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)O)O[C@H]3CC[C@@]4(C5CCC6=CO[C@@]7(C6C(CO7)OC(=O)C5CC=C4C3)C)C)C)O)O CC1C(C(CC(O1)OC2C(OC(C(C2OC)O)OC3CCC4(C5CCC6=COC7(C6C(CO7)OC(=O)C5CC=C4C3)C)C)C)O)O 0 SMIT14427 cf_573 TCMID_I_1991 itcm_i_15848 15849 skimimanine 5255-76-5 6760 CHEMBL21396 COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC 3 SMIT18778 TCMID_I_25112 itcm_i_15849 15850 hordenine-o-А-l-rhamnopyranoside 13877701 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)CCN(C)C)O)O)O 1 SMIT08983 MOL007573 itcm_i_15850 15851 paederoside 20547-45-9 442432 CHEMBL517133 CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT11624 TCMID_I_16505 MOL010603 itcm_i_15851 15852 6-hydroxy-2-[2-(4'-methoxyphenyl)-ethyl] chromone 13893598 CHEMBL1760591 COC1=C(C=CC(=C1)CCCO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O 2 SMIT19255 TCMID_I_31226 itcm_i_15852 15853 smb 1730-91-2 448893 CHEMBL1162482 CC[C@H](C)C(=O)O CCC(C)C(=O)O 0 SMIT07029 MOL005244 itcm_i_15853 15854 3-methyl-1,5-pentanediol 4457-71-0 20524 CC(CCO)CCO CC(CCO)CCO 0 SMIT09918 MOL008676 itcm_i_15854 15855 (3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-dione 98751-79-2 10081437 C[C@@H]1[C@H]2CC(=O)[C@@](C[C@H]2OC1=O)(C)O CC1C2CC(=O)C(CC2OC1=O)(C)O 0 SMIT04271 MOL001934 itcm_i_15855 15856 curculigosaponin f 101618899 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)O 0 SMIT06115 MOL004149 itcm_i_15856 15857 (3as,6ar,9ar,9br)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one 74299-48-2 4426320 CHEMBL1939730 C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C 0 SMIT11568 MOL010536 itcm_i_15857 15858 diethylbenzylamine 772-54-3 61211 CCN(CC)CC1=CC=CC=C1 CCN(CC)CC1=CC=CC=C1 1 SMIT05619 MOL003567 itcm_i_15858 15859 madelonitride SMIT01839 TCMID_I_23643 itcm_i_15859 15860 epicorynoline 51151-82-7 56842002 C[C@]12[C@H](CC3=CC4=C(C=C3[C@@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O 2 SMIT09890 MOL008639 itcm_i_15860 15861 ganoderic acid md 108026-92-2 131751708 CC(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)C(C/C=C(/C)\C(=O)O)OC(=O)C 0 SMIT01006 TCMID_I_23201 MOL011205 itcm_i_15861 15862 moxartenolide 10020253 C/C=C(/C)\C(=O)O[C@H]1CC(=C2C([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C CC=C(C)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C 0 cf_175 TCMID_I_14994 itcm_i_15862 15863 hgs itcm_i_15863 15864 acetyl atractylodinol 61582-39-6 CC(=O)O.c1cc(oc1)C=CC#CC#CC=CCO 1 SMIT02837 MOL000189 itcm_i_15864 15865 1,7-octadien-3-ol,3,7-dimethyl 598-07-2 69016 CC(=C)CCCC(C)(C=C)O CC(=C)CCCC(C)(C=C)O 0 SMIT13939 MOL013261 itcm_i_15865 15866 curculigosaponin c 101618896 C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O CC(C)C(=O)CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC7C(C(C(CO7)O)O)O 0 SMIT06112 MOL004146 itcm_i_15866 15867 renifolin_qt 36314-24-6 90471769 CC1=CCC2=C(C=C(C(=C2C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O CC1=CCC2=C(C=C(C(=C2C1)OC3C(C(C(C(O3)CO)O)O)O)C)O 1 SMIT03135 MOL000572 itcm_i_15867 15868 5-beta-androstane-3alpha,17alpha-diol itcm_i_15868 15869 osi-2040 183506-66-3 6918328 CHEMBL430060 CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC 2 SMIT06370 MOL004449 itcm_i_15869 15870 amurensin 641-94-1 5318156 CHEMBL454069 CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT04857 TCMID_I_1091 MOL002654 itcm_i_15870 15871 malvidin-3,5-diglucoside 441765 COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 3 SMIT08331 TCMID_I_13453 MOL006763 itcm_i_15871 15872 cycloundecene(e) 13151-60-5 5362790 C1CCCC/C=C/CCCC1 C1CCCCC=CCCCC1 0 SMIT12459 MOL011581 itcm_i_15872 15873 lilioside c 23202-73-5 15559912 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O 0 SMIT10588 MOL009463 itcm_i_15873 15874 104387-15-7 104387-15-7 128558 C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC 2 SMIT06191 MOL004235 itcm_i_15874 15876 3-(2'-hydroxyphenyl)-4-(3h)-quinazolinone 3977-51-3 611001 C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O 3 SMIT15900 TCMID_I_10642 itcm_i_15876 15877 zizybeoside i 10-44-6 11972301 C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O 1 SMIT12424 TCMID_I_22995 MOL011543 itcm_i_15877 15878 glyceryl pps 65236-61-5 6438900 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)/C=C/C=C/C CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C=CC=CC 0 SMIT04948 MOL002759 itcm_i_15878 15879 yejunualactone 62687-22-3 71448931 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@]4(C[C@@]56C=C[C@@]4([C@H]5[C@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3 0 SMIT02159 TCMID_I_24486 itcm_i_15879 15880 3Α-trans-feruloyloxy-2Α-hydroxyurs-12-en-28-oic COc6cc(/C=C/C(=O)OC5C(O)CC1(C)C(CCC4(C)[C@H]1CCC3[C@@H]2C(C)C(C)CCC2(C(=O)O)CCC34C)C5(C)C)ccc6O 1 SMIT13314 MOL012570 itcm_i_15880 15881 subprogenin d 138898-59-6 C/C=C/C(C)=C\C=C\C(C)(C)C 0 SMIT05707 MOL003670 itcm_i_15881 15882 2-n-propyl-1,3-dioxolane 53754059 CCCN1OCCO1 0 SMIT17330 TCMID_I_17924 itcm_i_15882 15883 neonuezhenide 96382-91-1 101720830 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)O)O 1 SMIT07006 TCMID_I_15430 MOL005214 itcm_i_15883 15884 p-coumaroyl COc5cc(c2oc1cc(O)cc(O)c1c(=O)c2O[C@H]4O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)ccc5O 3 SMIT06861 MOL005042 itcm_i_15884 15885 kaempferol 3-o-glucorhamnoside 32602-81-6 13915496 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O 3 SMIT06290 MOL004356 itcm_i_15885 15886 carabrone 1748-81-8 164879 CHEMBL3315226 CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C 0 SMIT07664 TCMID_I_3147 MOL005981 itcm_i_15886 15887 rel-3r-methoxy-4s-furanogermacra-1 e,10(15)-dien-6-one SMIT16500 TCMID_I_13928 itcm_i_15887 15888 ginsenoyne d 138828-83-8 5317635 CCCCCCCC1C(O1)CC#CC#CC(CC)O CCCCCCCC1C(O1)CC#CC#CC(CC)O 0 SMIT07128 cf_4658 TCMID_I_8450 MOL005354 itcm_i_15888 15889 4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol 21453-69-0 443023 CHEMBL361362 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 SMIT08019 MOL006384 itcm_i_15889 15890 55675_fluka 644-69-9 441581 C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O 0 SMIT03113 MOL000541 itcm_i_15890 15891 creosol 93-51-6 7144 CHEMBL3182715 CC1=CC(=C(C=C1)O)OC CC1=CC(=C(C=C1)O)OC 1 SMIT06401 MOL004483 itcm_i_15891 15892 3-feruoyl-4-caff,eoylquinicacid CC(=O)CC14[C@@H](O)CC[C@]1(C)[C@]3(O)C/C=C\2C[C@@H](O)CC[C@]2(C)C3C[C@H]4OC(=O)/C=C(C)/C(C)C 0 SMIT08009 TCMID_I_28411 MOL006371 itcm_i_15892 15893 secoxyloganin 58822-47-2 162868 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT05166 TCMID_I_19621 MOL003022 itcm_i_15893 15894 acinospesigenin c 21581817 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)O)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CC(C(C5(C)C=O)O)O)C)C)O)C2C1)C)C(=O)O)C(=O)OC 0 SMIT14172 TCMID_I_548 itcm_i_15894 15895 vilmorrianine b 70578-24-4 155569 CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 SMIT07928 MOL006282 itcm_i_15895 15896 lysergol 602-85-7 14987 CHEMBL39947 CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO 2 SMIT07046 TCMID_I_13250 MOL005261 itcm_i_15896 15897 (24r)-ethyl-3beta,5alpha,6beta-trihydroxycholan CC[C@H](CC[C@H](C)[C@@H]3CC[C@H]4[C@H]2C[C@H](O)[C@@H]1[C@@H](O)[C@H](O)CC[C@@]1(C)[C@@H]2CC[C@@]34C)C(C)C 0 SMIT04164 MOL001809 itcm_i_15897 15898 (5r,6r)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one 78964-39-3 CC(=C)[C@H]1C(=O)c2c(C)coc2C[C@]1(C)C=C 1 SMIT03402 MOL000900 itcm_i_15898 15899 hexylthiol 111-31-9 8106 CHEMBL153339 CCCCCCS CCCCCCS 0 SMIT04048 MOL001672 itcm_i_15899 15901 neothalibrine-2'-alpha-n-oxide 62251-51-8 COc3ccc(CC1=[N+](C)CCc2c1cc(OC)c(OC)c2OC)cc3Oc7ccc(C[C@H]6c5cc4OCOc4c(OC)c5CCN6C)cc7 4 SMIT10017 MOL008794 itcm_i_15901 15902 (6s,7r,8e)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one 10923274 CHEMBL448134 C[C@H]1CC(=O)C2=C(CC(=C)/C=C/[C@@H]1OC)OC=C2C 1 SMIT03633 MOL001173 itcm_i_15902 15903 (2s,3s,4r,5r,6r)-3-[(2s,3r,5s,6r)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid 9004-61-9 [Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C(O)=O 0 SMIT11698 MOL010692 itcm_i_15903 15904 saucernetin 8 101352007 C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C 4 SMIT17608 cf_4802 TCMID_I_19391 itcm_i_15904 15905 3-hexenol 928-96-1 5281167 CHEMBL2251452 CC/C=C\CCO CCC=CCCO 0 SMIT04607 MOL002351 itcm_i_15905 15906 1 beta,4 beta,7 alpha-trihydroxyeudcsmane CC(C)[C@]2(O)CC[C@@]1(C)[C@H](O)CC[C@](C)(O)[C@H]1C2 0 SMIT03224 TCMID_I_27013 MOL000679 itcm_i_15906 15907 trans-.beta.-terpinyl benzoate 570530 CC(C)(C1CCC(=C)CC1)OC(=O)C2=CC=CC=C2 CC(C)(C1CCC(=C)CC1)OC(=O)C2=CC=CC=C2 1 SMIT08538 MOL007021 itcm_i_15907 15908 dehydrotanshinone ii a 119963-50-7 128994 CHEMBL4288269 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C 2 SMIT04855 MOL002651 itcm_i_15908 15909 erucic acid ethyl ester 37910-77-3 5364508 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC 0 SMIT05906 MOL003904 itcm_i_15909 15910 methyl cyclodecane 13151-43-4 518720 CC1CCCCCCCCC1 CC1CCCCCCCCC1 0 SMIT16572 TCMID_I_14262 itcm_i_15910 15911 guanfu base a 1394-48-5 139600353 CC(=O)O[C@H]1C[C@]2(CN3[C@@H]4[C@H]2[C@]5(C1)C3[C@]6([C@@H]([C@H]7[C@H]([C@@H]5C6(C4)CC7=C)O)OC(=O)C)O)C CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C 0 SMIT03111 MOL000539 itcm_i_15911 15912 amylbenzene 27458-20-4 10864 CCCCCC1=CC=CC=C1 CCCCCC1=CC=CC=C1 1 SMIT04482 MOL002187 itcm_i_15912 15913 cyclolinopeptide h 6398540 CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C 4 SMIT07422 cf_5776 TCMID_I_4512 MOL005698 itcm_i_15913 15914 15-epileoheteronone b 101774199 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C CC1C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C 0 SMIT15259 cf_5852 TCMID_I_6942 itcm_i_15914 15915 1,2-benzothiazole 272-16-2 9225 C1=CC=C2C(=C1)C=NS2 C1=CC=C2C(=C1)C=NS2 2 SMIT09994 MOL008769 itcm_i_15915 15916 1-(2-methoxypropan-2-yl)-4-methylbenzene 55708-37-7 14121774 CC1=CC=C(C=C1)C(C)(C)OC CC1=CC=C(C=C1)C(C)(C)OC 1 SMIT05029 MOL002858 itcm_i_15916 15917 cyanidin 3-glucoside_qt CCCCC(CO)[C@@]2(O)C[O+](C=O)[O+2](C)(/C1=C/CCCC1)O2 0 SMIT09822 MOL008550 itcm_i_15917 15918 gamma-curcumene 28976-68-3 12304273 CC1=CC=C(CC1)[C@H](C)CCC=C(C)C CC1=CC=C(CC1)C(C)CCC=C(C)C 0 SMIT09727 TCMID_I_29894 MOL008434 itcm_i_15918 15919 germanicol 465-02-1 122857 CHEMBL2023103 C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C 0 SMIT13186 TCMID_I_8350 MOL012434 itcm_i_15919 15920 2,5-dimethyl-3-methylenehexa-1,5-diene 59131-13-4 535055 CC(=C)CC(=C)C(=C)C CC(=C)CC(=C)C(=C)C 0 SMIT13600 MOL012874 itcm_i_15920 15922 (24r)-methyl cholest-8(14)-enol CC(C)[C@H](C)CC[C@@H](C)[C@H]4CC/C3=C/2CC[C@H]1C[C@@H](O)CC[C@]1(C)[C@@H]2CC[C@@]34C 0 SMIT16564 cf_4916 TCMID_I_14231 itcm_i_15922 15923 8,11-octadecadienoic acid 2197-52-6 5312487 CCCCCC/C=C/C/C=C/CCCCCCC(=O)O CCCCCCC=CCC=CCCCCCCC(=O)O 0 SMIT11469 TCMID_I_40952 MOL010417 itcm_i_15923 15924 oxyphyllenone b 363610-36-0 44310512 CHEMBL70556 C[C@]12CC[C@H]([C@@](C1=CC(=O)CC2)(C)O)O CC12CCC(C(C1=CC(=O)CC2)(C)O)O 0 SMIT10493 TCMID_I_16454 MOL009350 itcm_i_15924 15926 dictamdiol 44448179 CHEMBL403868 CC1=C2[C@@H](C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3)O CC1=C2C(C(=O)OC(C2(CCC1O)C)C3=COC=C3)O 1 SMIT07896 TCMID_I_29787 MOL006247 itcm_i_15926 15927 12Α-hydroxyevodol 14240963 C[C@@]12[C@H](C[C@@H]([C@@]3([C@]14[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)O)[C@@]67COC(=O)C[C@@H]6OC(C7=C(C2=O)O)(C)C 1 SMIT15841 TCMID_I_10117 itcm_i_15927 15928 shinjulactone a 89353-91-3 460537 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O)O 0 SMIT07924 MOL006278 itcm_i_15928 15929 inositol b 892 CHEMBL278373 C1(C(C(C(C(C1O)O)O)O)O)O 0 SMIT15949 TCMID_I_11081 itcm_i_15929 15930 3-hydroxy-4-methoxyacetophenone 6100-74-9 95693 CC(=O)C1=CC(=C(C=C1)OC)O CC(=O)C1=CC(=C(C=C1)OC)O 1 SMIT08820 MOL007372 itcm_i_15930 15931 (20s)-24-ene-3Β,20-diol-3-acetate 22558-20-9 185500 CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C CC(=CCCC(C)(C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C 0 SMIT06968 MOL005169 itcm_i_15931 15932 5 Ξ-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone SMIT15853 TCMID_I_10188 itcm_i_15932 15933 helenalin 6754-13-8 23205 CHEMBL338474 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2 0 SMIT10228 TCMID_I_9287 MOL009042 itcm_i_15933 15934 sialic acid 131-48-6 906 CHEMBL112030 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O 0 SMIT10824 MOL009737 itcm_i_15934 15935 trigoneoside xib C[C@H](CC[C@@]7(O)O[C@H]6C[C@H]5[C@@H]4CC[C@H]3C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@]3(C)[C@H]4CC[C@]5(C)[C@H]6[C@@H]7C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 0 cf_2999 TCMID_I_21660 itcm_i_15935 15936 rosmarinate 537-15-5 639655 CHEMBL3098862 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 2 SMIT03870 MOL001453 itcm_i_15936 15937 oleanolic acid 3-o-β-d-xylopyranosyl(1->2)-α-l-arabinopyranoside C[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]7CC[C@]6(C)[C@H]5C/C=C\4[C@@H]3CC(C)(C)CCC3(C(=O)O)CC[C@@]4(C)[C@]5(C)CC[C@H]6C7(C)C 0 cf_5302 itcm_i_15937 15938 kosamol,r C=C(C)[C@H](C/C=C(C)/C)CCc2c(O)cc(OCC)c3C(=C)CC(c1ccccc1O)Oc23 2 SMIT08198 TCMID_I_29646 MOL006606 itcm_i_15938 15939 (2s)-2-methylpentanal 82043-22-9 6999050 CCC[C@H](C)C=O CCCC(C)C=O 0 SMIT04704 MOL002479 itcm_i_15939 15940 schisantherin j 135432-28-9 14828701 CCC(C)C(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C5=CC=CC=C5)(C)O)C CCC(C)C(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C5=CC=CC=C5)(C)O)C 3 SMIT10386 TCMID_I_19477 MOL009226 itcm_i_15940 15941 lucidusculine 5008-49-1 101286217 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2CC(C31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6OC(=O)C)O)O)C CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C)O)O)C 0 SMIT07001 TCMID_I_13051 MOL005209 itcm_i_15941 15942 3-decyn-2-ol 69668-93-5 536504 CCCCCCC#CC(C)O CCCCCCC#CC(C)O 0 SMIT07526 MOL005822 itcm_i_15942 15943 koparin 65048-75-1 5318834 CHEMBL1354502 COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O 3 SMIT05133 TCMID_I_12256 MOL002987 itcm_i_15943 15944 dicyclopentadiene diepoxide 81-21-0 6673 CHEMBL3184982 C1C2C3CC4C(C3C1C5C2O5)O4 C1C2C3CC4C(C3C1C5C2O5)O4 0 SMIT04396 MOL002090 itcm_i_15944 15945 gramine methohydroxide SMIT15677 TCMID_I_8971 itcm_i_15945 15946 ophiopogonin b 38971-41-4 46173857 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 0 cf_4099 TCMID_I_16134 itcm_i_15946 15947 2-(rho-cyclohexyl-phenoxy)ethanol 347560 C1CCC(C(C1)C2=CC=CC=C2)OCCO 1 SMIT19022 TCMID_I_26067 itcm_i_15947 15948 bruceine c 25514-30-1 5315509 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O 0 SMIT09440 TCMID_I_2666 MOL008112 itcm_i_15948 15949 macrostemonoside d_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT09033 MOL007637 itcm_i_15949 15951 oxalic itcm_i_15951 15952 n-isobutyl-2,4-icosadienamide 54794-71-7 6441067 CHEMBL2347638 CCCCCCCCCCCCCCC/C=C/C=C/C(=O)NCC(C)C CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C 0 SMIT03981 MOL001589 itcm_i_15952 15953 eicosyl caffeate 28593-90-0 5320238 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O 1 SMIT15228 TCMID_I_6725 itcm_i_15953 15954 miak 110-12-3 8034 CHEMBL45354 CC(C)CCC(=O)C CC(C)CCC(=O)C 0 SMIT05040 MOL002871 itcm_i_15954 15955 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-en-22-one CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]3[C@H](O)C[C@@]4(C)[C@H]2C/C=C/1[C@@H](C[C@H](O)[C@H](O)C1(C)C)[C@]2(C)CC[C@]34C 0 cf_2862 itcm_i_15955 15956 kaempferol-3,7-di-o-glucoside 91872956 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT07629 MOL005943 itcm_i_15956 15957 quercetin-3-rhamnooside 522-12-3 5280459 CHEMBL82242 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT06298 MOL004369 itcm_i_15957 15958 kakkalide 58274-56-9 5490351 COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O 3 SMIT12643 MOL011791 itcm_i_15958 15959 naringin 10236-47-2 442428 CHEMBL451532 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 cf_2684 TCMID_I_15278 MOL006698 itcm_i_15959 15960 7Β,18,20,26-tetrahydroxy-20(s)-24e-dammaragonene-3-o-Α-l-arabinopyranose-(l-2)-Β-d-(6'-acetyl)-glucopyranoside COc3cc(O)c2c(=O)c(OC)c(c1c(OC)c(=O)c(OC)cc1=O)oc2c3 2 SMIT11382 MOL010323 itcm_i_15960 15961 wln: 2ovr 93-89-0 7165 CHEMBL510714 CCOC(=O)C1=CC=CC=C1 CCOC(=O)C1=CC=CC=C1 1 SMIT11586 MOL010557 itcm_i_15961 15962 tangshenoside iii_qt COC/C1=C/O[C@]2(O)CC1C(=O)/C=C2/C 0 SMIT09685 MOL008382 itcm_i_15962 15963 gre 303-07-1 9338 CHEMBL454808 C1=CC(=C(C(=C1)O)C(=O)O)O C1=CC(=C(C(=C1)O)C(=O)O)O 1 SMIT09295 MOL007954 itcm_i_15963 15964 n-salicylidene-salicylamine 5371104 C1=CC=C(C(=C1)C(=O)NN/C=C\2/C=CC=CC2=O)O 1 SMIT17544 TCMID_I_19173 MOL004100 itcm_i_15964 15965 isostyracin epoxide 119325-05-2 O=C(/C=C/c1ccccc1)OC[C@@H]2OC2c3ccccc3 2 SMIT03099 MOL000517 itcm_i_15965 15966 20-hexadecanoylingenol 5318035 CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 cf_6630 TCMID_I_9488 MOL011455 itcm_i_15966 15967 atractyenolide 11368212 CC1=C2C[C@@H]3C(=C)CCC[C@]3(C=C2OC1=O)C 0 SMIT02556 TCMID_I_24091 itcm_i_15967 15968 e-nuciferol C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT08993 MOL007584 itcm_i_15968 15969 salannin 992-20-1 6437066 CHEMBL3823041 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C 1 SMIT11672 TCMID_I_19162 MOL010663 itcm_i_15969 15970 (z,z ')-diligustilide 88182-33-6 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 0 SMIT15143 TCMID_I_6191 itcm_i_15970 15971 neveskone C[C@](CC[C@]1([H])C2(C)C)([AH])[C@H]([C@]1(C)CCC2=O)COC3=CC=C(C4=C3)C=CC(O4)=O cf_22 TCMID_I_15508 itcm_i_15971 15972 3'(s)-hydroxy-4'(r)-angeloyloxy-3',4'-dihydro-xanthyletin SMIT15806 TCMID_I_9785 itcm_i_15972 15973 (1r,2r,4e,6s,9r)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one C/C=C/1OCC(=[OH+])c2cccc(O)c12 1 SMIT07366 MOL005640 itcm_i_15973 15974 (2s)-7-amyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol 20675-51-8 30219 CHEMBL422704 CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O 1 SMIT06850 MOL005029 itcm_i_15974 15975 diosgenin -3-o-α-l-rhamnopyranosyl (1->3)-α-l-rhamnopyranosyl (1->4)-β-d-glucopyranosyl (1->4)-β-d-glucopyranoside C[C@@H]1CC[C@@]%11(OC1)O[C@H]%10C[C@H]9[C@@H]8C/C=C\7C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H]3O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2O[C@H]3[C@H]4O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O)CC[C@]7(C)[C@H]8CC[C@]9(C)[C@H]%10[C@@H]%11C 0 cf_2953 itcm_i_15975 15976 bicyclo[7,2,0]undec-4-ene,4,11,11-trimethyl-8-methyl C/C1=C/CC[C@H](C)[C@H]2[C@H](C(C)(C)C2)CC1 0 SMIT13927 MOL013248 itcm_i_15976 15977 isogingerenone b 5318568 COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC 2 SMIT16031 TCMID_I_11435 itcm_i_15977 15978 len 107-85-7 7894 CHEMBL42003 CC(C)CCN CC(C)CCN 0 SMIT07269 MOL005522 itcm_i_15978 15979 maltose-b 439341 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O 0 SMIT19324 TCMID_I_31489 itcm_i_15979 15980 sanggenone b 81381-67-1 157791 CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=CC5(CC(C4)C6=C(O5)C=C(C=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=CC5(CC(C4)C6=C(O5)C=C(C=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C 3 SMIT13480 MOL012749 itcm_i_15980 15982 (2s)-2-methylenanthic acid 1188-02-9 14475 CHEMBL1789306 CCCCCC(C)C(=O)O CCCCCC(C)C(=O)O 0 SMIT11261 MOL010198 itcm_i_15982 15983 2,5-dihydroxybisabola-3,10-diene C/C(C)=C\CC[C@H](C)C1C[C@H](O)/C=C\[C@H]1O 0 SMIT03447 MOL000958 itcm_i_15983 15984 mulberrofuran o 94617-38-6 102375661 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O 5 SMIT13463 TCMID_I_15041 MOL012730 itcm_i_15984 15985 e-nerolidol 70702 CC(=CCCC(=CCC[C@@](C)(C=C)O)C)C 0 SMIT16840 TCMID_I_15490 itcm_i_15985 15986 sulfoorientalol d C[C@@H](C)C13CC[C@](C)(O1)[C@H]2CC[C@@](C)(S(=O)(=O)O)[C@H]2[C@H]3O 0 SMIT03363 TCMID_I_20459 MOL000847 itcm_i_15986 15987 tingenone 50802-21-6 101520 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C 0 SMIT05337 TCMID_I_21381 MOL003223 itcm_i_15987 15988 3,3',4',5,5',6,7-heptamethoxyflavone 17245-30-6 389001 CHEMBL3109440 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 3 SMIT19225 TCMID_I_31080 itcm_i_15988 15989 1,2,3,4,4a,7-hexahydro-l,6-dimethyl-4-(1-methylethyl)-naphthalene C/C2=C/C/1CCC[C@H](C)C1=C\C2 0 SMIT04417 MOL002113 itcm_i_15989 15990 malonyl-genistin 51011-05-3 15934091 CHEMBL3426722 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 3 SMIT10815 MOL009728 itcm_i_15990 15991 elatericin a 3877-86-9 5281318 CHEMBL493646 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C 0 SMIT04987 MOL002805 itcm_i_15991 15992 menthol 1490-04-6 1254 CHEMBL256087 CC1CCC(C(C1)O)C(C)C CC1CCC(C(C1)O)C(C)C 0 SMIT08788 TCMID_I_13767 MOL007330 itcm_i_15992 15993 lupeol-palmitate 32214-80-5 161739 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C 0 SMIT04892 MOL002698 itcm_i_15993 15994 fagarine i 485-91-6 98570 CHEMBL520043 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 2 SMIT03314 MOL000792 itcm_i_15994 15995 tubeimosidev C([C@]1([C@@H]2[C@]3([C@@H]4CC=C5[C@@H]6CC(CC[C@@]6(CC[C@]5([C@@]4(CC2)C)C)C(=O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C[C@@](CC(=O)OC[C@H]2O[C@@H](O[C@H]4[C@H](O[C@H]1[C@H](C3)O)O[C@H](CO)[C@H]([C@@H]4O)O)[C@@H]([C@H]([C@H]2O)O)O)(C)O)C)O)O)(C)C)C)C)O SMIT11391 MOL010335 itcm_i_15995 15996 (7e)-9-hydroxymegastigma-4, 7-dien-3-on-9-o-beta-d-glucopyranoside_qt CO[C@H](CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3O)c4ccc(O)c(O)c4 2 SMIT11946 MOL010987 itcm_i_15996 15997 dicumene 1889-67-4 74681 CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2 CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2 2 SMIT03455 MOL000969 itcm_i_15997 15998 (z)-9-pentadecenoic acid 1158 11708534 CCCCC/C=C\CCCCCCCC(=O)O CCCCCC=CCCCCCCCC(=O)O 0 SMIT12895 MOL012090 itcm_i_15998 15999 scabioside b, d, e, f, g SMIT18678 TCMID_I_24713 itcm_i_15999 16000 allylbenzene 300-57-2 9309 CHEMBL501879 C=CCC1=CC=CC=C1 C=CCC1=CC=CC=C1 1 SMIT07332 TCMID_I_33754 MOL005602 itcm_i_16000 16001 (1s,4s,5s,7r,10r)-10,11,14-trihydroxyguai-3-one 11-o-Β-d-glucopyranoside 10972089 C[C@H]1[C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT18013 TCMID_I_21723 itcm_i_16001 16002 beta-cyclocitral 432-25-7 9895 CHEMBL1952257 CC1=C(C(CCC1)(C)C)C=O CC1=C(C(CCC1)(C)C)C=O 0 SMIT03261 TCMID_I_24417 MOL000722 itcm_i_16002 16003 sedinine 77784-08-8 433994 CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O 1 SMIT07763 MOL006087 itcm_i_16003 16004 oxyterihanine CN6Cc2c(ccc1OCOc12)C5[C@@H](O)[C@@H](O)c4cc3OCOc3cc4[C@H]56 2 SMIT06910 TCMID_I_16466 MOL005106 itcm_i_16004 16005 ginsenoside-rg2_qt 52286-74-5 21599924 CHEMBL505747 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT12314 MOL011404 itcm_i_16005 16006 2-[(1r)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate 15111-97-4 61781 CC1=CCC(CC1)C(=C)COC(=O)C CC1=CCC(CC1)C(=C)COC(=O)C 0 SMIT05017 MOL002845 itcm_i_16006 16007 methyl isomyristate 5129-58-8 21204 CC(C)CCCCCCCCCCC(=O)OC CC(C)CCCCCCCCCCC(=O)OC 0 SMIT05189 MOL003053 itcm_i_16007 16008 7,30-dihydroxy-5,40,50-trimethoxyisoflavone O=C(/C=C/c1ccc(O)cc1)\C4=C(O)\[C@@](O)([C@H]2O[C@H](O)[C@@H](O)C(CO)C2O)\C(/C(O)=C/3N[C@H](O)[C@@H](O)[C@H]3O)=C(O)/C4=O 1 SMIT08044 TCMID_I_29106 MOL006428 itcm_i_16008 16009 deoxyelephantopin 29307-03-7 6325056 C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 0 SMIT09527 TCMID_I_5167 MOL008210 itcm_i_16009 16010 5beta-cyprinol 2486-18-2 5284215 C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 SMIT06033 TCMID_I_26056 MOL004049 itcm_i_16010 16011 2,3,4-trimethylpentane 565-75-3 11269 CC(C)C(C)C(C)C CC(C)C(C)C(C)C 0 SMIT13077 MOL012306 itcm_i_16011 16012 astraisoflavanin 131749-60-5 131420 COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)OC)O COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O 2 SMIT03020 MOL000411 itcm_i_16012 16013 (+)-n-methyl laurotetanine 631015 CHEMBL4060658 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC 2 SMIT16658 TCMID_I_14542 itcm_i_16013 16014 platyconate a_qt COc1cc(C)c(O)cc1OC.COc3cc(O)c([C@H]2COc1cc(O)ccc1C2)cc3[C@H]5CCOc4cc(O)ccc45 4 SMIT07735 MOL006056 itcm_i_16014 16015 3,5-didecanoylpyridine 85697557 CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC 1 SMIT15048 TCMID_I_5461 itcm_i_16015 16016 methyl allyl thiosulfinate 129712276 COS(=O)SCC=C COS(=O)SCC=C 0 cf_1728 TCMID_I_14121 itcm_i_16016 16017 astragaloside?84687-42-3 441905 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT03014 MOL000405 itcm_i_16017 16018 styrylcarbinol 104-54-1 5315892 CHEMBL324794 C1=CC=C(C=C1)/C=C/CO C1=CC=C(C=C1)C=CCO 1 SMIT10860 MOL009776 itcm_i_16018 16019 scabioside e SMIT19561 TCMID_I_19430 itcm_i_16019 16020 2-epitripdiolide SMIT15272 TCMID_I_7028 itcm_i_16020 16021 quercetin-3-o-Α-l-galactoside 25079947 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O 3 SMIT13517 MOL012786 itcm_i_16021 16022 octenal 2548-87-0 5283324 CHEMBL448058 CCCCC/C=C/C=O CCCCCC=CC=O 0 SMIT03847 MOL001417 itcm_i_16022 16023 henicosyl formate 77899-03-7 545651 CCCCCCCCCCCCCCCCCCCCCOC=O CCCCCCCCCCCCCCCCCCCCCOC=O 0 SMIT08552 MOL007039 itcm_i_16023 16024 14(alpha-methyl butyryl)-2e,8e,10e-atractylentriol SMIT18891 TCMID_I_25522 itcm_i_16024 16025 lambertianicacid 6546099 C[C@]12CCC[C@]([C@H]1CCC(=C)[C@@H]2CCC3=COC=C3)(C)C(=O)O 1 SMIT16239 TCMID_I_12450 itcm_i_16025 16026 ergosta-7,22-diene-3Β-ol CC(C)C(C)/C=C/[C@@H](C)C4CC[C@H]3/C2=C/C[C@@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C 0 SMIT03319 MOL000798 itcm_i_16026 16027 abrisapogenol d 10379-65-4 14335975 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C 0 SMIT14097 TCMID_I_17 MOL003657 itcm_i_16027 16028 10-acetoxy-1-homovaltrate hydrin CC[C@H](C)CC(=O)O[C@@H]2O/C=C(COC(C)=O)\C1=C\[C@H](OC(=O)CC(C)C)[C@](O)(COC(C)=O)[C@H]12 0 cf_6167 itcm_i_16028 16029 leukol 91-22-5 7047 CHEMBL14474 C1=CC=C2C(=C1)C=CC=N2 C1=CC=C2C(=C1)C=CC=N2 2 SMIT05200 MOL003064 itcm_i_16029 16030 phyllanemblinin d 101151867 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C(CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O 2 SMIT08371 TCMID_I_17197 MOL006809 itcm_i_16030 16031 erythroculine 22150-96-5 COC(=O)c1cc3c(cc1OC)CCN4CC/C2=C/C[C@H](OC)C[C@]234 1 SMIT10480 TCMID_I_7336 MOL009335 itcm_i_16031 16032 2-isopentanyl-4-methylcyclopenta-1,3-dione CC(C)CCC1C(=O)C(C)CC1O 0 SMIT13377 MOL012638 itcm_i_16032 16033 quercetin 3,3?dimethyl ether SMIT18503 TCMID_I_24034 itcm_i_16033 16034 3-methoxyherbacetin CC8(C)CC[C@]7(C(=O)O)CC[C@@]16C[C@]15CC[C@H]4[C@](C)(C[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]4(C)C(=O)O)C5C/C=C6/C7C8 0 SMIT12350 TCMID_I_13940 MOL011457 itcm_i_16034 16035 byakangelicin 482-25-7 10211 CHEMBL508648 CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O 3 SMIT07497 TCMID_I_2833 MOL005786 itcm_i_16035 16036 [(1s,4ar,5s,7s,7as)-5-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7-yl] ethanoate 52916-96-8 CC(=O)OC1(C)CC[C@@H]2C=COC(O[C@H]3O[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)C12 0 SMIT10213 MOL009020 itcm_i_16036 16037 2-hydroxymethylserine 17149-11-0 439893 CHEMBL3099359 C(C(CO)(C(=O)O)N)O C(C(CO)(C(=O)O)N)O 0 SMIT08330 MOL006762 itcm_i_16037 16038 sekishone 5353-15-1 636750 COC1=CC(=C(C=C1CC=C)OC)OC COC1=CC(=C(C=C1CC=C)OC)OC 1 SMIT02067 TCMID_I_24271 itcm_i_16038 16039 [(z)-hex-1-enyl] acetate 10820631 CCCC/C=C\OC(=O)C CCCCC=COC(=O)C 0 SMIT07460 MOL005747 itcm_i_16039 16040 mollislactone 88515-59-7 6441988 C/C=C\1/C/2=C/CC/C=C(\CCCC2OC1=O)/C CC=C1C2=CCCC=C(CCCC2OC1=O)C 0 SMIT07369 MOL005643 itcm_i_16040 16041 3-methoxy-4-propoxybenzaldehyde 57695-98-4 592110 CCCOC1=C(C=C(C=C1)C=O)OC CCCOC1=C(C=C(C=C1)C=O)OC 1 SMIT12040 MOL011090 itcm_i_16041 16042 2-(4-cyclohexylphenoxy)ethanol 1020-00-4 160168 C1CCC(CC1)C2=CC=C(C=C2)OCCO C1CCC(CC1)C2=CC=C(C=C2)OCCO 1 SMIT12345 MOL011448 itcm_i_16042 16043 isoterihanine 112239-70-0 COc5cc4c[n+](C)c3c(ccc2cc1OCOc1cc23)c4cc5O 4 SMIT11472 MOL010421 itcm_i_16043 16044 gentiacaulein 15402-27-4 5281634 CHEMBL467590 COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O 3 SMIT07314 TCMID_I_31017 MOL005575 itcm_i_16044 16045 6'-o-malonyldaidzin 124590-31-4 9913968 CHEMBL3426719 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 3 SMIT12560 MOL011689 itcm_i_16045 16046 ent-2-oxo-15,16,19-trihydroxypimar-8(14)-ene 11302132 CHEMBL3315233 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO)C)C(CO)O CC1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C(CO)O 0 cf_5487 TCMID_I_16423 itcm_i_16046 16047 3(2h)-furanone,2-hexyl-5-methyl- CC(O[C@H]1CCCCCC)=CC1=O 0 SMIT12529 MOL011658 itcm_i_16047 16048 peimine TCMID_I_16761 itcm_i_16048 16049 1,2-dimethylcycloheptene 20053-89-8 519742 CC1=C(CCCCC1)C CC1=C(CCCCC1)C 0 SMIT04776 MOL002557 itcm_i_16049 16050 Ψ-taraxasterol 464-98-2 3034659 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C 0 SMIT09827 MOL008558 itcm_i_16050 16051 japonicumins a 42608305 C[C@@]12CCC3[C@@](CCC[C@@]3(C1C[C@H]([C@H]4C(=CC(=C)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)O)C)(C)CO CC1(C(CCC2(C1C(=C)C=C3C2C(CC4C(C3)(CCC5C4(CCCC5(C)CO)C)C)O)C)O)C 0 SMIT07177 MOL005416 itcm_i_16051 16052 atractylentriol OC/C=C/C#CC#C/C=C/C=C/[C@@H](O)CCO 0 SMIT14416 cf_538 TCMID_I_1968 itcm_i_16052 16053 glaucogenin c 3-o-β-d-cymaropyranosyl-(1->4)-α-l-diginopyranosyl-(1->4)-β-d-thevetopyranoside CO[C@H]8C[C@H](O[C@H]7[C@H](C)O[C@@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@H]5CC[C@@]2(C)/C(=C\C[C@@H]1C(=O)O[C@@H]3CO[C@]4(C)O/C=C(CC[C@H]12)\[C@H]34)C5)[C@H](O)[C@H]6OC)C[C@@H]7OC)O[C@H](C)[C@H]8O 0 cf_583 itcm_i_16053 16054 ptbp 98-54-4 7393 CHEMBL16217 CC(C)(C)C1=CC=C(C=C1)O CC(C)(C)C1=CC=C(C=C1)O 1 SMIT12484 MOL011611 itcm_i_16054 16055 canin 24959-84-0 442175 CHEMBL271164 C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O 0 SMIT05322 TCMID_I_3076 MOL003206 itcm_i_16055 16056 suspenol O=C(O)C4O[C@@H](Oc3cc(O)c2c(=O)c(O)c(c1ccc(O)cc1)oc2c3O)[C@H](O)[C@@H](O)[C@@H]4O 3 SMIT05406 MOL003311 itcm_i_16056 16057 8-methoxy-9-o-isobutyrylthymol 11065379 CHEMBL1795995 CC1=CC(=C(C=C1)C(C)(COC(=O)C(C)C)OC)O CC1=CC(=C(C=C1)C(C)(COC(=O)C(C)C)OC)O 1 SMIT16511 cf_4408 TCMID_I_13966 itcm_i_16057 16058 andrographolide TCMID_I_1159 itcm_i_16058 16059 ()-trans-myrtanol 15358-91-5 84880 CC1([C@@H]2CC[C@H]([C@H]1C2)CO)C CC1(C2CCC(C1C2)CO)C 0 SMIT04245 MOL001897 itcm_i_16059 16060 gomphrenin v COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C4CC([N+](=CC=C5CC(NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O 2 SMIT03918 TCMID_I_8929 MOL001514 itcm_i_16060 16061 13-tetradecenyl acetate 56221-91-1 521718 CC(=O)OCCCCCCCCCCCCC=C CC(=O)OCCCCCCCCCCCCC=C 0 SMIT07055 MOL005272 itcm_i_16061 16062 methyl petroselate 2777-58-4 5362717 CCCCCCCCCCC/C=C\CCCCC(=O)OC CCCCCCCCCCCC=CCCCCC(=O)OC 0 SMIT11477 MOL010426 itcm_i_16062 16063 2,7-dimethylphenanthrene 1576-69-8 15305 CC1=CC2=C(C=C1)C3=C(C=C2)C=C(C=C3)C CC1=CC2=C(C=C1)C3=C(C=C2)C=C(C=C3)C 3 SMIT13641 MOL012923 itcm_i_16063 16064 [(z)-2-(3,4-dihydroxyphenyl)vinyl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate C=CC2C(C[C@@H]1O[C@H](C)[C@@H](C)O1)/C(C(=O)OC)=C\O[C@@H]2OO 0 SMIT07848 MOL006191 itcm_i_16064 16065 cis-9-hexadecenal 56219-04-6 5364643 CCCCCC/C=C\CCCCCCCC=O CCCCCCC=CCCCCCCCC=O 0 SMIT08955 MOL007543 itcm_i_16065 16066 isoamaranthin 102154177 C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O 1 SMIT15973 TCMID_I_11204 itcm_i_16066 16067 1,4-d-galactonolactone 322328 97165 CHEMBL466882 C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O C(C(C1C(C(C(=O)O1)O)O)O)O 0 SMIT08663 MOL007178 itcm_i_16067 16068 tirucallol TCMID_I_21393 MOL001215 itcm_i_16068 16069 1-hydroxy-7-methoxy-3-methyl-anthraquinone [H][C@]2(O)CC[C@@]1(C)CC/C=C(C)\[C@]1([H])C2.CCC 0 SMIT08068 MOL006454 itcm_i_16069 16070 senkyunolide-l 114586-51-5 13965754 CCC/C=C\1/C2=C(C(C(CC2)O)Cl)C(=O)O1 CCCC=C1C2=C(C(C(CC2)O)Cl)C(=O)O1 0 SMIT04449 MOL002148 itcm_i_16070 16071 deoxygomisin a 82467-52-5 158103 CHEMBL402435 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 2 SMIT05329 TCMID_I_5177 MOL003213 itcm_i_16071 16072 2,6,10,15-tetramethylheptadecane 54833-48-6 41209 CCC(C)CCCCC(C)CCCC(C)CCCC(C)C CCC(C)CCCCC(C)CCCC(C)CCCC(C)C 0 SMIT07060 MOL005277|MOL009625 itcm_i_16072 16073 ginsenoside-rg2 6441009 CC/C(=C/CC[C@@](C)(C1CC[C@]2(C1[C@H](CC3C2C[C@H](C4[C@@]3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)C)O)/C CCC(=CCCC(C)(C1CCC2(C1C(CC3C2CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O)C)O)C 0 SMIT12313 MOL011403 itcm_i_16073 16074 heptadecyl 2,2-dichloroacetate 546049 CCCCCCCCCCCCCCCCCOC(=O)C(Cl)Cl 0 SMIT12543 MOL011672 itcm_i_16074 16075 (3s)-3-methyl-2,3-dihydrofuran 1708-27-6 11423556 C[C@@H]1COC=C1 CC1COC=C1 0 SMIT05988 MOL003998 itcm_i_16075 16076 notoginsenoside h 101704412 C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C\C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)O CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C 0 SMIT16940 cf_4830 TCMID_I_15817 itcm_i_16076 16077 safynol 27978-14-9 6442707 C/C=C/C#CC#CC#C/C=C/[C@H](CO)O CC=CC#CC#CC#CC=CC(CO)O 0 SMIT05453 TCMID_I_19107 MOL003371 itcm_i_16077 16078 4'-methoxy-5,7-dihydroxy-6,8-dimethyl-homoisflavanone CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11464 MOL010412 itcm_i_16078 16079 picrocrocin_qt 138-55-6 130796 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O 0 SMIT03841 MOL001409 itcm_i_16079 16080 3Β-[(Α-l-arabinopyranosyl)oxy]-23-hydroxy-urs-12,19(29)-dien-28-oicacid 28-Β-d-gluco-pyranosyl ester 11104682 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2C1=C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT14351 TCMID_I_1583 itcm_i_16080 16081 stenophyllanin a 97775-88-7 101651021 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C=C(C9=C8OC(C(C9)O)C1=CC(=C(C=C1)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 7 SMIT10298 TCMID_I_20294 MOL009123 itcm_i_16081 16082 bidentatoside,i CC8(C)CC[C@]7(C(=O)OC1OC(CO)C(O)C(O)C1O)CCCC6(C)/C(=C\CC5C4(C)CCC(O[C@@H]2OC(C(=O)O)C(O)C3OC(O)(C(=O)O)C(OCC(=O)O)O[C@@H]23)C(C)(C)C4CCC56C)[C@@H]7C8 0 SMIT13251 TCMID_I_28709 MOL012502 itcm_i_16082 16083 retinal 116-31-4 638015 CHEMBL81379 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C 0 SMIT09979 MOL008747 itcm_i_16083 16084 salsolinol 27740-96-1 91588 CHEMBL1195032 C[C@H]1C2=CC(=C(C=C2CCN1)O)O CC1C2=CC(=C(C=C2CCN1)O)O 1 SMIT04668 TCMID_I_24143 MOL002430 itcm_i_16084 16085 inuchinenolide c 79383-84-9 21769986 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)O)C(=C)C(=O)O2 CC1CC2C(C(C3(C1C(CC3OC(=O)C)OC(=O)C)C)O)C(=C)C(=O)O2 0 SMIT15955 TCMID_I_11107 MOL004091 itcm_i_16085 16086 timosaponin a-1 C[C@H]5CC[C@]4(C)CC[C@]3(C)/C(=C\C[C@@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@H]4[C@@H]5C 0 SMIT06425 TCMID_I_32071 MOL004511 itcm_i_16086 16087 allyl heptoate 142-19-8 8878 CHEMBL2268885 CCCCCCC(=O)OCC=C CCCCCCC(=O)OCC=C 0 SMIT03816 MOL001380 itcm_i_16087 16089 ginnone 504-56-3 441490 CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC 0 SMIT12466 MOL011590 itcm_i_16089 16090 1,4-dimethoxy-2,3-dimethylbenzene 39021-83-5 148299 CC1=C(C=CC(=C1C)OC)OC CC1=C(C=CC(=C1C)OC)OC 1 SMIT13295 MOL012551 itcm_i_16090 16091 bidentatoside i 330808-27-0 101098007 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)[C@H]7[C@H]8[C@H]([C@@H]([C@H](O7)C(=O)O)O)OC(C(O8)OCC(=O)O)(C(=O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)C6C7C(C(C(O6)C(=O)O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 SMIT14470 cf_4361 TCMID_I_2363 itcm_i_16091 16092 24-hydroxy-3-oxo-olean-12-en-28-oic acid CC(=O)OC5CC14CC13CCC(OC2OCC(O)C(O)C2O)C(C)(C)C3CCC4C6(C)CC(=O)C(C(C)CC(=O)CO)C56C 0 cf_7022 TCMID_I_27118 itcm_i_16092 16093 3,5-dimethylbenzaldehyde 5779-95-3 34225 CC1=CC(=CC(=C1)C=O)C CC1=CC(=CC(=C1)C=O)C 1 SMIT03814 MOL001378 itcm_i_16093 16094 pterocarpol 21677-80-5 12314741 C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O)C(C)(C)O CC12CCC(CC1C(=C)CC(C2)O)C(C)(C)O 0 SMIT05674 TCMID_I_18090 MOL003634 itcm_i_16094 16095 furfurylalcoho1 SMIT01730 TCMID_I_23389 itcm_i_16095 16096 cubeben camphor C[C@H](C)C2CCC(C)[C@@]13CCC(C)(O)[C@H]1C23 0 SMIT13873 TCMID_I_4303 MOL013186 itcm_i_16096 16097 methyl 3-o-Β-d-glucopyranosyl polygalacate _qt COc6ccc(c2oc1cc(O)ccc1c(=O)c2c5cc(C4COc3cc(O)ccc3C4)c(O)cc5OC)c(O)c6 5 SMIT07721 MOL006041 itcm_i_16097 16098 2-propionamidobenzoic acid 19165-26-5 3264674 CCC(=O)NC1=CC=CC=C1C(=O)O CCC(=O)NC1=CC=CC=C1C(=O)O 1 SMIT13839 MOL013147 itcm_i_16098 16099 paniculide c 21764-34-1 101289824 CC(=CCCC1=C2[C@H](C[C@@]3([C@H](C2=O)O3)CO)OC1=O)C CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C 0 SMIT17103 TCMID_I_16599 MOL008216 itcm_i_16099 16100 11-deoxoglycyrrhetinicacid SMIT14989 TCMID_I_5143 itcm_i_16100 16101 healip 661-19-8 12620 CHEMBL1200453 CCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCO 0 SMIT03371 MOL000861 itcm_i_16101 16102 l(-)-epinephrine itcm_i_16102 16103 syringate COc1cc(C(=O)[O-])cc(OC)c1O 1 cf_1681 TCMID_I_33534 itcm_i_16103 16104 ingenol 30220-46-3 442042 CHEMBL2165402 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO 0 SMIT07015 TCMID_I_11055 MOL005225|MOL005226 itcm_i_16104 16105 7,10,13-hexadecatrienoic acid, methyl ester 5367325 CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC CCC=CCC=CCC=CCCCCCC(=O)OC 0 SMIT08941 MOL007526 itcm_i_16105 16106 senkyunolide d 94530-82-2 11264524 CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O 0 SMIT17666 cf_1478 TCMID_I_19719 MOL011785 itcm_i_16106 16107 fumaricine 24181-77-9 442236 CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC 2 SMIT13974 TCMID_I_7996 MOL013304 itcm_i_16107 16108 1,2,3-trimethylcyclohexane 1678-97-3 15507 CC1CCCC(C1C)C CC1CCCC(C1C)C 0 SMIT11743 MOL010746 itcm_i_16108 16109 eburicoicacid 73402 CHEMBL179188 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O 0 SMIT15214 TCMID_I_6673 itcm_i_16109 16110 25(27)-ene-1β,3β-diolspirost-3-o-β-d-glucopyranoside C=C1CC[C@@]7(CC1)OC6CC5C4CCC3C[C@@H](OC2OC(CO)C(O)C(O)C2O)C[C@@H](O)[C@]3(C)C4CC[C@]5(C)C6C7C 0 cf_6949 itcm_i_16110 16111 acetylsalicylic acid itcm_i_16111 16112 ecliptasaponin 78285-90-2 476537 CHEMBL3343916 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C 0 SMIT05465 MOL003385 itcm_i_16112 16113 3-undecyne 60212-30-8 143689 CCCCCCCC#CCC CCCCCCCC#CCC 0 SMIT11766 TCMID_I_24169 MOL010770 itcm_i_16113 16114 sporidesmin 1456-55-9 99596 C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O 1 SMIT13792 TCMID_I_20218 MOL013095 itcm_i_16114 16115 castalagin 24312-00-3 168165 CHEMBL607711 C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O 5 SMIT11864 TCMID_I_3296 MOL010894 itcm_i_16115 16116 deoxy-delta3,5-tigogenin SMIT19162 TCMID_I_30867 itcm_i_16116 16117 graecunin g 74350-31-5 156784 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1 0 cf_2957 TCMID_I_8969 itcm_i_16117 16118 1-acetyl-4,6,8-trimethylazulene 834-97-9 607590 CC1=CC(=C2C=CC(=C2C(=C1)C)C(=O)C)C CC1=CC(=C2C=CC(=C2C(=C1)C)C(=O)C)C 0 SMIT07226 MOL005474 itcm_i_16118 16119 24-methyllophenol 101614264 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(C)C(C)C)C CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C 0 SMIT16661 cf_2668 TCMID_I_14550 itcm_i_16119 16120 2-nonadecenoic acid 73033-09-7 5282766 CCCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCCC=CC(=O)O 0 SMIT13619 MOL012894 itcm_i_16120 16121 bethanid 55-73-2 2368 CHEMBL1201260 CNC(=NC)NCC1=CC=CC=C1 CNC(=NC)NCC1=CC=CC=C1 1 SMIT08233 MOL006655 itcm_i_16121 16122 mukurozioside Ⅱa 103001-35-0 C/C(=C\CC/C(C)=C\COC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1O)C2OC3OC(C)C(O)C(O)C3O)CCCC(C)COC5OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C5OC6OC(C)C(O)C(O)C6O 0 SMIT11400 MOL010344 itcm_i_16122 16123 e-6-o-p-methoxycinnamoyl scandoside methyl ester 80159-07-5 44584782 CHEMBL447012 COC1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=C([C@@H]3[C@H]2C(=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)CO COC1=CC=C(C=C1)C=CC(=O)OC2C=C(C3C2C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)CO 1 SMIT04030 MOL001650 itcm_i_16123 16124 preleoheterin 151178-05-1 15726752 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)O CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C)O 0 SMIT00458 TCMID_I_17796 MOL001421 itcm_i_16124 16125 liquiriligenin SMIT02340 TCMID_I_24907 itcm_i_16125 16126 beta-euphorbol SMIT02133 TCMID_I_24432 itcm_i_16126 16127 ai3-23133 22339-08-8 89664 CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)O CC1=CC(C2CC1C2(C)C)O 0 SMIT05952 MOL003953 itcm_i_16127 16128 (+)-beta-phellandrene 6153-16-8 442484 CC(C)[C@@H]1CCC(=C)C=C1 CC(C)C1CCC(=C)C=C1 0 SMIT04345 MOL002028 itcm_i_16128 16129 obacunoic acid 5991122 CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O 1 SMIT04846 TCMID_I_31731 MOL002637 itcm_i_16129 16130 (r)-n-methylcoclaurine 5096-70-8 440595 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC 2 SMIT04780 MOL002562 itcm_i_16130 16131 gamma-glu-ala-gly 16305-88-7 5489007 C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N 0 SMIT11635 MOL010614 itcm_i_16131 16132 gypenoside xli_qt 90129-59-2 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1CCC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11025 MOL009945 itcm_i_16132 16133 trioleic glyceride O(C(=O)CCCCCCCCCCCC)C[C@H](O)CO SMIT12035 MOL011085 itcm_i_16133 16134 eicosan-1,2,3,4-tetrol 105368-60-3 CCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](O)CO 0 SMIT03479 MOL000995 itcm_i_16134 16135 na2so4 itcm_i_16135 16136 sanguiinh4 SMIT17559 TCMID_I_19261 itcm_i_16136 16138 nonadecanol 1454-84-8 80281 CCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCO 0 SMIT01948 TCMID_I_23937 itcm_i_16138 16139 paeonin,a COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT08542 TCMID_I_29226 MOL007026 itcm_i_16139 16140 sumatrol 82-10-0 442824 CHEMBL518045 CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O 2 SMIT12992 TCMID_I_20469 MOL012200 itcm_i_16140 16141 spirostanol C[C@]25C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3C[C@@]2(O)C3(COC(=O)c4ccccc4)C(=O)O5 2 SMIT09846 MOL008580 itcm_i_16141 16142 bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene 150320-52-8 C[C@H](CC(=O)O)Cc1ncccc1C(=O)O 1 SMIT07956 MOL006313 itcm_i_16142 16143 1,4-di(p-tolyl)-trans-2-buten-1,4-dione 17342-09-5 232006 CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C=C2)C CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C=C2)C 2 SMIT10337 MOL009173 itcm_i_16143 16144 lucialdehyde c 252351-96-5 10366713 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C 0 SMIT16342 TCMID_I_13015 MOL011268 itcm_i_16144 16145 3,5-dimethoxy-4-acetoxycinnamylangelate C/C(C(OCCCC1=CC(OC)=C(OC(C)=C)C(OC)=C1)=O)=C\C 1 SMIT12959 MOL012162 itcm_i_16145 16146 epimedokoreanone a C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]4(C)[C@@H]2CC[C@@H]3/C=C(OO)\C[C@]34C 0 SMIT06336 MOL004410 itcm_i_16146 16147 lutidine, beta- 536-78-7 10823 CHEMBL23025 CCC1=CN=CC=C1 CCC1=CN=CC=C1 1 SMIT13906 MOL013223 itcm_i_16147 16148 2-acetylresorcinol 699-83-2 69687 CHEMBL454739 CC(=O)C1=C(C=CC=C1O)O CC(=O)C1=C(C=CC=C1O)O 1 SMIT08468 MOL006929 itcm_i_16148 16149 rabdosinatol 112514-46-2 [H][C@@](C)(O)[C@@]13[C@H](O)C(=C)CC[C@@]1([H])[C@]2(C)CCC(=O)C(C)(C)[C@@]2([H])C[C@]3(C)O 0 SMIT11519 TCMID_I_18483 MOL010470 itcm_i_16149 16150 sessilifoliamide h 102153652 CC[C@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C)C(=O)C[C@H](N3CCCC[C@@]1(C3=O)O)[C@@H]4C[C@@H](C(=O)O4)C CCC1C2C(C(C(=O)O2)C)C(=O)CC(N3CCCCC1(C3=O)O)C4CC(C(=O)O4)C 0 SMIT10550 MOL009419 itcm_i_16150 16152 mimengoside,d_qt 12315167 C[C@@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O 0 SMIT08260 MOL006688 itcm_i_16152 16153 forsythol 12314162 COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC 2 SMIT02261 TCMID_I_24721 itcm_i_16153 16154 7-oxomogroside Ⅴ_qt CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11174 MOL010103 itcm_i_16154 16155 cimicifugoside h-1_qt 163046-73-9 15241163 C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C 0 SMIT12870 MOL012057 itcm_i_16155 16156 sanguiinh1 14429414 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O 4 SMIT17556 TCMID_I_19258 itcm_i_16156 16157 3-o-(Β-d-glucopyranosyl)28-d-glucopyranosyl(1?)-Β-d-glucopyranosyl] gypsogenic acid 82793-04-2 [H][C@@]8(O[C@H]7CC[C@]6(C)[C@@]5([H])CCC4[C@@H]1CCC(C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@]7(C)C(=O)O)O[C@H](CO)C(O)[C@H](O)[C@H]8O 0 SMIT09210 MOL007851 itcm_i_16157 16158 niuxixinsterone a C[C@@H](CC2OC(c1ccc(CO)o1)OC2(C)[C@H]5CCC6(O)/C4=C/C(=O)C3CC(O)C(O)CC3(C)[C@H]4CCC56C)C(C)(C)O 1 SMIT13266 MOL012520 itcm_i_16158 16159 d1-tetrahydropalmatine SMIT19577 TCMID_I_24048 itcm_i_16159 16160 arborinol methy ether O=C(CCc1ccccc1)C[C@H](O)CCc2ccc(O)cc2 2 SMIT07534 MOL005831 itcm_i_16160 16161 durol 95-93-2 7269 CHEMBL1797134 CC1=CC(=C(C=C1C)C)C CC1=CC(=C(C=C1C)C)C 1 SMIT07222 MOL005470 itcm_i_16161 16162 8-debenzoylpaeonidanin COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT08531 TCMID_I_28272 MOL007014 itcm_i_16162 16163 methyl 6-o-digalloyl-Β-d-glucopyranoside ii SMIT16586 TCMID_I_14288 itcm_i_16163 16164 3-methylkempferol 1592-70-7 5280862 CHEMBL165064 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 3 SMIT08717 MOL007245 itcm_i_16164 16165 6-methoxy-2-[2-(3-methoxy-4-hydroxyphenyl)ethyl]chromone 10969435 COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC(=C(C=C3)O)OC COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC(=C(C=C3)O)OC 3 SMIT16515 TCMID_I_13990 itcm_i_16165 16166 3alpha-dihydroxyursen-12-en-28-oate SMIT02387 TCMID_I_25034 itcm_i_16166 16167 linolein 79042 CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC 0 SMIT13643 TCMID_I_31450 MOL012925 itcm_i_16167 16169 (+)-catechin-5-o-glucoside C1(=CC2=C(C(=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C[C@@H]([C@H](O2)C1=CC(=C(C=C1)O)O)O)O SMIT11995 TCMID_I_3315 MOL011038 itcm_i_16169 16170 ebeiedinone 5316984 C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)C 0 SMIT10691 TCMID_I_26252 MOL009576 itcm_i_16170 16171 ado 30143-02-3 60961 CHEMBL477 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N 2 SMIT04148 MOL001787 itcm_i_16171 16172 (e)-oct-3-en-1-yne 42104-42-7 5362862 CCCC/C=C/C#C CCCCC=CC#C 0 SMIT11742 MOL010745 itcm_i_16172 16173 rhamnctin SMIT18356 TCMID_I_23402 itcm_i_16173 16174 dioscoreside c_qt [H][C@@]13CCCN1C(=O)c2ccccc2NC3=O 1 SMIT07211 MOL005458 itcm_i_16174 16175 (4r)-limonene 1beta,2beta-epoxide 4680-24-4 6857487 CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C CC(=C)C1CCC2(C(C1)O2)C 0 SMIT04853 MOL002648 itcm_i_16175 16176 3-(2-hydroxy-4-methoxyphenyl)-2h-chromen-7-ol 68178-63-2 10378419 COC1=CC(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O COC1=CC(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O 2 SMIT06683 MOL004834 itcm_i_16176 16177 (4z,6e)-4,7,12,15,15-pentamethylbicyclo[9.3.1]pent adeca-4,6-dien-12-ol C/C1=C/C=C(C)\CC[C@@H]2CC[C@](C)(C)C(CCC1)C2(C)C 0 SMIT03522 MOL001043 itcm_i_16177 16178 alpha-carotene-5,6-epoxide CC5(C)CCCC6(C)C3C=c2oc(=O)c(COC1OC(CO)C(O)C(O)C1O)c2C4OC34CCC56 0 SMIT11113 TCMID_I_30746 MOL010038 itcm_i_16178 16179 epicurzerenone 20085-85-2 5317062 CC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)C CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C 1 SMIT06212 TCMID_I_6875 MOL004264 itcm_i_16179 16180 heteroclitin g 144027-74-7 101630513 C[C@@H]1CC2=CC(=C(C(=O)C23[C@]1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC CC1CC2=CC(=C(C(=O)C23C1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC 1 SMIT10371 TCMID_I_9465 MOL009207 itcm_i_16180 16181 nsc 159627 545-46-0 92802 CHEMBL399873 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO 0 SMIT08160 MOL006556 itcm_i_16181 16182 1,6-dihydroxy-2,4-dimethoxyanthranquinone v 142878-33-9 126726 COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)O)OC 2 SMIT18998 TCMID_I_25910 itcm_i_16182 16183 methyl 2-decenoate 2482-39-5 5368064 CCCCCCC/C=C/C(=O)OC CCCCCCCC=CC(=O)OC 0 SMIT11778 MOL010782 itcm_i_16183 16184 delta-acoradiene 28400-13-7 6428281 C[C@@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C CC1CCC(=C(C)C)C12CCC(=CC2)C 0 SMIT19030 TCMID_I_26087 itcm_i_16184 16185 uttroside a_qt 57420-46-9 162823 CHEMBL463751 CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C 0 SMIT08808 MOL007358 itcm_i_16185 16186 aristolochic acid a 313-67-7 2236 CHEMBL93353 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O 3 SMIT11793 MOL010803 itcm_i_16186 16187 dehydrodiconiferyl alcohol 4,gamma'-di-o-beta-d-glucopyanoside_qt O1[C@@H]([C@H](C2=C1C(=CC(=C2)/C=C/CO)OC)CO)C1=CC(=C(OC)C=C1)O SMIT10218 MOL009029 itcm_i_16187 16188 sedinone 67010-71-3 14825337 CC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O CC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O 1 SMIT04390 MOL002081 itcm_i_16188 16189 ganoderic acid k 104700-95-0 74036828 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C 0 SMIT12130 MOL011199 itcm_i_16189 16190 tetrahydrojatrorrhizine 27313-86-6 185605 COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC 2 SMIT01862 TCMID_I_23702 itcm_i_16190 16191 7-hydroxy-5,8-dimethoxy-2-phenyl-chromone 14825644 COC1=C2C(=O)C=C(OC2=C(C(=C1)O)OC)C3=CC=CC=C3 3 SMIT13033 MOL012250 itcm_i_16191 16192 2-ethoxypropane 625-54-7 12256 CCOC(C)C CCOC(C)C 0 SMIT11692 TCMID_I_32569 MOL010686 itcm_i_16192 16193 phytolaccagenic acid 54928-05-1 13878342 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT05821 MOL003803 itcm_i_16193 16194 malonylginsenoside rc_qt1 C=Cc2c(C)c3/C=C/1\N=C([C@H](CCC(=O)OC)[C@H]1C)\C6C/C(=C\c4nc(=Cc2[nH]3)c(C)c4CC)/C5=C(C)\ONC56 1 SMIT07135 MOL005362 itcm_i_16194 16195 cis-caryophyllene 13877-93-5 5322111 C/C/1=C/CCC(=C)C2CC(C2CC1)(C)C CC1=CCCC(=C)C2CC(C2CC1)(C)C 0 SMIT03645 TCMID_I_39189 MOL001189 itcm_i_16195 16196 chikusetsusaponin iii 29845-71-4 46173930 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O)C 0 SMIT13576 TCMID_I_3522 MOL012848 itcm_i_16196 16197 mesylmethane 67-71-0 6213 CHEMBL25028 CS(=O)(=O)C CS(=O)(=O)C 0 SMIT09232 MOL007875 itcm_i_16197 16198 phorbol-12-laurate-13-acetate 44269646 CHEMBL15076 CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C 0 SMIT17195 TCMID_I_17172 itcm_i_16198 16199 p-hydroxyphenylethanol TCMID_I_38391 itcm_i_16199 16200 (2r,3r,4s,5s,6r)-2-(3,4-dimethoxybenzyl)oxy-6-methylol-tetrahydropyran-3,4,5-triol 21581594 COC1=C(C=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 SMIT13533 MOL012803 itcm_i_16200 16201 licoflavonol 60197-60-6 5481964 CHEMBL600185 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C 3 SMIT06701 TCMID_I_27614 MOL004853 itcm_i_16201 16202 oxl 144-62-7 971 CHEMBL146755 C(=O)(C(=O)O)O C(=O)(C(=O)O)O 0 SMIT04229 MOL001880 itcm_i_16202 16203 gypenoside xxvii 81474-82-0 C/C(C)=C\CCC(C)(O)C1CCC2(C)C1CCC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11049 TCMID_I_31049 MOL009970 itcm_i_16203 16204 kansuinin g 101353184 C[C@H]1C[C@]2([C@@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)O)OC(=O)C)OC(=O)C)OC(=O)C CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(O3)C(C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)O)OC(=O)C)OC(=O)C)OC(=O)C 1 SMIT16171 TCMID_I_12139 itcm_i_16204 16206 11,14-octadecadienoic acid, methyl ester 56554-61-1 5365677 CCC/C=C/C/C=C/CCCCCCCCCC(=O)OC CCCC=CCC=CCCCCCCCCCC(=O)OC 0 SMIT07230 MOL005478 itcm_i_16206 16207 5,7,4'-trihydroxy8,3'-diprenylflavone C/C1=C/CCCC(C)(C)C[C@H](C(C)C)CC/C=C(C)\C2C[C@H]12 0 SMIT06318 MOL004390 itcm_i_16207 16208 12-o-(2-methylbutyryl)phorbol-13-dodecanoate CCCCCCCCCCC[C+3]14(C)(=O)O[C@@]5([C@@H]1OC(=O)[C@H](C)CC)C([C@@H]3/C=C(CO)\CC2(O)C(=O)/C(C)=C\[C@H]2[C@]34O)[C@]5(C)C 0 SMIT16548 cf_262 TCMID_I_14194 itcm_i_16208 16209 delta1-dehydrotanshinone 119963-50-7 128994 CHEMBL4288269 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C 2 SMIT19006 TCMID_I_25939 itcm_i_16209 16210 isoliquiriligenin C1=CC(=CC=C1C=CC(=O)O)O 1 SMIT02342 TCMID_I_24912 itcm_i_16210 16211 atractylodin 55290-63-6 5321047 C/C=C/C#CC#C/C=C/C1=CC=CO1 CC=CC#CC#CC=CC1=CC=CO1 1 SMIT02820 TCMID_I_1969 MOL000163 itcm_i_16211 16212 δ25(27)-pentrogenin 44559461 CHEMBL458124 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H]([C@@H]([C@@H]([C@@H]5O)O)O)O)C)O)C)O[C@]16CCC(=C)CO6 0 cf_6942 itcm_i_16212 16213 (?-guaia-1(10),11-dien-15-carboxylicacid 101615178 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C(=O)O 0 SMIT15686 TCMID_I_9029 itcm_i_16213 16215 astragaloside 1~8 SMIT18718 TCMID_I_24873 itcm_i_16215 16217 dianthin d 44584358 CHEMBL500250 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4 1 SMIT15019 TCMID_I_5367 itcm_i_16217 16218 3-o-acetyloleanolic acid 4339-72-4 151202 CHEMBL486822 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C 0 SMIT06985 MOL005191 itcm_i_16218 16220 oleanolic acid 3-o-[Β-d-glucuronopyranoside-6-o-methyl ester]-28-o-Β-d-glucopyranoside COC(=O)C7O[C@@H](OC6CCC5(C)C4C/C=C\3C1CC(C)(C)CC[C@]1(C(=O)OC2OC(CO)C(O)C(O)C2O)CCC3(C)C4(C)CCC5[C@@]6(C)C)C(O)C(O)C7O 0 SMIT13274 MOL012528 itcm_i_16220 16221 methyl butyric acid tussilagin ester C=C1[C@@H](OC(=O)/C=C(C)/CC)C[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C)OC(C)=O 0 SMIT11131 cf_3721 TCMID_I_31521 MOL010060 itcm_i_16221 16222 ginsenoside-f1 53447401 CC(=CCCC(C)(C1(CCC2(C1C(CC3C2CC(C4C3(CCC(C4(C)C)O)C)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C CC(=CCCC(C)(C1(CCC2(C1C(CC3C2CC(C4C3(CCC(C4(C)C)O)C)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C 0 SMIT13400 MOL012661 itcm_i_16222 16223 3-ethyl-1,4-hexadiene 2080-89-9 5367529 CCC(C=C)/C=C/C CCC(C=C)C=CC 0 SMIT07687 MOL006006 itcm_i_16223 16224 jolkinolide a 37905-07-0 161953 CHEMBL1982058 CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C CC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C 0 SMIT11235 MOL010165 itcm_i_16224 16225 aids180907 C/C(C)=C\Cc1cccc2[nH]ccc12 2 SMIT07217 MOL005465 itcm_i_16225 16226 ganoderic acid a 81907-62-2 471002 CHEMBL602899 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT12110 TCMID_I_27722 MOL011179 itcm_i_16226 16227 neokurarinol 52483-00-8 102090469 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC 2 cf_3623 TCMID_I_15416 itcm_i_16227 16228 5-hydroxy-7· 3?4'-trimethoxyflavanone O=c4cc(c1ccc(O)c(O)c1)oc5cc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3OC[C@@](O)(CO)[C@H]3O)cc(O)c45 3 SMIT07604 MOL005912 itcm_i_16228 16229 dl-thujone 546-80-5 261491 CHEMBL1444078 C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C CC1C2CC2(CC1=O)C(C)C 0 SMIT03691 MOL001242 itcm_i_16229 16230 crotpoxide 20421-13-0 161314 CHEMBL1976475 CC(=O)O[C@@H]1[C@@H]2[C@@H](O2)[C@@H]3[C@]([C@H]1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4 1 SMIT02179 TCMID_I_24548 itcm_i_16230 16231 vina-ginsenoside r1 44584744 CHEMBL509866 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O 0 SMIT13584 TCMID_I_27628 MOL012858 itcm_i_16231 16232 p-methoxybenzylacetone 104-20-1 61007 CHEMBL3184371 CC(=O)CCC1=CC=C(C=C1)OC CC(=O)CCC1=CC=C(C=C1)OC 1 SMIT16484 TCMID_I_13845 itcm_i_16232 16233 m-picoline 108-99-6 7970 CHEMBL15722 CC1=CN=CC=C1 CC1=CN=CC=C1 1 SMIT08989 MOL007580 itcm_i_16233 16234 costaclavine 436-41-9 160462 C[C@@H]1C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C 2 SMIT09470 TCMID_I_4125 MOL008145 itcm_i_16234 16235 aeginetic acid 53537-92-1 15693867 C/C(=C\C(=O)O)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O CC(=CC(=O)O)C=CC1(C(CCCC1(C)O)(C)C)O 0 SMIT05721 TCMID_I_26017 MOL003689 itcm_i_16235 16236 methylprotogracillin_qt C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@@]12C 0 SMIT06460 MOL004563 itcm_i_16236 16237 3,8-di-c-glucosylapigenin COc5ccc(c3oc2c([C@@H]1OC(CO)C(O)C(O)C1O)c(O)cc(O)c2c(=O)c3[C@@H]4OC(CO)C(O)C(O)C4O)cc5O 3 SMIT14079 MOL013431 itcm_i_16237 16238 toddaline 34316-15-9 2703 CHEMBL13045 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 4 SMIT03886 MOL001478 itcm_i_16238 16239 3-[(e)-2-[(1r,4as,5r,6r,8ar)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5h-furan-2-one 42895-58-9 5708351 CHEMBL361568 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O 0 SMIT09521 MOL008202 itcm_i_16239 16240 [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10r,11r,12ar,14bs)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 88515-58-6 21122581 CHEMBL501885 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 SMIT09275 MOL007926 itcm_i_16240 16241 3-epiursolic acid 989-30-0 7163177 CHEMBL491715 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O 0 SMIT13123 TCMID_I_26679 MOL012360 itcm_i_16241 16242 prenol 556-82-1 11173 CHEMBL3184952 CC(=CCO)C CC(=CCO)C 0 SMIT05631 MOL003582 itcm_i_16242 16243 luteoloside TCMID_I_24206 itcm_i_16243 16244 saikosaponin t_qt C/C(C)=C/CC[C@@H](C)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT06529 MOL004643 itcm_i_16244 16245 aurantio-obtusin,6-o-beta-d-glucoside_qt C/C1=C/[C@@H](O)[C@H](C(C)C)C[C@H]1O 0 SMIT08081 MOL006471 itcm_i_16245 16246 iristectorin a 37744-61-9 11968629 CHEMBL511453 COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT05784 TCMID_I_11178 MOL003760 itcm_i_16246 16247 pulchinenoside a, b, c, d 129741-57-7 11636713 CHEMBL450226 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT18529 TCMID_I_24131 itcm_i_16247 16248 1-methoxycanthinone 60755-86-4 483522 CHEMBL507610 COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43 COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43 4 SMIT07944 MOL006301 itcm_i_16248 16249 scrophuloside a_qt COc3ccc(/C=C/C(=O)O[C@@H]2CC1/C(C(=O)O)=C\O[C@H](O)[C@H]1[C@@H]2C)cc3 1 SMIT04979 MOL002796 itcm_i_16249 16250 anhydroicaritin-3-o-alpha-l-rhamnoside CC[C@@H]3C(=O)C[C@@H]4[C@@H]2CC/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@]34C 0 SMIT06321 TCMID_I_30608 MOL004394 itcm_i_16250 16251 p. asiatic naki SMIT18525 TCMID_I_24111 itcm_i_16251 16252 1Β-furanoyl-2Β,3Α,7Α,8Β,11-pentaacetoxy-4Α,5Α-dihydroxy-dihydroagarofuran 11169748 CC(=O)OC[C@]12[C@@H]([C@H]([C@@H]3[C@H]([C@@]1([C@@]([C@H]([C@@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)OC(=O)C)(C)O)OC3(C)C)O)OC(=O)C)OC(=O)C 1 SMIT15425 TCMID_I_8022 itcm_i_16252 16253 capillon 5315675 C/C=C/C=C/C(=O)C1=CC=CC=C1 1 SMIT01322 TCMID_I_3130 itcm_i_16253 16254 26-o-Β-d-glucopyranosyl-nuatigenin-3-o-Α-l-rhamnopyranosyl(1?)-Β-d-glucopyranoside_qt COC46[O+]([C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@@]3(C)CC(=O)[C@@H]5C[C+]234[C@]56CO 0 SMIT10598 MOL009473 itcm_i_16254 16255 [(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbutanoate 52387-14-1 479497 CC(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CC(C)CC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT05663 MOL003619 itcm_i_16255 16256 sanggenol l 329319-20-2 11796489 CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C 2 SMIT13477 TCMID_I_19238 MOL012746 itcm_i_16256 16257 1,4-dihydroxy-2-methoxy-7-methylanthracenequinone 12416403 CHEMBL1224808 CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O 2 SMIT10618 MOL009494 itcm_i_16257 16258 poriferasterol 481-16-3 5281330 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 SMIT04039 TCMID_I_17715 MOL001659 itcm_i_16258 16259 allyl glycol 111-45-5 8116 C=CCOCCO C=CCOCCO 0 SMIT09908 MOL008666 itcm_i_16259 16260 arekolin 63-75-2 2230 CHEMBL7303 CN1CCC=C(C1)C(=O)OC CN1CCC=C(C1)C(=O)OC 0 SMIT11537 MOL010492 itcm_i_16260 16261 isoiridogermanal 86293-25-6 44559084 CHEMBL463402 CC(=CCC/C(=C/C[C@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C 0 cf_4984 TCMID_I_11463 MOL003762 itcm_i_16261 16262 schizandriside 71222-06-5 14521043 CHEMBL3793366 COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O 2 SMIT08396 TCMID_I_28538 MOL006845 itcm_i_16262 16263 wilfornine e 44584751 CHEMBL450102 CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(=O)C2OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C 1 SMIT05364 MOL003259 itcm_i_16263 16264 heilonine 128351-94-0 [H][C@@]26C[C@@H](O)[C@@]1([H])C[C@@H](O)CC[C@]1(C)[C@@]2([H])Cc5c4CN3C[C@H](C)CC[C@@]3([H])[C@H](C)c4ccc56 1 SMIT11246 MOL010178 itcm_i_16264 16265 3-o-[Β-d-glucopyranosyl(1?)Β-d-glucuropyranosyl]-29-o-[Β-d-glucopyranosyl(1?)-Β-d-glucopyranosyl]azukisapogenol_qt 82801-39-6 101942167 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT09213 MOL007854 itcm_i_16265 16266 hexene 153522-12-4 CCCCC=C 0 SMIT05176 MOL003033 itcm_i_16266 16267 la,5a-bisacetoxy-8-angeloyloxy-3beta,4beta-epoxy-bisabola-7(14),-10-dien-2-one [H][C@@]8(O[C@H]6[C@H](O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@]([H])(O[C@H]5CC[C@@]2(C)[C@@]([H])(CC[C@]4(C)[C@]2([H])CC(=O)[C@]3([H])[C@@]([H])([C@@](C)(O)CC(=O)/C=C(C)\C)CC[C@]34C)C5(C)C)[C@@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@H](C)[C@H](O)C[C@H]8O 0 SMIT11081 MOL010002 itcm_i_16267 16269 euphohelin e 100288-20-8 101586389 C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@H]5[C@](O5)([C@@H](C[C@H](C([C@H]([C@H](O2)[C@@H](C3=O)C)O)(C)C)OC(=O)C)OC(=O)C)C CC1CC23C(C1OC(=O)C4=CC=CC=C4)C5C(O5)(C(CC(C(C(C(O2)C(C3=O)C)O)(C)C)OC(=O)C)OC(=O)C)C 1 SMIT14045 MOL013394 itcm_i_16269 16270 nystose 13133-07-8 166775 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O 0 SMIT10654 TCMID_I_27503 MOL009535 itcm_i_16270 16271 2'-o-beta-glucopyranosyl-5,7,4',5'-tetrahydroxyflavanone 78708-33-5 174157 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O 2 SMIT09178 MOL007812 itcm_i_16271 16272 centellasaponin b 85411973 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O 0 SMIT14616 TCMID_I_3395 itcm_i_16272 16273 voacangine 510-22-5 73255 CHEMBL182120 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC 2 cf_3978 TCMID_I_22581 MOL000528 itcm_i_16273 16274 6'-o-malonylgenistin 51011-05-3 131750882 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O 3 SMIT12561 MOL011690 itcm_i_16274 16275 nitidine chloride TCMID_I_15623 itcm_i_16275 16276 (+)-(z)-methyl epijasmonate 6428089 CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)OC CCC=CCC1C(CCC1=O)CC(=O)OC 0 SMIT13740 MOL013034 itcm_i_16276 16277 icos-5-enoic acid CCCCCCCCCCCCCCC=CCCCC(=O)O CCCCCCCCCCCCCCC=CCCCC(=O)O 0 SMIT06810 MOL004985 itcm_i_16277 16278 methyl-2,6,10-trimethyltridecanoate 560276 CCCC(C)CCCC(C)CCCC(C)C(=O)OC CCCC(C)CCCC(C)CCCC(C)C(=O)OC 0 SMIT05749 MOL003719 itcm_i_16278 16279 icariside c1 108906-50-9 6439265 C/C(=C\CCC(C)(C=C)O)/CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(=CCCC(C)(C=C)O)CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT06353 MOL004429 itcm_i_16279 16281 1-[1-oxo-3(3,4-methylenedioxyphenyl)-2 e-propenyl]pyrrolidine 694735 CHEMBL2203920 C1CCN(C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 1 SMIT17049 TCMID_I_16381 itcm_i_16281 16282 (e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 76472-88-3 69906284 CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C 2 SMIT06727 MOL004881 itcm_i_16282 16283 neryl,acetate 141-12-8 1549025 CHEMBL2268549 CC(=CCC/C(=C\COC(=O)C)/C)C CC(=CCCC(=CCOC(=O)C)C)C 0 SMIT01093 TCMID_I_23688 MOL001284 itcm_i_16283 16284 2,7-dimethyloxepine 1487-99-6 578868 CC1=CC=CC=C(O1)C CC1=CC=CC=C(O1)C 0 SMIT13830 MOL013138 itcm_i_16284 16285 (2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-hydroxy-3-oxoprop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid 9841711 C1=CC(=C(C=C1[C@@H]2[C@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O 2 SMIT08625 MOL007131 itcm_i_16285 16286 (r)-5-((r)-1-(3,4-dihydroxyphenyl)-3-oxobutyl)dihydrofuran-2(3h)-one COC/C2=C/O[C@]3(O[C@@H]1OC(CO)[C@H](O)[C@@H](O)[C@H]1O)CC2C(=O)/C=C3/C 0 SMIT09722 MOL008429 itcm_i_16286 16287 (e)-dodec-5-enal 68820-34-8 5362688 CCCCCC/C=C/CCCC=O CCCCCCC=CCCCC=O 0 SMIT05549 MOL003488 itcm_i_16287 16288 parinaric acid 18427-44-6 107981 CCC=CC=CC=CC=CCCCCCCCC(=O)O CCC=CC=CC=CC=CCCCCCCCC(=O)O 0 SMIT02579 TCMID_I_16655 itcm_i_16288 16289 ara-furan-a 58-61-7 453548 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N 2 SMIT06509 MOL004620 itcm_i_16289 16290 2-decenol 22104-80-9 87630 CCCCCCCC=CCO CCCCCCCC=CCO 0 SMIT11711 MOL010705 itcm_i_16290 16291 1Β-hydroxyeuscaphic acid CC5CCC4(CO)CCC1(C)/C(=C\CC2C1(C)CC[C@@H]3C(C)(C)C(O)C(O)C(O)C23C)[C@@H]4C5(C)O 0 SMIT13296 MOL012552 itcm_i_16291 16292 2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid CCCC/C=C/C/C=C/CCCCCCCCc1cccc(O)c1C(=O)O 1 SMIT03229 TCMID_I_27008 MOL000684 itcm_i_16292 16293 3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromone 161099-37-2 10361658 CHEMBL4085544 CC(=CCC1=C(C(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O)OC)C CC(=CCC1=C(C(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O)OC)C 3 SMIT06722 MOL004875 itcm_i_16293 16294 Β-lonene 53249763 CC1=CC2=C(CC(CC2)(C)C)C=C1 1 SMIT13199 MOL012449 itcm_i_16294 16295 gleditsiosides g C=CC(C)(O)CC/C=C(C)/C(=O)OC%14[C@H](OCC%13O[C@@H](OC(=O)[C@]18CC[C@](C)(C)CC1/C7=C/CC6[C@@]5(C)CC[C@H](OC4OC(CO[C@@H]2OC[C@H](O)[C@@H](O)C2O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](C)(C)C5CC[C@@]6(C)[C@]7(C)CC8)C(O[C@@H]%12OC%11OC9[C@@H](OC[C@@H](O)[C@H]9O[C@@H]%10OC[C@@H](O)C(O)[C@H]%10O)O[C@@H]%11[C@H](O)C%12O)[C@H](O)[C@@H]%13O)OC(C)[C@H](O)[C@@H]%14OC(=O)/C(=C/CCC(C)(O)C=C)CO 0 cf_6444 itcm_i_16295 16296 panicolin 41060-16-6 5320399 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC 3 SMIT05085 TCMID_I_23334 MOL002932 itcm_i_16296 16297 octadecyl bromoacetate 18992-03-5 537046 CCCCCCCCCCCCCCCCCCOC(=O)CBr CCCCCCCCCCCCCCCCCCOC(=O)CBr 0 SMIT12538 MOL011667 itcm_i_16297 16298 gomisin j 66280-25-9 3001686 CHEMBL251864 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O 2 SMIT10174 TCMID_I_8913 MOL008976 itcm_i_16298 16299 duc 504-07-4 649 C1CNC(=O)NC1=O C1CNC(=O)NC1=O 0 SMIT06600 MOL004740 itcm_i_16299 16300 torulene 547-23-9 5281253 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C 0 SMIT13358 TCMID_I_21451 MOL012617 itcm_i_16300 16302 (1r)-2-[(2s)-1-methyl-2-piperidyl]-1-phenyl-ethanol C=C[C@H]1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC=O 0 SMIT07765 MOL006089 itcm_i_16302 16303 (24r)-cycloartane-3beta,24,25-triol 54764687 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C 0 SMIT12653 TCMID_I_27991 MOL011801 itcm_i_16303 16304 (2s)-pentan-2-ol 26184-62-3 2724896 CCC[C@H](C)O CCCC(C)O 0 SMIT11950 MOL010991 itcm_i_16304 16305 isobergapten 482-48-4 68082 CHEMBL141690 COC1=C2C=CC(=O)OC2=C3C=COC3=C1 COC1=C2C=CC(=O)OC2=C3C=COC3=C1 3 SMIT06631 TCMID_I_11246 MOL004775 itcm_i_16305 16306 quercetin-3-o-beta-d-glucuronide 22688-79-5 5274585 CHEMBL520546 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O 3 SMIT08674 TCMID_I_28602 MOL007192|MOL010171 itcm_i_16306 16308 anemonol 66948 C=C1C=CC(=O)O1 0 SMIT14294 TCMID_I_1179 itcm_i_16308 16309 protopanaxtriol 34080-08-5 11468733 CHEMBL255683 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C 0 SMIT19450 TCMID_I_31853 itcm_i_16309 16310 lutein 127-40-2 5281243 CHEMBL173929 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C 0 SMIT14030 TCMID_I_13119 MOL013377 itcm_i_16310 16311 tangerine SMIT18699 TCMID_I_24792 itcm_i_16311 16313 (e,e)-1,3,5-undecatriene 16356-11-9 5367412 CCCCC/C=C/C=C/C=C CCCCCC=CC=CC=C 0 SMIT04490 MOL002197 itcm_i_16313 16315 1,8-cineol 470-82-6 2758 CHEMBL485259 CC1(C2CCC(O1)(CC2)C)C CC1(C2CCC(O1)(CC2)C)C 0 SMIT02680 TCMID_I_24964 itcm_i_16315 16316 tanshinol b 96839-29-1 126071 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O 2 SMIT17853 cf_1891 TCMID_I_20668 itcm_i_16316 16317 denudanolide c 10666988 C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT12925 MOL012125 itcm_i_16317 16318 noskapin 128-62-1 275196 CHEMBL364713 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 SMIT10472 MOL009327 itcm_i_16318 16319 musizin-8-o-Β-d-glucoside 5319972 CHEMBL2204399 CC1=CC2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O 2 SMIT16789 TCMID_I_15124 itcm_i_16319 16320 1'-methoxy-2'-hydroxydihydromollugin 5319446?? COC(=O)c3c(O)c1ccccc1c2OC(C)(C)[C@H](O)[C@@H](OC)c23 2 cf_4507 TCMID_I_13947 MOL003840 itcm_i_16320 16321 isopropylidenkirenol CC4(C)OC[C@@H]([C@]3(C)/C=C\2CC[C@@H]1[C@](C)(CO)C[C@@H](O)C[C@@]1(C)C2CC3)O4 0 SMIT02818 TCMID_I_27049 MOL000161 itcm_i_16321 16322 rubia akane ra-vi COc5ccc(C[C@@H]3C(=O)N[C@@H](C)C(=O)N(C)[C@@H]4Cc1ccc(cc1)Oc2cc(ccc2OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N3C)N(C)C4=O)cc5 3 cf_4525 itcm_i_16322 16323 homocresol 2785-89-9 62465 CHEMBL3186900 CCC1=CC(=C(C=C1)O)OC CCC1=CC(=C(C=C1)O)OC 1 SMIT04596 MOL002334 itcm_i_16323 16324 erycibenin d 16093656 CHEMBL241571 COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O COC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O 2 cf_6435 itcm_i_16324 16325 dehydrovomifoliol 15764-81-5 688492 CHEMBL461278 CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C 0 SMIT10095 TCMID_I_33520 MOL008883 itcm_i_16325 16326 Β-tocopherol 12444426 CC1=CC2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C 1 SMIT17949 TCMID_I_21397 itcm_i_16326 16327 vitetrifolin b 10-22-0 15543011 C[C@@H]1C[C@@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)OC(=O)C 1 SMIT00828 TCMID_I_22553 MOL011928 itcm_i_16327 16328 vicenin 1 44257662 C1[C@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O 3 cf_3002 TCMID_I_22448 itcm_i_16328 16329 apigenin-7-o-(6'-butyryl-beta-glucopyranoside) CCCC(=O)[C@H](O)[C@H]4O[C@@H](Oc3cc(O)c2c(=O)cc(c1ccc(O)cc1)oc2c3)[C@H](O)C(=O)[C@@H]4O 3 SMIT08348 MOL006783 itcm_i_16329 16330 jinkohol ii 86703-03-9 101603330 C[C@H]1CC[C@H]2[C@]13CC[C@H](C3)[C@H](C2(C)C)O CC1CCC2C13CCC(C3)C(C2(C)C)O 0 cf_1314 TCMID_I_11868 itcm_i_16330 16331 rheosmin 5471-51-2 21648 CHEMBL105912 CC(=O)CCC1=CC=C(C=C1)O CC(=O)CCC1=CC=C(C=C1)O 1 SMIT04560 MOL002287 itcm_i_16331 16332 ga30 C=C1C[C@]25C[C@@H]1[C@@H](O)C[C@H]2[C@@]34/C=C\[C@H](O)[C@@](C)(C(=O)O3)[C@H]4[C@@H]5C(=O)O 0 SMIT03788 TCMID_I_26386 MOL001350 itcm_i_16332 16333 spinosin_qt 16049-42-6 5317357 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O 3 SMIT08391 MOL006837 itcm_i_16333 16334 3,5,7,2'6'-pentahydroxyflavanone 157633 CHEMBL465772 C1=CC(=C(C(=C1)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT17131 TCMID_I_16833 itcm_i_16334 16335 dipentene TCMID_I_6481 itcm_i_16335 16336 4-o-methylgallic acid 883555 78016 CHEMBL118992 COC1=C(C=C(C=C1O)C(=O)O)O COC1=C(C=C(C=C1O)C(=O)O)O 1 SMIT05934 MOL003934 itcm_i_16336 16337 zerumbone 471-05-6 5470187 CHEMBL245412 C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C 0 SMIT06255 TCMID_I_22968 MOL004314 itcm_i_16337 16339 c-curarine 7168-64-1 5281386 C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C 2 SMIT04357 TCMID_I_4376 MOL002041 itcm_i_16339 16340 14-o-cinnamoylneoline 10125392 CHEMBL178589 C1=CC(=CN=C1)C2=CC3=NC(=NN3C(=N2)N)C4=CC=CO4 4 SMIT14681 TCMID_I_3713 itcm_i_16340 16341 3,4-dimethylheptane 922-28-1 13534 CCCC(C)C(C)CC CCCC(C)C(C)CC 0 SMIT07071 MOL005289 itcm_i_16341 16342 (2r,3r,4s)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-5,7-dimethoxy-2,3-dimethylol-tetralin-6-ol 14464-90-5 11711453 CHEMBL455365 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO 2 SMIT08003 MOL006364 itcm_i_16342 16343 17-hydroxytriptonide SMIT15926 TCMID_I_10816 itcm_i_16343 16344 bisabolenol b SMIT01776 TCMID_I_23500 itcm_i_16344 16345 tgl 41755-77-5 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 0 SMIT06061 MOL004082 itcm_i_16345 16346 3,7,11-trimethyl-1-dodecanol 6750-34-1 138824 CC(C)CCCC(C)CCCC(C)CCO CC(C)CCCC(C)CCCC(C)CCO 0 SMIT04081 MOL001711 itcm_i_16346 16347 (3s)-3-methylcyclohexan-1-one 24965-87-5 7057964 C[C@H]1CCCC(=O)C1 CC1CCCC(=O)C1 0 SMIT12689 MOL011841 itcm_i_16347 16348 regaloside a 114420-66-5 5459131 CHEMBL1991531 C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O 1 SMIT10604 TCMID_I_18556 MOL009480 itcm_i_16348 16349 isofernene 1750-35-2 12311007 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCCC5(C)C)C)C)C)C 0 SMIT12320 TCMID_I_11422 MOL011414 itcm_i_16349 16350 18797-79-0 18797-79-0 177014 CHEMBL4126384 C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O 2 SMIT06160 MOL004198 itcm_i_16350 16351 isohyperoside 35589-21-0 5748375 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O 3 SMIT13513 TCMID_I_11458 MOL012782 itcm_i_16351 16352 dehydroaromadendrene 91746711 C[C@H]1CCC2C1[C@@H]3[C@@H](C3(C)C)CC=C2C CC1CCC2C1C3C(C3(C)C)CC=C2C 0 SMIT06029 cf_6742 MOL004045 itcm_i_16352 16353 crpytopine SMIT19151 TCMID_I_30830 itcm_i_16353 16354 Γ-eudesmol c2ccc(Nc1ccccn1)cc2 2 SMIT03649 MOL001195 itcm_i_16354 16355 nonyl cyclopropane 74663-85-7 522556 CCCCCCCCCC1CC1 CCCCCCCCCC1CC1 0 SMIT16891 TCMID_I_15690 itcm_i_16355 16356 bisacurone 120681-81-4 14287397 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O 0 SMIT14485 TCMID_I_2428 itcm_i_16356 16357 (4e,6e)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one 332371-82-1 10613719 CHEMBL475829 C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCC(=O)C=CC=CC2=CC=C(C=C2)O)O 2 SMIT02752 MOL000074 itcm_i_16357 16358 butein 487-52-5 5281222 CHEMBL128000 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O 2 SMIT05121 TCMID_I_2779 MOL002974 itcm_i_16358 16359 triptotin O[C@@H]1C([C@@]23[C@@H](CC1)[C@]1([C@H](C[C@@H]2O3)[C@@]2([C@@](CC1)([C@@H]1[C@@](CC2)(CC[C@](C1)(C(=O)O)C)C)C)C)C)(C)C SMIT19040 TCMID_I_27095 MOL003250 itcm_i_16359 16360 ardisiamamilloside c_qt 310396-63-5 [H][C@@]9(O[C@@H]1[C@@H](O)C(O)[C@@H](CO)O[C@@]1([H])O[C@H]8CO[C@@]([H])(O[C@H]6CC[C@]5(C)[C@@]4([H])C/C=C\3[C@]2([H])C[C@@](C)(CO)CC[C@]2([H])[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])C6(C)C)C(O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]8O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O 0 SMIT11972 MOL011014 itcm_i_16360 16361 ruvoside 6859-20-7 101650325 CHEMBL3794042 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)OC)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O 0 SMIT06284 TCMID_I_19075 MOL004349 itcm_i_16361 16362 zinc04661833 472-80-0 519915 CC1=C(C(CCC1)(C)C)C=CC(C)O CC1=C(C(CCC1)(C)C)C=CC(C)O 0 SMIT03819 MOL001383 itcm_i_16362 16363 4-ethylcyclohexanol 4534-74-1 78293 CCC1CCC(CC1)O CCC1CCC(CC1)O 0 SMIT05531 MOL003468 itcm_i_16363 16364 东莨菪碱 5184 CHEMBL13030 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 1 SMIT18483 TCMID_I_23969 itcm_i_16364 16365 santalyl acetate 1323-00-8 5352140 C/C(=C\CCC1(C2CCC(C2)C1=C)C)/COC(=O)C CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C 0 SMIT08947 MOL007533 itcm_i_16365 16366 periplocae oligosaccharide d2 CO[C@H]1CC(=O)O[C@@H](C)[C@@H]1O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H]3OCC(=O)O[C@@H]23)[C@@H](C)O4)[C@@H](C)O5)[C@@H](C)O6 0 cf_5604 TCMID_I_16926 itcm_i_16366 16367 5,7,2,5-tetrahydroxy-8,6-dimethoxyflavone 5271991 CHEMBL465771 COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O 3 SMIT01177 TCMID_I_21078 MOL002909 itcm_i_16367 16368 1-[2,4-dihydroxy-6-[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 60-81-1 6072 CHEMBL245067 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O 2 SMIT09732 MOL008440 itcm_i_16368 16369 isoguanine 3373-53-3 76900 CHEMBL506639 C1=NC2=NC(=O)NC(=C2N1)N C1=NC2=NC(=O)NC(=C2N1)N 2 SMIT04017 cf_259 TCMID_I_11445 MOL001632 itcm_i_16369 16370 schisanlactone e 136040-43-2 14844611 CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]([C@]4(C5)CCC(=O)O)C(=C)C)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C 0 SMIT10384 TCMID_I_19468 MOL009224 itcm_i_16370 16372 shekanin 611-40-5 5281810 CHEMBL520214 COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 3 SMIT05789 MOL003766 itcm_i_16372 16373 (6r)-2,6-dimethyloctane 11413903 CC[C@@H](C)CCCC(C)C CCC(C)CCCC(C)C 0 SMIT03381 MOL000872 itcm_i_16373 16374 1-hydroxy-2-methyl-6-methoxyanthraquinone COc3ccc2c(=O)c1c(O)c(C)ccc1c(=O)c2c3 2 SMIT07806 cf_4504 TCMID_I_10501 MOL006145 itcm_i_16374 16375 obacunone TCMID_I_15875 MOL013352 itcm_i_16375 16376 taxine a (i) SMIT19484 TCMID_I_31974 itcm_i_16376 16377 trigoneoside va 102093310 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 cf_2994 TCMID_I_21655 itcm_i_16377 16379 cimicifugamide 155159-01-6 5318530 COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC)O COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O 2 SMIT12865 MOL012051 itcm_i_16379 16380 osmanthuside h 149155-70-4 192437 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O 1 SMIT08280 TCMID_I_16243 MOL006711 itcm_i_16380 16381 (2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8ar,9r,12as,14ar,14br)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2s,3r,4r,5r,6s)-3,4,5-trihy 115330-90-0 188384 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT12642 MOL011790 itcm_i_16381 16382 desacetylanguidine 2623-22-5 429922 CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C 0 SMIT09070 MOL007688 itcm_i_16382 16383 tangeretin TCMID_I_20654 MOL005814 itcm_i_16383 16384 vitamin b1.mol2 C=C(C)C4CCC5(C(=O)O)C[C@H](C)C3[C@H](CC[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@H]1CC[C@]23C)[C@@H]45 0 SMIT07280 MOL005535 itcm_i_16384 16385 trigoneoside xb 10677252 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 cf_2998 TCMID_I_21659 itcm_i_16385 16386 gamma-tocotrienol 14101-61-2 5282349 CHEMBL120697 CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O 1 SMIT04882 TCMID_I_27228 MOL002684 itcm_i_16386 16387 phenol, 4-(3-(benzoyloxy)-1-propenyl)-2-methoxy- 4159-29-9 6441293 COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O 2 SMIT12981 MOL012187 itcm_i_16387 16388 3-formylindole 487-89-8 10256 CHEMBL147741 C1=CC=C2C(=C1)C(=CN2)C=O C1=CC=C2C(=C1)C(=CN2)C=O 2 SMIT04127 MOL001762 itcm_i_16388 16389 6,7,10-trihydroxy-8-octadecenoic acid 91089893 CCCCCCCCC(C=CC(C(CCCCC(=O)O)O)O)O CCCCCCCCC(C=CC(C(CCCCC(=O)O)O)O)O 0 SMIT03751 MOL001307 itcm_i_16389 16390 pseudocarpaine 12305270 C[C@@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C 0 SMIT05497 TCMID_I_18008 MOL003424 itcm_i_16390 16391 5-ene-methyl-7,12-didehydroxy-cholate-3-o-α-l-rhamnopyranosyl-(1->4)-β-d-glucuronopyranoside COC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]4C/C=C\3C[C@@H](O[C@@H]2OC([C@H](O)O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@H]4CC[C@]56C 0 cf_4808 itcm_i_16391 16392 guaia-1(10),11-dien-15-al CO[C@H]5/C=C\2[C@H]1CC(C)(C)CC[C@@]1(CO)CC[C@@]23[C@@H](C)[C@]36CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)C56 0 SMIT11557 MOL010521 itcm_i_16392 16393 pyrocinchonic anhydride 766-39-2 13010 CHEMBL2270559 CC1=C(C(=O)OC1=O)C CC1=C(C(=O)OC1=O)C 0 SMIT06917 MOL005114 itcm_i_16393 16394 trans-2-nonen-1-ol 31502-14-4 5364941 CHEMBL2228466 CCCCCC/C=C/CO CCCCCCC=CCO 0 SMIT04453 MOL002154 itcm_i_16394 16395 3,4-di-o-caffeoylquinic acid 14534-61-3 5281780 CHEMBL249448 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O 2 SMIT00887 TCMID_I_5413 MOL007244 itcm_i_16395 16396 cynanversicoside g_qt 1 44208031 C[C@H]1[C@H]([C@H](C[C@H](O1)O)OC)O 0 SMIT08454 MOL006914 itcm_i_16396 16397 kushenol j_qt 101236-48-0 COc3ccc(C2Oc1cc(O)ccc1C(=O)[C@@H]2O)cc3 2 SMIT08206 MOL006620 itcm_i_16397 16398 emmatein SMIT02113 TCMID_I_24379 itcm_i_16398 16399 4-terpineol 562-74-3 11230 CHEMBL507795 CC1=CCC(CC1)(C(C)C)O CC1=CCC(CC1)(C(C)C)O 0 SMIT06641 TCMID_I_39437 MOL004786 itcm_i_16399 16400 isouvaretin 61463-03-4 151670 COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O 3 SMIT10532 TCMID_I_11748 MOL009397 itcm_i_16400 16401 myrcene 123-35-3 31253 CHEMBL455491 CC(=CCCC(=C)C=C)C CC(=CCCC(=C)C=C)C 0 SMIT02845 TCMID_I_15138 MOL000197 itcm_i_16401 16402 isobutyl tiglate 61692-84-0 5367806 C/C=C(\C)/C(=O)OCC(C)C CC=C(C)C(=O)OCC(C)C 0 SMIT05216 MOL003082 itcm_i_16402 16403 potassium TCMID_I_33127 itcm_i_16403 16405 ethyl protocatechuate 3943-89-3 77547 CHEMBL486216 CCOC(=O)C1=CC(=C(C=C1)O)O CCOC(=O)C1=CC(=C(C=C1)O)O 1 SMIT06548 TCMID_I_33613 MOL004666 itcm_i_16405 16406 dihydrotanshinlactone Cc1cccc4c1ccc3c2OCCc2oc(=O)c34 3 SMIT08603 MOL007100 itcm_i_16406 16407 acrylophenone 768-03-6 13028 CHEMBL3099615 C=CC(=O)C1=CC=CC=C1 C=CC(=O)C1=CC=CC=C1 1 SMIT12974 TCMID_I_32611 MOL012180 itcm_i_16407 16408 sophoraflavone a_qt 105594-08-9 184512 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT05698 MOL003660 itcm_i_16408 16409 meso-3,5-diacetoxy-1,7-bis-(4-hydroxy-3-methoxyphenyl)heptane SMIT16472 TCMID_I_13795 itcm_i_16409 16410 majoroside_qt 11028-71-0 CC1=C2[C@@H](C[C@H]1O)C(=CO[C@@H]2O)C(=O)OC SMIT09161 MOL007788 itcm_i_16410 16412 isoacteoside TCMID_I_11192 itcm_i_16412 16413 caruilignan d 10850329 CHEMBL4574027 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3COC(=O)[C@H]3CO2 COC1=CC(=CC(=C1O)OC)C2C3COC(=O)C3CO2 1 SMIT14593 TCMID_I_3230 itcm_i_16413 16414 (4r)-4-hydroxy-4-[(e,3r)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 11229837 CHEMBL3792568 CC1=CC(=O)CC([C@@]1(/C=C/[C@@H](C)O)O)(C)C 0 SMIT13292 MOL012548 itcm_i_16414 16415 curculigosaponin j_qt [H][C@]/34CC[C@]2(C)[C@@]([H])([C@@](C)(O)[C@H](O)[C@@]1([H])OC[C@@H](C)[C@@H]1C)CC[C@@]2(O)C3=C\C(=O)[C@@]5([H])C[C@@H](O)[C@@H](O)C[C@]45C 0 SMIT06116 MOL004150 itcm_i_16415 16416 periplocoside c 114828-47-6 163943 CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)CO7)O)C)C)OC CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)CO7)O)C)C)OC 0 SMIT07395 cf_5611 TCMID_I_16933 MOL005671 itcm_i_16416 16417 procyanidin d 15514-06-4 130556 CHEMBL1253314 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT10256 MOL009073 itcm_i_16417 16419 7-(beta-xylosyl)cephalomannine_qt [C@H]1(C(=O)[C@]2([C@H]([C@H]([C@]3(C(C1=C([C@@H](C3)OC(=C)[C@@H]([C@H](C1=CC=CC=C1)NC(=O)/C(=C/C)/C)O)C)(C)C)O)OC(=O)C1=CC=CC=C1)[C@]1([C@@H](C[C@@H]2O)OC1)OC(=O)C)C)OC(=O)C SMIT09693 MOL008393 itcm_i_16419 16420 pyg 87-66-1 1057 CHEMBL307145 C1=CC(=C(C(=C1)O)O)O C1=CC(=C(C(=C1)O)O)O 1 SMIT02776 MOL000106 itcm_i_16420 16421 bidentatoside ii 101129998 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@@H](C(=O)O)OCC(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(C(=O)O)OCC(=O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT14471 TCMID_I_2364 itcm_i_16421 16422 3,7,11-trimethyl-dodeca-2,4,6,10-tetraenal 5365928 CC(=CCC/C(=C/C=C/C(=C/C=O)/C)/C)C CC(=CCCC(=CC=CC(=CC=O)C)C)C 0 SMIT11109 MOL010034 itcm_i_16422 16423 (e,z)-farnesol 3879-60-5 1549109 CHEMBL488357 CC(=CCC/C(=C\CC/C(=C/CO)/C)/C)C CC(=CCCC(=CCCC(=CCO)C)C)C 0 SMIT05246 MOL003112 itcm_i_16423 16424 8-hydroxy-10-acetoxythymol 9-o-angelate C/C=C(C)\C(=O)OC[C@@](O)(COC(C)=O)c1ccc(C)cc1O 1 SMIT15800 cf_4400 TCMID_I_9760 itcm_i_16424 16425 (2s)-3-methoxypropane-1,2-diol 71484-94-1 156179 COC[C@H](CO)O COCC(CO)O 0 SMIT13944 MOL013266 itcm_i_16425 16426 (2r,3r,3as)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one 38276-59-4 100199 CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4 CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4 1 SMIT02933 MOL000308 itcm_i_16426 16427 pseudo-ginsenoside f11 44144289 CC1C(C(C([C@@H](O1)OC2[C@@H](OC(C(C2O)O)CO)OC3C[C@@]4(C(CC(C5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)C)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT13582 MOL012856 itcm_i_16427 16428 edpetiline itcm_i_16428 16429 3-[(2r)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril 27495-36-9 161570 CC(C)([C@@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O 2 SMIT06902 MOL005094 itcm_i_16429 16430 timosaponin bii_qt 136656-07-0 44575945 CHEMBL454275 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT06430 MOL004516 itcm_i_16430 16431 ginsenoside rs1_qt 87733-67-3 101596947 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C 0 SMIT13103 MOL012339 itcm_i_16431 16432 secologanic dibutylacetal C=CC1C(CC(OCCCCC)OCCCCC)/C(C(=O)OC)=C\O[C@H]1O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O 0 SMIT05157 MOL003013 itcm_i_16432 16433 (z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein 4206-58-0 5280802 CHEMBL225067 COC1=CC(=CC(=C1O)OC)/C=C/C=O COC1=CC(=CC(=C1O)OC)C=CC=O 1 SMIT09000 MOL007596 itcm_i_16433 16434 butyricacid, 4-tridecyl ester 68140-46-5 109166 CCCCCCCCCCCCCOC(=O)CC(C=CCCCCCCCCCC)C(=O)O CCCCCCCCCCCCCOC(=O)CC(C=CCCCCCCCCCC)C(=O)O 0 SMIT08467 MOL006928 itcm_i_16434 16435 2-ethyl-p-xylene 1758-88-9 15653 CCC1=C(C=CC(=C1)C)C CCC1=C(C=CC(=C1)C)C 1 SMIT06798 MOL004969 itcm_i_16435 16436 campesterol-3-o-Β-d-(6-o-palmityl)glucopyranoside CCCCCCCCCCCCCCCC(=O)OC[C@H]5O[C@@H](O[C@@H]4CC[C@]1(C)/C(=C\C[C@@H]2C1CC[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]23)C4)[C@H](O)[C@@H](O)[C@@H]5O 0 SMIT03765 MOL001325 itcm_i_16436 16437 2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran SMIT19116 TCMID_I_30697 itcm_i_16437 16438 esculentoside m_qt COc5cc([C@H]4CC(=O)c3c(O)cc(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2OC[C@](O)(CO)[C@@H]2O)cc3O4)ccc5O 2 SMIT05843 MOL003827 itcm_i_16438 16439 gamma-carotene 472-93-5 5280791 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C 0 SMIT11309 TCMID_I_30748 MOL010248 itcm_i_16439 16440 gleditschia saponin SMIT18615 TCMID_I_24444 itcm_i_16440 16441 saffloryellow 71463725 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)(O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5C3OC(C(C5O)O)CO)O)O 1 SMIT02318 TCMID_I_24853 itcm_i_16441 16442 3-methylundecane 1002-43-3 13845 CCCCCCCCC(C)CC CCCCCCCCC(C)CC 0 SMIT07076 TCMID_I_32629 MOL005295 itcm_i_16442 16443 undecyl acetate 1731-81-3 15605 CHEMBL2228459 CCCCCCCCCCCOC(=O)C CCCCCCCCCCCOC(=O)C 0 SMIT07532 MOL005829 itcm_i_16443 16444 azuleno(4,5-b)furan-2(3h)-one, decahydro-4-hydroxy-3-methyl-6,9-bis(methylene)-, (3r-(3alpha,3abeta,4alpha,6abeta,9abeta,9balpha))- 107259-46-1 147111 C[C@@H]1[C@@H]2[C@@H](CC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)O CC1C2C(CC(=C)C3CCC(=C)C3C2OC1=O)O 0 SMIT10451 MOL009300 itcm_i_16444 16445 nouracid cs 80 141-22-0 643684 CHEMBL3186422 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O CCCCCCC(CC=CCCCCCCCC(=O)O)O 0 SMIT09468 MOL008143 itcm_i_16445 16446 2-hydroxy-1,8-dimethoxy-7-methoxymethylanthracenequinone C/C=C(C)/C=C/C=C(C)/C=C/C1/C(Cl)=C(C)\C(OC)=C/C1Cl 0 SMIT10634 MOL009513 itcm_i_16446 16447 28-deacetylbelamcandal 138521-96-7 6440311 CC(=CCCC(=C)/C=C/C=C(/CO)\[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C 0 SMIT05773 MOL003746 itcm_i_16447 16448 4-hydroxybenzoylcholine 5094-31-5 151252 C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O 1 SMIT13732 TCMID_I_23869 MOL013026 itcm_i_16448 16449 7-(2',6'-dihydroxy-7'-methyl-3'-methyleneocta-7'-en-1-oxy)-8-methoxycoumarin C=C(C)[C@@H](O)CCC(=C)[C@@H](O)COc2ccc1ccc(=O)oc1c2OC 2 cf_3056 TCMID_I_6039 itcm_i_16449 16450 4-acetoxy-2,3-bis(3,4,5-trimethoxybenzyl)-1-butanol 5319800 CC(=O)OCC(CC1=CC(=C(C(=C1)OC)OC)OC)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO 2 cf_3046 TCMID_I_136 itcm_i_16450 16451 5,6-dihydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromone 10043097 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC 3 SMIT11486 MOL010435 itcm_i_16451 16452 salicylaldoxime 94-67-7 135408751 C1=CC=C(C(=C1)/C=N/O)O C1=CC=C(C(=C1)C=NO)O 1 SMIT08745 MOL007277 itcm_i_16452 16453 2-methoxy-3-methyl-9,10-anthraquinone 10514946 CHEMBL3912565 CC1=CC2=C(C=C1OC)C(=O)C3=CC=CC=C3C2=O 2 SMIT04046 MOL001670 itcm_i_16453 16454 fuzitine 142287-96-5 72201752 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O)OC)OC)C.[OH-] C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)O)OC)OC)C.[OH-] 2 SMIT04659 TCMID_I_8042 MOL002417 itcm_i_16454 16455 scabrans g5_qt 20831-76-9 88708 CHEMBL508320 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT03197 MOL000647 itcm_i_16455 16456 glycoside h2 73529-43-8 73852569 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]([C@@H]6C(C)O[C@H]7C([C@H]([C@H]([C@H](O7)C)O)OC)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)C)OC(=O)C)OC)O CC1C(C(C(C(O1)OC(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O 0 SMIT07379 cf_5599 MOL005653 itcm_i_16456 16457 24268-41-5 24268-41-5 6442374 CHEMBL509404 C/C/1=C/C(=O)C2=C(C/C(=C\CC1)/C)OC=C2C CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C 1 SMIT03632 MOL001172 itcm_i_16457 16458 epibetulinic acid 38736-77-5 485711 CHEMBL519059 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O 0 SMIT03753 MOL001310 itcm_i_16458 16459 heptanol 111-70-6 8129 CHEMBL273459 CCCCCCCO CCCCCCCO 0 SMIT05566 TCMID_I_23858 MOL003507 itcm_i_16459 16460 15-epileopersin b 101685704 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C)C CC(=O)OC1(C(=O)CC2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)C 0 SMIT15262 TCMID_I_6945 itcm_i_16460 16461 diisobutyl succinate 925-06-4 70214 CC(C)COC(=O)CCC(=O)OCC(C)C CC(C)COC(=O)CCC(=O)OCC(C)C 0 SMIT12244 MOL011322 itcm_i_16461 16462 euphoscopin k 126239-91-6 CC(=O)OC3CC(=O)C(C)(C)/C=C\C(C)C(O)C2(O)CC(C)C(OC(=O)c1ccccc1)C2/C=C3/C 1 SMIT14063 MOL013412 itcm_i_16462 16463 civetone 542-46-1 5315941 C1CCC/C=C\CCCCCCCC(=O)CCC1 C1CCCC=CCCCCCCCC(=O)CCC1 0 SMIT10215 TCMID_I_3780 MOL009026 itcm_i_16463 16464 4-guanidino-1-butanol 17581-95-2 5317848 C(CCO)CN=C(N)N C(CCO)CN=C(N)N 0 cf_5859 TCMID_I_9067 MOL001443 itcm_i_16464 16465 ruvoside_qt 6859-20-7 101650325 CHEMBL3794042 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)OC)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O 0 SMIT06285 MOL004350 itcm_i_16465 16466 dihydrocatalpol 5705531 CHEMBL471185 C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O 0 SMIT05731 TCMID_I_5556 MOL003700 itcm_i_16466 16467 kaempferol 3-o-rhamnoside 482-39-3 5316673 CHEMBL240528 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 SMIT11924 MOL010961 itcm_i_16467 16468 alexandrin 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT02926 MOL000295|MOL001929|MOL003770|MOL005398 itcm_i_16468 16469 periplocoside c_qt [H][C@@]3(O)[C@H](O)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)O[C@H](Oc2c(O)cc(C(=O)O)cc2O)[C@@H]3C=[OH+].[H] 2 SMIT07392 MOL005668 itcm_i_16469 16470 2-methoxyfuranodiene 6325622 C/C/1=C\CC2=C(C/C(=C/C(C1)OC)/C)OC=C2C CC1=CCC2=C(CC(=CC(C1)OC)C)OC=C2C 1 SMIT03628 MOL001160 itcm_i_16470 16471 schinindiol 5321167 C/C(=C\COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/CCC(C(C)(C)O)O CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)CCC(C(C)(C)O)O 2 cf_3074 TCMID_I_19456 itcm_i_16471 16473 methoxyacetic acid,3-tridecyl ester CCCCCCCCCCC[C@H](OC(COC)=O)CC 0 SMIT12503 MOL011632 itcm_i_16473 16474 hydroxybenzoyl-coumaricanhydride O=C(/C=C\c1ccc(O)cc1)OC(=O)c4c(c2ccc(O)cc2)c(=O)c3cccc(c3O)c4=O 3 SMIT04949 MOL002760 itcm_i_16474 16475 deoxyribonolactone 34371-14-7 161815 CHEMBL98888 C1[C@@H]([C@H](OC1=O)CO)O C1C(C(OC1=O)CO)O 0 SMIT03288 MOL000758 itcm_i_16475 16476 ppi 68990-37-4 1032 CHEMBL14021 CCC(=O)O CCC(=O)O 0 SMIT06390 MOL004470 itcm_i_16476 16478 o-veratryl alcohol 5653-67-8 79738 COC1=CC=CC(=C1OC)CO COC1=CC=CC(=C1OC)CO 1 SMIT13535 MOL012805 itcm_i_16478 16479 deacetylasperulosidic acid _qt 14259-55-3 12315350 C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO 0 SMIT04042 MOL001665 itcm_i_16479 16480 cynanoside,s_qt Cc1occc1C(=O)O[C@H]3C/C=C\2C[C@H](O)[C@@H](O)CC2C3CC(=O)O 1 SMIT08452 MOL006912 itcm_i_16480 16482 mogroside Ⅱb_qt COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11205 MOL010135 itcm_i_16482 16483 borneol TCMID_I_2550 itcm_i_16483 16484 trans-Β-bergamotene 55123-21-2 21587486 CC(=CCC[C@@]1([C@@H]2CCC(=C)[C@H]1C2)C)C CC(=CCCC1(C2CCC(=C)C1C2)C)C 0 SMIT03656 MOL001204 itcm_i_16484 16485 3-epi-oleanolic acid-28-o-alpha-l-rhamno-pyranosyl-(1-b58666)-beta-d-glucopyranoside SMIT19080 TCMID_I_30468 itcm_i_16485 16486 l(+)-arginine itcm_i_16486 16487 atratoglaucoside b 44584777 CHEMBL447384 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)O)O[C@H]4CC[C@@]5([C@H]6CC=C7[C@@H]8[C@@H](CO[C@@]8(OC7=O)C)OC(=O)[C@H]6CC=C5C4)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(C(C3OC)O)OC4CCC5(C6CC=C7C8C(COC8(OC7=O)C)OC(=O)C6CC=C5C4)C)C)C)OC)O 0 cf_574 TCMID_I_1992 MOL006872 itcm_i_16487 16488 5,8-dihydroxy-2-(2-phenylethyl) chromone 129670 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O 3 SMIT18993 TCMID_I_25878 itcm_i_16488 16489 melianodiol 32764-64-0 15560457 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@@H](C(C)(C)O)O)C CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(OC5O)C(C(C)(C)O)O)C)C)C 0 SMIT11669 cf_3671 TCMID_I_13660 MOL010659 itcm_i_16489 16490 mohsenone 319858 COC1=C(C(=O)C(=C(C1=O)SCCCC2=CC=CC=C2)Cl)OC 1 cf_3763 TCMID_I_14887 itcm_i_16490 16491 kaempferol 3-o-.beta.-d-glucopyranoside O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC1=C(OC2=CC=CC(=C2C1=O)O)C1=CC=C(O)C=C1)CO SMIT12054 MOL011118 itcm_i_16491 16492 aloinum 1415-73-2 12305761 CHEMBL2103763 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO 2 SMIT06877 MOL005060 itcm_i_16492 16493 aster saponin d CO[C@H](CO[C@H]2O[C@@H](CO)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O)c3ccc(O)c(O)c3 2 SMIT11495 MOL010444 itcm_i_16493 16494 cis-4-hydroxy-l-proline 618-27-9 440015 CHEMBL1233477 C1[C@@H](CN[C@@H]1C(=O)O)O C1C(CNC1C(=O)O)O 0 SMIT08988 MOL007579 itcm_i_16494 16495 triptinin b 189389-05-7 10064252 CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O CC1=C(CCC2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O 1 SMIT18059 TCMID_I_21978 MOL003229 itcm_i_16495 16496 515-69-5 515-69-5 10586 CC1=CCC(CC1)C(C)(CCC=C(C)C)O CC1=CCC(CC1)C(C)(CCC=C(C)C)O 0 SMIT13362 MOL012622 itcm_i_16496 16497 caryophyllene oxide 1139-30-6 1742210 CHEMBL508894 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 CC1(CC2C1CCC3(C(O3)CCC2=C)C)C 0 SMIT02478 TCMID_I_25173 MOL012255 itcm_i_16497 16498 pyroterebaldehyde 5362-50-5 21457 CC(=CCC=O)C CC(=CCC=O)C 0 SMIT09895 MOL008651 itcm_i_16498 16500 methyl (e)-hexadec-2-enoate 29960-49-4 5362679 CCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCCC=CC(=O)OC 0 SMIT09864 MOL008602 itcm_i_16500 16501 3-Β-hydroxymethylenetanshiquinone 5318290 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H](C4=C)O 2 SMIT15888 TCMID_I_10491 itcm_i_16501 16502 1-(4-hydroxyphenyl)acetone 770-39-8 7019274 CHEMBL1090553 CC(=O)CC1=CC=C(C=C1)O CC(=O)CC1=CC=C(C=C1)O 1 SMIT13040 MOL012264 itcm_i_16502 16503 (8)-gingerol 23513-08-8 168114 CHEMBL1095671 CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT04719 MOL002497 itcm_i_16503 16504 2-methyl cardol 5319544 CHEMBL470555 CCC/C=C\C/C=C\CCCCCCCC1=CC(=C(C(=C1)O)C)O 1 SMIT04519 TCMID_I_25514 MOL002233 itcm_i_16504 16505 (2r,3r,4s)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol 26568-14-9 COc1cc2C[C@@H](CO)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)c2cc1O 2 SMIT05381 MOL003283 itcm_i_16505 16506 goshuyuamideii CC(C)/C2=C/[C@H]1[C@@H](CC[C@@]1(C)O)/C(=C/S(=O)(=O)O)CC2 0 SMIT06006 TCMID_I_8957 MOL004019 itcm_i_16506 16507 dihydronitidine 13063-06-4 99641 CHEMBL487807 CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC 3 SMIT06895 MOL005086 itcm_i_16507 16508 2-methylthiophene 554-14-3 11126 CC1=CC=CS1 CC1=CC=CS1 1 SMIT10319 MOL009150 itcm_i_16508 16509 3,7-dimethyloct-1,5,7-trien-3-ol 20053-88-7 5366264 CC(=C)/C=C/CC(C)(C=C)O CC(=C)C=CCC(C)(C=C)O 0 SMIT12726 MOL011884 itcm_i_16509 16510 obacunoic,acid 751-29-1 54611038 C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O 1 SMIT01075 TCMID_I_15874 MOL006410 itcm_i_16510 16511 panasterone a SMIT02430 TCMID_I_25135 itcm_i_16511 16512 7-hydroxy-4'-methoxy-2',5'-dioxo-4-[(3r)-2',7-dihydroxy-4'-methoxyisoflavan-5'-yl]isoflavane COc3cc(O)c(C2COc1cc(O)ccc1C2)cc3c6c(OC)c(=O)cc([C@H]5COc4cc(O)ccc4C5)c6=O 3 SMIT05114 MOL002967 itcm_i_16512 16513 2,6,10,14-tetramethyl-hexadecane 638-36-8 12523 CCC(C)CCCC(C)CCCC(C)CCCC(C)C CCC(C)CCCC(C)CCCC(C)CCCC(C)C 0 SMIT13710 TCMID_I_40510 MOL013003 itcm_i_16513 16514 creatinine TCMID_I_4223 itcm_i_16514 16515 jionoside b COc5ccc(CCO[C@@H]4OC(CO[C@H]1OC(CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4O)cc5O 2 SMIT05745 MOL003715 itcm_i_16515 16516 adenine,pedatisectine b 73-24-5 190 CHEMBL226345 C1=NC2=NC=NC(=C2N1)N C1=NC2=NC=NC(=C2N1)N 2 cf_6717 itcm_i_16516 16517 buergerinin f 11367239 C[C@@]12C[C@@H]3[C@](O1)(CCO3)CCO2 CC12CC3C(O1)(CCO3)CCO2 0 SMIT14515 cf_5682 TCMID_I_2707 itcm_i_16517 16519 dihydrooroselol 3804-70-4 92201 CHEMBL201152 CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 SMIT02264 TCMID_I_24727 itcm_i_16519 16520 1,2-bis(4-hydroxy-3-methoxyphenyl)-1,3-propanediol 12468617 COC1=C(C=CC(=C1)[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)O 2 SMIT09557 MOL008241 itcm_i_16520 16521 m-tolualdehyde 620-23-5 12105 CHEMBL4475423 CC1=CC(=CC=C1)C=O CC1=CC(=CC=C1)C=O 1 SMIT10669 TCMID_I_24384 MOL009552 itcm_i_16521 16522 sinapyl alcohol 537-33-7 5280507 CHEMBL1800816 COC1=CC(=CC(=C1O)OC)/C=C/CO COC1=CC(=CC(=C1O)OC)C=CCO 1 SMIT04285 TCMID_I_19906 MOL001952 itcm_i_16522 16523 n-oxytuberostemonine 232921-40-3 [H][C@@]5([C@]1([H])C[C@@]3([H])[C@@]2([H])[C@](N)(CCCC[N@+]12O)[C@@H](CC)[C@]4([H])OC(=O)[C@H](C)[C@]34C)C[C@H](C)C(=O)O5.[H] 0 SMIT10535 MOL009400 itcm_i_16523 16524 amygdalinnerolidel SMIT01846 TCMID_I_23658 itcm_i_16524 16525 isoimperatorin? itcm_i_16525 16526 jujubasaponin v 101635353 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@]([C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O 0 SMIT13694 cf_1792 TCMID_I_11902 MOL012985 itcm_i_16526 16527 7alpha-l-rhamnosyl-6-methoxylutcolin 35682-55-4 442617 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O 3 SMIT07083 TCMID_I_31910 MOL005304 itcm_i_16527 16528 1-methyl-2-[(z)-7-tridecenyl]-4(1h)-quinolone 5319779 CHEMBL1643851 CCCCC/C=C\CCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCC=CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16714 TCMID_I_14733 itcm_i_16528 16529 24-hydroxy-12beta-acetoxy-25,26,27-trinorcycloartan-16,23-dione,3beta-o-alpha-l-arabinopyranoside CC(CC(=O)CO)[C@@H]5C(=O)CC6(C)[C@@H]3CCC2C(C)(C)[C@@H](OC1OCC(O)C(O)C1O)CCC24CC34CCC56C.COC(C)=O 0 SMIT12818 TCMID_I_30235 MOL012000 itcm_i_16529 16530 segetoside c CC(=O)OC[C@H]9O[C@@H](OC[C@H]8O[C@@H](OC[C@H]7O[C@@H](OC(=O)[C@]15CCC(C)(C)C[C@@H]1/C4=C/C[C@@H]3[C@@]2(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]2CC[C@@]3(C)[C@]4(C)CC5)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@@H](O)[C@@H]9O 0 SMIT17644 cf_5273 TCMID_I_19645 itcm_i_16530 16531 wln: qr cq dv1 89-84-9 6990 CHEMBL243374 CC(=O)C1=C(C=C(C=C1)O)O CC(=O)C1=C(C=C(C=C1)O)O 1 SMIT08410 MOL006869 itcm_i_16531 16532 2-cyclooctenone 1728-25-2 5367523 C1CC/C=C\C(=O)CC1 C1CCC=CC(=O)CC1 0 SMIT12704 MOL011858 itcm_i_16532 16533 loureirin a 119425-89-7 5319081 CHEMBL253779 COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC 2 SMIT10327 TCMID_I_13005 MOL009160 itcm_i_16533 16534 geranyl butyrate 106-29-6 5355856 CHEMBL3187344 CCCC(=O)OC/C=C(\C)/CCC=C(C)C CCCC(=O)OCC=C(C)CCC=C(C)C 0 SMIT04748 MOL002529 itcm_i_16534 16535 punigluconin 103488-38-6 21637585 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT17382 cf_5105 TCMID_I_18192 MOL006815 itcm_i_16535 16536 Β-agarofuran 15558511 C[C@@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(O3)(C)C 0 SMIT14185 TCMID_I_704 itcm_i_16536 16537 a-hederin itcm_i_16537 16538 ginsenoside-ra0 73981591 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C 0 SMIT19215 TCMID_I_31039 MOL011409 itcm_i_16538 16539 fuseloel 123-51-3 31260 CHEMBL372396 CC(C)CCO CC(C)CCO 0 SMIT05884 MOL003877 itcm_i_16539 16541 farrerol 24211-30-1 91144 CHEMBL1224582 CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O 2 SMIT13184 TCMID_I_7735 MOL012432 itcm_i_16541 16542 anemarsaponin f_qt C=C(C)[C@@H](O)CC[C@@H](C)c1ccc(C)c(O)c1 1 SMIT06407 MOL004489 itcm_i_16542 16543 (4r)-4-[(3r)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 14135400 CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C 0 SMIT13313 MOL012569 itcm_i_16543 16544 5alpha-lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one 918306-64-6 21635716 CHEMBL2205001 C[C@H](CC/C=C(\C)/CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(CCC=C(C)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT12075 TCMID_I_27730 MOL011140 itcm_i_16544 16545 2-n-nonadecyl-5,7-dihydroxy-6,8-dimethyl chromone CCCCCCCCCCCCCCCCCCCc2cc(=O)c1c(O)c(C)c(O)c(C)c1o2 2 SMIT00864 cf_3624 TCMID_I_15665 MOL006577 itcm_i_16545 16546 lantadene a 467-81-2 6436598 CHEMBL510691 C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C 0 SMIT10758 TCMID_I_12485 MOL009662 itcm_i_16546 16547 n-p-coumaroyloctopamine 66648-45-1 23874492 C1=CC(=CC=C1/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O C1=CC(=CC=C1C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O 2 SMIT03185 MOL000630 itcm_i_16547 16548 (e)-10-methylundec-1-en-1-ol 22244958 CC(C)CCCCCCC/C=C/O CC(C)CCCCCCCC=CO 0 SMIT11124 MOL010053 itcm_i_16548 16549 3Α-trans-feruloyloxy-2Α-hydroxyurs-12-en-28-oicacid 21592449 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 1 SMIT15396 TCMID_I_7784 itcm_i_16549 16550 retrofractamide b 54794-74-0 5372162 CHEMBL257943 CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2 1 cf_2932 TCMID_I_18643 itcm_i_16550 16551 1-tri-chosanoyl-2- linolenic-3-palmitoyl-glucerin C#[O+4]47[C@H]2O[C@]6(OCC)[C@H]1C[C@]3(O)C12[C+]34(COC(O)C5/C=C\C=C/C5)C67 0 SMIT08646 MOL007161 itcm_i_16551 16552 papyrioside l-Ⅱd_qt 72933-68-7 CC8OC(OC7C(O)C(O)C(OCC6OC(OC(=O)C45CCC1(C)/C(=C\C(O)C3(C)C1CCC2C(C)(C)C(O)CCC23C)C4CC(C)(C)C(=O)C5)C(O)C(O)C6O)OC7CO)C(O)C(O)C8O 0 SMIT09351 MOL008013 itcm_i_16552 16553 regaloside d_qt 106055-11-2 54528247 C1=CC(=CC=C1C=CC(=O)OCC(CO)O)O C1=CC(=CC=C1C=CC(=O)OCC(CO)O)O 1 SMIT10575 MOL009447 itcm_i_16553 16554 (2e,12e)-2,7,13-trimethyl-9-(1-methylethyl)-15-oxabicyclo[12.1.0]pentadeca-2,12-dien-7-ol C/C1=C/CCCC(C)(C)C[C@H](C(C)C)CC/C=C(C)\C2C[C@H]12 0 SMIT03521 MOL001042 itcm_i_16554 16555 hypodiolide a 139122-81-9 72369 CHEMBL4203666 C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)COC2=O CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O 0 SMIT05339 TCMID_I_10891 MOL003225 itcm_i_16555 16556 cynanchoside c2 72093-23-3 6447134 CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)C(=O)C)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)C(=O)C)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O 0 SMIT08411 MOL006870 itcm_i_16556 16557 arjunglucoside i 62319-70-4 14658050 CHEMBL446040 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT08336 TCMID_I_1733 MOL006768 itcm_i_16557 16558 nerolidol-2-Α-l-rhamnopyranosyl(1?)-Β-d-glu-copyranoside C=CC(C)(CC/C=C(C)/CC/C=C(C)/C)OC1OC(CO)C(O)C(O)[C@@H]1OC2OC(C)C(O)C(O)C2O 0 SMIT13354 MOL012612 itcm_i_16558 16559 (2s,3r,3as,4's,5'r,6s,7ar)-3,4'-dihydroxy-3-methylol-5'-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylic acid 11049298 C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@]3([C@@]2(CO)O)C[C@@H]([C@@H](CO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 SMIT08367 MOL006805 itcm_i_16559 16560 gypinoside vii C/C(C)=C\CCC(C)(O)C1CCC2(C)C1C(O)CC6C2(C)CCC5C(C)(C)C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CCC56CO 0 SMIT11069 TCMID_I_25599 MOL009990 itcm_i_16560 16561 clematoside a' C[C@@H]6O[C@@H](O[C@H]5CC[C@]4(C)[C@H]3C/C=C\2[C@@H]1CC(C)(C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@H]4C5(C)C)[C@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]%10OC[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]%10O 0 cf_5289 TCMID_I_3825 itcm_i_16561 16563 oxyavicine 1898323 12313849 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC6=C(C=C5C1=O)OCO6 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC6=C(C=C5C1=O)OCO6 4 SMIT11476 MOL010425 itcm_i_16563 16564 galbacin 178740-32-4 234441 CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 SMIT10414 TCMID_I_27178 MOL009254 itcm_i_16564 16565 l-synephrine acetate SMIT01836 TCMID_I_23636 itcm_i_16565 16566 griffonin 63492-69-3 10065132 CHEMBL1817899 C1=C/C(=C/C#N)/[C@@H]([C@H]([C@@H]1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O 0 SMIT12288 MOL011369 itcm_i_16566 16567 astin c 148057-23-2 10257432 CHEMBL4227009 CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO 1 SMIT11506 cf_6249 TCMID_I_1931 MOL010455 itcm_i_16567 16568 7,10-pentadecadiynoic acid 22117-06-2 30942 CCCCC#CCC#CCCCCCC(=O)O CCCCC#CCC#CCCCCCC(=O)O 0 SMIT09587 TCMID_I_25362 MOL008277 itcm_i_16568 16569 (3e)-3,7-dimethylocta-3,6-dien-1-ol 16750-94-0 6536347 CC(=CC/C=C(\C)/CCO)C CC(=CCC=C(C)CCO)C 0 SMIT07515 MOL005809 itcm_i_16569 16570 vitamin eβ SMIT18194 TCMID_I_22543 itcm_i_16570 16571 tulipalin 547-65-9 68352 CHEMBL275748 C=C1CCOC1=O 0 SMIT18108 TCMID_I_22086 itcm_i_16571 16572 (2r)-eriodictyol-7-o-Β-d-glucopyranosiduronicacid 133360-47-1 124258 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O 2 SMIT15299 TCMID_I_7282 itcm_i_16572 16573 tuberostemonine k 885056-80-4 11552547 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C 0 SMIT10508 TCMID_I_26184 MOL009367 itcm_i_16573 16574 ecdysterone 5289-74-7 5459840 CHEMBL224128 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O 0 cf_4856 TCMID_I_6678 MOL002212 itcm_i_16574 16577 18,19-dihydroxy-5alpha,10beta-neo-cleroda-diene-butenylhydroxyoate 5408737 COC1=CC=CC(=C1)C(=O)/C=C/NC2=CC3=C(C=C2)OCO3 2 SMIT11480 MOL010429 itcm_i_16577 16578 1,2-dihydro-1,5,8-trimethylnaphthalene 4506-36-9 20595 CC1CC=CC2=C(C=CC(=C12)C)C CC1CC=CC2=C(C=CC(=C12)C)C 1 SMIT08893 MOL007461 itcm_i_16578 16579 daucostero 474-58-8 5742590 CHEMBL506678 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 SMIT00376 TCMID_I_24106 MOL012257 itcm_i_16579 16580 n-oxysophocarpine 26904-64-3 618688 C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-] C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-] 0 SMIT08183 TCMID_I_16463 MOL006588 itcm_i_16580 16581 p-hydroxybenzoic 54675830 CHEMBL1762656 C1=CC(=CC=C1C(=O)O)[O-] 1 SMIT18685 TCMID_I_24745 itcm_i_16581 16582 butenylisothiocyanate 3386-97-8 6439701 CHEMBL2251722 CC/C=C/N=C=S CCC=CN=C=S 0 SMIT05929 MOL003928 itcm_i_16582 16583 kaempoferitrin SMIT02408 TCMID_I_25090 itcm_i_16583 16584 ncariasidea_qt C[C@@]24C[C@]3(O)OC5C7(COC(=O)c1ccccc1)[C@@]2(O)[C@@H]6C3(O4)C567 1 SMIT09775 MOL008492 itcm_i_16584 16586 quercetin 3-o-arabinoside 5041-68-9 10252339 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O 3 SMIT13512 MOL012781 itcm_i_16586 16587 7-oxomogroside Ⅱe_qt COc4cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c3oc2cc(OC)c(OC)c(O)c2c(=O)c3OC)cc4OC 3 SMIT11172 MOL010101 itcm_i_16587 16589 15Α-hydroxymansumbinone C[C@H]3/C=C\[C@H]4CC[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(C)C1CC[C@@]2(C)[C@]34C 0 SMIT03540 MOL001062 itcm_i_16589 16590 oleracein c 21574474 CHEMBL3741758 C1[C@H](N(C2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O C1C(N(C2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=CC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C(=O)O 2 SMIT16990 TCMID_I_16066 itcm_i_16590 16591 eudesm-4(15)-ene-1Β,6Α-diol 14137571 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@H]2[C@H]1O)O)C 0 SMIT03559 MOL001081 itcm_i_16591 16592 8Α-acetylfuranodiene CC(=O)O[C@H]2/C=C(C)\Cc1occ(C)c1C/C=C(C)\C2 1 SMIT03459 MOL000973 itcm_i_16592 16593 abrisapogenol a 20055693 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)C)O CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C 0 SMIT13981 TCMID_I_14 MOL013315 itcm_i_16593 16594 (z)-p-methoxycinnamic acid 5676-64-2 1550936 COC1=CC=C(C=C1)/C=C\C(=O)O COC1=CC=C(C=C1)C=CC(=O)O 1 SMIT06242 MOL004298 itcm_i_16594 16595 triptotriterpenoidel lactone a O[C@@H]1C([C@H]2[C@](CC1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]3(C[C@H]2CC3=O)CCC(C1)(C)C)C)C)C)(C)C SMIT05359 TCMID_I_22010 MOL003254 itcm_i_16595 16596 prodelphinidin b-2 3-o-gallate O=C(O[C@H]2Cc1c(O)cc(O)c5c1[O+](OC2c3cc(O)c(O)c(O)c3)c7cc(O)cc6O[C@H](c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H]5c67)c8cc(O)c(O)c(O)c8 5 SMIT08375 MOL006813 itcm_i_16596 16597 cynanogenin,a Cc1occc1C(=O)CC[C@H]3C(C(=O)O)C/C=C\2C[C@@H](O)[C@H](O)C[C@@]23C 1 SMIT08420 TCMID_I_29490 MOL006880 itcm_i_16597 16598 methyl kulonate 22611-37-6 44567123 CHEMBL517173 CC(=CCC[C@H]([C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)OC)C CC(=CCCC(C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)OC)C 0 cf_3676 TCMID_I_14536 itcm_i_16598 16599 58870_fluka 95910-36-4 15431199 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CC[C@H]3C CC1CCC2C(C2(C)C)C3=C1CCC3C 0 SMIT03430 MOL000937 itcm_i_16599 16600 dianthoside 20847-13-6 5316639 CHEMBL485278 CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT05576 TCMID_I_5370 MOL003517 itcm_i_16600 16601 isobaimonidine SMIT15983 TCMID_I_11241 itcm_i_16601 16602 2-octenal TCMID_I_35848 itcm_i_16602 16603 8-c-Α-l-arabinosylluteolin 115636-75-4 14018803 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O 3 SMIT03069 MOL000470 itcm_i_16603 16604 vanillic acid 121-34-6 8468 CHEMBL120568 COC1=C(C=CC(=C1)C(=O)O)O COC1=C(C=CC(=C1)C(=O)O)O 1 SMIT02616 TCMID_I_22316 MOL000114 itcm_i_16604 16605 lithospermidin b 137321850 CC(C)CC(=O)OC(/C=C/C(C)(C)O)C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O CC(C)CC(=O)OC(C=CC(C)(C)O)C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O 1 SMIT09115 cf_6211 TCMID_I_12922 MOL007736 itcm_i_16605 16606 physovenine 6091-05-0 442113 CHEMBL205231 C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C 1 SMIT13960 TCMID_I_17239 MOL013287 itcm_i_16606 16607 sophocarpine n-oxide 26904-64-3 24721085 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[O-] C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-] 0 SMIT18349 TCMID_I_23377 itcm_i_16607 16608 2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one_qt 40532717 C1=CC=C2C(=C1)NC(=O)[C@H](O2)O 1 SMIT04092 MOL001723 itcm_i_16608 16609 panaxene 73797126 CC(=C)C12CC(C1CCC2(C)C=C)(C)C CC(=C)C12CC(C1CCC2(C)C=C)(C)C 0 SMIT17097 TCMID_I_16584 itcm_i_16609 16610 2,6,2',6'-tetramethoxy-4,4'-bis(2,3-epoxy-1-hydroxypropyl)biphenyl 85350942 COC1=CC(=CC(=C1C2=C(C=C(C=C2OC)C(C3CO3)O)OC)OC)C(C4CO4)O COC1=CC(=CC(=C1C2=C(C=C(C=C2OC)C(C3CO3)O)OC)OC)C(C4CO4)O 2 SMIT17918 cf_584 TCMID_I_21162 itcm_i_16610 16611 methyl (4r)-4-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate C1C(=O)C([C@H]2[C@](C1)(C1=C([C@H](C2)O)[C@]2([C@](CC1=O)([C@H](CC2=O)[C@@H](CCC(=O)OC)C)C)C)C)(C)C SMIT12228 MOL011305 itcm_i_16611 16612 3-methyl-6-(1-methylethyl)-cyclohexene 5256-65-5 517974 CC1CCC(C=C1)C(C)C CC1CCC(C=C1)C(C)C 0 SMIT13026 MOL012241 itcm_i_16612 16613 beta-santalene s SMIT01900 TCMID_I_23811 itcm_i_16613 16614 purpureaside c 108648-07-3 11953944 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT05750 TCMID_I_18207 MOL003720 itcm_i_16614 16615 (20r)- 3Β,16Β-trihydroxydammar-24-ene CC(C)(O)/C=C/C[C@](C)(O)[C@H]1[C@@H](O)C[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT03619 MOL001151 itcm_i_16615 16616 10,13-eicosadienoic 30223-50-8 5365687 CCCCCC/C=C/C/C=C/CCCCCCCCC(=O)OC CCCCCCC=CCC=CCCCCCCCCC(=O)OC 0 SMIT08473 MOL006936 itcm_i_16616 16617 (2ar,3r,5as,5bs,7as,9s,11ar,12as)-3-((s)-2,5-dimethyl-4-methylenehexyl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-ol C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)[C@@H]1CC[C@@H]3[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2CC[C@]34C 0 SMIT07962 MOL006319 itcm_i_16617 16618 androst-4-en-3,17-dione itcm_i_16618 16619 diethylamine 109-89-7 8021 CHEMBL1189 CCNCC CCNCC 0 SMIT10101 MOL008890 itcm_i_16619 16620 1-phenyl-ethanol 98-85-1 7409 CHEMBL508917 CC(C1=CC=CC=C1)O CC(C1=CC=CC=C1)O 1 SMIT12454 MOL011576 itcm_i_16620 16621 neocynapanoside a 119725-16-5 [H][C@]8(O[C@@H]6[C@@H](C)O[C@@]([H])(O[C@H]5CC[C@@]1(C)/C(=C\[C@H](O)[C@@]2([H])C(=O)O[C@]3([H])CO[C@]4(C)OC(=O)/C(=C\C[C@]12[H])[C@]34[H])C5)C[C@H]6OC)C[C@H](O)[C@H](O[C@@]7([H])C[C@@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](C)O8 0 SMIT16824 cf_5671 TCMID_I_15381 itcm_i_16621 16622 dibutyl uralsaponin a ester CCCCOC(=O)[C@H]7O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)OCCCC)O[C@H]1O[C@H]6CC[C@@]2(C)[C@@H](CC[C@]5(C)[C@@H]2C(=O)/C=C\4[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C)C6(C)C)[C@H](O)[C@@H](O)[C@@H]7O 0 SMIT15025 cf_2331 TCMID_I_5404 itcm_i_16622 16623 casuarinin 79786-01-9 157395 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 5 cf_6896 TCMID_I_3303 MOL009275 itcm_i_16623 16624 (2s)-7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)chroman-4-one 13241-33-3 442439 CHEMBL506398 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 2 SMIT04154 MOL001797 itcm_i_16624 16625 jinkohol i 73950881 C[C@H]1CC[C@H]2[C@]13CC[C@H](C3)[C@](C2(C)C)(C)O 0 SMIT16121 cf_1313 TCMID_I_11867 itcm_i_16625 16626 20-od-ingenol z CCCCC/C=C/C=C/C(=O)OC/C2=C/C4C7C(C[C@@H](C)C15/C=C(C)\[C@H](O)C13[C@H](O)[C+2]2(=O)=[C+]36C=[C+]456)C7(C)C 0 SMIT04811 MOL002598 itcm_i_16626 16627 (1a,4b,5a,10b)1,10,4,5-diepoxy-7(11)-germacren-8-one [H][C@]24CC[C@]1(C)[C@@H](CC)C(=O)C[C@@]1([H])[C@]2([H])[C@@H](O)CC/C3=C/C(=O)CC[C@@]34C 0 SMIT06258 MOL004318 itcm_i_16627 16628 cimigenol-3-o-b-d-xylopyranoside 27994-11-2 16088242 CHEMBL218613 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O 0 SMIT12872 MOL012060 itcm_i_16628 16629 (6s)-2-methyl-6-[(1r)-4-methyl-1-cyclohexa-2,4-dienyl]hept-2-en-4-one 82508-15-4 160512 CHEMBL1668333 CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 SMIT06272 MOL004335 itcm_i_16629 16630 betavulgarin 51068-94-1 442668 COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O 3 SMIT13059 MOL012286 itcm_i_16630 16631 sakuranin 529-39-5 73607 CHEMBL495847 COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)O 2 SMIT14074 TCMID_I_33003 MOL013424 itcm_i_16631 16632 pyrethrin ii 121-29-9 5281555 CHEMBL2270705 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=C CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C 0 SMIT04902 TCMID_I_18242 MOL002710 itcm_i_16632 16633 ligusinenoside b_qt COC1=C(O)C=CC([C@H](O)[C@@H](OC2=C(OC)C=C(/C=C/CP)C=C2)CO)=C1 2 SMIT12632 MOL011780 itcm_i_16633 16634 3-oxiranyl-7-oxabicyclo[4.1.0]heptane 106-87-6 7833 CHEMBL1734307 C1CC2C(O2)CC1C3CO3 C1CC2C(O2)CC1C3CO3 0 SMIT13605 MOL012879 itcm_i_16634 16635 Β-panasinsene 56684-97-0 C[C@]1([C@H]2[C@@]3(C1)[C@@](CC2)(CCCC3=C)C)C 0 SMIT00625 TCMID_I_16579 MOL005964 itcm_i_16635 16636 methyl (z)-cinnamate 19713-73-6 6428458 COC(=O)/C=C\C1=CC=CC=C1 COC(=O)C=CC1=CC=CC=C1 1 SMIT11592 MOL010563 itcm_i_16636 16637 2'-deoxyguanosine itcm_i_16637 16638 incensole 22419-74-5 44583885 CHEMBL497044 C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)O)C)C(C)C)/C CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C 0 SMIT03719 TCMID_I_28575 MOL001272 itcm_i_16638 16639 beta-glucogallin 13405-60-2 124021 CHEMBL480283 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O 1 SMIT08387 MOL006832|MOL009142 itcm_i_16639 16640 calenduloside e 26020-14-4 176079 CHEMBL446866 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 cf_6971 itcm_i_16640 16641 specioside 72514-90-0 11948661 CHEMBL2332355 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O 1 SMIT04980 MOL002797 itcm_i_16641 16642 3-methylbutyl-benzene 16294 CC(C)CCC1=CC=CC=C1 1 SMIT18532 TCMID_I_24144 itcm_i_16642 16643 labdanol 122-67-8 778574 CHEMBL2286136 CC(C)COC(=O)/C=C/C1=CC=CC=C1 CC(C)COC(=O)C=CC1=CC=CC=C1 1 SMIT12985 MOL012192 itcm_i_16643 16645 astragaloside vi 84687-45-6 71448940 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)C 0 cf_3133 TCMID_I_1941 itcm_i_16645 16646 5,6-dimethylundecane 17615-91-7 519454 CCCCCC(C)C(C)CCCC CCCCCC(C)C(C)CCCC 0 SMIT13319 MOL012575 itcm_i_16646 16647 isomartynoside 94410-22-7 91895373 CHEMBL3359820 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)OC)O)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT09164 cf_1255 TCMID_I_11526 MOL007792 itcm_i_16647 16648 methyl glutarate 1119-40-0 14242 CHEMBL1609626 COC(=O)CCCC(=O)OC COC(=O)CCCC(=O)OC 0 SMIT12781 TCMID_I_14463 MOL011951 itcm_i_16648 16649 isononane 3221-61-2 18591 CCCCCCC(C)C CCCCCCC(C)C 0 SMIT06627 MOL004771 itcm_i_16649 16650 anemarans d SMIT19583 itcm_i_16650 16651 epimedin b 110623-73-9 5748393 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O 3 SMIT06333 TCMID_I_6959 MOL004407 itcm_i_16651 16652 methyl lucidenate l 44566900 CHEMBL459488 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C 0 SMIT16665 TCMID_I_14555 itcm_i_16652 16653 methyl (e)-hexadec-7-enoate CC(C)[C@H]5NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3)n7cc(C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccccc4)NC5=O)c6ccccc67 4 SMIT11680 MOL010671 itcm_i_16653 16654 19894-97-4 19894-97-4 88301 CC1([C@H]2CC=C([C@@H]1C2)CO)C CC1(C2CC=C(C1C2)CO)C 0 SMIT03590 MOL001121 itcm_i_16654 16655 julibroside j11 C=C[C@](C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%14C[C@]%13(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]6O[C@H]4O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3O[C@@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]6O)[C@H](O)C[C@]%12(C)/C(=C\C[C@@H]%11[C@@]%10(C)CC[C@H](O[C@@H]9O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]%10CC[C@]%11%12C)[C@@H]%13CC%14(C)C)O[C@@H]%15O[C@H](C)[C@@H](O)[C@H](O)[C@@H]%15O 0 cf_2740 TCMID_I_11923 itcm_i_16655 16656 gypenoside xlviii 95014-61-2 101358354 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O 0 SMIT11032 TCMID_I_27429 MOL009952 itcm_i_16656 16658 Α-dichroine 10968628 C1C[C@H]2[C@H](C[C@@](O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1 2 SMIT15042 TCMID_I_5434 itcm_i_16658 16659 p-menthane, trans 1678-82-6 7459 CC1CCC(CC1)C(C)C CC1CCC(CC1)C(C)C 0 SMIT11367 MOL010308 itcm_i_16659 16660 (z,e)-farnesol 3790-71-4 1549108 CC(=CCC/C(=C/CC/C(=C\CO)/C)/C)C CC(=CCCC(=CCCC(=CCO)C)C)C 0 SMIT05238 MOL003104 itcm_i_16660 16661 kuwanon q 21637737 CC1=C[C@H]([C@H]([C@@H](C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=CC(C(C(C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=C(C=C(C=C5)O)O)O 4 SMIT13437 MOL012703 itcm_i_16661 16662 8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxy-2h-1-benzopyran-2-one 524-30-1 5273568 CHEMBL293864 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O 2 SMIT08279 MOL006710 itcm_i_16662 16663 atractyloside c 71448953 C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC12CCC(CC1C(=C)CC(C2)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT14420 TCMID_I_1976 itcm_i_16663 16664 yadanzioside d 76318697 CHEMBL2228445 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O 0 SMIT09409 cf_5758 TCMID_I_22847 MOL008081 itcm_i_16664 16665 japonicine d 14057345 CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O 1 SMIT09226 MOL007869 itcm_i_16665 16666 rhodinol (6ci) 6812-78-8 81263 CHEMBL3182701 C[C@@H](CCCC(=C)C)CCO CC(CCCC(=C)C)CCO 0 SMIT06888 MOL005075 itcm_i_16666 16667 germacrene 28028-64-0 9548705 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C)/C CC1=CCCC(=CCC(CC1)C(=C)C)C 0 SMIT03971 MOL001579 itcm_i_16667 16668 gingerenone-c 128701-01-9 COc1cc(ccc1O)CCC(=O)/C=C/CCc2ccc(cc2)O 2 SMIT04729 MOL002508 itcm_i_16668 16669 sanggenone k 86450-77-3 44258299 CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)CC=C(C)C)O)C)C CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)CC=C(C)C)O)C)C 3 SMIT13489 MOL012758 itcm_i_16669 16671 3-methylthiopropyl 505-79-3 62351 CHEMBL3186484 CSCCCN=C=S CSCCCN=C=S 0 SMIT13731 TCMID_I_31683 MOL013025 itcm_i_16671 16672 tanshinone ? CC/1(C)CCC(=O)C3C1=C/C=C\2C(=O)/C=C(O)\C(=O)[C@@H]23 0 SMIT08642 MOL007156 itcm_i_16672 16673 lactiflorin_qt C[C@@]14C[C@@H](O)[C@@]2(O)CC1C2(COC(=O)c3ccccc3)C(=O)O4 1 SMIT08537 MOL007020 itcm_i_16673 16674 (?-epicatechin-3-o-gallate 6419835 CHEMBL129451 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 SMIT15252 TCMID_I_6863 itcm_i_16674 16676 3'-o-methylbatatasin iii 101330-69-2 442711 CHEMBL477124 COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O 2 SMIT07479 TCMID_I_14147 MOL005767 itcm_i_16676 16677 glisoflavanone 480786 CHEMBL3746555 CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C 2 cf_2348 TCMID_I_8552 itcm_i_16677 16678 esculentoside k 3083152 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC 0 SMIT05839 MOL003823 itcm_i_16678 16679 osthenol-7-o-beta-gentiobioside 46173917 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C 2 SMIT01791 TCMID_I_23535 itcm_i_16679 16680 rutaevine C1(=O)C[C@@H]2[C@@]3(CO1)[C@@H](C(=O)[C@@H]([C@@]1([C@@H]3CC[C@H]3[C@@]41[C@@H](C(=O)O[C@H]3C1=COC=C1)O4)C)O)C(O2)(C)C SMIT18838 TCMID_I_25351 MOL003942 itcm_i_16680 16681 friedelin 559-74-0 91472 CHEMBL485998 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C 0 SMIT03095 TCMID_I_24310 MOL000508 itcm_i_16681 16682 methyl henicosanoate 6064-90-0 22434 CCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT09857 MOL008595 itcm_i_16682 16683 julibroside j7 C=C[C@](C)(O)CC/C=C(CO)/C(=O)O[C@H]%14[C@H](O)[C@@H](C)O[C@@H](O[C@](C)(C=C)CC/C=C(CO)/C(=O)O[C@H]%13C[C@]%12(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]5O[C@H]3O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]5O)[C@H](O)C[C@]%11(C)/C(=C\C[C@@H]%10[C@@]9(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7CC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]9CC[C@]%10%11C)[C@@H]%12CC%13(C)C)[C@@H]%14O 0 cf_2737 TCMID_I_11919 itcm_i_16683 16684 esculentoside n_qt 141890-69-9 197456 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC 0 SMIT05812 MOL003793 itcm_i_16684 16685 (-)-gomisin l1 82425-43-2 5317806 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)O)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3 2 SMIT10135 TCMID_I_25643 MOL008932 itcm_i_16685 16686 cimicifugic acid 100913813 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H](C(=O)O)[C@@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O 2 SMIT12867 MOL012053 itcm_i_16686 16687 (z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 961-29-5 638278 CHEMBL129795 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O 2 SMIT03038 MOL000436 itcm_i_16687 16688 saucerneol d 44580018 CHEMBL520077 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@H](C5=CC(=C(C=C5)OC)OC)O)OC)C 3 SMIT17603 TCMID_I_19386 itcm_i_16688 16690 (3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one 11165431 COC1=CC(=CC(=C1OC)OC)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 2 SMIT09746 MOL008456 itcm_i_16690 16691 tmhydrop 700-13-0 12785 CHEMBL3182864 CC1=CC(=C(C(=C1O)C)C)O CC1=CC(=C(C(=C1O)C)C)O 1 SMIT07337 MOL005608 itcm_i_16691 16692 gla 506-26-3 5280933 CHEMBL464982 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O CCCCCC=CCC=CCC=CCCCCC(=O)O 0 SMIT03333 MOL000814 itcm_i_16692 16693 [(2r,3r,4s,5r,6r)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate 94492-24-7 21629996 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O 2 SMIT10084 MOL008870 itcm_i_16693 16694 heptadecane,8-methyl 13287-23-5 292723 CCCCCCCCCC(C)CCCCCCC CCCCCCCCCC(C)CCCCCCC 0 SMIT07267 MOL005520 itcm_i_16694 16695 bruceoside a 63306-30-9 441789 CHEMBL504960 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT09398 TCMID_I_2675 MOL008067 itcm_i_16695 16696 4-(2-butyl)phenol 99-71-8 7453 CHEMBL29398 CCC(C)C1=CC=C(C=C1)O CCC(C)C1=CC=C(C=C1)O 1 SMIT07856 MOL006199 itcm_i_16696 16697 ()-alpha-terpineol 7785-53-7 442501 CC1=CC[C@@H](CC1)C(C)(C)O CC1=CCC(CC1)C(C)(C)O 0 SMIT02876 MOL000232 itcm_i_16697 16698 l-histidine TCMID_I_9568 itcm_i_16698 16699 precocene 28619 CHEMBL451866 CC1(C=CC2=C(O1)C=C(C=C2)OC)C 1 SMIT19445 TCMID_I_31837 itcm_i_16699 16700 ginsenoside- rg1_qt 22427-39-0 441923 CHEMBL501637 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT12312 MOL011402 itcm_i_16700 16701 sacchrose SMIT18767 TCMID_I_25073 itcm_i_16701 16702 stigmastane一3,6一dione 22149-69-5 13992093 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C 0 SMIT07995 MOL006354 itcm_i_16702 16703 trifolirhizin 6807-83-6 442827 CHEMBL454878 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 2 SMIT08231 TCMID_I_24248 MOL006651 itcm_i_16703 16704 taxifolin TCMID_I_23050 MOL004576 itcm_i_16704 16705 dunnisinin 102237317 COC(=O)[C@@H]1CO[C@H]2[C@H]3[C@@H]1C=C[C@]3(CO2)O COC(=O)C1COC2C3C1C=CC3(CO2)O 0 SMIT05330 TCMID_I_6638 MOL003214 itcm_i_16705 16706 6-hydroxyindole 2380-86-1 524508 CHEMBL2413822 C1=CC(=CC2=C1C=CN2)O C1=CC(=CC2=C1C=CN2)O 2 SMIT04099 MOL001730 itcm_i_16706 16707 Β-seisquiphellandrene 20307-83-9 519764 CC(CCC=C(C)C)C1CCC(=C)C=C1 CC(CCC=C(C)C)C1CCC(=C)C=C1 0 SMIT00918 TCMID_I_19772 MOL000934 itcm_i_16707 16708 tricosene 18835-32-0 181154 CCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCC=C 0 SMIT19555 TCMID_I_24019 itcm_i_16708 16709 gem-dimethylcyclopentane 1638-26-2 15421 CC1(CCCC1)C CC1(CCCC1)C 0 SMIT04401 MOL002097 itcm_i_16709 16710 naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1alpha,4abeta,8aalpha)- 1460-97-5 92313 CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C CC1=CC2C(CC1)C(=C)CCC2C(C)C 0 SMIT05937 MOL003937 itcm_i_16710 16711 rehmannioside b 81720-06-1 74029800 C1=COC(C2C1C(C3C2(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O C1=COC(C2C1C(C3C2(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 0 SMIT05756 TCMID_I_18582 MOL003726 itcm_i_16711 16712 trisalbaspidin aba 38226-84-5 15081408 CHEMBL4104192 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O 1 SMIT04834 MOL002623 itcm_i_16712 16713 2,3-dihydro-7-hydroxy-3-methyl-1h-inden-1-one 40513-50-6 590289 CC1CC(=O)C2=C1C=CC=C2O CC1CC(=O)C2=C1C=CC=C2O 1 SMIT12430 MOL011549 itcm_i_16713 16714 marianoside a 11671819 C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C CC(CCC(=C)C(C)(C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)CO)O)O)O)C)C)C 0 SMIT16435 cf_5113 TCMID_I_13557 itcm_i_16714 16715 demethyldelavaine a 24884024 CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)O 1 SMIT04645 cf_2312 TCMID_I_5070 MOL002393 itcm_i_16715 16717 strychnistenolide 6-o-acetate 3005472 CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)O)C)OC(=O)C 0 SMIT17811 TCMID_I_20397 itcm_i_16717 16718 decanal 112-31-2 8175 CHEMBL2228377 CCCCCCCCCC=O CCCCCCCCCC=O 0 SMIT02790 TCMID_I_4832 MOL000121 itcm_i_16718 16719 3-tigmastero1 SMIT01950 TCMID_I_23940 itcm_i_16719 16720 kampferol-3,4'-dimethyl ether 1027400 5351234 CHEMBL76426 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC 3 SMIT13002 MOL012213 itcm_i_16720 16721 Β-aminobutyricacid 6999806 C[C@@H](CC(=O)[O-])[NH3+] 0 SMIT14262 TCMID_I_1047 itcm_i_16721 16722 dle 328-38-1 439524 CHEMBL1232258 CC(C)C[C@H](C(=O)O)N CC(C)CC(C(=O)O)N 0 SMIT07300 MOL005558 itcm_i_16722 16723 solanine_qt 20562-02-1 9549171 CHEMBL1392894 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C 0 SMIT09970 MOL008736 itcm_i_16723 16724 vca 506-17-2 5282761 CHEMBL1236642 CCCCCC/C=C\CCCCCCCCCC(=O)O CCCCCCC=CCCCCCCCCCC(=O)O 0 SMIT12242 MOL011320 itcm_i_16724 16725 qt_carthamone O=C(/C=C/c1ccc(O)cc1)c2c(O)cc(=O)c(=O)c2O 1 SMIT04908 MOL002717 itcm_i_16725 16726 3'-o-acetylplatycodin d2 CC(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]29CCC(C)(C)C[C@H]2/C8=C/C[C@@H]7[C@@]6(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)C4O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]4[C@H]5O)C(CO)(CO)[C@@H]6CC[C@@]7(C)[C@]8(C)C[C@H]9O)O[C@@H](C)[C@@H]%10O[C@@H]%12OC[C@@H](O)[C@H](O[C@@H]%11OC[C@](O)(CO)[C@H]%11O)[C@H]%12O 0 SMIT07689 cf_3487 TCMID_I_26284 MOL006008 itcm_i_16726 16727 loniceracetalides b 637857 C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C 0 SMIT19315 TCMID_I_31461 itcm_i_16727 16728 8(9),15-isopimaradien-3Β-ol 10108199 CHEMBL254635 C[C@@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C=C 0 SMIT16058 TCMID_I_11593 itcm_i_16728 16729 1-carboxy-2-(3,4-dihydroxyphenyl)erhyl-(e)-3-{3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxycarboayl]-7-hydroxy-2-(3,4-dihydroxyphenyl)-benzofuran-5-yl} propenoate O=C(/C=C\c4cc(O)c3oc(c1ccc(O)c(O)c1)c(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)c3c4)O[C@@H](Cc5ccc(O)c(O)c5)C(=O)O 5 SMIT12680 MOL011832 itcm_i_16729 16730 (2s)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one 70872-29-6 513197 CHEMBL492828 CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C 2 SMIT08196 MOL006604 itcm_i_16730 16731 licoricesaponin j2 74029747 CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT16293 TCMID_I_12785 itcm_i_16731 16732 1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one 131752986 COC1=C(C=CC(=C1)/C=C\C(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 SMIT00962 TCMID_I_2467 MOL004303 itcm_i_16732 16733 (+),n-methylcorydine C[C@]45CCC1C3C(C[C@]2(O)C[C@H](O)CCC12C=O)O[C@@]34CCC5/C6=C/C(=O)OC6 0 SMIT08002 TCMID_I_30541 MOL006363 itcm_i_16733 16734 loxanol v 112-72-1 8209 CHEMBL24022 CCCCCCCCCCCCCCO CCCCCCCCCCCCCCO 0 SMIT03663 MOL001212 itcm_i_16734 16735 tilianine 4291-60-5 5321954 CHEMBL487018 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT12663 MOL011811 itcm_i_16735 16736 105437-18-1 105437-18-1 COc1ccc2C[C@@H]3N(C)CCc4c(O)c(OC)c(Oc5c6CCN=C(Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)cc34 4 SMIT10048 MOL008826 itcm_i_16736 16737 galactosamine TCMID_I_8075 itcm_i_16737 16738 3,6-di-o-galloylglucose 20836500 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 2 SMIT15055 TCMID_I_5518 itcm_i_16738 16739 ilekudinoside a O[C@@H](/C=C/c1ccccc1)C[C@H](O)CCc2ccccc2 2 SMIT08134 TCMID_I_10969 MOL006530 itcm_i_16739 16740 (5r)-2-methyl-5-(2-oxoethyl)cyclopentene-1-carbaldehyde 203508-76-3 CC1=C(C(CC1)CC=O)C=O 0 SMIT12762 MOL011924 itcm_i_16740 16741 1-carboxy-2- (3, 4-dihydroxyphenyl) ethyl-1, 2-dihydroxy-naphthalene-2 SMIT18776 TCMID_I_25105 itcm_i_16741 16742 dauricline COc6cc5CCN(C)[C@@H](Cc4ccc(O)c(Oc3ccc(C[C@H]2c1cc(O)c(OC)cc1CCN2C)cc3)c4)c5cc6C 4 SMIT13636 MOL012915 itcm_i_16742 16743 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde 21592421 CHEMBL479112 COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC 3 SMIT12768 MOL011938 itcm_i_16743 16744 7-hydroxy-aristolochicacid a 1941 CHEMBL600828 COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O 3 SMIT15809 TCMID_I_9798 itcm_i_16744 16745 Β-carotene 7235-40-7 5280489 CHEMBL1293 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C 0 SMIT14586 TCMID_I_3209 itcm_i_16745 16746 6-o-malonyl-beta-methyl-d-glucopyranoside C/C2=C(COC(=O)c1ccccc1)/[C@]39[C@H](C[C@@]23O[C@H]5O[C@@H](COC(=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]5O)[C+]7%10([OH2+])CC68CC6(O7)C89%10 2 SMIT10954 TCMID_I_31488 MOL009872 itcm_i_16746 16747 glaucogenin b 101953051 C[C@]12C[C@H]([C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CCC4=CO[C@@]5([C@H]4[C@@H](CO5)OC3=O)C)O)O)O CC12CC(C(CC1=CC(C3C2CCC4=COC5(C4C(CO5)OC3=O)C)O)O)O 0 SMIT02112 TCMID_I_24376 itcm_i_16747 16748 1-[(Β-d-glucopyranosyl-(1?)-o-Β-d-gluco-pyranosyl-(1?)-o-Β-d-glucopyranosyl-(1?)-o-Β-d-glucopyranosyl)oxy]-8-hy-droxy-3-methyl-9,10-anthraquinone 11972361 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O 2 SMIT15618 TCMID_I_8643 itcm_i_16748 16749 methyl 5,8,11-heptadecatriynoate 56554-57-5 582271 CCCCCC#CCC#CCC#CCCCC(=O)OC CCCCCC#CCC#CCC#CCCCC(=O)OC 0 SMIT05533 MOL003470 itcm_i_16749 16750 gypenoside xv 88480-44-8 C/C(C)=C\CCC(C)(OC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)C3CCC7(C)C3C(O)CC6C5(C)CCC(OC4OCC(O)C(O)C4OCOC(CO)C(O)C(O)C(C)O)C(C)(C)C5CCC67C 0 SMIT08311 TCMID_I_25595 MOL006743|MOL009954 itcm_i_16750 16752 (+)-Oxypeucedanin SMIT17064 TCMID_I_16446 itcm_i_16752 16754 Triptonoterpene Methyl Ether SMIT01059 TCMID_I_32152 MOL003247 itcm_i_16754 16755 Isotenulin SMIT16090 TCMID_I_11731 itcm_i_16755 16757 #NAME? SMIT18681 TCMID_I_24720|24935 itcm_i_16757 16758 Gramine SMIT15676 TCMID_I_8970 itcm_i_16758 16759 D-Mannose SMIT18488 TCMID_I_23985 itcm_i_16759 16760 Magnoflorine SMIT00074 TCMID_I_13367 MOL000764|MOL002891 itcm_i_16760 16761 Stigmasteryl Ferulate SMIT01194 TCMID_I_20360 MOL008408 itcm_i_16761 16766 8-Methoxy-5-O-Glucoside Flavone SMIT16503 TCMID_I_13935 itcm_i_16766 16767 (-)-Trifara-9,14-Diene SMIT19510 TCMID_I_32106 itcm_i_16767 16771 (E)-Citral SMIT14697 TCMID_I_3761 itcm_i_16771 16772 6-Methyl-5-Hepten-2-One SMIT01761 TCMID_I_23462 itcm_i_16772 16774 Terchebin SMIT00252 TCMID_I_25169 MOL006831|MOL013426 itcm_i_16774 16781 Artemisinol SMIT01277 TCMID_I_1799 itcm_i_16781 16785 Methylprotodioscin SMIT00956 TCMID_I_25474 MOL003888 itcm_i_16785 16786 Saikosaponin B4 SMIT01047 TCMID_I_30451 MOL004699 itcm_i_16786 16789 Curcumine SMIT01681 TCMID_I_23206 itcm_i_16789 16790 Campherenone SMIT14555 TCMID_I_3047 itcm_i_16790 16792 Hypaphorine SMIT00045 TCMID_I_10876 MOL000446|MOL007679 itcm_i_16792 16793 Penniclavine SMIT17124 TCMID_I_16795 itcm_i_16793 16796 Procyanidin C1 SMIT17314 TCMID_I_17879 itcm_i_16796 16800 (-)-5'-Methoxyisolariciresinol SMIT01030 TCMID_I_31553 MOL003407 itcm_i_16800 16802 3,5,6-Trihydroxy-7,4'-Dimethoxyflavone SMIT18007 TCMID_I_21691 itcm_i_16802 16808 Deta-Elemene SMIT01098 TCMID_I_23173 MOL004262 itcm_i_16808 16810 Hinesol SMIT01445 TCMID_I_9541 itcm_i_16810 16812 Daphneolone SMIT14896 TCMID_I_4641 itcm_i_16812 16814 Procurcumenol SMIT01580 TCMID_I_17861 itcm_i_16814 16815 Clavatine SMIT01343 TCMID_I_3809 itcm_i_16815 16816 Deoxyshikonin SMIT15006 TCMID_I_5213 itcm_i_16816 16817 Sabinene Hydrate SMIT18836 TCMID_I_25348 itcm_i_16817 16819 3-O-Tetradecanoyl-1-Cyano-2-Methyl-1,2-Propene SMIT19488 TCMID_I_32010 itcm_i_16819 16820 Quinazolinone SMIT02320 TCMID_I_24857 itcm_i_16820 16822 Lysimachoside SMIT16382 TCMID_I_13256 itcm_i_16822 16823 Piperamine SMIT17242 TCMID_I_17424 itcm_i_16823 16824 Oxypaeoniflorin SMIT00132 TCMID_I_16444 MOL001933|MOL007006 itcm_i_16824 16826 Beta-Farnesene SMIT19057 TCMID_I_29674 itcm_i_16826 16828 Thaliporphine SMIT17929 TCMID_I_21243 itcm_i_16828 16829 3-Allyldisulfanyl-Propenal SMIT14244 TCMID_I_947 itcm_i_16829 16830 Leptene B SMIT16276 TCMID_I_12664 itcm_i_16830 16832 Glucoiberin SMIT15608 TCMID_I_8597 itcm_i_16832 16833 Strictinin SMIT00789 TCMID_I_20373 MOL010712 itcm_i_16833 16834 Se-Methyl-L-Selenocysteine SMIT17660 TCMID_I_19676 itcm_i_16834 16835 L-Homoarginine SMIT15771 TCMID_I_9595 itcm_i_16835 16836 7-Deacetylcanadensene SMIT01201 TCMID_I_4733 MOL011386 itcm_i_16836 16838 Tuberosin SMIT18098 TCMID_I_22064 itcm_i_16838 16840 1-Methyl-2-[(6Z,9Z)-6,9-Pentadecadienyl]-4(1H)-Quinolone SMIT16689 TCMID_I_14646 itcm_i_16840 16841 Laudanidine SMIT16254 TCMID_I_12557 itcm_i_16841 16844 Viscumneoside I SMIT18184 TCMID_I_22520 itcm_i_16844 16846 Cis-3-Hexenyl Propionate SMIT02098 TCMID_I_24337 itcm_i_16846 16847 Cepharanthine 481-49-2 10206 SMIT00671 TCMID_I_3412 MOL006973 itcm_i_16847 16848 P-Aminophenol SMIT14268 TCMID_I_1061 itcm_i_16848 16849 Shanzhiside SMIT17688 TCMID_I_19780 itcm_i_16849 16851 4,5,6-Trihydroxy-Aurone SMIT18004 TCMID_I_21672 itcm_i_16851 16852 Pseudoaspidin SMIT17353 TCMID_I_18005 itcm_i_16852 16853 4-Hydroxystrychnine SMIT00535 TCMID_I_10733 MOL003438 itcm_i_16853 16854 N-Nonanol SMIT16885 TCMID_I_15677 itcm_i_16854 16855 Alpha-Spinasterol SMIT02334 TCMID_I_24890 itcm_i_16855 16858 Pinusolide SMIT17236 TCMID_I_17408 itcm_i_16858 16859 Nardoguaianone J SMIT16808 TCMID_I_15262 itcm_i_16859 16860 (E)-4-Phenyl-3-Buten-2-One SMIT17173 TCMID_I_17087 itcm_i_16860 16865 3,3',4',5,5',7-Hexahydroxyflavone SMIT18327 TCMID_I_23301 itcm_i_16865 16866 Cannabinolic Acid SMIT19124 TCMID_I_30728 itcm_i_16866 16867 Suchilactone SMIT00603 TCMID_I_20429 MOL005384 itcm_i_16867 16868 Matairesinol SMIT01505 TCMID_I_13587 itcm_i_16868 16869 Samaderin A SMIT19467 TCMID_I_31928 itcm_i_16869 16870 Terminaline SMIT17868 TCMID_I_20960 itcm_i_16870 16871 Methyl 2Alpha-Hydroxyursolate SMIT01050 TCMID_I_31646 MOL008621 itcm_i_16871 16872 Indole SMIT00476 TCMID_I_11023 MOL001773|MOL009726 itcm_i_16872 16874 Isodehydrocostus Lactone SMIT16023 TCMID_I_11368 itcm_i_16874 16875 24,24-Dimethyl-5Alpha-Cholesta-8-En-3Beta-Ol SMIT18982 TCMID_I_25840 itcm_i_16875 16876 Angelicide SMIT14297 TCMID_I_1190 itcm_i_16876 16877 Gallocatechin SMIT00493 TCMID_I_23190 MOL002249 itcm_i_16877 16879 Costol SMIT14771 TCMID_I_4127 itcm_i_16879 16880 Tabernaemontanine SMIT17843 TCMID_I_20559 itcm_i_16880 16882 Beta-Cedrene SMIT02157 TCMID_I_24484 itcm_i_16882 16885 Dehydroevodiamine SMIT01372 TCMID_I_4911 itcm_i_16885 16887 Heptane SMIT15728 TCMID_I_9407 itcm_i_16887 16888 Farnesal SMIT18414 TCMID_I_23698 itcm_i_16888 16889 Patrinoside SMIT01555 TCMID_I_16708 itcm_i_16889 16894 (-)-Pinoresinol SMIT18302 TCMID_I_23067 itcm_i_16894 16896 Diethyl Phthalate SMIT02494 TCMID_I_6397 itcm_i_16896 16897 Curcumene SMIT02165 TCMID_I_24503 itcm_i_16897 16898 Maclurin SMIT16390 TCMID_I_13289 itcm_i_16898 16899 L-Carvone SMIT00394 TCMID_I_23289 MOL000271 itcm_i_16899 16900 Salviol SMIT00259 TCMID_I_19204 MOL007144 itcm_i_16900 16901 Gardenin SMIT15507 TCMID_I_8227 itcm_i_16901 16903 11-Hydroxy-14,15Alpha-Epoxytabersonine SMIT00950 TCMID_I_31188 MOL003246 itcm_i_16903 16904 Daphnetin-8-Glucoside SMIT01184 TCMID_I_4645 MOL005219 itcm_i_16904 16905 Ribose SMIT17480 TCMID_I_18822 itcm_i_16905 16906 Dodecyl Isopropyl Ether SMIT15206 TCMID_I_6545 itcm_i_16906 16907 Kuwanon C SMIT00421 TCMID_I_23078 MOL000738 itcm_i_16907 16912 Pentanal SMIT17136 TCMID_I_16863 itcm_i_16912 16913 Trans-Anethole SMIT01794 TCMID_I_23540 itcm_i_16913 16918 2-Hydroxy-3-Formyl-7-Methoxycarbazole SMIT00957 TCMID_I_10125 MOL003988 itcm_i_16918 16919 3-O-Feruloylquinic,Acid SMIT01149 TCMID_I_30959 MOL006373 itcm_i_16919 16920 N,N,N',N'-Tetramethylsuccinamide SMIT17922 TCMID_I_21187 itcm_i_16920 16921 Homoplantaginin SMIT00717 TCMID_I_29641 MOL007803 itcm_i_16921 16925 Acetyleugenol SMIT01250 TCMID_I_391 itcm_i_16925 16931 Lycophyll SMIT16377 TCMID_I_13215 itcm_i_16931 16936 Physcion 8-Glucoside SMIT19435 TCMID_I_31802 itcm_i_16936 16938 2-Hexanol SMIT15751 TCMID_I_9514 itcm_i_16938 16939 Tanshinone Ii A SMIT01680 TCMID_I_23205 itcm_i_16939 16940 Limocitrin-Beta-D-Glucoside SMIT19307 TCMID_I_31442 itcm_i_16940 16942 Trilobolide SMIT18032 TCMID_I_21873 itcm_i_16942 16944 Methyl Stearate SMIT00351 TCMID_I_23557 MOL001817 itcm_i_16944 16946 Dibenzofuran SMIT01378 TCMID_I_5379 itcm_i_16946 16947 Kaempferol-3-Rhamnosyl Glucoside-7-Glucoside SMIT16154 TCMID_I_12083 itcm_i_16947 16948 9,12-Octadecadienal SMIT00858 TCMID_I_15928 MOL013338 itcm_i_16948 16953 N-Nonanal SMIT01974 TCMID_I_24001 itcm_i_16953 16954 Demethylteuicausine SMIT19161 TCMID_I_30856 itcm_i_16954 16955 Esculentic Acid SMIT00191 TCMID_I_23986 MOL003807 itcm_i_16955 16959 Alpha-Chamigrene SMIT19132 TCMID_I_30762 itcm_i_16959 16963 5,7,4'-Trihydroxy-6-Methoxyflavanone SMIT00845 TCMID_I_21756 MOL012245 itcm_i_16963 16964 Ailanthinone SMIT01257 TCMID_I_774 itcm_i_16964 16967 Clitorin SMIT00596 TCMID_I_3846 MOL005193 itcm_i_16967 16968 Furomollugin SMIT02303 TCMID_I_24820 itcm_i_16968 16971 Shogaol SMIT02382 TCMID_I_25014 itcm_i_16971 16975 Myrtanol SMIT16799 TCMID_I_15210 itcm_i_16975 16976 N-Hexacosanyl Isovalerate SMIT15744 TCMID_I_9482 itcm_i_16976 16977 Phloridzin SMIT17191 TCMID_I_17156 itcm_i_16977 16978 Futoxide SMIT15430 TCMID_I_8040 itcm_i_16978 16979 Ocimene SMIT01544 TCMID_I_15915 itcm_i_16979 16980 Isolobinine SMIT16045 TCMID_I_11504 itcm_i_16980 16982 Enanthaldehyde SMIT01924 TCMID_I_23874 itcm_i_16982 16984 Fetidine SMIT15399 TCMID_I_7792 itcm_i_16984 16985 Allithiamine SMIT14237 TCMID_I_923 itcm_i_16985 16987 1-Methyl-2-[(4Z,7Z)-4,7-Tridecadienyl]-4(1H)-Quinolone SMIT19380 TCMID_I_31686 itcm_i_16987 16988 Dendroxine SMIT14987 TCMID_I_5126 itcm_i_16988 16989 3-Methyl-3-Hexanol SMIT18383 TCMID_I_23521 itcm_i_16989 16991 Cis-4-Hydroxyproline SMIT15905 TCMID_I_10658 itcm_i_16991 16992 Uralenneoside SMIT00583 TCMID_I_22224 MOL004937 itcm_i_16992 16998 Glycyrrhisoflavone SMIT15654 TCMID_I_8843 itcm_i_16998 16999 Yuanhuacin SMIT00371 TCMID_I_22913 MOL005584 itcm_i_16999 17000 Isopropyl Isothiocyanate SMIT16068 TCMID_I_11622 itcm_i_17000 17005 Isodesacetyluvaricin SMIT01224 TCMID_I_11372 MOL003388 itcm_i_17005 17007 Beta-Stigmasterol SMIT01956 TCMID_I_23952 itcm_i_17007 17011 Arctigenin SMIT00410 TCMID_I_23018 MOL000523 itcm_i_17011 17014 Beta-Boswellic Acid SMIT19111 TCMID_I_30677 itcm_i_17014 17017 Mukurozioside Ib SMIT16771 TCMID_I_15022 itcm_i_17017 17018 Rubixanthin SMIT00791 TCMID_I_19024 MOL010736 itcm_i_17018 17019 Vomicine SMIT00179 TCMID_I_22598 MOL003432 itcm_i_17019 17020 3',4'-Dihydroxyacetophenone SMIT15097 TCMID_I_5749 itcm_i_17020 17022 Colchicine SMIT01348 TCMID_I_3911 itcm_i_17022 17024 Artemisinin G SMIT02238 TCMID_I_24677 itcm_i_17024 17025 Piperitone SMIT01572 TCMID_I_17442 itcm_i_17025 17026 4-Phenylbutene-1 SMIT18425 TCMID_I_23730 itcm_i_17026 17030 Solamargine SMIT00661 TCMID_I_20028 MOL006851|MOL006855|MOL007353 itcm_i_17030 17032 Jinkoheremol SMIT16120 TCMID_I_11866 itcm_i_17032 17033 Sulfanilicacid SMIT17823 TCMID_I_20451 itcm_i_17033 17042 Fraxin SMIT01423 TCMID_I_7943 itcm_i_17042 17044 Hirsutine SMIT00283 TCMID_I_9552 MOL008487 itcm_i_17044 17046 Alginic Acid SMIT00304 TCMID_I_24518 MOL010579 itcm_i_17046 17048 Methyl-7-Epiganoderate SMIT16614 TCMID_I_14390 itcm_i_17048 17050 Naringenin-4'-Glucoside-7-Neohesperidoside SMIT00927 TCMID_I_15274 MOL009307 itcm_i_17050 17051 Luteolin-7-O-Glucoside SMIT00004 TCMID_I_23182 MOL000009 itcm_i_17051 17052 Gardoside SMIT15511 TCMID_I_8233 itcm_i_17052 17056 Piperolactam A SMIT17251 TCMID_I_17449 itcm_i_17056 17065 Cycloartenone SMIT00748 TCMID_I_4473 MOL009075 itcm_i_17065 17066 Octopamine SMIT18322 TCMID_I_23261 itcm_i_17066 17069 Sulfurenic Acid SMIT18812 TCMID_I_25237 itcm_i_17069 17070 Isocucurbitacin D SMIT16018 TCMID_I_11352 itcm_i_17070 17073 Polyporusterone A SMIT17274 TCMID_I_17651 itcm_i_17073 17077 Baimuxinol SMIT14436 TCMID_I_2114 itcm_i_17077 17078 Anonaine SMIT00753 TCMID_I_1348 MOL009166 itcm_i_17078 17079 Ephedradine A SMIT01807 TCMID_I_23567 itcm_i_17079 17081 Mescaline SMIT16470 TCMID_I_13788 itcm_i_17081 17082 Undecan-2-Ol SMIT18130 TCMID_I_22203 itcm_i_17082 17083 Cirsimaritin SMIT01339 TCMID_I_3745 itcm_i_17083 17086 Prostaglandin A1 SMIT17340 TCMID_I_17938 itcm_i_17086 17087 Sym-Homospermidine SMIT15782 TCMID_I_9620 itcm_i_17087 17088 Amylum SMIT18687 TCMID_I_24757 itcm_i_17088 17093 Aloin SMIT01266 TCMID_I_981 itcm_i_17093 17094 Camp SMIT18467 TCMID_I_23923 itcm_i_17094 17095 4-Hydroxy-4-Methyl-2-Pentanone SMIT01991 TCMID_I_24050 itcm_i_17095 17097 Isoamyl Alcohol SMIT15975 TCMID_I_11215 itcm_i_17097 17098 Bilobetin SMIT00561 TCMID_I_2379 MOL004401 itcm_i_17098 17099 Ganodermanontriol SMIT15495 TCMID_I_8188 itcm_i_17099 17103 N,N-Dimethyl-5-Methoxy Tryptamine SMIT15169 TCMID_I_6369 itcm_i_17103 17105 Beiwutine SMIT00152 TCMID_I_2214 MOL002407 itcm_i_17105 17109 Isoaconitine SMIT01843 TCMID_I_23650 itcm_i_17109 17110 Ethyl Hexadecanoate SMIT18439 TCMID_I_23790 itcm_i_17110 17111 Sarpagine SMIT17597 TCMID_I_19371 itcm_i_17111 17116 Yuanhuafin SMIT00610 TCMID_I_22915 MOL005582 itcm_i_17116 17118 Acetophenone SMIT01248 TCMID_I_115 itcm_i_17118 17120 O-Ethylphenol SMIT18962 TCMID_I_25746 itcm_i_17120 17125 6-Dehydrogingerdione SMIT01231 TCMID_I_4920 MOL006127 itcm_i_17125 17126 Noradrenaline SMIT16896 TCMID_I_15699 itcm_i_17126 17128 Bornylene SMIT14495 TCMID_I_2559 itcm_i_17128 17129 Apigetrin SMIT19095 TCMID_I_30618 itcm_i_17129 17130 4,4'-Diketo-3-Hydroxy-Beta-Carotene SMIT18989 TCMID_I_25860 itcm_i_17130 17132 Cyclomulberrin SMIT00420 TCMID_I_4517 MOL000735 itcm_i_17132 17133 Piperitol SMIT17248 TCMID_I_17439 itcm_i_17133 17134 Artemisia Alcohol SMIT00615 TCMID_I_1793 MOL005740 itcm_i_17134 17137 Digallic Acid SMIT02215 TCMID_I_24624 itcm_i_17137 17140 Tauremisin SMIT18804 TCMID_I_25215 itcm_i_17140 17141 3,7-Dimethyl-1,6-Octadien-3-Ol SMIT18710 TCMID_I_24859 itcm_i_17141 17146 Cineole SMIT00085 TCMID_I_23468 MOL000904|MOL000917 itcm_i_17146 17147 Homoserine SMIT01868 TCMID_I_23724 itcm_i_17147 17153 Nortanshinone SMIT16927 TCMID_I_15792 itcm_i_17153 17159 2-Hydroxy-5-Methoxyacetophenone SMIT01891 TCMID_I_23788 itcm_i_17159 17161 Fawcettiine SMIT01418 TCMID_I_7740 itcm_i_17161 17163 1-Octen-3-Ol SMIT00231 TCMID_I_15973 MOL005729 itcm_i_17163 17165 Beta,Beta-Dimethylacrylshikonin SMIT19173 TCMID_I_30919 itcm_i_17165 17166 Brusatol SMIT00277 TCMID_I_2684 MOL008073 itcm_i_17166 17167 Shihunidine SMIT17693 TCMID_I_19787 itcm_i_17167 17172 3-Octanol SMIT01547 TCMID_I_15968 itcm_i_17172 17174 (+)-1-Hydroxypinoresinol-4''-O-Beta-D-Glucopyranoside SMIT19263 TCMID_I_31267 itcm_i_17174 17175 22,23-Dihydrostigmasterol SMIT19000 TCMID_I_25917 itcm_i_17175 17176 Notoginsenosider3 SMIT00977 TCMID_I_15829 MOL007489 itcm_i_17176 17178 Betulinaldehyde SMIT01297 TCMID_I_2333 itcm_i_17178 17179 2-Methyl-5-(1,5-Dimethyl-4-Hexenyl)-1,3-Cyclo-Hexadiene SMIT19357 TCMID_I_31595 itcm_i_17179 17180 Sagittariol SMIT17527 TCMID_I_19109 itcm_i_17180 17181 Rotundifuran SMIT00827 TCMID_I_18940 MOL011925 itcm_i_17181 17182 Dihydrocarveol SMIT01380 TCMID_I_5554 itcm_i_17182 17183 Sodium Tauropythocholate SMIT01130 TCMID_I_20022 MOL013126 itcm_i_17183 17186 Delphatine SMIT14969 TCMID_I_5007 itcm_i_17186 17188 Aloeemodin Bianthrone SMIT14253 TCMID_I_968 itcm_i_17188 17191 Isosilybin B SMIT16084 TCMID_I_11712 itcm_i_17191 17192 Cardanol SMIT14579 TCMID_I_3188 itcm_i_17192 17197 2-Methyldodecan-5-One SMIT01170 TCMID_I_14323 MOL008270 itcm_i_17197 17199 Fritillarizine SMIT15418 TCMID_I_7956 itcm_i_17199 17200 Aniline SMIT01666 TCMID_I_23103 itcm_i_17200 17201 Delta-Elemene SMIT00471 TCMID_I_23173 MOL001608 itcm_i_17201 17202 1-Nonanol SMIT02289 TCMID_I_24782 itcm_i_17202 17205 3-Methylhexane SMIT00586 TCMID_I_14480 MOL004971 itcm_i_17205 17207 Bicycloelemene SMIT00641 TCMID_I_2351 MOL006440 itcm_i_17207 17208 Abruquinone B SMIT14104 TCMID_I_24 itcm_i_17208 17210 Dehydrocurdione SMIT14945 TCMID_I_4894 itcm_i_17210 17213 Eriodictyol-7,3-Diglucoside SMIT15298 TCMID_I_7280 itcm_i_17213 17214 Ruine SMIT17520 TCMID_I_19047 itcm_i_17214 17217 3-Methoxygallic Acid SMIT19343 TCMID_I_31542 itcm_i_17217 17219 Delphinidin SMIT00215 TCMID_I_5010 MOL004798 itcm_i_17219 17222 7,9-Diacetyltaxayuntin SMIT15014 TCMID_I_5347 itcm_i_17222 17223 Trans-Caryophyllene SMIT01675 TCMID_I_23150 itcm_i_17223 17228 Wilfordlongine SMIT18212 TCMID_I_22662 itcm_i_17228 17229 Acetovanillone SMIT14114 TCMID_I_117 itcm_i_17229 17230 Neohancoside A SMIT16825 TCMID_I_15393 itcm_i_17230 17235 Ethyl Hexanoate SMIT01762 TCMID_I_23463 itcm_i_17235 17237 Dehydroagastol SMIT14938 TCMID_I_4874 itcm_i_17237 17238 Butyl-Cyclohexane SMIT14529 TCMID_I_2790 itcm_i_17238 17240 1-Methyl-2-[(Z)-6-Undecenyl]-4(1H)-Quinolone SMIT16742 TCMID_I_14792 itcm_i_17240 17242 2-(Buta-1,3-Diynyl)-5-(But-3-En-1-Ynyl) Thiophene SMIT14522 TCMID_I_2775 itcm_i_17242 17244 N-Butanal SMIT02438 TCMID_I_25147 itcm_i_17244 17245 Stigmasta-5,22-Dien-3-One SMIT17792 TCMID_I_20335 itcm_i_17245 17246 Lindestrenolide SMIT16310 TCMID_I_12869 itcm_i_17246 17252 Farnesiferol A SMIT15384 TCMID_I_7730 itcm_i_17252 17256 1(7),8(10)-P-Menthadien-9-Ol SMIT16457 TCMID_I_13718 itcm_i_17256 17260 Phenylic Acid SMIT02376 TCMID_I_24994 itcm_i_17260 17261 Beta-Santalene SMIT18624 TCMID_I_24476 itcm_i_17261 17262 Radicamine B SMIT17418 TCMID_I_18510 itcm_i_17262 17264 Kadsurenin M SMIT16142 TCMID_I_12006 itcm_i_17264 17266 Trichotomine SMIT17974 TCMID_I_21562 itcm_i_17266 17270 Betalin SMIT02232 TCMID_I_24667 itcm_i_17270 17272 16-Hydroxytriptolide SMIT15923 TCMID_I_10813 itcm_i_17272 17275 5,6,7,8-Tetrahydro-4-Methylquinoline SMIT00965 TCMID_I_21059 MOL004983 itcm_i_17275 17276 Scopoletin SMIT01613 TCMID_I_19527 itcm_i_17276 17277 Valeranone SMIT18148 TCMID_I_22297 itcm_i_17277 17279 Cinnamic Aldehyde SMIT02202 TCMID_I_24597 itcm_i_17279 17280 Ononitol SMIT17003 TCMID_I_16108 itcm_i_17280 17281 Prehispanolone SMIT17301 TCMID_I_17793 itcm_i_17281 17283 Methyl Lagerine SMIT16657 TCMID_I_14539 itcm_i_17283 17289 (-)2D,4D,6D,8D-Tetramethyl Undecanoic Acid SMIT19502 TCMID_I_32050 itcm_i_17289 17290 Prunasin SMIT00099 TCMID_I_17986 MOL001365|MOL006221 itcm_i_17290 17293 Colchicoside SMIT00763 TCMID_I_3912 MOL009457 itcm_i_17293 17294 Saroaspidin B SMIT17594 TCMID_I_19368 itcm_i_17294 17295 L-3-Hydroxy-9-Methoxypterocarpan SMIT18601 TCMID_I_24387 itcm_i_17295 17298 Carvacrol Acetate SMIT14594 TCMID_I_3232 itcm_i_17298 17299 Alpha-Santalene SMIT01853 TCMID_I_23679 itcm_i_17299 17300 Andrographan SMIT14278 TCMID_I_1150 itcm_i_17300 17302 Juzunal SMIT16137 TCMID_I_11987 itcm_i_17302 17304 Jatamansin SMIT16109 TCMID_I_11831 itcm_i_17304 17305 Pinitol SMIT00228 TCMID_I_17377 MOL005424 itcm_i_17305 17307 Pentylbenzene SMIT18560 TCMID_I_24243 itcm_i_17307 17309 Oleovitamin A SMIT19408 TCMID_I_31755 itcm_i_17309 17310 Methylpseudoephedrine SMIT18714 TCMID_I_24866 itcm_i_17310 17312 Gamma-Glutamyl-Serine SMIT18922 TCMID_I_25658 itcm_i_17312 17316 Bergapten SMIT14460 TCMID_I_2309 itcm_i_17316 17320 Isoflavone SMIT18541 TCMID_I_24167 itcm_i_17320 17322 Asparagine SMIT02242 TCMID_I_24684 itcm_i_17322 17325 3,5-Dihydroxy-6,7,3',4'-Tetramethoxyflavone SMIT01206 TCMID_I_10750 MOL007417 itcm_i_17325 17326 D-Pseudoephedrine SMIT17356 TCMID_I_18010 itcm_i_17326 17328 Norvaline SMIT16931 TCMID_I_15805 itcm_i_17328 17334 Hydrocotarnine SMIT15794 TCMID_I_9708 itcm_i_17334 17335 Tetradymol SMIT17890 TCMID_I_21035 itcm_i_17335 17337 Viscumneoside Vii SMIT18190 TCMID_I_22526 itcm_i_17337 17342 Karakoline SMIT00498 TCMID_I_23362 MOL002397 itcm_i_17342 17344 Astragaloside Iii SMIT14407 TCMID_I_1938 itcm_i_17344 17348 Pinidine SMIT17227 TCMID_I_17376 itcm_i_17348 17349 Pentanoic Acid SMIT18637 TCMID_I_24509 itcm_i_17349 17350 Tryptanthrine SMIT18093 TCMID_I_22043 itcm_i_17350 17352 Oroxin B SMIT17015 TCMID_I_16204 itcm_i_17352 17358 Peucedanin SMIT17151 TCMID_I_17014 itcm_i_17358 17360 Citrulline SMIT14702 TCMID_I_3774 itcm_i_17360 17361 Vincetoxicoside B SMIT18170 TCMID_I_22476 itcm_i_17361 17362 Alpha-Agarofuran SMIT01709 TCMID_I_23340 itcm_i_17362 17364 6-Shogaol SMIT00160 TCMID_I_19831 MOL002495 itcm_i_17364 17365 Cycloartenol Acetate SMIT01225 TCMID_I_4468 MOL003479|MOL005741 itcm_i_17365 17367 Sucrose SMIT00425 TCMID_I_20430 MOL000842 itcm_i_17367 17369 1-Methyl-2-Undecyl-4(1H)-Quinolone SMIT19039 TCMID_I_26887 itcm_i_17369 17370 Confluentin SMIT14742 TCMID_I_3973 itcm_i_17370 17372 Suffruticoside B SMIT17819 TCMID_I_20436 itcm_i_17372 17373 Galanolactone SMIT15437 TCMID_I_8081 itcm_i_17373 17380 Margaric Acid SMIT01903 TCMID_I_23821 itcm_i_17380 17381 Tanshinone Ii B SMIT01960 TCMID_I_23967 itcm_i_17381 17382 4-Methoxydianthramide B SMIT16494 TCMID_I_13896 itcm_i_17382 17384 Cimiside A SMIT14672 TCMID_I_3670 itcm_i_17384 17385 4-Methoxy-5-Hydroxybisabola-2,10-Diene-9-One SMIT16507 TCMID_I_13943 itcm_i_17385 17388 Dimethyl Sebacate SMIT15175 TCMID_I_6405 itcm_i_17388 17391 Beta-Asarone SMIT00143 TCMID_I_23158 MOL002124 itcm_i_17391 17392 Isotrilobine SMIT16094 TCMID_I_11744 itcm_i_17392 17394 Rinderine SMIT17484 TCMID_I_18832 itcm_i_17394 17395 Lirioresinol B Dimethyl Ether SMIT16323 TCMID_I_12914 itcm_i_17395 17396 Allixin SMIT14238 TCMID_I_926 itcm_i_17396 17397 Bisacumol SMIT00435 TCMID_I_2427 MOL000963 itcm_i_17397 17399 Arecaidine SMIT14365 TCMID_I_1654 itcm_i_17399 17401 Tetrahydroberberine SMIT01806 TCMID_I_23563 itcm_i_17401 17403 Cyrtopterin SMIT01874 TCMID_I_23742 itcm_i_17403 17405 6-Hydroxymethyllumazin SMIT15890 TCMID_I_10499 itcm_i_17405 17409 Calaxin SMIT14551 TCMID_I_2946 itcm_i_17409 17411 Uralenin SMIT18135 TCMID_I_22223 itcm_i_17411 17412 Verticinone SMIT00769 TCMID_I_23164 MOL009593|MOL010197 itcm_i_17412 17414 Hexacosanyl Ferulate SMIT15743 TCMID_I_9481 itcm_i_17414 17416 Ningposide A SMIT16864 TCMID_I_15609 itcm_i_17416 17417 N-Pentadecane SMIT01560 TCMID_I_16817 itcm_i_17417 17419 Mimosine SMIT16752 TCMID_I_14860 itcm_i_17419 17420 Taraxasteryl Acetate SMIT17855 TCMID_I_20691 itcm_i_17420 17421 2-Heptadecanone SMIT01780 TCMID_I_23506 itcm_i_17421 17424 Coniferyl Diangelate SMIT01245 TCMID_I_3987 MOL012189 itcm_i_17424 17428 Coixol SMIT01347 TCMID_I_3907 itcm_i_17428 17432 Capsicastrine SMIT00739 TCMID_I_3143 MOL008687 itcm_i_17432 17433 Latycodigenin SMIT00355 TCMID_I_17515 MOL006033 itcm_i_17433 17434 Rehmannioside D SMIT17428 TCMID_I_18584 itcm_i_17434 17437 Methyllycaconitine SMIT16669 TCMID_I_14561 itcm_i_17437 17438 Akuammicine SMIT14216 TCMID_I_823 itcm_i_17438 17439 Kumatakenin SMIT01477 TCMID_I_12327 itcm_i_17439 17440 Alatamine SMIT01790 TCMID_I_23534 itcm_i_17440 17443 1-Methyl-4-Ethylbenzene SMIT18418 TCMID_I_23707 itcm_i_17443 17445 Methyl Lucidenate A SMIT16662 TCMID_I_14551 itcm_i_17445 17446 Isoplumericin SMIT16063 TCMID_I_11604 itcm_i_17446 17447 5,8-Dihydroxy-6,7-Dimethoxyflavone SMIT00987 TCMID_I_5829 MOL002936 itcm_i_17447 17448 Sophoraflavoside SMIT19058 TCMID_I_30079 itcm_i_17448 17449 8-O-Feruloylharpagide SMIT15395 TCMID_I_7775 itcm_i_17449 17453 Malkangunin SMIT00602 TCMID_I_13414 MOL005360 itcm_i_17453 17454 2Alpha,5Alpha-Dihydroxy-7Beta,9Alpha,10Beta,13Alpha-Tetraacetoxy-4(20),11-Taxadiene SMIT00870 TCMID_I_25873 MOL008140 itcm_i_17454 17455 Narceine SMIT01522 TCMID_I_15255 itcm_i_17455 17457 Erythropterin SMIT02186 TCMID_I_24570 itcm_i_17457 17459 Dithiocyclopentene SMIT15198 TCMID_I_6523 itcm_i_17459 17462 Sarsasopogenin SMIT00193 TCMID_I_24872 MOL003893 itcm_i_17462 17464 Rugosal A SMIT17507 TCMID_I_19032 itcm_i_17464 17465 Febrifugine SMIT15387 TCMID_I_7746 itcm_i_17465 17469 Scoulerine SMIT17633 TCMID_I_19551 itcm_i_17469 17470 Methyl Isobutyl Ketone SMIT16649 TCMID_I_14521 itcm_i_17470 17471 Artemisetin SMIT01276 TCMID_I_1792 itcm_i_17471 17478 Phenol SMIT17167 TCMID_I_17075 itcm_i_17478 17480 Glyoxal SMIT15657 TCMID_I_8848 itcm_i_17480 17482 Cinchonain Ib SMIT14675 TCMID_I_3681 itcm_i_17482 17483 N-Hexacosane SMIT01444 TCMID_I_9478 itcm_i_17483 17485 Afrormosin SMIT01254 TCMID_I_676 itcm_i_17485 17486 1-Heptadecene SMIT15723 TCMID_I_9384 itcm_i_17486 17489 Costuslactone SMIT00796 TCMID_I_30816 MOL010826 itcm_i_17489 17490 Copaene SMIT00115 TCMID_I_24325 MOL001600|MOL002502 itcm_i_17490 17494 Lupulone SMIT00264 TCMID_I_13102 MOL007337 itcm_i_17494 17496 Ergosta-4,6,8(14),22-Tetraene-3-One SMIT00877 TCMID_I_7246 MOL011159 itcm_i_17496 17498 N-Eicosane SMIT18387 TCMID_I_23551 itcm_i_17498 17499 Suberenon SMIT19078 TCMID_I_30445 itcm_i_17499 17500 Euonymine SMIT15354 TCMID_I_7533 itcm_i_17500 17506 Dauricinoline SMIT00324 TCMID_I_4685 MOL012914 itcm_i_17506 17509 Methyl Butyrate SMIT01055 TCMID_I_7422 MOL013372 itcm_i_17509 17510 1,5-Dihydroxyxanthone-6-O-Beta-D-Glucoside SMIT18990 TCMID_I_25863 itcm_i_17510 17511 Sarmentosin SMIT01608 TCMID_I_19362 itcm_i_17511 17512 Beta-Pinene SMIT01797 TCMID_I_23545 itcm_i_17512 17513 Ethyl Pyroglutamate SMIT15343 TCMID_I_7475 itcm_i_17513 17514 Acetylursolic Acid SMIT01928 TCMID_I_23885 itcm_i_17514 17515 Linderalactone SMIT00802 TCMID_I_12862 MOL010905 itcm_i_17515 17517 Panaxatriol SMIT00698 TCMID_I_16583 MOL007500 itcm_i_17517 17518 Curcumenether SMIT14836 TCMID_I_4391 itcm_i_17518 17519 Kaempferol-3,7-Diglucoside SMIT16149 TCMID_I_12040 itcm_i_17519 17523 Diallyl Trisulfide SMIT02276 TCMID_I_24749 itcm_i_17523 17524 Mahuangnin B SMIT16411 TCMID_I_13393 itcm_i_17524 17525 2,4-Dimethylbenzaldehyde SMIT01996 TCMID_I_24059 itcm_i_17525 17526 Norerythrostachaldine SMIT16908 TCMID_I_15737 itcm_i_17526 17527 N-Butyl-2-Ethylbutylphthalate SMIT14531 TCMID_I_2793 itcm_i_17527 17528 Pseudoephedroxane SMIT18478 TCMID_I_23948 itcm_i_17528 17531 Umbelliferone SMIT01654 TCMID_I_22179 itcm_i_17531 17533 Isocrotonylpterosin B SMIT19280 TCMID_I_31340 itcm_i_17533 17535 1,22-Docosanediol SMIT15201 TCMID_I_6535 itcm_i_17535 17536 Procyanidin B7 SMIT17313 TCMID_I_17876 itcm_i_17536 17537 Isobyakangelicol SMIT16006 TCMID_I_11298 itcm_i_17537 17538 4-Hydroxy-3-Methoxystrychnine SMIT01040 TCMID_I_10458 MOL003434 itcm_i_17538 17543 Trans-2-Hexenol SMIT15756 TCMID_I_9522 itcm_i_17543 17544 Salvianolicacid A SMIT17547 TCMID_I_19186 itcm_i_17544 17545 Dihydroisotanshinone I SMIT15077 TCMID_I_5652 itcm_i_17545 17546 Hydrangeic Acid SMIT19237 TCMID_I_31128 itcm_i_17546 17548 Denudatine SMIT00500 TCMID_I_5135 MOL002414|MOL004761 itcm_i_17548 17549 Ecdysone SMIT01390 TCMID_I_6677 itcm_i_17549 17551 P-Isopropyl-Benzaldehyde SMIT18332 TCMID_I_23325 itcm_i_17551 17554 Isopenniclavine SMIT16056 TCMID_I_11579 itcm_i_17554 17557 Pinocarveol SMIT18524 TCMID_I_24100 itcm_i_17557 17558 Heneicosane SMIT01441 TCMID_I_9358 itcm_i_17558 17560 Arnebifuranone SMIT14384 TCMID_I_1744 itcm_i_17560 17561 Norcimifugin SMIT16903 TCMID_I_15717 itcm_i_17561 17562 Benzyl Alcohol SMIT01293 TCMID_I_2275 itcm_i_17562 17563 (-)-Phaseollidin SMIT19418 TCMID_I_31778 itcm_i_17563 17565 Tryptophane SMIT00691 TCMID_I_32161 MOL007344 itcm_i_17565 17568 Quercitol SMIT02257 TCMID_I_24712 itcm_i_17568 17570 N-Phenyl-2-Naphthalene Amine SMIT19429 TCMID_I_31792 itcm_i_17570 17574 Bergamotin SMIT14459 TCMID_I_2308 itcm_i_17574 17577 5-Methoxymethyl Furfural SMIT01121 TCMID_I_14016 MOL003895 itcm_i_17577 17578 Kushenol X SMIT16226 TCMID_I_12366 itcm_i_17578 17579 P-Cymene SMIT01367 TCMID_I_4549 itcm_i_17579 17580 Rotundone SMIT17500 TCMID_I_18943 itcm_i_17580 17581 Gomphrenin Iii SMIT15667 TCMID_I_8928 itcm_i_17581 17582 10-Gingediol SMIT19205 TCMID_I_31028 itcm_i_17582 17583 Dihydroperilla Alcohol SMIT15083 TCMID_I_5689 itcm_i_17583 17584 Gnoscopine SMIT15662 TCMID_I_8901 itcm_i_17584 17585 Protogracillin (I) SMIT19449 TCMID_I_31850 itcm_i_17585 17586 3-Methoxycinnamaldehyde SMIT01146 TCMID_I_13875 MOL003531 itcm_i_17586 17587 Piplartine SMIT17254 TCMID_I_17458 itcm_i_17587 17590 Turricolol E SMIT18115 TCMID_I_22126 itcm_i_17590 17594 Rubricauloside SMIT00854 TCMID_I_19025 MOL013093 itcm_i_17594 17596 1-Hydroxy-2-Methylanthraquinone SMIT01190 TCMID_I_10466 MOL006163 itcm_i_17596 17598 Ethylisooctadecanoate SMIT15330 TCMID_I_7452 itcm_i_17598 17602 Pingbeidinoside SMIT00771 TCMID_I_17365 MOL010180 itcm_i_17602 17603 Decanoic Acid SMIT18367 TCMID_I_23454 itcm_i_17603 17604 Trimethylamine Oxide SMIT18038 TCMID_I_21924 itcm_i_17604 17606 8-Geranyloxy Psoralen SMIT15523 TCMID_I_8325 itcm_i_17606 17607 7,2'6'-Trihydroxy-5-Methoxyflavanone SMIT18018 TCMID_I_21757 itcm_i_17607 17608 Allyl Methyl Tetrasulfide SMIT14248 TCMID_I_951 itcm_i_17608 17611 Meratin SMIT19333 TCMID_I_31510 itcm_i_17611 17612 Rhodojaponin Vi SMIT17466 TCMID_I_18788 itcm_i_17612 17613 Thalmine SMIT17931 TCMID_I_21248 itcm_i_17613 17614 Danshenxinkun D SMIT14895 TCMID_I_4634 itcm_i_17614 17617 Cyclanoline SMIT00151 TCMID_I_4458 MOL002344 itcm_i_17617 17618 Nodakenetin SMIT00315 TCMID_I_15636 MOL011748 itcm_i_17618 17620 Isoliensinine SMIT00754 TCMID_I_11488 MOL009168 itcm_i_17620 17623 Methylcimicifugoside SMIT01230 TCMID_I_14234 MOL005462 itcm_i_17623 17624 Gibberellin A3 SMIT15535 TCMID_I_8371 itcm_i_17624 17631 Ethyl Gallate SMIT15328 TCMID_I_7440 itcm_i_17631 17632 Gamma-Terpinene SMIT01937 TCMID_I_23910 itcm_i_17632 17635 Coumingidine SMIT14787 TCMID_I_4191 itcm_i_17635 17638 Isoagastachoside SMIT15971 TCMID_I_11197 itcm_i_17638 17639 Naphthazarin SMIT16803 TCMID_I_15245 itcm_i_17639 17640 Kansuinin E SMIT16169 TCMID_I_12137 itcm_i_17640 17641 Difengpin SMIT15053 TCMID_I_5503 itcm_i_17641 17642 Nonyl Ethyl Ether SMIT16892 TCMID_I_15691 itcm_i_17642 17643 Methyl Allyl Disulfide SMIT16530 TCMID_I_14119 itcm_i_17643 17644 Yuanhuacine SMIT01692 TCMID_I_23268 itcm_i_17644 17645 Juniperic Acid SMIT02160 TCMID_I_24487 itcm_i_17645 17646 Solanine SMIT00741 TCMID_I_20044 MOL008735|MOL009598 itcm_i_17646 17647 Suberosin SMIT00619 TCMID_I_23089 MOL005795 itcm_i_17647 17648 6-P-Methoxycinnamoyl Catalpol SMIT16488 TCMID_I_13880 itcm_i_17648 17649 Santalol SMIT00261 TCMID_I_23978 MOL007243 itcm_i_17649 17650 Dammara-20,24-Dien-3Beta-Ol SMIT01068 TCMID_I_26051 MOL000524 itcm_i_17650 17653 Xanthopterin SMIT18234 TCMID_I_22756 itcm_i_17653 17655 1,6-Digalloyl-2-Cinnamoyl-Glucose SMIT15054 TCMID_I_5513 itcm_i_17655 17659 Canavanine SMIT14563 TCMID_I_3063 itcm_i_17659 17661 Cocaine SMIT14724 TCMID_I_3860 itcm_i_17661 17667 Premarrubiin SMIT17302 TCMID_I_17799 itcm_i_17667 17668 (E,Z)-1,3,5-Tridecatriene-7,9,11-Triyne SMIT17991 TCMID_I_21602 itcm_i_17668 17670 Curcumol SMIT00084 TCMID_I_4398 MOL000902|MOL004254 itcm_i_17670 17672 Isoanhydroicaritin SMIT15978 TCMID_I_11219 itcm_i_17672 17673 Hinokiflavone SMIT15759 TCMID_I_9542 itcm_i_17673 17674 Leachianone A SMIT16260 TCMID_I_12590 itcm_i_17674 17679 Isocorynoxeine SMIT01458 TCMID_I_11344 itcm_i_17679 17680 Aframodial SMIT14183 TCMID_I_675 itcm_i_17680 17681 Alpha-Guriunene SMIT18912 TCMID_I_25614 itcm_i_17681 17684 3,4-Dihydroxy-6,7,3',4'-Tetramethoxyflavonol SMIT15135 TCMID_I_6150 itcm_i_17684 17685 Ganoderiol B SMIT15490 TCMID_I_8182 itcm_i_17685 17689 4'-O-Methylglabridin SMIT16630 TCMID_I_14458 itcm_i_17689 17690 Adenosine Triphosphate SMIT01167 TCMID_I_626 MOL005307 itcm_i_17690 17691 3,2',4',6'-Tetrahydroxy-4,3'-Dimethoxy Chalcone SMIT00904 TCMID_I_21077 MOL004114 itcm_i_17691 17694 1-Cinnamoyl-3-Hydroxy-11-Methoxymeliacarpinin SMIT00909 TCMID_I_30786 MOL002263 itcm_i_17694 17696 Elenolide SMIT15234 TCMID_I_6746 itcm_i_17696 17697 Beta-Phellandrene SMIT02450 TCMID_I_28770 itcm_i_17697 17698 Hypecoumine SMIT15928 TCMID_I_10879 itcm_i_17698 17699 Sotetsuflavone SMIT17764 TCMID_I_20091 itcm_i_17699 17702 Phaseollinisoflavan SMIT17155 TCMID_I_17035 itcm_i_17702 17704 Chinensin SMIT14644 TCMID_I_3530 itcm_i_17704 17706 Colchamine SMIT14729 TCMID_I_3909 itcm_i_17706 17709 Fagomine SMIT15375 TCMID_I_7704 itcm_i_17709 17715 6-Undecanone SMIT18409 TCMID_I_23659 itcm_i_17715 17716 4-Methylnonane SMIT16683 TCMID_I_14614 itcm_i_17716 17717 Nereistoxin SMIT16839 TCMID_I_15481 itcm_i_17717 17719 5,6,7,4'-Tetrahydroxy-8-Methoxyisoflavone SMIT17911 TCMID_I_21114 itcm_i_17719 17720 Ajugacumbin A SMIT14200 TCMID_I_788 itcm_i_17720 17722 Atractylenolide I SMIT00385 TCMID_I_1965 MOL000043 itcm_i_17722 17728 Glycyphyllin SMIT15650 TCMID_I_8833 itcm_i_17728 17733 Stylopine SMIT00558 TCMID_I_20400 MOL004230 itcm_i_17733 17738 Epiquinidine SMIT15268 TCMID_I_7002 itcm_i_17738 17741 Ledol SMIT00567 TCMID_I_12599 MOL004677 itcm_i_17741 17742 Angelol SMIT14301 TCMID_I_1197 itcm_i_17742 17743 18Beta-Glycyrrhetinic Acid SMIT00577 TCMID_I_23092 MOL004804 itcm_i_17743 17744 Koumidine SMIT16204 TCMID_I_12284 itcm_i_17744 17747 Dehydrosafynol SMIT14957 TCMID_I_4965 itcm_i_17747 17748 Ignavine SMIT00156 TCMID_I_10960 MOL002421 itcm_i_17748 17749 2-Methyl-3-Buten-2-Ol SMIT01735 TCMID_I_23403 itcm_i_17749 17750 1-Methoxy-4-(1-Propenyl)Benzene SMIT19347 TCMID_I_31574 itcm_i_17750 17754 Glucogallin SMIT00251 TCMID_I_23966 MOL006829 itcm_i_17754 17756 Dimethyl-Beta-Propiothetin SMIT18979 TCMID_I_25835 itcm_i_17756 17759 Methyl Propyl Trisulfide SMIT16701 TCMID_I_14686 itcm_i_17759 17760 Licorisoflavan A SMIT16297 TCMID_I_12789 itcm_i_17760 17766 Butanedioic Acid SMIT18600 TCMID_I_24383 itcm_i_17766 17768 Cyperene SMIT00020 TCMID_I_4576 MOL000175|MOL001083|MOL005736 itcm_i_17768 17772 Ganolactone SMIT15499 TCMID_I_8194 itcm_i_17772 17774 Lupanine SMIT16365 TCMID_I_13082 itcm_i_17774 17775 4-Ethoxycarbonyl-2-Quinolone SMIT01063 TCMID_I_25755 MOL008059 itcm_i_17775 17776 Licarin B SMIT00842 TCMID_I_12744 MOL012135 itcm_i_17776 17778 Aromadendrin SMIT02129 TCMID_I_24425 itcm_i_17778 17780 Ebractelatinoside B SMIT15213 TCMID_I_6666 itcm_i_17780 17782 Paeoniflorgenone SMIT00344 TCMID_I_16513 MOL001918 itcm_i_17782 17783 Tetracosanoic Acid SMIT18671 TCMID_I_24659 itcm_i_17783 17789 (+)-Tubocurarine SMIT18103 TCMID_I_22075 itcm_i_17789 17790 2-O-Methyl-D-Xylose SMIT19384 TCMID_I_31695 itcm_i_17790 17791 Kuwanone G SMIT19073 TCMID_I_30345 itcm_i_17791 17794 Asperuloside Tetraacetate SMIT01105 TCMID_I_1893 MOL009541 itcm_i_17794 17795 Sapindoside A SMIT17584 TCMID_I_19301 itcm_i_17795 17796 Notoptol SMIT00836 TCMID_I_15835 MOL011975 itcm_i_17796 17797 Neobyakangelico L SMIT00997 TCMID_I_15340 MOL005789 itcm_i_17797 17798 16-Propoxystrychnine SMIT01242 TCMID_I_17920 MOL011041 itcm_i_17798 17800 Isoorientin SMIT00054 TCMID_I_23134 MOL000498|MOL011109 itcm_i_17800 17803 Cryptopine SMIT01355 TCMID_I_4289 itcm_i_17803 17804 4'-Hydroxywogonin SMIT15927 TCMID_I_10828 itcm_i_17804 17805 Senkyunolide K SMIT17672 TCMID_I_19725 itcm_i_17805 17807 4-Hydroxydihydroagarofuran SMIT00784 TCMID_I_9995 MOL010524 itcm_i_17807 17809 Musclide A1 SMIT16788 TCMID_I_15119 itcm_i_17809 17812 Thujene SMIT01644 TCMID_I_21333 itcm_i_17812 17815 Coniferin SMIT00408 TCMID_I_3981 MOL000519 itcm_i_17815 17817 Gamma-Nonalactone SMIT02327 TCMID_I_24876 itcm_i_17817 17818 Beta-Skytanthine SMIT19477 TCMID_I_31940 itcm_i_17818 17820 Trimyristin SMIT18051 TCMID_I_21964 itcm_i_17820 17821 1,5-Dimethylnaphthalene SMIT02460 TCMID_I_24177 itcm_i_17821 17823 2-Methanol Tetrahydropyran SMIT16473 TCMID_I_13815 itcm_i_17823 17824 3-Methyl-1,2-Cyclopentanediol SMIT16576 TCMID_I_14267 itcm_i_17824 17826 3-Hydroxyproline SMIT15906 TCMID_I_10659 itcm_i_17826 17827 Silybin B SMIT17713 TCMID_I_19880 itcm_i_17827 17830 Corynoxeine SMIT02663 TCMID_I_4119 itcm_i_17830 17831 26-Chloro-26-Deoxycryptogenin SMIT14646 TCMID_I_3546 itcm_i_17831 17833 Iso-Alantolactone SMIT02507 TCMID_I_11200 itcm_i_17833 17834 Pteropodine SMIT17362 TCMID_I_18100 itcm_i_17834 17836 N-Methylasimilobine SMIT00465 TCMID_I_14141 MOL001530 itcm_i_17836 17837 Tannins SMIT01964 TCMID_I_23975 itcm_i_17837 17838 Shiromodiol Diacetate SMIT00778 TCMID_I_19822 MOL010480 itcm_i_17838 17840 D-Limonene SMIT01482 TCMID_I_12837 itcm_i_17840 17841 Nothosmyrnol SMIT19396 TCMID_I_31729 itcm_i_17841 17842 Neohopadiene SMIT18860 TCMID_I_25426 itcm_i_17842 17843 Tanshiquinone B SMIT19482 TCMID_I_31949 itcm_i_17843 17844 Solasodine SMIT17748 TCMID_I_20050 itcm_i_17844 17845 Zhebeinine SMIT18276 TCMID_I_22977 itcm_i_17845 17848 Beta-Agarofuran SMIT19004 TCMID_I_25929 itcm_i_17848 17849 Inulicin SMIT00553 TCMID_I_11108 MOL004089 itcm_i_17849 17851 Abrusin-2''-O-Apioside SMIT14107 TCMID_I_29 itcm_i_17851 17852 Caranine SMIT14576 TCMID_I_3152 itcm_i_17852 17853 Silicon Dioxide SMIT18411 TCMID_I_23666 itcm_i_17853 17861 Ervadivaricatine A SMIT15304 TCMID_I_7291 itcm_i_17861 17862 Tripterygone SMIT00527 TCMID_I_21976 MOL003195 itcm_i_17862 17864 Dalbergenone SMIT14888 TCMID_I_4606 itcm_i_17864 17866 5,7,2'-Trihydroxyflavone SMIT18011 TCMID_I_21716 itcm_i_17866 17868 3'-Deoxyadenosine SMIT02029 TCMID_I_24158 itcm_i_17868 17870 Cleomiscosin C SMIT14715 TCMID_I_3831 itcm_i_17870 17874 Asarone SMIT02337 TCMID_I_24898 itcm_i_17874 17875 Geraniol Acetate SMIT01810 TCMID_I_23575 itcm_i_17875 17876 2,3-Diphenyl-2-Cyclopropen-1-One SMIT15193 TCMID_I_6484 itcm_i_17876 17877 3,4-Dihydroxydihydgaroaroiuran SMIT01031 TCMID_I_25911 MOL003869 itcm_i_17877 17878 Helichrysoside SMIT00102 TCMID_I_9300 MOL001411 itcm_i_17878 17879 Alpha-Ylangene SMIT01877 TCMID_I_23748 itcm_i_17879 17881 Phenylacetic Acid SMIT19421 TCMID_I_31781 itcm_i_17881 17885 Tilianin SMIT00824 TCMID_I_21375 MOL011878 itcm_i_17885 17887 Daucene SMIT00628 TCMID_I_4674 MOL006104 itcm_i_17887 17889 Alpha-Asarone SMIT02313 TCMID_I_24841 itcm_i_17889 17894 Trifolrhizin SMIT00360 TCMID_I_24248 MOL006652 itcm_i_17894 17895 Fraxetin SMIT00211 TCMID_I_7941 MOL004667 itcm_i_17895 17896 Sophoraflavonoloside SMIT01221 TCMID_I_20072 MOL002761 itcm_i_17896 17898 P-Isopropylbenzaldehyde SMIT18617 TCMID_I_24447 itcm_i_17898 17899 Eupatilin SMIT00614 TCMID_I_7581 MOL005734 itcm_i_17899 17901 24-Methylenecycloartanol Ferulate SMIT01157 TCMID_I_14346 MOL009616 itcm_i_17901 17903 Dichotomine B SMIT15033 TCMID_I_5422 itcm_i_17903 17905 Alpha-Cyclocostunolide SMIT19023 TCMID_I_26068 itcm_i_17905 17906 Tridecene SMIT17994 TCMID_I_21605 itcm_i_17906 17908 Methyl Arteannuate SMIT02118 TCMID_I_24401 itcm_i_17908 17909 4-Hydroxybenzyl Alcohol SMIT01150 TCMID_I_9832 MOL006927 itcm_i_17909 17912 1-Dodecanol SMIT02367 TCMID_I_24971 itcm_i_17912 17917 Columbianetin Acetate SMIT14736 TCMID_I_3937 itcm_i_17917 17919 Arabic Acid SMIT18545 TCMID_I_24176 itcm_i_17919 17921 Phosphatidyl Ethanolamine SMIT00331 TCMID_I_23163 MOL010882 itcm_i_17921 17924 Dehydrodeguelin SMIT14946 TCMID_I_4897 itcm_i_17924 17928 1-Hexadecanol SMIT18370 TCMID_I_23464 itcm_i_17928 17930 Allyl Methyl Pentasulfide SMIT14247 TCMID_I_950 itcm_i_17930 17931 Alpha-Hydroxyanthraquinone SMIT19239 TCMID_I_31148 itcm_i_17931 17932 Kuwanone H SMIT19072 TCMID_I_30344 itcm_i_17932 17934 1-Octene SMIT16972 TCMID_I_15971 itcm_i_17934 17935 (S)-Tyrosine SMIT18117 TCMID_I_22153 itcm_i_17935 17936 3,6-Digallylglucose SMIT00338 TCMID_I_30915 MOL006780 itcm_i_17936 17937 Butyl Isothiocyanate SMIT14536 TCMID_I_2798 itcm_i_17937 17938 Hanfangchin A SMIT02038 TCMID_I_24187 itcm_i_17938 17940 N-Octane SMIT01546 TCMID_I_15964 itcm_i_17940 17942 7,11-Dehydromatrine SMIT00644 TCMID_I_4947 MOL006583 itcm_i_17942 17943 2-Heptanol SMIT15729 TCMID_I_9408 itcm_i_17943 17944 Carveol SMIT18391 TCMID_I_23570 itcm_i_17944 17945 Brucine SMIT00180 TCMID_I_2678 MOL003435 itcm_i_17945 17946 Dodecanoic Acid SMIT18728 TCMID_I_24924 itcm_i_17946 17948 1,3,5-Cycloheptatriene SMIT18389 TCMID_I_23566 itcm_i_17948 17949 Coriose SMIT14753 TCMID_I_4057 itcm_i_17949 17951 Ditertbutyl Phthalate SMIT01185 TCMID_I_6522 MOL005319 itcm_i_17951 17952 Ethyl Aldehyde SMIT15323 TCMID_I_7418 itcm_i_17952 17954 Citrostadienol SMIT00850 TCMID_I_3773 MOL012888 itcm_i_17954 17955 Methyl-24-Hydroxyglycyrrhetate SMIT16643 TCMID_I_14500 itcm_i_17955 17958 Salvinone SMIT17551 TCMID_I_19203 itcm_i_17958 17960 Ethyl P-Methoxy-Cis-Cinnamate SMIT15334 TCMID_I_7459 itcm_i_17960 17962 Colchine SMIT01975 TCMID_I_24003 itcm_i_17962 17966 Phenyl Isothiocyanate SMIT01202 TCMID_I_17111 MOL011427 itcm_i_17966 17967 Tetrahydrocannabinol SMIT00587 TCMID_I_23213 MOL005026 itcm_i_17967 17968 Laminarin SMIT01667 TCMID_I_23109 itcm_i_17968 17969 Nonadecane SMIT18466 TCMID_I_23919 itcm_i_17969 17970 Yuanhunine SMIT18270 TCMID_I_22918 itcm_i_17970 17972 5-Phenyldolecane SMIT19423 TCMID_I_31785 itcm_i_17972 17973 Picrodendrin A SMIT17218 TCMID_I_17318 itcm_i_17973 17975 Sophoridine SMIT00187 TCMID_I_20084 MOL003680 itcm_i_17975 17978 Sanguinarine SMIT00109 TCMID_I_19269 MOL001474 itcm_i_17978 17979 Ethyl Acetate SMIT01405 TCMID_I_7417 itcm_i_17979 17981 Betulin SMIT01296 TCMID_I_2331 itcm_i_17981 17983 Swertiamacroside SMIT17834 TCMID_I_20492 itcm_i_17983 17984 12-O-Acetylphorbol-13-Tigliate SMIT14162 TCMID_I_485 itcm_i_17984 17985 Isoeruboside B SMIT19284 TCMID_I_31350 itcm_i_17985 17986 5-Acetyl-7-Hydroxy-2-Methylbenzopyran-Gamma-One SMIT19033 TCMID_I_26093 itcm_i_17986 17987 5,7,4'-Trihydroxy-8-Methoxyflavanone SMIT00968 TCMID_I_21756 MOL012246 itcm_i_17987 17989 Saponarin SMIT00805 TCMID_I_19316 MOL011114 itcm_i_17989 17990 Cis-P-2-Menthen-1-Ol SMIT01229 TCMID_I_13763 MOL004680 itcm_i_17990 17991 N-Dodecane SMIT02046 TCMID_I_24202 itcm_i_17991 17992 Bruceolide SMIT01313 TCMID_I_2674 itcm_i_17992 17993 Hispidulin SMIT15766 TCMID_I_9563 itcm_i_17993 17994 5Alpha,9Alpha-Dihydroxymatrine SMIT01028 TCMID_I_25896 MOL001998 itcm_i_17994 17996 Stepharine SMIT00326 TCMID_I_20306 MOL012921 itcm_i_17996 17997 Beta-Cadinene SMIT19042 TCMID_I_27359 itcm_i_17997 17998 Ethyl-P-Methoxycinnamate SMIT15341 TCMID_I_7473 itcm_i_17998 17999 5,6-Dihydroxy-7,3',4'-Trimethoxyflavone SMIT15136 TCMID_I_6161 itcm_i_17999 18011 Onjixanthone Ii SMIT17002 TCMID_I_16099 itcm_i_18011 18014 Methyl Eicosanoate SMIT16600 TCMID_I_14328 itcm_i_18014 18017 2',4'-Dihydroxyacetophenone SMIT15096 TCMID_I_5748 itcm_i_18017 18018 Butanoic Acid SMIT02187 TCMID_I_24572 itcm_i_18018 18021 Lobeline SMIT01490 TCMID_I_12933 itcm_i_18021 18022 S-Methyl-L-Cysteine Sulfoxide SMIT16579 TCMID_I_14271 itcm_i_18022 18026 1-(2-Furanyl)-Ethanone SMIT18602 TCMID_I_24394 itcm_i_18026 18028 Carmichaeline SMIT01323 TCMID_I_3201 itcm_i_18028 18030 3,8(9)-P-Menthadien-1-Ol SMIT16458 TCMID_I_13720 itcm_i_18030 18031 Sophoflavescenol SMIT17751 TCMID_I_20062 itcm_i_18031 18034 2-O-Cinnamoyl-Glucogallin SMIT14679 TCMID_I_3703 itcm_i_18034 18035 Scutellarein SMIT00166 TCMID_I_19567 MOL002737 itcm_i_18035 18037 Isobutyl Alcohol SMIT15990 TCMID_I_11265 itcm_i_18037 18038 Norephedrine SMIT16907 TCMID_I_15736 itcm_i_18038 18039 Neoglycyrol SMIT18861 TCMID_I_25427 itcm_i_18039 18042 2,3-Dihydro-5,7-Dihydroxy-2,6-Dimethyl-8-(3-Methyl-2-Butenyl)-4H-1-Benzopyran-4-One SMIT15064 TCMID_I_5591 itcm_i_18042 18043 Glycyrrhetol SMIT00579 TCMID_I_8841 MOL004902 itcm_i_18043 18046 Progoitrin SMIT17317 TCMID_I_17889 itcm_i_18046 18047 Glycyrrhisoflavanone SMIT15653 TCMID_I_8842 itcm_i_18047 18048 Cyanin SMIT00629 TCMID_I_4450 MOL006209 itcm_i_18048 18049 Ebeiensine SMIT15211 TCMID_I_6657 itcm_i_18049 18051 Kaempferol-7-Rhamnoside SMIT01151 TCMID_I_12079 MOL008436 itcm_i_18051 18052 Beta-Amyrin SMIT01883 TCMID_I_23764 itcm_i_18052 18054 Neoliquiritin SMIT00584 TCMID_I_15421 MOL004940 itcm_i_18054 18055 Saussureamine A SMIT17614 TCMID_I_19407 itcm_i_18055 18058 Pyrimidinone SMIT17386 TCMID_I_18248 itcm_i_18058 18059 2-Octen-1-Ol SMIT02251 TCMID_I_24699 itcm_i_18059 18060 Awobanin SMIT00253 TCMID_I_23949 MOL006839 itcm_i_18060 18061 Ethyl Linoleate SMIT02523 TCMID_I_14546 itcm_i_18061 18062 Polyporusterone B SMIT17275 TCMID_I_17652 itcm_i_18062 18063 Coryneine SMIT00499 TCMID_I_25110 MOL002413 itcm_i_18063 18064 Bayin SMIT18404 TCMID_I_23642 itcm_i_18064 18068 Kadsurin SMIT00404 TCMID_I_12009 MOL000504 itcm_i_18068 18069 Glucobrassicin SMIT00005 TCMID_I_8588 MOL000014|MOL001750 itcm_i_18069 18070 Pterocarpin SMIT17360 TCMID_I_18089 itcm_i_18070 18077 Pegaline SMIT17117 TCMID_I_16755 itcm_i_18077 18078 Isobaimuxinol SMIT15984 TCMID_I_11242 itcm_i_18078 18079 Triricinolein SMIT18089 TCMID_I_22012 itcm_i_18079 18080 Orotic Acid SMIT18853 TCMID_I_25400 itcm_i_18080 18088 Dihydroagarofuran SMIT00700 TCMID_I_5538 MOL007591|MOL010507 itcm_i_18088 18094 Kaempferol-3-Rhamnoside SMIT16153 TCMID_I_12078 itcm_i_18094 18095 6-Methoxygossypol SMIT16504 TCMID_I_13937 itcm_i_18095 18097 5Alpha-Stigmastan-3,6-Dione SMIT01076 TCMID_I_25252 MOL008391 itcm_i_18097 18098 3-Methyl-2-Buten-1-Ol SMIT18420 TCMID_I_23716 itcm_i_18098 18099 7-Hydroxy-4-Methoxy-5-Methylcoumarin SMIT15877 TCMID_I_10418 itcm_i_18099 18101 Amaranthin SMIT00110 TCMID_I_1013 MOL001513|MOL006080 itcm_i_18101 18102 Gentiatibetine SMIT00417 TCMID_I_8298 MOL000649 itcm_i_18102 18103 Suffruticoside A SMIT17818 TCMID_I_20435 itcm_i_18103 18105 D-Catechin SMIT01793 TCMID_I_23537 itcm_i_18105 18107 Gastrodamine SMIT15512 TCMID_I_8235 itcm_i_18107 18109 Acetoin SMIT01247 TCMID_I_111 itcm_i_18109 18112 Ethyl Caprylate SMIT18582 TCMID_I_24306 itcm_i_18112 18113 Betanidin SMIT18318 TCMID_I_23207 itcm_i_18113 18116 Isovalerylshikonin SMIT16098 TCMID_I_11762 itcm_i_18116 18118 Yomogin SMIT18268 TCMID_I_22907 itcm_i_18118 18119 Cleomiscosin A SMIT14713 TCMID_I_3829 itcm_i_18119 18120 Lirinidine SMIT16320 TCMID_I_12909 itcm_i_18120 18121 Commisterone SMIT14739 TCMID_I_3944 itcm_i_18121 18127 Sinapine SMIT00307 TCMID_I_19901 MOL010680 itcm_i_18127 18129 Alpha-Cyperone SMIT02122 TCMID_I_24409 itcm_i_18129 18130 Rhazine SMIT17452 TCMID_I_18738 itcm_i_18130 18131 Pseudobaptigenin SMIT17354 TCMID_I_18006 itcm_i_18131 18133 Sophorose SMIT17762 TCMID_I_20085 itcm_i_18133 18134 Sesguoiaflavone SMIT17686 TCMID_I_19770 itcm_i_18134 18136 4-Methylsulfinyl Butyl Isothiocyanate SMIT16711 TCMID_I_14720 itcm_i_18136 18139 Asparamide SMIT01827 TCMID_I_23609 itcm_i_18139 18140 Panaxacol SMIT17095 TCMID_I_16581 itcm_i_18140 18142 (-)-Epicatechin SMIT00352 TCMID_I_23048 MOL006505 itcm_i_18142 18143 Phellandral SMIT17158 TCMID_I_17040 itcm_i_18143 18146 Humulone SMIT15790 TCMID_I_9677 itcm_i_18146 18152 Terpinene-4-Ol SMIT02583 TCMID_I_20976 itcm_i_18152 18153 Isoimperatorin SMIT00133 TCMID_I_11459 MOL001942|MOL011972 itcm_i_18153 18154 N-Hexanol SMIT02210 TCMID_I_24614 itcm_i_18154 18155 N-Tetracosane SMIT02424 TCMID_I_25119 itcm_i_18155 18158 26-Hydroxy-Dammara-20,24-Dien-3-One SMIT00970 TCMID_I_9956 MOL003850 itcm_i_18158 18159 Rhynchophylline N-Oxide SMIT19466 TCMID_I_31917 itcm_i_18159 18160 2-Caraneol SMIT14574 TCMID_I_3150 itcm_i_18160 18161 5-Carboxy-7-Hydroxy-2-Methyl-Benzopyran-Gamma-One SMIT00899 TCMID_I_30740 MOL002240 itcm_i_18161 18163 Lycopene SMIT16376 TCMID_I_13205 itcm_i_18163 18164 Arjungenin SMIT14380 TCMID_I_1732 itcm_i_18164 18165 Terpinyl Acetate SMIT17876 TCMID_I_20983 itcm_i_18165 18166 Widdrol SMIT18208 TCMID_I_22643 itcm_i_18166 18172 Isococculidine SMIT16014 TCMID_I_11334 itcm_i_18172 18174 1,2-Benzenedicarboxylic Acid SMIT18711 TCMID_I_24860 itcm_i_18174 18184 Borneol Acetate SMIT18351 TCMID_I_23382 itcm_i_18184 18187 Catalpalactone SMIT14603 TCMID_I_3305 itcm_i_18187 18189 Nona-2,4-Dienal SMIT01953 TCMID_I_23945 itcm_i_18189 18190 2,6-Bis(1,1-Dimethylethyl)-4-Methyl Phenol SMIT14487 TCMID_I_2446 itcm_i_18190 18191 Nopinone SMIT16895 TCMID_I_15697 itcm_i_18191 18192 3,5-Dimethyl-4-Methoxybenzoic Acid SMIT18981 TCMID_I_25838 itcm_i_18192 18193 Laurolitsine SMIT16257 TCMID_I_12568 itcm_i_18193 18194 Solasonine SMIT00662 TCMID_I_20053 MOL006853|MOL008737 itcm_i_18194 18200 2-Deoxy-D-Ribono-1,4-Lactone SMIT15005 TCMID_I_5208 itcm_i_18200 18201 L-Galactoheptulose SMIT15432 TCMID_I_8049 itcm_i_18201 18202 Lignan SMIT00163 TCMID_I_25122 MOL002695 itcm_i_18202 18203 Skullcapflavone I SMIT17734 TCMID_I_19988 itcm_i_18203 18204 Salicin SMIT00320 TCMID_I_19169 MOL012219 itcm_i_18204 18205 Villoside SMIT18166 TCMID_I_22463 itcm_i_18205 18207 Methylacetate SMIT16526 TCMID_I_14104 itcm_i_18207 18208 Canadine SMIT14559 TCMID_I_3057 itcm_i_18208 18209 Osladin SMIT17017 TCMID_I_16240 itcm_i_18209 18212 Dimethyl Sulfide SMIT15176 TCMID_I_6406 itcm_i_18212 18213 Violaxanthin SMIT18181 TCMID_I_22504 itcm_i_18213 18215 2,6-Nonamethylene Pyridine SMIT01084 TCMID_I_15673 MOL002476 itcm_i_18215 18216 Aloe-Emodin SMIT00048 TCMID_I_23304 MOL000471 itcm_i_18216 18217 Ponalactone A SMIT17289 TCMID_I_17685 itcm_i_18217 18219 4-Hydroxy-3,5-Dimethoxyacetophenone SMIT02288 TCMID_I_24781 itcm_i_18219 18220 Hapepunine SMIT15703 TCMID_I_9219 itcm_i_18220 18221 Guaiacol SMIT15682 TCMID_I_9020 itcm_i_18221 18223 Arnidiol SMIT00241 TCMID_I_1749 MOL006092|MOL010039|MOL011812 itcm_i_18223 18225 2,4,4'-Trihydroxychalcone SMIT18005 TCMID_I_21678 itcm_i_18225 18226 Benzothiazole SMIT01292 TCMID_I_2228 itcm_i_18226 18227 Galanal A SMIT15436 TCMID_I_8078 itcm_i_18227 18229 L-Valine-L-Valine Anhydride SMIT18152 TCMID_I_22309 itcm_i_18229 18230 Cuminylalcohol SMIT02558 TCMID_I_24396 itcm_i_18230 18234 Beta-Acoradiene SMIT19028 TCMID_I_26085 itcm_i_18234 18235 Dihydromorin SMIT01381 TCMID_I_5678 itcm_i_18235 18237 Octacosanedioic Acid SMIT01223 TCMID_I_31737 MOL003368 itcm_i_18237 18240 Gamma-Heptalactone SMIT19224 TCMID_I_31079 itcm_i_18240 18241 Edulinine SMIT15225 TCMID_I_6707 itcm_i_18241 18243 Cordycepin SMIT01351 TCMID_I_4048 itcm_i_18243 18246 2-Hydroxy-3-Methoxystrychnine SMIT15884 TCMID_I_10456 itcm_i_18246 18248 Methyl Furoate SMIT18331 TCMID_I_23318 itcm_i_18248 18250 Thaliglucinone SMIT17928 TCMID_I_21241 itcm_i_18250 18252 Dehydrotremetone SMIT14961 TCMID_I_4975 itcm_i_18252 18253 Manassantin A SMIT16424 TCMID_I_13467 itcm_i_18253 18254 Bulbocapnine SMIT14518 TCMID_I_2734 itcm_i_18254 18255 1-Hexene SMIT15754 TCMID_I_9519 itcm_i_18255 18256 Morusin SMIT00422 TCMID_I_14987 MOL000739 itcm_i_18256 18259 Panaxynol SMIT00479 TCMID_I_16586 MOL001949 itcm_i_18259 18260 Corylidin SMIT14763 TCMID_I_4107 itcm_i_18260 18261 Cumaldehyde SMIT01358 TCMID_I_4353 itcm_i_18261 18262 3,4,5-Trimethoxytoluene SMIT01143 TCMID_I_32140 MOL002689 itcm_i_18262 18263 Pentadecane SMIT18523 TCMID_I_24095 itcm_i_18263 18264 Sophoraflavoside Iii SMIT17757 TCMID_I_20075 itcm_i_18264 18267 Daucic Acid SMIT19013 TCMID_I_26045 itcm_i_18267 18268 Novacine SMIT01541 TCMID_I_15838 itcm_i_18268 18269 Geranial SMIT18484 TCMID_I_23974 itcm_i_18269 18270 Dehydrologanin SMIT14954 TCMID_I_4942 itcm_i_18270 18271 Patrinene SMIT01554 TCMID_I_16707 itcm_i_18271 18273 4',6''-Diacetyl Puerarin SMIT15013 TCMID_I_5344 itcm_i_18273 18275 Collettiside Iii SMIT14730 TCMID_I_3925 itcm_i_18275 18276 P-Hydroxybenzaldehyde SMIT15810 TCMID_I_9814 itcm_i_18276 18280 Chitin SMIT01676 TCMID_I_23162 itcm_i_18280 18281 6'-P-Coumaroylspinosin SMIT01138 TCMID_I_4187 MOL001547 itcm_i_18281 18283 Rosin SMIT18749 TCMID_I_25002 itcm_i_18283 18288 Foliosidine SMIT15405 TCMID_I_7853 itcm_i_18288 18289 Lotusine SMIT00636 TCMID_I_13004 MOL006399|MOL009170 itcm_i_18289 18290 Yuanhuatin SMIT00370 TCMID_I_22917 MOL005583 itcm_i_18290 18291 Radicamine A SMIT17417 TCMID_I_18509 itcm_i_18291 18292 Protostemonine SMIT00295 TCMID_I_17978 MOL009410 itcm_i_18292 18296 Alpha-Bergamotene SMIT02370 TCMID_I_24982 itcm_i_18296 18299 Saikosaponin SMIT18607 TCMID_I_24415 itcm_i_18299 18300 3-Methyl-1,2-Dithia-3-Cyclopentene SMIT16594 TCMID_I_14320 itcm_i_18300 18304 Tubuloside A SMIT18104 TCMID_I_22077 itcm_i_18304 18309 Nomilin SMIT00512 TCMID_I_15646 MOL002661 itcm_i_18309 18312 Hexadecanol SMIT18385 TCMID_I_23539 itcm_i_18312 18315 3-Methoxyphenol SMIT01858 TCMID_I_23693 itcm_i_18315 18316 1-Allyl-2,4,5-Trimethoxy-Benzene SMIT14252 TCMID_I_957 itcm_i_18316 18324 Physostigmine SMIT19436 TCMID_I_31803 itcm_i_18324 18325 Narcissine SMIT02377 TCMID_I_24999 itcm_i_18325 18326 5,2',6'-Trihydroxy-7,8-Dimethoxyflavone SMIT00942 TCMID_I_21692 MOL002917 itcm_i_18326 18328 Asarylaldehyde SMIT14391 TCMID_I_1840 itcm_i_18328 18329 Lycopodine SMIT01495 TCMID_I_13216 itcm_i_18329 18330 Thujone SMIT02089 TCMID_I_24321 itcm_i_18330 18331 Multiflorine SMIT16784 TCMID_I_15062 itcm_i_18331 18334 Retrorsine SMIT17439 TCMID_I_18652 itcm_i_18334 18335 N-Decanal SMIT02429 TCMID_I_25134 itcm_i_18335 18337 Homoaromoline SMIT00670 TCMID_I_9596 MOL006970 itcm_i_18337 18338 Octanoic Acid SMIT01664 TCMID_I_23059 itcm_i_18338 18339 Sulfur Dioxide SMIT17831 TCMID_I_20463 itcm_i_18339 18341 6,6'-Dimethoxygossypol SMIT01171 TCMID_I_6231 MOL008392 itcm_i_18341 18343 Tyramine SMIT00462 TCMID_I_22142 MOL001477 itcm_i_18343 18344 Orcinol SMIT17004 TCMID_I_16159 itcm_i_18344 18346 Sennidine A SMIT02667 TCMID_I_19731 itcm_i_18346 18348 Isopsoralidin SMIT16072 TCMID_I_11629 itcm_i_18348 18350 Gancaonin P-3'-Methylether SMIT15457 TCMID_I_8141 itcm_i_18350 18355 2-Nonacosanone SMIT16879 TCMID_I_15660 itcm_i_18355 18356 Isocorynoline SMIT00735 TCMID_I_11343 MOL008640 itcm_i_18356 18357 Isoguvacine SMIT00237 TCMID_I_23242 MOL005838 itcm_i_18357 18358 6-Methyl-2-Heptanone SMIT18415 TCMID_I_23701 itcm_i_18358 18361 Eucalyptin SMIT15345 TCMID_I_7479 itcm_i_18361 18364 Benzyl Cinnamate SMIT14452 TCMID_I_2282 itcm_i_18364 18369 1-Phenyl-1,2-Propanedione SMIT18675 TCMID_I_24685 itcm_i_18369 18370 Methylvanillin SMIT16746 TCMID_I_14797 itcm_i_18370 18371 Ganoderic Acid Mc SMIT01005 TCMID_I_31002 MOL011204 itcm_i_18371 18373 5,2',5'-Trihydroxy-6,7,8-Trimethoxyflavone SMIT00928 TCMID_I_21839 MOL013253 itcm_i_18373 18375 Sirenin SMIT17726 TCMID_I_19960 itcm_i_18375 18376 N-Tricosane SMIT17975 TCMID_I_21578 itcm_i_18376 18377 Piperitenone Oxide SMIT02077 TCMID_I_24295 itcm_i_18377 18378 2-Methylbut-3-En-2-Ol SMIT16540 TCMID_I_14169 itcm_i_18378 18380 Chlorohydrin SMIT18296 TCMID_I_23026 itcm_i_18380 18382 Ganodine SMIT15498 TCMID_I_8192 itcm_i_18382 18383 Apicidin SMIT14327 TCMID_I_1475 itcm_i_18383 18385 Isoastilbin SMIT00855 TCMID_I_31328 MOL013128 itcm_i_18385 18389 Humulane SMIT15788 TCMID_I_9666 itcm_i_18389 18390 Artemisic Acid SMIT02248 TCMID_I_24693 itcm_i_18390 18392 6-Undecanol SMIT02256 TCMID_I_24710 itcm_i_18392 18396 3-Nonen-2-One SMIT02023 TCMID_I_24140 itcm_i_18396 18398 Vincoline SMIT18171 TCMID_I_22477 itcm_i_18398 18399 Oxypeucedanin SMIT00618 TCMID_I_24185 MOL005791 itcm_i_18399 18400 Wrightiadione SMIT18230 TCMID_I_22717 itcm_i_18400 18401 [Z,E]-4,8,12-Trimethyl-3,7,11-Tridecatrienoate SMIT19527 TCMID_I_32148 itcm_i_18401 18407 O9-Angeloylretronecine SMIT14306 TCMID_I_1234 itcm_i_18407 18409 1-Hydroxytaxinine A SMIT15918 TCMID_I_10738 itcm_i_18409 18412 Physalin A SMIT00686 TCMID_I_17225 MOL007235 itcm_i_18412 18415 Saikosaponin B3 SMIT01046 TCMID_I_30451 MOL004697 itcm_i_18415 18417 O-Xylene SMIT00440 TCMID_I_23233 MOL001097 itcm_i_18417 18421 6'-O-Acethylharpagoside SMIT18904 TCMID_I_25579 itcm_i_18421 18422 Triptodihydroxy Acid Methyl Ester SMIT00994 TCMID_I_21981 MOL003230 itcm_i_18422 18426 Zederone SMIT00559 TCMID_I_22961 MOL004304 itcm_i_18426 18427 E-1,7,11-Triene-4,5,9-Trithiadodeca-9,9-Dioxide SMIT17998 TCMID_I_21610 itcm_i_18427 18429 Crinamine SMIT14797 TCMID_I_4236 itcm_i_18429 18430 Isotetrandrine SMIT01469 TCMID_I_11733 itcm_i_18430 18431 (+)-Erythro-Guaiacylglycerol SMIT18965 TCMID_I_25768 itcm_i_18431 18433 Aristolene SMIT00496 TCMID_I_25470 MOL002348|MOL003545|MOL012168 itcm_i_18433 18436 D-Borneol SMIT14494 TCMID_I_2553 itcm_i_18436 18438 Isoamericanin A SMIT15974 TCMID_I_11206 itcm_i_18438 18440 3,4,3',5'-Tetrahydroxystilbene-3-Glucoside SMIT00929 TCMID_I_21142 MOL013283 itcm_i_18440 18442 Phenylacetonitrile SMIT18724 TCMID_I_24901 itcm_i_18442 18443 Hexahydrocurcumin SMIT00505 TCMID_I_9497 MOL002468 itcm_i_18443 18444 Aescin SMIT00310 TCMID_I_660 MOL010899 itcm_i_18444 18446 Rhaponticin SMIT17448 TCMID_I_18729 itcm_i_18446 18447 3-Feruloylquinic Acid SMIT01160 TCMID_I_30959 MOL001319 itcm_i_18447 18448 Digiferrugineol SMIT15057 TCMID_I_5521 itcm_i_18448 18450 3,4-Teracrylshikonin SMIT17862 TCMID_I_20952 itcm_i_18450 18451 Ah20 SMIT14198 TCMID_I_771 itcm_i_18451 18453 Gamma-Sitosterol SMIT19056 TCMID_I_29509 itcm_i_18453 18454 3'-O-Methyl Sappanol SMIT16707 TCMID_I_14712 itcm_i_18454 18455 Methyl Tetradecanoate SMIT01842 TCMID_I_23647 itcm_i_18455 18456 Jinkohol SMIT19060 TCMID_I_30102 itcm_i_18456 18457 Glycerol Sinapate SMIT15644 TCMID_I_8810 itcm_i_18457 18459 Umbelliprenin SMIT18121 TCMID_I_22180 itcm_i_18459 18460 Triptocalline A SMIT18061 TCMID_I_21980 itcm_i_18460 18461 Capillarisin SMIT00276 TCMID_I_3118 MOL008043 itcm_i_18461 18464 Sesamol SMIT00470 TCMID_I_19764 MOL001595 itcm_i_18464 18465 (+)-O-Methylthalicberine SMIT16721 TCMID_I_14748 itcm_i_18465 18466 Methyl Octadecanoate SMIT16686 TCMID_I_14621 itcm_i_18466 18468 Trans-Communol SMIT14741 TCMID_I_3946 itcm_i_18468 18475 Methyl Dihydrojasmonate SMIT16587 TCMID_I_14289 itcm_i_18475 18476 Benzene SMIT02418 TCMID_I_25107 itcm_i_18476 18478 1-Octanol SMIT18361 TCMID_I_23425 itcm_i_18478 18479 9-Geranyl-Terpineol SMIT15524 TCMID_I_8328 itcm_i_18479 18480 Nobilin SMIT16870 TCMID_I_15628 itcm_i_18480 18481 L-Leucine SMIT01911 TCMID_I_23847 itcm_i_18481 18483 Astramembrannin I SMIT14413 TCMID_I_1945 itcm_i_18483 18484 Hexadecane SMIT00080 TCMID_I_9484 MOL000865 itcm_i_18484 18485 Deltonin SMIT14976 TCMID_I_5039 itcm_i_18485 18486 Tricyclene SMIT00087 TCMID_I_21582 MOL000913|MOL012110 itcm_i_18486 18487 Citropten SMIT01342 TCMID_I_3770 itcm_i_18487 18488 2-Vinyl-4H-1,3-Dithiin SMIT19541 TCMID_I_32204 itcm_i_18488 18489 10-Hydroxyacetylbaccatin Vi SMIT15801 TCMID_I_9762 itcm_i_18489 18491 Phenylbutanone-Glucoside SMIT17172 TCMID_I_17085 itcm_i_18491 18495 Rhodotoxin SMIT02193 TCMID_I_24581 itcm_i_18495 18496 Curculigine C SMIT19045 TCMID_I_27537 itcm_i_18496 18497 Aloinoside A SMIT01897 TCMID_I_23802 itcm_i_18497 18498 Paeonoside SMIT00128 TCMID_I_16523 MOL001915|MOL007367 itcm_i_18498 18499 Subaphylline SMIT17815 TCMID_I_20418 itcm_i_18499 18500 Beta-Myrcene SMIT02005 TCMID_I_24098 itcm_i_18500 18501 Linalool Oxide SMIT01834 TCMID_I_23624 itcm_i_18501 18503 O-Methoxycapillen SMIT02386 TCMID_I_25029 itcm_i_18503 18504 Gossypetin SMIT00546 TCMID_I_8958 MOL004020 itcm_i_18504 18506 Lappalone SMIT16243 TCMID_I_12507 itcm_i_18506 18509 Erybidine SMIT01823 TCMID_I_23601 itcm_i_18509 18510 Bijaponicaxanthone SMIT14472 TCMID_I_2371 itcm_i_18510 18511 Methylazoxymethanol SMIT16538 TCMID_I_14144 itcm_i_18511 18513 Lycoclavanin SMIT01494 TCMID_I_13178 itcm_i_18513 18515 22-Dihydrostigmast-4-En-3,6-Dione SMIT15092 TCMID_I_5719 itcm_i_18515 18516 Cynaropicrin SMIT00797 TCMID_I_4564 MOL010828 itcm_i_18516 18520 Catechol SMIT00011 TCMID_I_3318 MOL000089 itcm_i_18520 18521 D-Mannuronic Acid SMIT19327 TCMID_I_31495 itcm_i_18521 18522 Abruquinone A SMIT14103 TCMID_I_23 itcm_i_18522 18523 Aucubigenin SMIT00655 TCMID_I_2003 MOL006670 itcm_i_18523 18524 Benzenemethanol SMIT02559 TCMID_I_24456 itcm_i_18524 18525 5,7,4'-Trihydroxy-8-Methoxyflavone SMIT00986 TCMID_I_32126 MOL002933 itcm_i_18525 18527 1-Methyl-4-Isoallyl-Cyclohexane SMIT01023 TCMID_I_14520 MOL008863 itcm_i_18527 18528 Germacra-1(10),4,11(13)-Trien-12-Ol SMIT15529 TCMID_I_8340 itcm_i_18528 18529 Lauric Acid,Ethyl Ester SMIT02461 TCMID_I_24642 itcm_i_18529 18531 Engeletin SMIT00563 TCMID_I_29996 MOL004572 itcm_i_18531 18532 Agrimonolide-6-O-Beta-D-Glucopyranoside SMIT19065 TCMID_I_30117 itcm_i_18532 18533 Mustard Oil SMIT00194 TCMID_I_23209 MOL003929 itcm_i_18533 18537 3-Carene SMIT01695 TCMID_I_23284 itcm_i_18537 18538 Hexahydrofarnesyl Acetone SMIT15748 TCMID_I_9499 itcm_i_18538 18540 Futoquinol SMIT00030 TCMID_I_8039 MOL000336 itcm_i_18540 18541 Quercitrin-2''-Gallate SMIT17405 TCMID_I_18397 itcm_i_18541 18546 Rosamultin SMIT17494 TCMID_I_18901 itcm_i_18546 18547 Alpha-Patchoulene SMIT18844 TCMID_I_25369 itcm_i_18547 18549 Methyl Chlorogenate SMIT00522 TCMID_I_14217 MOL003048 itcm_i_18549 18553 Heterodendrin SMIT15741 TCMID_I_9466 itcm_i_18553 18554 Dihydroanhydropodorhizol SMIT01131 TCMID_I_5542 MOL013199 itcm_i_18554 18555 Allocryptopine SMIT14239 TCMID_I_930 itcm_i_18555 18558 Puerarol SMIT17370 TCMID_I_18170 itcm_i_18558 18562 Menisperine SMIT00077 TCMID_I_13709 MOL000794|MOL006402 itcm_i_18562 18563 Pelargonidin SMIT00436 TCMID_I_16765 MOL001004 itcm_i_18563 18565 Javoricin SMIT16119 TCMID_I_11861 itcm_i_18565 18567 5-Hydroxy-7,8-Dimethoxy Flavanone SMIT01193 TCMID_I_10025 MOL008205 itcm_i_18567 18568 Mineoside SMIT19385 TCMID_I_31698 itcm_i_18568 18577 Dimethyl Camphorate SMIT15161 TCMID_I_6329 itcm_i_18577 18579 2-Methyl-5-Isopropylphenol SMIT18670 TCMID_I_24653 itcm_i_18579 18580 Visamminol SMIT00841 TCMID_I_22514 MOL012078 itcm_i_18580 18584 N-Heptanal SMIT00455 TCMID_I_23641 MOL001389 itcm_i_18584 18585 Xanthoplanine SMIT00640 TCMID_I_22755 MOL006424|MOL008833 itcm_i_18585 18586 14-Deoxy-11,12-Didehydroandrographolide SMIT00940 TCMID_I_5166 MOL002384 itcm_i_18586 18587 Cyclomulberrochromene SMIT01180 TCMID_I_26062 MOL000743 itcm_i_18587 18588 Norcepharadione B SMIT16902 TCMID_I_15716 itcm_i_18588 18589 3,4,5-Trimethoxy-Benzaldehyde SMIT18618 TCMID_I_24449 itcm_i_18589 18592 Aesculin SMIT01253 TCMID_I_664 itcm_i_18592 18593 Silandrin SMIT00697 TCMID_I_19877 MOL007455 itcm_i_18593 18595 Cnidiadin SMIT00184 TCMID_I_3854 MOL003597 itcm_i_18595 18596 Lathyrol SMIT00597 TCMID_I_12538 MOL005230 itcm_i_18596 18597 2-O-Caffeoyl Arbutin SMIT14547 TCMID_I_2893 itcm_i_18597 18598 Cuchiloside SMIT14808 TCMID_I_4310 itcm_i_18598 18601 Epicatechin SMIT01398 TCMID_I_6853 itcm_i_18601 18603 Cycloastragenol SMIT01366 TCMID_I_4475 itcm_i_18603 18604 Asiaticoside SMIT00690 TCMID_I_1854 MOL007328 itcm_i_18604 18609 M-Cresol SMIT14795 TCMID_I_4231 itcm_i_18609 18610 Alpha-Cedrene SMIT18395 TCMID_I_23591 itcm_i_18610 18611 6-Methyl-Tritriacontane SMIT01154 TCMID_I_14786 MOL012103 itcm_i_18611 18614 Eugenol Methyl Ether SMIT15353 TCMID_I_7522 itcm_i_18614 18615 Manassantin B SMIT16425 TCMID_I_13468 itcm_i_18615 18617 Dehydrobaimuxinol SMIT14941 TCMID_I_4880 itcm_i_18617 18618 Dihydroisoalantolactone SMIT15076 TCMID_I_5647 itcm_i_18618 18619 Styrene SMIT00070 TCMID_I_20414 MOL000704 itcm_i_18619 18620 Ohioensin A SMIT16976 TCMID_I_16009 itcm_i_18620 18626 Agrimonolide SMIT01256 TCMID_I_760 itcm_i_18626 18630 Pyridine SMIT01929 TCMID_I_23886 itcm_i_18630 18631 2,4,6-Trimethylbenzaldehyde SMIT18039 TCMID_I_21925 itcm_i_18631 18634 14-Methylhexadecaoic Acid Methyl Ester SMIT00947 TCMID_I_31635 MOL011960 itcm_i_18634 18635 7-Isorhyncophylline SMIT19288 TCMID_I_31377 itcm_i_18635 18636 Z-Ligustilide SMIT18305 TCMID_I_23096 itcm_i_18636 18637 4-Ethenyl-2,2,4-Trimethyl-3-(1-Methylethenyl)-Cyclo-Hexane-Methanol SMIT00912 TCMID_I_7392 MOL008953 itcm_i_18637 18641 8-Gingediol SMIT19204 TCMID_I_31027 itcm_i_18641 18643 Kobusone SMIT00550 TCMID_I_12238 MOL004061 itcm_i_18643 18645 Deoxyoleanolic Acid SMIT00823 TCMID_I_23661 MOL011859 itcm_i_18645 18646 Pyrene SMIT00232 TCMID_I_23221 MOL005805 itcm_i_18646 18647 Puerarin-Xyloside SMIT19451 TCMID_I_31861 itcm_i_18647 18651 Paeonioflorin SMIT00361 TCMID_I_16514 MOL007002 itcm_i_18651 18652 Pyrrole-2-Aldehyde SMIT17389 TCMID_I_18260 itcm_i_18652 18653 N-Heptacosane SMIT01442 TCMID_I_9367 itcm_i_18653 18654 Mukurozioside Iia SMIT16772 TCMID_I_15023 itcm_i_18654 18656 Valeric Acid SMIT01920 TCMID_I_23862 itcm_i_18656 18661 Canavalia Gibberellin Ii SMIT14562 TCMID_I_3062 itcm_i_18661 18663 Abrusin SMIT00710 TCMID_I_28 MOL007674 itcm_i_18663 18664 Licoagrochalcone B SMIT16278 TCMID_I_12746 itcm_i_18664 18665 Yuehchukene SMIT18271 TCMID_I_22921 itcm_i_18665 18667 4-Nonene SMIT02323 TCMID_I_24865 itcm_i_18667 18670 Hupehemonoside SMIT15791 TCMID_I_9678 itcm_i_18670 18672 Andrograpanin SMIT14277 TCMID_I_1149 itcm_i_18672 18673 Heneicosanic Acid SMIT19220 TCMID_I_31073 itcm_i_18673 18676 Higenamine SMIT01691 TCMID_I_23264 itcm_i_18676 18677 Dibutyl Oxalate SMIT15024 TCMID_I_5402 itcm_i_18677 18679 Isatin SMIT15968 TCMID_I_11187 itcm_i_18679 18682 Verbenalin SMIT01656 TCMID_I_22381 itcm_i_18682 18687 Jurubine SMIT16135 TCMID_I_11968 itcm_i_18687 18688 Magnesium Lactate SMIT16407 TCMID_I_13361 itcm_i_18688 18691 Deoxypeganine SMIT15003 TCMID_I_5200 itcm_i_18691 18696 Octanoate SMIT18300 TCMID_I_23047 itcm_i_18696 18697 Sarsasapogeni SMIT00356 TCMID_I_19375 MOL008522 itcm_i_18697 18698 (+)-Iridodial SMIT15963 TCMID_I_11140 itcm_i_18698 18699 Carotol SMIT00490 TCMID_I_3216 MOL002191|MOL008692 itcm_i_18699 18702 Toluene SMIT00137 TCMID_I_23154 MOL002031 itcm_i_18702 18705 Debneyol SMIT14912 TCMID_I_4815 itcm_i_18705 18706 Licoricesaponine G2 SMIT19302 TCMID_I_31436 itcm_i_18706 18707 Alpha-Bisabolene SMIT19051 TCMID_I_28393 itcm_i_18707 18710 Tetradecane SMIT00426 TCMID_I_21024 MOL000886 itcm_i_18710 18711 Osthenol SMIT17020 TCMID_I_16246 itcm_i_18711 18712 5,6,4'-Trihydroxy-7,3'-Dimethoxyflavone SMIT18008 TCMID_I_21693 itcm_i_18712 18714 5Alpha,6Beta,7Beta-Trihydroxy-8Alpha-Methoxy-2-(2-Phenylethyl) Chromone SMIT19518 TCMID_I_32128 itcm_i_18714 18715 Phenethyl Caffeate SMIT19419 TCMID_I_31779 itcm_i_18715 18716 Methyl Octadecadienoate SMIT01708 TCMID_I_23336 itcm_i_18716 18717 Sauristolactam SMIT17610 TCMID_I_19402 itcm_i_18717 18719 Anpubesol SMIT14319 TCMID_I_1349 itcm_i_18719 18720 3'-O-Angeloylhamaudol SMIT01203 TCMID_I_30606 MOL011736 itcm_i_18720 18721 Vitexilactone SMIT18198 TCMID_I_22564 itcm_i_18721 18723 Triptonoterpenol SMIT18078 TCMID_I_22001 itcm_i_18723 18724 Isocorydine SMIT16015 TCMID_I_11341 itcm_i_18724 18728 3-Methoxy-7-Hydroxycadalenal SMIT16508 TCMID_I_13944 itcm_i_18728 18731 Pseudoginsenoside F11 SMIT17357 TCMID_I_18011 itcm_i_18731 18732 Brevifolin SMIT00223 TCMID_I_2602 MOL005072 itcm_i_18732 18733 Citral SMIT00018 TCMID_I_3760 MOL000124 itcm_i_18733 18734 24-Hydroxyglycyrrhetic Acid SMIT01072 TCMID_I_31197 MOL004963 itcm_i_18734 18735 Alloocimene SMIT14242 TCMID_I_939 itcm_i_18735 18736 Tetrahydrocyperaguinone SMIT17896 TCMID_I_21047 itcm_i_18736 18739 Laxogenin SMIT00704 TCMID_I_12586 MOL007634 itcm_i_18739 18740 Sandaracopimarinol SMIT17555 TCMID_I_19222 itcm_i_18740 18742 Neotanshinone C SMIT18857 TCMID_I_25417 itcm_i_18742 18745 Gycomoside I SMIT15697 TCMID_I_9093 itcm_i_18745 18746 Cearoin SMIT14607 TCMID_I_3346 itcm_i_18746 18748 Dihydrochelerythrine SMIT01215 TCMID_I_5557 MOL001461 itcm_i_18748 18750 Skimmin SMIT17733 TCMID_I_19987 itcm_i_18750 18752 Acetylalkannin SMIT14132 TCMID_I_309 itcm_i_18752 18753 Pachycarin A SMIT17070 TCMID_I_16478 itcm_i_18753 18755 (-)-Guaia-1(10),11-Dien-15,2-Olide SMIT18916 TCMID_I_25624 itcm_i_18755 18756 2-Isopropyl-5-Methylanisole SMIT16069 TCMID_I_11623 itcm_i_18756 18758 2-Methyl-1-Butanol SMIT02481 TCMID_I_14155 itcm_i_18758 18762 Baptifoline SMIT14437 TCMID_I_2145 itcm_i_18762 18764 Chrysazin SMIT14657 TCMID_I_3599 itcm_i_18764 18768 Guaiazulene SMIT01434 TCMID_I_9037 itcm_i_18768 18769 Renifolin SMIT00413 TCMID_I_18605 MOL000571 itcm_i_18769 18770 Menthyl Acetate SMIT02560 TCMID_I_24578 itcm_i_18770 18771 Cumulene SMIT14819 TCMID_I_4359 itcm_i_18771 18772 4-Methylcyclohexanone SMIT16575 TCMID_I_14265 itcm_i_18772 18774 Glucoside SMIT01944 TCMID_I_23922 itcm_i_18774 18776 L-Alanine SMIT14217 TCMID_I_832 itcm_i_18776 18777 Narcissin SMIT01523 TCMID_I_15257 itcm_i_18777 18780 Acaciin SMIT00303 TCMID_I_61 MOL010543 itcm_i_18780 18781 Ginsenoside-Rb1 SMIT18951 TCMID_I_25717 itcm_i_18781 18782 Tert-Butylbenzene SMIT18657 TCMID_I_24593 itcm_i_18782 18783 Laurotetanine SMIT16258 TCMID_I_12569 itcm_i_18783 18784 Wilfordine SMIT00529 TCMID_I_22661 MOL003275 itcm_i_18784 18785 3-Methyl-Butanal SMIT18652 TCMID_I_24558 itcm_i_18785 18786 12(Alpha-Methyl Butyryl)-14-Acetyl-2E,8Z,10E-Atractylentriol SMIT18892 TCMID_I_25523 itcm_i_18786 18790 3-O-Caffeoylquinic Acid SMIT18324 TCMID_I_23277 itcm_i_18790 18792 Cis-Hinokiresinol SMIT15760 TCMID_I_9545 itcm_i_18792 18793 Rutin SMIT00039 TCMID_I_19072 MOL000415 itcm_i_18793 18794 Dianoside B SMIT15017 TCMID_I_5358 itcm_i_18794 18795 Rutaecarpine SMIT00162 TCMID_I_19066 MOL002662 itcm_i_18795 18796 N-Trans-Feruloyltyramine SMIT15398 TCMID_I_7787 itcm_i_18796 18797 P-Hydroxybenzyl Acetone SMIT15815 TCMID_I_9830 itcm_i_18797 18800 Chamazulene SMIT01330 TCMID_I_3464 itcm_i_18800 18801 Bullatine C SMIT14520 TCMID_I_2739 itcm_i_18801 18803 Teresantalol SMIT17866 TCMID_I_20957 itcm_i_18803 18810 2-Nonanol SMIT16884 TCMID_I_15676 itcm_i_18810 18811 Tuberostemonine SMIT00291 TCMID_I_22069 MOL009364 itcm_i_18811 18812 Protopanaxadiol SMIT00848 TCMID_I_17967 MOL012676 itcm_i_18812 18814 Isopiperitenone SMIT16062 TCMID_I_11600 itcm_i_18814 18815 Isotanshinone Iib SMIT01000 TCMID_I_11727 MOL007110 itcm_i_18815 18816 N-Butylaldehyde SMIT14527 TCMID_I_2787 itcm_i_18816 18818 2,2'-Di-(2-Phenylethyl)-8,6'-Dihydroxy-5,5'-Bichromone (Ah11) SMIT18977 TCMID_I_25822 itcm_i_18818 18819 Quercetin-3-O-Malonyl-Beta-D-Glucoside SMIT19458 TCMID_I_31884 itcm_i_18819 18820 N-Pentacosane SMIT18377 TCMID_I_23492 itcm_i_18820 18821 Demethylfuropinnarin SMIT01244 TCMID_I_5079 MOL011969 itcm_i_18821 18822 Myrtenal SMIT00093 TCMID_I_15211 MOL001120 itcm_i_18822 18823 Phosphatdic Acid SMIT00345 TCMID_I_23290 MOL008246 itcm_i_18823 18824 Physalien SMIT17206 TCMID_I_17224 itcm_i_18824 18825 Loganoside SMIT02400 TCMID_I_25061 itcm_i_18825 18828 Macrocarpal A SMIT16396 TCMID_I_13308 itcm_i_18828 18829 Magnocurarine SMIT01499 TCMID_I_13366 itcm_i_18829 18830 Isoagarotetrol SMIT00782 TCMID_I_11196 MOL010510 itcm_i_18830 18833 Harmane SMIT01855 TCMID_I_23683 itcm_i_18833 18839 Procyanidin B5 SMIT17312 TCMID_I_17874 itcm_i_18839 18844 Methyl Mercaptan SMIT16670 TCMID_I_14573 itcm_i_18844 18845 4-Methyl-2-Methoxyphenol SMIT02026 TCMID_I_24149 itcm_i_18845 18846 N-Propanol SMIT17322 TCMID_I_17902 itcm_i_18846 18849 Asperilin SMIT14395 TCMID_I_1888 itcm_i_18849 18850 (-)-Nissolin SMIT19389 TCMID_I_31713 itcm_i_18850 18851 Kakuol SMIT16157 TCMID_I_12111 itcm_i_18851 18855 2-Pentanol SMIT18426 TCMID_I_23731 itcm_i_18855 18856 Ethoxychelerythrine SMIT00593 TCMID_I_7398 MOL005107 itcm_i_18856 18858 Anisaldehyde SMIT00169 TCMID_I_23098 MOL002836 itcm_i_18858 18862 Kokusaginine SMIT16190 TCMID_I_12250 itcm_i_18862 18863 Ethylpropionate SMIT15342 TCMID_I_7474 itcm_i_18863 18864 Methyl Phenyl Carbinol SMIT16697 TCMID_I_14663 itcm_i_18864 18865 8Alpha-Methoxyfuranodiene SMIT19342 TCMID_I_31541 itcm_i_18865 18869 Bruceantinoside A SMIT14503 TCMID_I_2662 itcm_i_18869 18870 Gentianose SMIT15520 TCMID_I_8297 itcm_i_18870 18871 Isoeugenol SMIT00393 TCMID_I_11418 MOL000206 itcm_i_18871 18873 Alpha-Boswellic Acid SMIT19112 TCMID_I_30678 itcm_i_18873 18874 Neogitogenin SMIT00207 TCMID_I_15389 MOL004520 itcm_i_18874 18875 Liriodendrin SMIT00400 TCMID_I_12910 MOL000364|MOL009056|MOL009756|MOL012322 itcm_i_18875 18879 Ethylbenzene SMIT02339 TCMID_I_24906 itcm_i_18879 18882 Ochrolifuanine A SMIT16959 TCMID_I_15914 itcm_i_18882 18883 Hexadecylic Acid SMIT18779 TCMID_I_25121 itcm_i_18883 18886 Alpha-Bisabolol SMIT02314 TCMID_I_24842 itcm_i_18886 18887 Isopropyl Cinnamate SMIT18490 TCMID_I_23990 itcm_i_18887 18888 Piceid SMIT17213 TCMID_I_17269 itcm_i_18888 18890 Neocurdione SMIT00201 TCMID_I_15371 MOL004287 itcm_i_18890 18891 7,3'-Dihydroxy-4'-Methoxy-8-Methylflavan SMIT15116 TCMID_I_5990 itcm_i_18891 18892 2,3-Dihydro-4-Hydroxy-2-Oxo-Indole-3-Acetonitrile SMIT01134 TCMID_I_5636 MOL001791 itcm_i_18892 18893 Atractylone SMIT02682 TCMID_I_30179 itcm_i_18893 18896 5,8,2'-Trihydroxy-6,7-Dimethoxyflavone SMIT18010 TCMID_I_21696 itcm_i_18896 18898 Xanthohumol SMIT00652 TCMID_I_22745 MOL006653 itcm_i_18898 18899 Saucernetin SMIT17606 TCMID_I_19389 itcm_i_18899 18901 3-Butylidene Phthalide SMIT18480 TCMID_I_23962 itcm_i_18901 18902 Cerberin SMIT14621 TCMID_I_3416 itcm_i_18902 18903 Glycyrrhizin SMIT00219 TCMID_I_23172 MOL004932 itcm_i_18903 18904 10-(Beta-Hydroxybutyryl)-10-Deacetylbaccatin I SMIT19245 TCMID_I_31162 itcm_i_18904 18905 Np02140176-40 SMIT16952 TCMID_I_15843 itcm_i_18905 18906 (Z,Z)-1,3,11-Tridecatriene-5,7,9-Triyne SMIT17993 TCMID_I_21604 itcm_i_18906 18907 Docosane SMIT01385 TCMID_I_6533 itcm_i_18907 18909 1-Methyl-2-[(Z)-10-Pentadecenyl]-4-(1H)-Quinolone SMIT18876 TCMID_I_25486 itcm_i_18909 18911 Alpha-Terpinolene SMIT18611 TCMID_I_24431 itcm_i_18911 18912 6-Methyl-5-Hepten-2-Ol SMIT02017 TCMID_I_24124 itcm_i_18912 18913 Cryptone SMIT01354 TCMID_I_4287 itcm_i_18913 18915 2,2,2-Triethoxyethanol SMIT01141 TCMID_I_21612 MOL002326 itcm_i_18915 18916 Heloniogenin SMIT15712 TCMID_I_9333 itcm_i_18916 18918 Agrimol G SMIT14190 TCMID_I_756 itcm_i_18918 18919 Agrimophol SMIT14194 TCMID_I_762 itcm_i_18919 18920 N-Octadecane SMIT01545 TCMID_I_15938 itcm_i_18920 18921 (+)-Karanone SMIT16182 TCMID_I_12160 itcm_i_18921 18926 Daurichromene D SMIT14907 TCMID_I_4683 itcm_i_18926 18927 N-Nonadecane SMIT01536 TCMID_I_15662 itcm_i_18927 18928 Clerodendroside A SMIT14717 TCMID_I_3839 itcm_i_18928 18929 Isotalatizidine SMIT00501 TCMID_I_11725 MOL002422 itcm_i_18929 18933 Ethanol SMIT01760 TCMID_I_23458 itcm_i_18933 18934 Elaidic Acid SMIT19183 TCMID_I_30941 itcm_i_18934 18937 Hydroxyacetophenone SMIT02175 TCMID_I_24538 itcm_i_18937 18938 Divinyl Sulfide SMIT15199 TCMID_I_6530 itcm_i_18938 18943 Kansuinin D SMIT16168 TCMID_I_12136 itcm_i_18943 18944 L-Alpha-Alanine SMIT02028 TCMID_I_24154 itcm_i_18944 18945 Parthenolide SMIT17112 TCMID_I_16663 itcm_i_18945 18946 Cistachlorin SMIT14686 TCMID_I_3749 itcm_i_18946 18948 Euphadienol SMIT02332 TCMID_I_24886 itcm_i_18948 18952 2-Heptanone SMIT00069 TCMID_I_23075 MOL000703 itcm_i_18952 18954 Conimine SMIT14745 TCMID_I_3989 itcm_i_18954 18955 Cryptotanshinone SMIT00674 TCMID_I_4291 MOL007088 itcm_i_18955 18956 Alpha-Santalol SMIT00313 TCMID_I_23044 MOL011607 itcm_i_18956 18961 Neoline SMIT00157 TCMID_I_24582 MOL002426|MOL004762 itcm_i_18961 18962 Pinosylvin SMIT17235 TCMID_I_17406 itcm_i_18962 18963 Norarmepavine SMIT19392 TCMID_I_31721 itcm_i_18963 18965 Macrospegatrine SMIT16400 TCMID_I_13318 itcm_i_18965 18969 Eclalbasaponin Xi SMIT15219 TCMID_I_6701 itcm_i_18969 18973 Fernenol SMIT00124 TCMID_I_7758 MOL001869|MOL005745 itcm_i_18973 18974 Atractylenolide Iii SMIT00386 TCMID_I_1967 MOL000045|MOL000178 itcm_i_18974 18977 Uralenol-3-Methylether SMIT01166 TCMID_I_22226 MOL004931 itcm_i_18977 18978 Carvone SMIT01328 TCMID_I_3237 itcm_i_18978 18979 Neosurugatoxin SMIT16836 TCMID_I_15452 itcm_i_18979 18980 1-Pentadecene SMIT17129 TCMID_I_16820 itcm_i_18980 18981 O-Aminophenol SMIT14267 TCMID_I_1060 itcm_i_18981 18984 Linderenol SMIT01894 TCMID_I_23796 itcm_i_18984 18986 Octyl Acetate SMIT18719 TCMID_I_24879 itcm_i_18986 18987 3-(1,1-Dimethyl Allyl) Herniarin SMIT18984 TCMID_I_25845 itcm_i_18987 18988 Carnosifloside I SMIT14584 TCMID_I_3202 itcm_i_18988 18989 (S)-Carvone SMIT00497 TCMID_I_23157 MOL002365 itcm_i_18989 18992 P-Menth-2-En-7-Ol SMIT19332 TCMID_I_31508 itcm_i_18992 18996 Corilagin SMIT00224 TCMID_I_4055 MOL005079 itcm_i_18996 18998 3-Methylthiopropyl Isothiocyanate SMIT16724 TCMID_I_14754 itcm_i_18998 19000 Chrysoobtusin SMIT14660 TCMID_I_3612 itcm_i_19000 19004 N-Methyl-1-Deoxynojirimycin SMIT16583 TCMID_I_14283 itcm_i_19004 19005 (-)-Sparticarpin SMIT18818 TCMID_I_25267 itcm_i_19005 19006 Methyl Guaia-1(10),11-Dien-15-Carboxylate SMIT16635 TCMID_I_14469 itcm_i_19006 19007 Paeonin SMIT02008 TCMID_I_24112 itcm_i_19007 19008 Orientalol E SMIT17012 TCMID_I_16182 itcm_i_19008 19010 Cholesteryl Ferulate SMIT01219 TCMID_I_3586 MOL002442 itcm_i_19010 19011 Ridentin SMIT17483 TCMID_I_18828 itcm_i_19011 19014 24-Methylenecycloartan-3Beta,21-Diol SMIT01116 TCMID_I_31603 MOL009615 itcm_i_19014 19015 Inuviscolide SMIT15957 TCMID_I_11117 itcm_i_19015 19017 Zonarene SMIT18292 TCMID_I_23006 itcm_i_19017 19022 Homoorientin SMIT15778 TCMID_I_9615 itcm_i_19022 19023 Wogonoside SMIT18228 TCMID_I_22704 itcm_i_19023 19024 Picropodophyllin SMIT00475 TCMID_I_17323 MOL001710 itcm_i_19024 19025 Savinin SMIT17617 TCMID_I_19412 itcm_i_19025 19026 L-Arctigenin SMIT14364 TCMID_I_1621 itcm_i_19026 19027 1,1,3-Trimethylcyclopentane SMIT18042 TCMID_I_21936 itcm_i_19027 19029 1-Tetradecanol SMIT17885 TCMID_I_21025 itcm_i_19029 19031 N-Heneicosane SMIT18338 TCMID_I_23338 itcm_i_19031 19035 Homostephanoline SMIT15783 TCMID_I_9621 itcm_i_19035 19037 Trihydroxybufosterocholanic Acid SMIT01009 TCMID_I_32114 MOL002893 itcm_i_19037 19041 Indicumenone SMIT00287 TCMID_I_11019 MOL008929 itcm_i_19041 19042 Intermedine SMIT15952 TCMID_I_11104 itcm_i_19042 19043 Rhodojaponin Ii SMIT17464 TCMID_I_18785 itcm_i_19043 19044 Cissamine SMIT14684 TCMID_I_3747 itcm_i_19044 19045 Yuanhuafine SMIT18679 TCMID_I_24716 itcm_i_19045 19048 N-Phenyl-2-Naphthylamine SMIT17187 TCMID_I_17113 itcm_i_19048 19052 Beta-Cymene SMIT02108 TCMID_I_24369 itcm_i_19052 19053 Belamcandal SMIT00540 TCMID_I_2215 MOL003744 itcm_i_19053 19054 Licoricesaponine C2 SMIT19299 TCMID_I_31433 itcm_i_19054 19056 Primetin SMIT17305 TCMID_I_17839 itcm_i_19056 19059 19-(R)-Hydroxydihydrogelsemine SMIT15832 TCMID_I_9999 itcm_i_19059 19060 Kushenol N SMIT16223 TCMID_I_12363 itcm_i_19060 19062 Ortho-Aminophenol SMIT18908 TCMID_I_25587 itcm_i_19062 19064 Osthol SMIT00062 TCMID_I_16250 MOL000614 itcm_i_19064 19065 Eclalbasaponin Xiii SMIT15221 TCMID_I_6703 itcm_i_19065 19067 Thalrugosaminine SMIT00744 TCMID_I_21252 MOL008829 itcm_i_19067 19068 Debilone SMIT00785 TCMID_I_4814 MOL010534 itcm_i_19068 19069 Protocatechuoyl Calleryanin SMIT17342 TCMID_I_17955 itcm_i_19069 19082 Stemonine SMIT00296 TCMID_I_20291 MOL009431 itcm_i_19082 19083 Petunidin SMIT00401 TCMID_I_17010 MOL000490 itcm_i_19083 19084 M-Methoxybenzaldehyde SMIT16483 TCMID_I_13841 itcm_i_19084 19085 Longifolene SMIT00568 TCMID_I_12949 MOL004679|MOL011417 itcm_i_19085 19090 Alpha-Carotene SMIT18320 TCMID_I_23249 itcm_i_19090 19092 Chavicol SMIT00170 TCMID_I_3488 MOL002839 itcm_i_19092 19093 2-Furanmethanol SMIT18403 TCMID_I_23631 itcm_i_19093 19097 Apiole SMIT14341 TCMID_I_1520 itcm_i_19097 19098 Reynosin SMIT17440 TCMID_I_18658 itcm_i_19098 19099 Maesagenin A SMIT16406 TCMID_I_13342 itcm_i_19099 19102 Isopatrinene SMIT01712 TCMID_I_23349 itcm_i_19102 19104 P-Menth-4-En-3-One SMIT00720 TCMID_I_13765 MOL007909 itcm_i_19104 19105 Patchoulenone SMIT01553 TCMID_I_16697 itcm_i_19105 19106 Apiose SMIT14342 TCMID_I_1521 itcm_i_19106 19107 Ellipticine SMIT00751 TCMID_I_6758 MOL009135 itcm_i_19107 19108 Odoratin SMIT00403 TCMID_I_23877 MOL000495 itcm_i_19108 19112 Hentriacontane SMIT15714 TCMID_I_9362 itcm_i_19112 19113 Propionylshikonin SMIT17328 TCMID_I_17919 itcm_i_19113 19115 Humulene SMIT18505 TCMID_I_24037 itcm_i_19115 19116 3,3-Dimethyl Allyl-P-Propenyl Phenyl Ether SMIT00925 TCMID_I_6309 MOL003995 itcm_i_19116 19121 Chelidonine SMIT00463 TCMID_I_3502 MOL001481 itcm_i_19121 19122 Phosphatidylserine SMIT01993 TCMID_I_24053 itcm_i_19122 19124 Osmanthuside B SMIT17018 TCMID_I_16241 itcm_i_19124 19125 Melilotocarpan A SMIT16451 TCMID_I_13672 itcm_i_19125 19126 Methoxyadiantifoline SMIT16479 TCMID_I_13829 itcm_i_19126 19128 Methylbenzol SMIT02174 TCMID_I_24537 itcm_i_19128 19130 Beta-Santalol SMIT18441 TCMID_I_23805 itcm_i_19130 19131 Alpha-Muurolene SMIT02397 TCMID_I_25057 itcm_i_19131 19132 Undecene SMIT18131 TCMID_I_22204 itcm_i_19132 19137 Retrofractamide A SMIT17438 TCMID_I_18642 itcm_i_19137 19138 Strigol SMIT17806 TCMID_I_20376 itcm_i_19138 19139 Estragol SMIT02009 TCMID_I_24114 itcm_i_19139 19140 Candicine SMIT00245 TCMID_I_23752 MOL006386|MOL010845 itcm_i_19140 19141 Leaf Alcohol SMIT02361 TCMID_I_24963 itcm_i_19141 19142 Erythro-Beta-Hydroxy-L-Aspartic Acid SMIT18964 TCMID_I_25767 itcm_i_19142 19145 Xanthoxyletin SMIT18236 TCMID_I_22761 itcm_i_19145 19149 Glycitein SMIT00729 TCMID_I_8817 MOL008400 itcm_i_19149 19153 Euparotin SMIT15356 TCMID_I_7578 itcm_i_19153 19154 Phellamurin SMIT17157 TCMID_I_17039 itcm_i_19154 19156 Lycodoline SMIT16375 TCMID_I_13184 itcm_i_19156 19157 Acetylshikonin SMIT00273 TCMID_I_514 MOL007716 itcm_i_19157 19161 Nodifloretin SMIT16871 TCMID_I_15639 itcm_i_19161 19163 Lactose SMIT16236 TCMID_I_12435 itcm_i_19163 19164 Raphanin SMIT00306 TCMID_I_18532 MOL010679 itcm_i_19164 19165 Gluroside SMIT15640 TCMID_I_8767 itcm_i_19165 19170 Linderene SMIT01487 TCMID_I_12865 itcm_i_19170 19171 Aloinoside B SMIT01896 TCMID_I_23801 itcm_i_19171 19172 Isocurcumenol SMIT00083 TCMID_I_11356 MOL000889 itcm_i_19172 19173 Gallotannin SMIT00127 TCMID_I_23115 MOL001914 itcm_i_19173 19177 1-Methyl-2-Pentadecyl-4(1H)-Quinolone SMIT16694 TCMID_I_14652 itcm_i_19177 19178 Pteroside A SMIT17363 TCMID_I_18102 itcm_i_19178 19179 Soyasaponin 1 SMIT02213 TCMID_I_24621 itcm_i_19179 19180 Mubenin A SMIT16769 TCMID_I_14996 itcm_i_19180 19181 Methylamine SMIT16533 TCMID_I_14126 itcm_i_19181 19185 Isokobusone SMIT00549 TCMID_I_11469 MOL004054 itcm_i_19185 19187 Deoxycorticosterone SMIT14993 TCMID_I_5162 itcm_i_19187 19189 Cinnamyl Benzoate SMIT01337 TCMID_I_3727 itcm_i_19189 19191 (E)-2-Hexenal SMIT15753 TCMID_I_9518 itcm_i_19191 19194 Sciadopitysin SMIT00819 TCMID_I_19499 MOL011550 itcm_i_19194 19195 (+)-Methyl Selina-4,11-Dien-14-Oate SMIT16710 TCMID_I_14718 itcm_i_19195 19199 Zeta-Carotene SMIT19129 TCMID_I_30749 itcm_i_19199 19200 Cleomiscosin B SMIT14714 TCMID_I_3830 itcm_i_19200 19201 3-Hydroxycoumarin SMIT15826 TCMID_I_9941 itcm_i_19201 19204 Diethyl Sulfide SMIT15052 TCMID_I_5502 itcm_i_19204 19209 Benzoylhypaconine SMIT00154 TCMID_I_23841 MOL002409 itcm_i_19209 19211 2-(4-Chloro-3-Hydroxybut-1-Ynyl)-5-(Penta-1,3-Diynyl) Thiophene SMIT14648 TCMID_I_3558 itcm_i_19211 19212 3,5-Dimethoxystilbene SMIT15150 TCMID_I_6292 itcm_i_19212 19213 1-Methoxy-2-Methylanthraquinone SMIT16517 TCMID_I_13995 itcm_i_19213 19214 Galloylpaeoniflorine SMIT00339 TCMID_I_23564 MOL007023 itcm_i_19214 19216 5,7,2',3'-Tetrahydroxyflavone SMIT17905 TCMID_I_21097 itcm_i_19216 19218 Isoneotriptophenolide SMIT16051 TCMID_I_11558 itcm_i_19218 19219 Crocin SMIT00208 TCMID_I_4248 MOL004556 itcm_i_19219 19222 Tridecane SMIT18347 TCMID_I_23371 itcm_i_19222 19223 Gingerol SMIT18460 TCMID_I_23899 itcm_i_19223 19224 Rindoside SMIT17485 TCMID_I_18833 itcm_i_19224 19225 (-)-3-Hydroxy-4-Methoxy-8-9-Methylenedioxy Pterocarpan SMIT00891 TCMID_I_31222 MOL013280 itcm_i_19225 19226 Epifriedelanol Acetate SMIT00554 TCMID_I_25799 MOL004096 itcm_i_19226 19228 1-(1,5-Dimethyl-4-Hexenyl)-4-Methyl Benzene SMIT00920 TCMID_I_6357 MOL003444|MOL008944 itcm_i_19228 19230 Epigallocatechin SMIT00658 TCMID_I_23229 MOL006791 itcm_i_19230 19231 (-)-Catechin SMIT00388 TCMID_I_23057 MOL000096 itcm_i_19231 19232 Feroxidin SMIT00590 TCMID_I_7760 MOL005045 itcm_i_19232 19233 (+)-Corydaline SMIT14760 TCMID_I_4103 itcm_i_19233 19234 1-Phenyl-1,3-Butanedion SMIT17171 TCMID_I_17084 itcm_i_19234 19235 Cinnamyl Cinnamate SMIT14682 TCMID_I_3728 itcm_i_19235 19236 Daurichromene C SMIT14906 TCMID_I_4682 itcm_i_19236 19237 Histamine SMIT00108 TCMID_I_9567 MOL001464 itcm_i_19237 19238 Octadecanol SMIT16964 TCMID_I_15940 itcm_i_19238 19241 Cotarnine SMIT14773 TCMID_I_4129 itcm_i_19241 19242 8-Isopentenyllimettin SMIT19286 TCMID_I_31365 itcm_i_19242 19243 Koaburaside SMIT16189 TCMID_I_12234 itcm_i_19243 19244 N-Octanol SMIT01764 TCMID_I_23478 itcm_i_19244 19245 Ethylleptol B SMIT15333 TCMID_I_7455 itcm_i_19245 19248 Genipinic Acid SMIT19199 TCMID_I_31015 itcm_i_19248 19250 16-Episarpagine SMIT15270 TCMID_I_7011 itcm_i_19250 19252 Lecithin SMIT00478 TCMID_I_25011 MOL001943|MOL008290|MOL011415 itcm_i_19252 19254 Methyl Isothiocyanate SMIT16654 TCMID_I_14531 itcm_i_19254 19255 Propanethial S-Oxide SMIT19447 TCMID_I_31845 itcm_i_19255 19259 2,4,5-Trimethylbenzaldehyde SMIT18390 TCMID_I_23568 itcm_i_19259 19260 Methyl 11Alpha-Hydroxytormentate SMIT19371 TCMID_I_31645 itcm_i_19260 19261 Saururin A SMIT17611 TCMID_I_19404 itcm_i_19261 19263 Multiflorin B SMIT16783 TCMID_I_15061 itcm_i_19263 19264 Capsorubin SMIT14573 TCMID_I_3146 itcm_i_19264 19265 Karacoline SMIT16180 TCMID_I_12157 itcm_i_19265 19267 2-Methoxy-4-(3-Methoxy-1-Propenyl)-Phenol SMIT16516 TCMID_I_13994 itcm_i_19267 19268 Methyl Phenylacetate SMIT01233 TCMID_I_14661 MOL007262 itcm_i_19268 19269 Dihydrokoumine SMIT15080 TCMID_I_5660 itcm_i_19269 19274 Isoscutellarein SMIT16082 TCMID_I_11700 itcm_i_19274 19275 Mamegakinone SMIT16423 TCMID_I_13456 itcm_i_19275 19276 Tricrozarin A SMIT17977 TCMID_I_21581 itcm_i_19276 19285 M-Hydroxyphenylpyruvic Acid SMIT19261 TCMID_I_31260 itcm_i_19285 19286 Cannabidiol SMIT00588 TCMID_I_3079 MOL005027 itcm_i_19286 19288 Hancinol SMIT00606 TCMID_I_9207 MOL005429 itcm_i_19288 19291 3-Acetylaconitine SMIT00213 TCMID_I_304 MOL004749 itcm_i_19291 19293 Meranzin SMIT16469 TCMID_I_13773 itcm_i_19293 19297 1-Terpinen-4-Ol SMIT18448 TCMID_I_23838 itcm_i_19297 19298 Narwedine SMIT16817 TCMID_I_15280 itcm_i_19298 19299 Beta-Peltatin SMIT19071 TCMID_I_30335 itcm_i_19299 19300 Stephanthrine SMIT01629 TCMID_I_20304 itcm_i_19300 19301 Wilforgine SMIT18214 TCMID_I_22664 itcm_i_19301 19304 3-Methylcyclotridecan-1-One SMIT16578 TCMID_I_14269 itcm_i_19304 19305 Terpinolene SMIT01641 TCMID_I_20982 itcm_i_19305 19307 2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Acetyl)-Beta-D-Glucopyranoside SMIT19500 TCMID_I_32041 itcm_i_19307 19308 Aloenin SMIT14255 TCMID_I_972 itcm_i_19308 19310 2,7-Dideacetyl-2,7-Dibenzoyl-Taxayunnanine F SMIT01163 TCMID_I_5458 MOL002406 itcm_i_19310 19311 13,15-Dideoxyaconitine SMIT01174 TCMID_I_5472 MOL009361 itcm_i_19311 19317 Dendrolasin SMIT14986 TCMID_I_5114 itcm_i_19317 19318 3-Methyl-1-Butanol SMIT02047 TCMID_I_24204 itcm_i_19318 19321 Octadecane SMIT01905 TCMID_I_23828 itcm_i_19321 19322 2,4,4-Trimethyl-1-Pentene SMIT02404 TCMID_I_25077 itcm_i_19322 19323 Rhodioloside SMIT17462 TCMID_I_18777 itcm_i_19323 19325 Roemerine SMIT17490 TCMID_I_18881 itcm_i_19325 19327 Gossypetin-7-Methylether SMIT01132 TCMID_I_8963 MOL013307 itcm_i_19327 19328 P-Ethylphenol SMIT15340 TCMID_I_7472 itcm_i_19328 19330 Sugetriol SMIT00551 TCMID_I_20440 MOL004078 itcm_i_19330 19331 Marrubiin SMIT16438 TCMID_I_13567 itcm_i_19331 19332 Dihydrotanshinone I SMIT01382 TCMID_I_5721 itcm_i_19332 19334 8-Epiloganic Acid SMIT15264 TCMID_I_6951 itcm_i_19334 19335 5-Cinnamoyl-9-O-Acetylphototaxicin I SMIT14678 TCMID_I_3697 itcm_i_19335 19337 Didehydrotuberostemonine SMIT00292 TCMID_I_5470 MOL009387 itcm_i_19337 19338 Xylose SMIT18241 TCMID_I_22827 itcm_i_19338 19342 Isotadeonal SMIT19293 TCMID_I_31389 itcm_i_19342 19344 Quercetagetin SMIT00165 TCMID_I_18290 MOL002721 itcm_i_19344 19346 (E)-2-Nonenal SMIT16886 TCMID_I_15683 itcm_i_19346 19347 Tannin SMIT00263 TCMID_I_23062 MOL007297 itcm_i_19347 19349 Methyl 3,4,6-Tri-O-Galloyl-Beta-D-Glucopyranoside SMIT19382 TCMID_I_31688 itcm_i_19349 19350 Cuparene SMIT14825 TCMID_I_4366 itcm_i_19350 19352 Butylated Hydroxytoluene SMIT00518 TCMID_I_23025 MOL002850 itcm_i_19352 19357 Munjistin SMIT01518 TCMID_I_15068 itcm_i_19357 19358 Alpha-Humulene SMIT00006 TCMID_I_23256 MOL000024 itcm_i_19358 19359 Isoquercetrin SMIT00250 TCMID_I_25015 MOL006769 itcm_i_19359 19360 Sabinene SMIT01603 TCMID_I_19084 itcm_i_19360 19361 (+)-Gallocatechin-Hexacetate SMIT15444 TCMID_I_8101 itcm_i_19361 19363 Ecgonine SMIT15217 TCMID_I_6682 itcm_i_19363 19370 Gypsoside SMIT15698 TCMID_I_9183 itcm_i_19370 19371 Oroxylin SMIT18852 TCMID_I_25399 itcm_i_19371 19373 1-Deoxynojirimycin SMIT15002 TCMID_I_5197 itcm_i_19373 19379 Myricomplanoside SMIT01520 TCMID_I_15180 itcm_i_19379 19380 Sanshool SMIT00856 TCMID_I_19282 MOL013274 itcm_i_19380 19382 Humulene Epoxide I SMIT15789 TCMID_I_9670 itcm_i_19382 19383 Calystegine B2 SMIT14553 TCMID_I_3010 itcm_i_19383 19384 3,4-Dihydroxyrottlerin SMIT15130 TCMID_I_6110 itcm_i_19384 19386 Precatorine SMIT00711 TCMID_I_17758 MOL007678 itcm_i_19386 19387 Pseudopurpurin SMIT01585 TCMID_I_18044 itcm_i_19387 19389 Ampeloptin SMIT18905 TCMID_I_25582 itcm_i_19389 19393 Licoricesaponine F3 SMIT19301 TCMID_I_31435 itcm_i_19393 19396 Methyl-4-O-Methylgallate SMIT16676 TCMID_I_14594 itcm_i_19396 19397 P-Methoxystyrene SMIT16524 TCMID_I_14089 itcm_i_19397 19400 Ent-17-Norkauran-16-One SMIT00766 TCMID_I_15758 MOL009580 itcm_i_19400 19401 4,4,8-Trimethyl-3Beta,7Alpha,23-Trihydroxy-Chola-14,24-Dien-21-Oic Acid-21,23-Lactone SMIT19528 TCMID_I_32149 itcm_i_19401 19403 Isaindigotidione SMIT15966 TCMID_I_11184 itcm_i_19403 19404 Trifloroside SMIT00525 TCMID_I_21614 MOL003167 itcm_i_19404 19406 2-Hydroxyangustidienolide SMIT15807 TCMID_I_9786 itcm_i_19406 19408 Sitsirikine SMIT17731 TCMID_I_19984 itcm_i_19408 19412 Sulfopatrinoside I SMIT17830 TCMID_I_20460 itcm_i_19412 19415 Quercetin-3-Rhamnoside-7-Glucoside SMIT00988 TCMID_I_18372 MOL013291 itcm_i_19415 19417 L-Valine SMIT01800 TCMID_I_23548 itcm_i_19417 19419 Ganodermadiol SMIT00806 TCMID_I_8185 MOL011239 itcm_i_19419 19420 4,8-Dimethoxy-1-Vinyl-Beta-Carboline SMIT00967 TCMID_I_25849 MOL010629 itcm_i_19420 19422 L-Homocysteine SMIT15773 TCMID_I_9600 itcm_i_19422 19426 Dicapryl Phthalate SMIT15028 TCMID_I_5415 itcm_i_19426 19427 Licoricesaponine D3 SMIT19300 TCMID_I_31434 itcm_i_19427 19430 Neoligustilide SMIT16830 TCMID_I_15418 itcm_i_19430 19433 Uralsaponin A SMIT18137 TCMID_I_22227 itcm_i_19433 19434 Methylchavicol SMIT01701 TCMID_I_23314 itcm_i_19434 19436 4-Pentenyl Isothiocyanate SMIT17139 TCMID_I_16875 itcm_i_19436 19439 Bisabolene SMIT02194 TCMID_I_24584 itcm_i_19439 19443 Panose B SMIT17106 TCMID_I_16608 itcm_i_19443 19446 Smiglaside B SMIT17737 TCMID_I_20005 itcm_i_19446 19449 7,7''-Di-O-Methylcupressu-Flavone SMIT15162 TCMID_I_6332 itcm_i_19449 19452 Beta-Isobiotol SMIT19273 TCMID_I_31329 itcm_i_19452 19453 18Alpha-Glycyrrhetinic Acid SMIT18313 TCMID_I_23166 itcm_i_19453 19454 Triglochinin SMIT18002 TCMID_I_21628 itcm_i_19454 19455 P-Cresol SMIT14796 TCMID_I_4233 itcm_i_19455 19456 2,4-Dimethyl-2-Pentanol SMIT18433 TCMID_I_23770 itcm_i_19456 19457 Isocyperol SMIT00548 TCMID_I_11361 MOL004052|MOL009342 itcm_i_19457 19461 Jatrorrizine SMIT00358 TCMID_I_11848 MOL000789 itcm_i_19461 19463 Dimethyl Azelate SMIT15155 TCMID_I_6316 itcm_i_19463 19465 Erycibelline SMIT15306 TCMID_I_7298 itcm_i_19465 19467 Indigotin SMIT01453 TCMID_I_11021 itcm_i_19467 19469 (3E,7E)-2Alpha,10Beta,13Alpha-Triacetoxy-5Alpha,20-Dihydroxy-3,8-Seco-Taxa-3,7,11-Trien-9-One SMIT01016 TCMID_I_32087 MOL003237 itcm_i_19469 19471 18Alpha-Hydroglycyrrhetic Acid SMIT01033 TCMID_I_31133 MOL011042 itcm_i_19471 19472 Alpha-Vetivone SMIT19540 TCMID_I_32196 itcm_i_19472 19473 Chrysarobin SMIT14656 TCMID_I_3598 itcm_i_19473 19476 Norjuzunal SMIT16913 TCMID_I_15756 itcm_i_19476 19477 Bisaborosaol A SMIT14478 TCMID_I_2417 itcm_i_19477 19478 7-Methoxy-Aristolochiac Acid A SMIT19335 TCMID_I_31525 itcm_i_19478 19479 Quercetrin SMIT02423 TCMID_I_25118 itcm_i_19479 19480 Thalfinine SMIT17927 TCMID_I_21219 itcm_i_19480 19481 Jatropham SMIT16111 TCMID_I_11839 itcm_i_19481 19482 Ginsenoside Rh2 SMIT00601 TCMID_I_23085 MOL005344 itcm_i_19482 19483 Dimethyl Sulfone SMIT15177 TCMID_I_6407 itcm_i_19483 19486 (+)-2-N-Methyltetrandrine SMIT16720 TCMID_I_14745 itcm_i_19486 19487 Sinigrin SMIT00120 TCMID_I_19919 MOL001761|MOL013312 itcm_i_19487 19488 Seselin SMIT17685 TCMID_I_19769 itcm_i_19488 19490 Allyl Isothiocyanate SMIT14246 TCMID_I_949 itcm_i_19490 19491 Methyl-Alpha-D-Fructofuranoside SMIT01208 TCMID_I_23457 MOL001345 itcm_i_19491 19492 Isothebaine SMIT16092 TCMID_I_11738 itcm_i_19492 19493 Echinopsine SMIT01391 TCMID_I_6690 itcm_i_19493 19494 Ladanein SMIT16238 TCMID_I_12443 itcm_i_19494 19496 Vitamin B5 SMIT18193 TCMID_I_22539 itcm_i_19496 19497 Cheliensisamine SMIT14633 TCMID_I_3504 itcm_i_19497 19498 Chelirubine SMIT14634 TCMID_I_3508 itcm_i_19498 19503 Gerberinol I SMIT15525 TCMID_I_8332 itcm_i_19503 19504 Nordihydrocapsacine SMIT16906 TCMID_I_15731 itcm_i_19504 19506 24-Methylene-Cycloartanol SMIT00364 TCMID_I_24556 MOL012088 itcm_i_19506 19510 Glaucine SMIT01432 TCMID_I_8512 itcm_i_19510 19511 Sophoradiol SMIT00186 TCMID_I_20067 MOL003658|MOL007681 itcm_i_19511 19515 13-O-Acetylphorbol-20-Linoleate SMIT14161 TCMID_I_484 itcm_i_19515 19520 Oxoushinsunine SMIT18849 TCMID_I_25391 itcm_i_19520 19521 Isoxanthopterin SMIT01470 TCMID_I_11781 itcm_i_19521 19522 Albiflorin SMIT00130 TCMID_I_857 MOL001927 itcm_i_19522 19524 Sophoraflavone B SMIT17754 TCMID_I_20071 itcm_i_19524 19530 4-Methyldibenzofuran SMIT02431 TCMID_I_25136 itcm_i_19530 19534 Alpha-Crocin SMIT02309 TCMID_I_24834 itcm_i_19534 19536 Dicoumarin SMIT15044 TCMID_I_5439 itcm_i_19536 19537 Scandoside Methyl Ester SMIT01139 TCMID_I_19440 MOL001661 itcm_i_19537 19539 Galeopsin SMIT00457 TCMID_I_8091 MOL001418 itcm_i_19539 19540 Cosmosiin SMIT02220 TCMID_I_24632 itcm_i_19540 19542 Dipropyl Disulfide SMIT15196 TCMID_I_6500 itcm_i_19542 19543 Menthane SMIT01805 TCMID_I_23561 itcm_i_19543 19545 Cistanoside C SMIT14690 TCMID_I_3753 itcm_i_19545 19547 3,4Beta-Dihydro-15-Dehydrolactucopicrin SMIT19063 TCMID_I_30114 itcm_i_19547 19548 5,7,3'-Trihydroxy-6,4',5'-Trimethoxyflavone SMIT18026 TCMID_I_21840 itcm_i_19548 19552 1,3,4-Tridehydrofangchinolium Hydroxide SMIT00943 TCMID_I_32105 MOL004013 itcm_i_19552 19554 Cyanidin SMIT01363 TCMID_I_4433 itcm_i_19554 19561 Butylidenecyclohexane SMIT14533 TCMID_I_2795 itcm_i_19561 19562 9-Aristolen-1-Alpha-Ol SMIT18872 TCMID_I_25469 itcm_i_19562 19565 Cimiside B SMIT14673 TCMID_I_3671 itcm_i_19565 19566 Triptonoditerpenic Acid SMIT01144 TCMID_I_32151 MOL003245 itcm_i_19566 19568 (E)-2-Octenal SMIT16971 TCMID_I_15970 itcm_i_19568 19570 Isosaponarin SMIT00524 TCMID_I_11692 MOL003153 itcm_i_19570 19572 4-Methyl-1,2-Dithio-3-Cyclopentene SMIT16595 TCMID_I_14321 itcm_i_19572 19573 Cinaroside SMIT01335 TCMID_I_3674 itcm_i_19573 19575 Trans-2-Undecenal SMIT01919 TCMID_I_23861 itcm_i_19575 19578 Swertiajaponin SMIT17833 TCMID_I_20489 itcm_i_19578 19586 Daurinoline SMIT00325 TCMID_I_4687 MOL012917 itcm_i_19586 19589 Graveoline SMIT15678 TCMID_I_8990 itcm_i_19589 19590 Lappadilactone SMIT00798 TCMID_I_12506 MOL010839 itcm_i_19590 19591 Palmatine 3486-67-7 19009 SMIT00076 TCMID_I_16544 MOL000785 itcm_i_19591 19594 Pelletierine SMIT01557 TCMID_I_16777 itcm_i_19594 19596 2,5-Dihydroxymethyl-3,4-Dihydroxypyrrolidine SMIT15123 TCMID_I_6027 itcm_i_19596 19597 Perilal SMIT17144 TCMID_I_16913 itcm_i_19597 19598 1,6-Dihydroxy-3,5,7-Trimethoxyxanthone SMIT15137 TCMID_I_6164 itcm_i_19598 19599 3-Methoxy-4-Acetoxycinnamyl Angelate SMIT00843 TCMID_I_13821 MOL012163 itcm_i_19599 19600 N-Methyl-1-Methyl-Corypalline SMIT18881 TCMID_I_25497 itcm_i_19600 19603 P-Cymen-2-Ol SMIT02022 TCMID_I_24138 itcm_i_19603 19605 Kansuinine B SMIT02301 TCMID_I_24818 itcm_i_19605 19606 Turmerone SMIT00427 TCMID_I_22107 MOL000894 itcm_i_19606 19607 Oleanonic Acid SMIT00543 TCMID_I_23692 MOL003776|MOL010808 itcm_i_19607 19608 Dihydromollugin SMIT01972 TCMID_I_23999 itcm_i_19608 19609 Kuraridin SMIT00646 TCMID_I_12337 MOL006608 itcm_i_19609 19610 Sesamin SMIT00113 TCMID_I_19762 MOL001558 itcm_i_19610 19613 Methyl Benzoate SMIT18733 TCMID_I_24934 itcm_i_19613 19615 Agarol SMIT01255 TCMID_I_705 itcm_i_19615 19616 (+)-3,3',5',5,7-Pentahydroflavanone SMIT18840 TCMID_I_25360 itcm_i_19616 19619 Mukurozioside Iib SMIT16773 TCMID_I_15024 itcm_i_19619 19620 Laurinaldehyde SMIT02055 TCMID_I_24235 itcm_i_19620 19626 Rhamnose SMIT01595 TCMID_I_18724 itcm_i_19626 19627 Pentanol SMIT17138 TCMID_I_16872 itcm_i_19627 19631 3,5-Dimethoxytoluene SMIT00378 TCMID_I_6293 MOL004364 itcm_i_19631 19634 3Beta-Acetyl-20,25-Epoxydammarane-24Alpha-Ol SMIT00913 TCMID_I_26098 MOL003315 itcm_i_19634 19635 6-Methylgingediacetate2 SMIT00911 TCMID_I_14455 MOL006129 itcm_i_19635 19642 Solanocapsine SMIT00693 TCMID_I_20045 MOL007356 itcm_i_19642 19644 Linalol SMIT18511 TCMID_I_24057 itcm_i_19644 19645 1(7),2-P-Menthadien-6-Ol SMIT01119 TCMID_I_13717 MOL002828 itcm_i_19645 19648 Songorine SMIT00158 TCMID_I_20060 MOL002431 itcm_i_19648 19649 Nimbolidin E SMIT16859 TCMID_I_15600 itcm_i_19649 19652 Akuammigine SMIT01841 TCMID_I_23645 itcm_i_19652 19654 Threonine SMIT17936 TCMID_I_21326 itcm_i_19654 19655 10-Gingerol SMIT19049 TCMID_I_28358 itcm_i_19655 19656 Tert-O-Methyl Byakangelicin SMIT16550 TCMID_I_14197 itcm_i_19656 19661 Methyl Di-Alpha-L-Rhamnoside SMIT19358 TCMID_I_31596 itcm_i_19661 19663 Methylglyoxal SMIT16634 TCMID_I_14467 itcm_i_19663 19665 Beta-Amyrin Palmitate SMIT19083 TCMID_I_30589 itcm_i_19665 19667 Cibarian SMIT14669 TCMID_I_3634 itcm_i_19667 19673 Methyl Leptol B SMIT16659 TCMID_I_14543 itcm_i_19673 19675 Xylan SMIT01910 TCMID_I_23844 itcm_i_19675 19676 1-Methyl-2-Nonyl-4(1H)-Quinolone SMIT16685 TCMID_I_14616 itcm_i_19676 19679 Shikonofuran A SMIT17697 TCMID_I_19806 itcm_i_19679 19680 Dihydroquercetin SMIT15086 TCMID_I_5698 itcm_i_19680 19684 (-)-Epiafzelechin SMIT18969 TCMID_I_25807 itcm_i_19684 19685 Bruceantin SMIT00279 TCMID_I_2660 MOL008075 itcm_i_19685 19689 3'-Isobutyryloxy-O-Acetyl-2',3'-Dihydro-Oroselol SMIT16004 TCMID_I_11294 itcm_i_19689 19694 Anthracene SMIT02135 TCMID_I_24436 itcm_i_19694 19696 Chimonanthine SMIT14642 TCMID_I_3527 itcm_i_19696 19698 2,4(8)-P-Menthadiene SMIT16455 TCMID_I_13711 itcm_i_19698 19699 Rhapontigenin SMIT17449 TCMID_I_18733 itcm_i_19699 19700 Chryso-Obtusin Glucoside SMIT19135 TCMID_I_30773 itcm_i_19700 19701 Digitalis Glycoside SMIT02199 TCMID_I_24594 itcm_i_19701 19704 Myrtenol SMIT16801 TCMID_I_15213 itcm_i_19704 19705 (+)-Guaia-1(10),11-Dien-9-One SMIT15689 TCMID_I_9035 itcm_i_19705 19706 7-O-Methylaloeresin SMIT16532 TCMID_I_14122 itcm_i_19706 19708 7,2',6'-Trihydroxy-5-Methoxyflavanone SMIT19517 TCMID_I_32125 itcm_i_19708 19710 Leonuridine SMIT02394 TCMID_I_25047 itcm_i_19710 19711 Thalidezine SMIT00743 TCMID_I_21237 MOL008812 itcm_i_19711 19712 Alpha-Ionone SMIT18625 TCMID_I_24480 itcm_i_19712 19717 Regelin D SMIT17421 TCMID_I_18565 itcm_i_19717 19721 Robustadial A SMIT17489 TCMID_I_18847 itcm_i_19721 19722 Rhombifoline SMIT17475 TCMID_I_18804 itcm_i_19722 19723 Betalanic Acid SMIT19103 TCMID_I_30651 itcm_i_19723 19727 5-Methoxy-N,N-Dimethyl-Tryptamine Nb-Oxide SMIT19341 TCMID_I_31537 itcm_i_19727 19728 Abscisin Ii SMIT02100 TCMID_I_24343 itcm_i_19728 19730 2'-Acetylacteoside SMIT14131 TCMID_I_305 itcm_i_19730 19731 Parasorbic Acid SMIT18845 TCMID_I_25373 itcm_i_19731 19732 Tanshinaldehyde Ii SMIT18806 TCMID_I_25218 itcm_i_19732 19734 Azetidine-2-Carboxylic Acid SMIT02244 TCMID_I_24688 itcm_i_19734 19735 1(10)-Aristolen-2-One SMIT14377 TCMID_I_1707 itcm_i_19735 19736 M-Xylene SMIT00441 TCMID_I_23212 MOL001098 itcm_i_19736 19737 Limonene SMIT01677 TCMID_I_23184 itcm_i_19737 19740 Cis-Jasmone SMIT00302 TCMID_I_23113 MOL010529 itcm_i_19740 19741 Woodorien SMIT18229 TCMID_I_22705 itcm_i_19741 19742 Delta(9)-Tetrahydrocannabinol SMIT18298 TCMID_I_23030 itcm_i_19742 19744 Glyyunnanprosapogenin D SMIT15660 TCMID_I_8855 itcm_i_19744 19747 N-Nonacosane SMIT01934 TCMID_I_23903 itcm_i_19747 19748 Phenyl-2-Propanone SMIT17188 TCMID_I_17115 itcm_i_19748 19749 (Z)-Citral SMIT14698 TCMID_I_3762 itcm_i_19749 19753 Ephedrine SMIT15245 TCMID_I_6814 itcm_i_19753 19754 Kushenol C SMIT16212 TCMID_I_12352 itcm_i_19754 19756 O-Methylptelefolonium SMIT16703 TCMID_I_14697 itcm_i_19756 19758 Dehydromatricaria Ester SMIT14955 TCMID_I_4945 itcm_i_19758 19760 Tomatidenol SMIT00663 TCMID_I_21417 MOL006857 itcm_i_19760 19762 1-Nonen-3-Ol SMIT16889 TCMID_I_15687 itcm_i_19762 19766 Vallesiachotamine SMIT01655 TCMID_I_22312 itcm_i_19766 19767 Geraniin SMIT00243 TCMID_I_8310 MOL006323 itcm_i_19767 19768 Suffruticoside D SMIT17821 TCMID_I_20438 itcm_i_19768 19771 Miltipolone SMIT00677 TCMID_I_14856 MOL007121 itcm_i_19771 19774 Cryptoxanthin SMIT00297 TCMID_I_23741 MOL009674 itcm_i_19774 19775 Oxypeucedanin Hydrate SMIT18846 TCMID_I_25387 itcm_i_19775 19777 Genistein 7-Glucoside SMIT15517 TCMID_I_8281 itcm_i_19777 19782 2-Methyl-1,3,6-Trihydroxyanthraquinone SMIT00952 TCMID_I_14767 MOL006135 itcm_i_19782 19783 Heptadecanol SMIT02109 TCMID_I_24370 itcm_i_19783 19784 Methyl Trametenolate SMIT01237 TCMID_I_14758 MOL008622 itcm_i_19784 19786 Lachnophyllol SMIT16233 TCMID_I_12424 itcm_i_19786 19788 Menthiafolin SMIT16467 TCMID_I_13766 itcm_i_19788 19789 Ferruginol SMIT01420 TCMID_I_7763 itcm_i_19789 19790 Scutellarein-5-Galactoside SMIT01092 TCMID_I_19569 MOL013064 itcm_i_19790 19791 2-Methyl-Butanoic Acid SMIT00921 TCMID_I_24400 MOL005115 itcm_i_19791 19798 Trillin SMIT00730 TCMID_I_23474 MOL008582 itcm_i_19798 19799 1,2,9,10-Tetradehydroaristolane SMIT00786 TCMID_I_21032 MOL010535 itcm_i_19799 19800 Protopanaxatriol SMIT17345 TCMID_I_17968 itcm_i_19800 19803 Glyuranolide SMIT01433 TCMID_I_8854 itcm_i_19803 19804 Wilfordconine SMIT18210 TCMID_I_22659 itcm_i_19804 19806 Cyclomorusin SMIT14864 TCMID_I_4516 itcm_i_19806 19807 Nonaldehyde SMIT16883 TCMID_I_15672 itcm_i_19807 19810 3,4,5-Trihydroxybenzoic Acid SMIT00406 TCMID_I_23210 MOL000513 itcm_i_19810 19815 Cryptoxanthin Monoepoxide SMIT01107 TCMID_I_30832 MOL009651 itcm_i_19815 19819 Epoxydihydrolinalool SMIT15280 TCMID_I_7071 itcm_i_19819 19820 Leucocyanidin SMIT01480 TCMID_I_12708 itcm_i_19820 19822 Coumarinic Acid SMIT19146 TCMID_I_30820 itcm_i_19822 19824 P-Xylene SMIT00091 TCMID_I_23194 MOL001099 itcm_i_19824 19826 Delta-Guaiene SMIT18915 TCMID_I_25622 itcm_i_19826 19827 Sitosterol SMIT00399 TCMID_I_24225 MOL000359 itcm_i_19827 19828 Valtratum SMIT19539 TCMID_I_32191 itcm_i_19828 19829 Reticuline SMIT17436 TCMID_I_18640 itcm_i_19829 19831 Camphene SMIT01317 TCMID_I_3045 itcm_i_19831 19833 2-Methylanthraquinone SMIT16537 TCMID_I_14137 itcm_i_19833 19834 3-Methylcyclohexanone SMIT16574 TCMID_I_14264 itcm_i_19834 19836 Carvomenthol SMIT14596 TCMID_I_3236 itcm_i_19836 19837 Tetuin SMIT17924 TCMID_I_21196 itcm_i_19837 19838 Piperidine SMIT17246 TCMID_I_17436 itcm_i_19838 19840 Paeonilactone A SMIT17078 TCMID_I_16515 itcm_i_19840 19842 Cimigenol SMIT00838 TCMID_I_3658 MOL012062 itcm_i_19842 19843 Alpha-Monoolein SMIT19386 TCMID_I_31702 itcm_i_19843 19844 N-Butyl Allophanate SMIT14528 TCMID_I_2788 itcm_i_19844 19845 Propionaldehyde SMIT17326 TCMID_I_17916 itcm_i_19845 19847 Camptothecin SMIT14558 TCMID_I_3053 itcm_i_19847 19848 Eburicol SMIT15215 TCMID_I_6674 itcm_i_19848 19849 Torilin SMIT17960 TCMID_I_21440 itcm_i_19849 19851 Lindestrene SMIT00094 TCMID_I_12868 MOL001144|MOL001161 itcm_i_19851 19852 Reynoutrin SMIT02163 TCMID_I_24494 itcm_i_19852 19853 Senkyunolide H SMIT17670 TCMID_I_19723 itcm_i_19853 19857 Uridine Diphosphate Glucose SMIT01080 TCMID_I_22237 MOL013048 itcm_i_19857 19860 Sophoranol SMIT00538 TCMID_I_20080 MOL003663 itcm_i_19860 19863 Ginsenol SMIT15558 TCMID_I_8408 itcm_i_19863 19864 Isovaleraldehyde SMIT16096 TCMID_I_11749 itcm_i_19864 19871 Allyl Propyl Disulfide SMIT14251 TCMID_I_954 itcm_i_19871 19874 Toosendain SMIT00375 TCMID_I_21432 MOL010644 itcm_i_19874 19875 Anemonin SMIT00059 TCMID_I_1178 MOL000542|MOL001883 itcm_i_19875 19876 Rhododendrin SMIT01596 TCMID_I_18779 itcm_i_19876 19877 Crenulatin SMIT14794 TCMID_I_4226 itcm_i_19877 19878 Cgmp SMIT18765 TCMID_I_25068 itcm_i_19878 19879 Saikosaponin B2 SMIT01045 TCMID_I_30451 MOL004695 itcm_i_19879 19884 5-Methylhydantoin SMIT16640 TCMID_I_14486 itcm_i_19884 19885 Leucodelphinidin SMIT00626 TCMID_I_12711 MOL005983|MOL007217 itcm_i_19885 19887 Baicalein-6-Glucuronide SMIT01155 TCMID_I_2104 MOL013061 itcm_i_19887 19888 Xylene SMIT02025 TCMID_I_24148 itcm_i_19888 19889 Corypalmine SMIT14766 TCMID_I_4122 itcm_i_19889 19897 Gluconasturtiin SMIT15609 TCMID_I_8598 itcm_i_19897 19899 Isomangiferolic Acid SMIT01228 TCMID_I_31358 MOL004499 itcm_i_19899 19902 Santamarin SMIT17581 TCMID_I_19293 itcm_i_19902 19907 Alpha-Fenchene SMIT19050 TCMID_I_28376 itcm_i_19907 19909 Neocnidilide SMIT00486 TCMID_I_15362 MOL002136 itcm_i_19909 19911 Swertisin SMIT00467 TCMID_I_20499 MOL001542|MOL012962 itcm_i_19911 19912 Phytin SMIT01824 TCMID_I_23603 itcm_i_19912 19913 2-Furancarboxaldehyde SMIT02371 TCMID_I_24984 itcm_i_19913 19916 Isosinomenine SMIT16086 TCMID_I_11714 itcm_i_19916 19917 Capraldehyde SMIT18562 TCMID_I_24246 itcm_i_19917 19920 Lycorine SMIT00555 TCMID_I_13234 MOL004136 itcm_i_19920 19921 Zingerone SMIT00507 TCMID_I_22987 MOL002516 itcm_i_19921 19922 3-O-14,15-Eicosylenoyl-1-Cyano-2-Methyl-1,2-Propene SMIT15229 TCMID_I_6726 itcm_i_19922 19923 [6]-Gingerol SMIT15550 TCMID_I_8394 itcm_i_19923 19927 Canavalia Gibberellin I SMIT14561 TCMID_I_3061 itcm_i_19927 19928 N-Tetradecane SMIT01716 TCMID_I_23357 itcm_i_19928 19929 Limettin SMIT01741 TCMID_I_23420 itcm_i_19929 19930 24-Methylidenelophenol SMIT01169 TCMID_I_7449 MOL007449 itcm_i_19930 19931 Dihydropinosylvin SMIT15085 TCMID_I_5693 itcm_i_19931 19932 Tubuloside B SMIT18105 TCMID_I_22078 itcm_i_19932 19937 Menthacamphor SMIT02287 TCMID_I_24777 itcm_i_19937 19941 Coniine SMIT14744 TCMID_I_3988 itcm_i_19941 19942 Procyanidin B3 SMIT17311 TCMID_I_17870 itcm_i_19942 19946 Columbianetin SMIT01349 TCMID_I_3936 itcm_i_19946 19947 Sesquisabinene SMIT00520 TCMID_I_19773 MOL002867 itcm_i_19947 19949 Delta7-Menthene SMIT19331 TCMID_I_31507 itcm_i_19949 19950 2-Methoxy-Obtusifolin SMIT01204 TCMID_I_14039 MOL013340 itcm_i_19950 19951 6-Methoxy-2-(2-Phenylethyl)Chromone SMIT00875 TCMID_I_14051 MOL010499 itcm_i_19951 19952 Pseudohypericin SMIT17358 TCMID_I_18014 itcm_i_19952 19953 Sugiol SMIT00491 TCMID_I_20449 MOL002222 itcm_i_19953 19954 4'-Methoxypuerarin SMIT19349 TCMID_I_31577 itcm_i_19954 19956 Caffeic Acid Dimethyl Ether SMIT18350 TCMID_I_23381 itcm_i_19956 19958 Methyl Geranate SMIT01041 TCMID_I_7441 MOL003622 itcm_i_19958 19961 Anhydroalkannin SMIT14311 TCMID_I_1259 itcm_i_19961 19962 Neopetasone SMIT16833 TCMID_I_15438 itcm_i_19962 19965 21-Hydroxy-30-Norhopan-22-One SMIT01038 TCMID_I_10540 MOL003266 itcm_i_19965 19972 Cis-Geraniol SMIT18668 TCMID_I_24641 itcm_i_19972 19976 Cannabichromenic Acid SMIT19123 TCMID_I_30727 itcm_i_19976 19979 Axillarin SMIT01289 TCMID_I_2044 itcm_i_19979 19980 Nitidine SMIT00225 TCMID_I_15622 MOL005101 itcm_i_19980 19981 Sparteine SMIT17769 TCMID_I_20117 itcm_i_19981 19982 Tritriacontanol SMIT18091 TCMID_I_22028 itcm_i_19982 19983 Scatole SMIT17621 TCMID_I_19444 itcm_i_19983 19984 1-(2-Furanyl)Ethanone SMIT18398 TCMID_I_23612 itcm_i_19984 19985 Butanal SMIT18543 TCMID_I_24170 itcm_i_19985 19986 N-Undecane SMIT01722 TCMID_I_23372 itcm_i_19986 19989 Linalyl Acetate SMIT01484 TCMID_I_12844 itcm_i_19989 19994 Licobenzofuran SMIT16279 TCMID_I_12758 itcm_i_19994 19996 Isomatrine SMIT16047 TCMID_I_11528 itcm_i_19996 19997 Perilla Alcohol SMIT18413 TCMID_I_23695 itcm_i_19997 19998 Pariphyllin SMIT17111 TCMID_I_16656 itcm_i_19998 19999 Nuciferine SMIT01542 TCMID_I_15847 itcm_i_19999 20000 Lycopsamine SMIT16378 TCMID_I_13228 itcm_i_20000 20001 7,6'-Dihydroxy-3'-Methoxyisoflavone SMIT15115 TCMID_I_5983 itcm_i_20001 20002 Dopamine SMIT01386 TCMID_I_6558 itcm_i_20002 20008 Anthraquinone SMIT14323 TCMID_I_1367 itcm_i_20008 20009 Xanthotoxin SMIT01660 TCMID_I_22758 itcm_i_20009 20012 Polygalaxanthone Iii SMIT17271 TCMID_I_17617 itcm_i_20012 20013 Brassicasterol SMIT00560 TCMID_I_2596 MOL004352 itcm_i_20013 20014 Canaline SMIT14560 TCMID_I_3059 itcm_i_20014 20015 Arbutin SMIT00061 TCMID_I_1618 MOL000578 itcm_i_20015 20016 Deltaline SMIT14973 TCMID_I_5035 itcm_i_20016 20018 Bruceoside C SMIT14507 TCMID_I_2677 itcm_i_20018 20022 Apigenin-7-O-Neohesperidoside SMIT14334 TCMID_I_1497 itcm_i_20022 20025 7Beta,11Beta,14Beta,20-Tetrahydroxy-Ent-Kaur-16-En-6,15-Dione SMIT19497 TCMID_I_32034 itcm_i_20025 20026 Phenethyl Alcohol SMIT18788 TCMID_I_25159 itcm_i_20026 20027 Ginsenoside SMIT02068 TCMID_I_24276 itcm_i_20027 20030 Skimmianine SMIT17732 TCMID_I_19986 itcm_i_20030 20031 Epoxyguaine SMIT15284 TCMID_I_7101 itcm_i_20031 20032 4-Methoxybenzaldehyde SMIT18534 TCMID_I_24152 itcm_i_20032 20034 Beta-Narcotine SMIT18865 TCMID_I_25440 itcm_i_20034 20039 Benzyl Salicylate SMIT14455 TCMID_I_2297 itcm_i_20039 20041 Aristolactam Aii SMIT14371 TCMID_I_1692 itcm_i_20041 20042 Icajine SMIT15934 TCMID_I_10938 itcm_i_20042 20043 3-Butenyl Isothiocyanate SMIT01117 TCMID_I_2782 MOL001741 itcm_i_20043 20044 Coumarin SMIT00043 TCMID_I_4140 MOL000431 itcm_i_20044 20046 Maokonine SMIT01503 TCMID_I_13536 itcm_i_20046 20047 Licoricesaponine A3 SMIT19298 TCMID_I_31431 itcm_i_20047 20049 Wilforonide SMIT18222 TCMID_I_22673 itcm_i_20049 20051 Futoenone SMIT00029 TCMID_I_8035 MOL000311 itcm_i_20051 20052 5,7,2'-Trihydroxy-8,6'-Dimethoxyflavone SMIT18009 TCMID_I_21694 itcm_i_20052 20053 7,3',4'-Trihydroxyflavone SMIT01096 TCMID_I_21717 MOL002956 itcm_i_20053 20054 L-Alpha-Amino-Beta-Oxalylaminopropionic Acid SMIT18909 TCMID_I_25588 itcm_i_20054 20056 Cassiaside SMIT14600 TCMID_I_3284 itcm_i_20056 20057 Liriodenine SMIT16321 TCMID_I_12911 itcm_i_20057 20063 Lochnericine SMIT16330 TCMID_I_12938 itcm_i_20063 20065 Bisdemethoxycurcumin SMIT00431 TCMID_I_2439 MOL000940|MOL000945 itcm_i_20065 20066 Macrostemonoside A SMIT00705 TCMID_I_13319 MOL007636 itcm_i_20066 20067 Isocembrol SMIT00437 TCMID_I_11311 MOL001032 itcm_i_20067 20069 Isoasarone SMIT18791 TCMID_I_25174 itcm_i_20069 20071 3-Hexen-1-Ol SMIT18402 TCMID_I_23630 itcm_i_20071 20074 Arbusculin A SMIT14363 TCMID_I_1617 itcm_i_20074 20076 Palbinone SMIT17081 TCMID_I_16528 itcm_i_20076 20078 1-Hexanol SMIT00419 TCMID_I_23200 MOL000667 itcm_i_20078 20080 Nervogenic Acid SMIT18856 TCMID_I_25412 itcm_i_20080 20081 Calarene SMIT00430 TCMID_I_2943 MOL000938|MOL001566|MOL012401 itcm_i_20081 20083 Carene SMIT02189 TCMID_I_24574 itcm_i_20083 20085 Symphytine SMIT17838 TCMID_I_20511 itcm_i_20085 20088 Andrographoside SMIT19090 TCMID_I_30597 itcm_i_20088 20100 Hirsuteine SMIT01446 TCMID_I_9551 itcm_i_20100 20101 24-Methyl-31-Norlanost-9(11)-Enol SMIT00545 TCMID_I_14617 MOL003994|MOL009620 itcm_i_20101 20104 11-Deoxyalisol A SMIT14990 TCMID_I_5150 itcm_i_20104 20107 Eclalbasaponin Xii SMIT15220 TCMID_I_6702 itcm_i_20107 20108 Dehydro-Alpha-Curcumene SMIT19009 TCMID_I_25951 itcm_i_20108 20109 Neotigogenin SMIT00284 TCMID_I_15454 MOL008519 itcm_i_20109 20110 3-Cyclohexen-1-One SMIT02167 TCMID_I_24515 itcm_i_20110 20112 Kansuinin F SMIT16170 TCMID_I_12138 itcm_i_20112 20120 Eudesobovatol A SMIT15352 TCMID_I_7516 itcm_i_20120 20123 Norobtusifolin SMIT16921 TCMID_I_15773 itcm_i_20123 20126 Trans-P-Coumaric Acid SMIT18471 TCMID_I_23930 itcm_i_20126 20135 Corynantheine SMIT02597 TCMID_I_4115 itcm_i_20135 20137 Biliverdin SMIT14474 TCMID_I_2375 itcm_i_20137 20139 Kadsurenin C SMIT16139 TCMID_I_12003 itcm_i_20139 20142 Chrysanthenone SMIT01331 TCMID_I_3596 itcm_i_20142 20147 Isoevodiamine SMIT02000 TCMID_I_24076 itcm_i_20147 20149 Scoparine SMIT02052 TCMID_I_24222 itcm_i_20149 20150 3,4-Dihydroxydihydroagarofuran SMIT00783 TCMID_I_5806 MOL010518 itcm_i_20150 20151 Glucocheirolin SMIT15606 TCMID_I_8590 itcm_i_20151 20153 Saxitoxin SMIT17618 TCMID_I_19416 itcm_i_20153 20155 Citronellol SMIT01341 TCMID_I_3768 itcm_i_20155 20156 Phenethylamine SMIT17165 TCMID_I_17069 itcm_i_20156 20157 2-(Hexa-2,4-Diyn-1-Ylidene)-1,6-Dioxa-Spiro[4,4]Non-3-Ene SMIT00884 TCMID_I_31095 MOL005216 itcm_i_20157 20159 6'''-Feruloylspinosin SMIT15397 TCMID_I_7786 itcm_i_20159 20164 Neocomplanoside SMIT01529 TCMID_I_15363 itcm_i_20164 20165 Leucopelargonidin SMIT00794 TCMID_I_12712 MOL010788 itcm_i_20165 20166 Chrysanthemin SMIT00576 TCMID_I_3594 MOL004799 itcm_i_20166 20168 Yuccagenin SMIT00198 TCMID_I_22920 MOL004137 itcm_i_20168 20169 Artemisitene SMIT00266 TCMID_I_1800 MOL007389 itcm_i_20169 20170 Squalene SMIT17782 TCMID_I_20221 itcm_i_20170 20171 Oxyberberine SMIT17058 TCMID_I_16430 itcm_i_20171 20174 Fungisterol SMIT15422 TCMID_I_8002 itcm_i_20174 20175 Kurchaline SMIT16209 TCMID_I_12341 itcm_i_20175 20176 M-Aminophenol SMIT14266 TCMID_I_1059 itcm_i_20176 20177 Kaempferol-7-O-Rhamnoside SMIT01124 TCMID_I_12079 MOL004675|MOL006176 itcm_i_20177 20179 (Z)-6,7-Epoxy-6,7-Dihydroligustilide SMIT15279 TCMID_I_7070 itcm_i_20179 20184 Herbacin SMIT15733 TCMID_I_9423 itcm_i_20184 20185 Curdione SMIT00200 TCMID_I_4399 MOL004255 itcm_i_20185 20191 Cyanidin-3-Xylosyl-Glucoside SMIT14838 TCMID_I_4449 itcm_i_20191 20192 7Alpha-Hydroxycholesterol SMIT19246 TCMID_I_31168 itcm_i_20192 20194 1,3,5-Trihydroxyxanthone SMIT18029 TCMID_I_21850 itcm_i_20194 20197 2,3,5-Trimethoxytoluene SMIT18036 TCMID_I_21919 itcm_i_20197 20200 N-Butylidene Phthalide SMIT18427 TCMID_I_23735 itcm_i_20200 20201 Dihydroverticillatine SMIT01196 TCMID_I_5735 MOL008752 itcm_i_20201 20202 Kurarinone SMIT00649 TCMID_I_12340 MOL006612 itcm_i_20202 20203 Alliin SMIT01264 TCMID_I_921 itcm_i_20203 20205 N,N-Dimethyltryptamine SMIT15181 TCMID_I_6417 itcm_i_20205 20206 Ethyl Benzoate SMIT15324 TCMID_I_7420 itcm_i_20206 20207 5,6-Dihydroergosterol SMIT15068 TCMID_I_5607 itcm_i_20207 20210 2-Methyl Pentane SMIT18501 TCMID_I_24031 itcm_i_20210 20211 Panasenoside SMIT00847 TCMID_I_16576 MOL012675 itcm_i_20211 20212 Allyl Disulfide SMIT14245 TCMID_I_948 itcm_i_20212 20213 Odoracin SMIT16975 TCMID_I_15980 itcm_i_20213 20214 Dodecane SMIT15203 TCMID_I_6540 itcm_i_20214 20216 Talatizamine SMIT00502 TCMID_I_23827 MOL002432 itcm_i_20216 20220 Pulsatilloside C SMIT17376 TCMID_I_18180 itcm_i_20220 20221 Citronellyl Acetate SMIT14700 TCMID_I_3769 itcm_i_20221 20222 (24Z)-27-Hydroxy-3-Oxo-7,24-Tirucalladien-21-Al SMIT01135 TCMID_I_31247 MOL003226 itcm_i_20222 20224 5,8,2'-Trihydroxy-7-Methoxyflavone SMIT00985 TCMID_I_21761 MOL002908 itcm_i_20224 20230 Daphnetin SMIT14897 TCMID_I_4644 itcm_i_20230 20231 Ephedradine C SMIT01397 TCMID_I_6813 itcm_i_20231 20233 4-Undecyne SMIT18612 TCMID_I_24433 itcm_i_20233 20234 Bornyl Formate SMIT18509 TCMID_I_24055 itcm_i_20234 20237 Nicotine SMIT00177 TCMID_I_23307 MOL003403 itcm_i_20237 20242 Atisine SMIT01280 TCMID_I_1964 itcm_i_20242 20243 Eremophilenolide SMIT15293 TCMID_I_7229 itcm_i_20243 20244 10-Dehydrogingerdione SMIT14950 TCMID_I_4921 itcm_i_20244 20248 Piperenone SMIT02255 TCMID_I_24708 itcm_i_20248 20251 Serotonine SMIT18841 TCMID_I_25361 itcm_i_20251 20252 Cyrtomin SMIT02013 TCMID_I_24120 itcm_i_20252 20253 Alpha-Terpinene SMIT02147 TCMID_I_24465 itcm_i_20253 20257 7,8-Dehydropenstemoside SMIT01148 TCMID_I_4958 MOL005496 itcm_i_20257 20258 Rubimaillin SMIT18348 TCMID_I_23374 itcm_i_20258 20259 1,4-Cineole SMIT14676 TCMID_I_3688 itcm_i_20259 20263 Isocryptotanshi-None SMIT00944 TCMID_I_11351 MOL007108 itcm_i_20263 20264 Butylidenephthalide SMIT18379 TCMID_I_23510 itcm_i_20264 20266 Isopteropodine SMIT16074 TCMID_I_11633 itcm_i_20266 20268 (-)-Tetrahydrocoptisine SMIT19495 TCMID_I_32023 itcm_i_20268 20269 Germacra-1(10),4,11(13)-Trien-12-Al SMIT15526 TCMID_I_8337 itcm_i_20269 20270 Dehydrojinkoheremol SMIT14952 TCMID_I_4933 itcm_i_20270 20272 O-Methyltaxodine SMIT16713 TCMID_I_14730 itcm_i_20272 20276 Bicuculline SMIT00424 TCMID_I_2350 MOL000791 itcm_i_20276 20279 Isoamylamine SMIT15976 TCMID_I_11216 itcm_i_20279 20280 Nordalbergin SMIT01539 TCMID_I_15724 itcm_i_20280 20282 Codeine SMIT00258 TCMID_I_3885 MOL006982 itcm_i_20282 20283 Mucic Acid SMIT02260 TCMID_I_24718 itcm_i_20283 20284 Demethoxycurrcumin SMIT00969 TCMID_I_5044 MOL000887|MOL000888 itcm_i_20284 20285 3-Hexanol SMIT15752 TCMID_I_9515 itcm_i_20285 20287 Sokurarinone SMIT01102 TCMID_I_11471 MOL006640 itcm_i_20287 20288 Triptotin C SMIT18082 TCMID_I_22005 itcm_i_20288 20291 3'-O-Methylviolanone SMIT16748 TCMID_I_14803 itcm_i_20291 20292 Astilbin SMIT00209 TCMID_I_1928 MOL004575 itcm_i_20292 20293 Phytocassane A SMIT17211 TCMID_I_17243 itcm_i_20293 20294 Alpha-Limonene SMIT19308 TCMID_I_31444 itcm_i_20294 20297 6''-O-P-Coumaroylaloesin SMIT19147 TCMID_I_30823 itcm_i_20297 20298 Gloeosteretriol SMIT15605 TCMID_I_8580 itcm_i_20298 20299 Tryptanthrin SMIT00359 TCMID_I_23223 MOL001808 itcm_i_20299 20300 14-Deoxy-11-Oxo-Andrographolide SMIT00350 TCMID_I_5199 MOL008203 itcm_i_20300 20301 Tubulosine SMIT18106 TCMID_I_22082 itcm_i_20301 20302 Andrographiside SMIT14286 TCMID_I_1158 itcm_i_20302 20305 3-Hydroxy-25-Norfriedel-3,1(10)-Dien-2-One-30-Oic Acid SMIT00890 TCMID_I_31241 MOL002238 itcm_i_20305 20306 Sophoranochromene SMIT01622 TCMID_I_20079 itcm_i_20306 20307 Cimiside E SMIT00839 TCMID_I_3672 MOL012067 itcm_i_20307 20309 Asiaticoside B SMIT14393 TCMID_I_1855 itcm_i_20309 20313 Dihydromelilotoside SMIT15081 TCMID_I_5664 itcm_i_20313 20314 Galloylpaeoniflorin SMIT00131 TCMID_I_23564 MOL001932 itcm_i_20314 20315 2-Methyl-5-Propyl -Nonane SMIT01125 TCMID_I_14685 MOL004916 itcm_i_20315 20316 Isobetanin SMIT00654 TCMID_I_11249 MOL006661 itcm_i_20316 20317 Proanthocyanidin B2 SMIT17307 TCMID_I_17855 itcm_i_20317 20318 1,1'-Bicyclohexyl SMIT14466 TCMID_I_2353 itcm_i_20318 20319 1-Octacosanol SMIT16963 TCMID_I_15925 itcm_i_20319 20321 (E)-9-Isopropyl-6-Methyl-5,9-Decadiene-2-One SMIT01173 TCMID_I_11624 MOL008941 itcm_i_20321 20324 Germacrone SMIT00095 TCMID_I_23833 MOL001163|MOL010729 itcm_i_20324 20326 Stigmastanol SMIT17795 TCMID_I_20341 itcm_i_20326 20327 Retinol SMIT17437 TCMID_I_18641 itcm_i_20327 20328 2-Hydroxyanthraquinone SMIT01175 TCMID_I_9791 MOL009516 itcm_i_20328 20329 Kuraramine SMIT16208 TCMID_I_12336 itcm_i_20329 20330 Multiradiatin SMIT16786 TCMID_I_15065 itcm_i_20330 20333 Kaempferol-3-Diglucoside-7-Glucoside SMIT00983 TCMID_I_12039 MOL011955 itcm_i_20333 20340 Chrysosplenol D SMIT14665 TCMID_I_3624 itcm_i_20340 20341 Isomaltose SMIT16046 TCMID_I_11520 itcm_i_20341 20343 Octanol SMIT00098 TCMID_I_15967 MOL001285 itcm_i_20343 20344 Furaldehyde SMIT02050 TCMID_I_24212 itcm_i_20344 20345 Simalikalactone D SMIT17714 TCMID_I_19884 itcm_i_20345 20346 Chelilutine SMIT00464 TCMID_I_3507 MOL001482 itcm_i_20346 20347 Rosmarinine SMIT17498 TCMID_I_18911 itcm_i_20347 20348 Methyl Ganoderate Ap SMIT16626 TCMID_I_14449 itcm_i_20348 20350 Lupeol SMIT00033 TCMID_I_13091 MOL000356|MOL001091 itcm_i_20350 20351 Eriodictyol SMIT00595 TCMID_I_7277 MOL005190 itcm_i_20351 20356 Scabroside SMIT17619 TCMID_I_19433 itcm_i_20356 20358 Juglone SMIT00289 TCMID_I_11900 MOL009115 itcm_i_20358 20359 Echinatine SMIT15218 TCMID_I_6685 itcm_i_20359 20363 Beta-Amyrin Acetate SMIT02281 TCMID_I_24760 itcm_i_20363 20365 Piperitone Oxide SMIT01573 TCMID_I_17443 itcm_i_20365 20367 5'-Methoxy Dehydrodiisoeugenol SMIT19340 TCMID_I_31535 itcm_i_20367 20368 (+)-Catechin SMIT00402 TCMID_I_3308 MOL000492 itcm_i_20368 20370 Chrysoeriol SMIT01332 TCMID_I_3602 itcm_i_20370 20371 1,4,7-Tridecatriene SMIT17989 TCMID_I_21600 itcm_i_20371 20374 Aconine SMIT18380 TCMID_I_23512 itcm_i_20374 20375 N-Tridecane SMIT01650 TCMID_I_21594 itcm_i_20375 20376 Complanatuside SMIT00290 TCMID_I_3949 MOL009293 itcm_i_20376 20378 Santene SMIT17582 TCMID_I_19294 itcm_i_20378 20381 Mesityl Oxide SMIT16471 TCMID_I_13793 itcm_i_20381 20385 4-Methyl-3-Penten-2-One SMIT02105 TCMID_I_24352 itcm_i_20385 20386 Vitexin Xyloside SMIT00299 TCMID_I_23819 MOL009764 itcm_i_20386 20387 2-Hydroxymethylanthraquinone SMIT01060 TCMID_I_10467 MOL003427 itcm_i_20387 20388 Pendulone SMIT17123 TCMID_I_16791 itcm_i_20388 20389 3-Methyl-6,7,8-Trihydropyrrolo[1,2-A]Pyrimidin-2-One SMIT16730 TCMID_I_14766 itcm_i_20389 20390 3,4-Dihydroxyphenylethyl Alcohol Glucoside SMIT00926 TCMID_I_6080 MOL005198 itcm_i_20390 20393 Neocembrene SMIT16820 TCMID_I_15352 itcm_i_20393 20395 Zingiberone SMIT18432 TCMID_I_23763 itcm_i_20395 20398 Notracheloside SMIT01048 TCMID_I_15800 MOL007575 itcm_i_20398 20399 Linalyl Oxide SMIT16303 TCMID_I_12847 itcm_i_20399 20401 Gossypol SMIT15675 TCMID_I_8966 itcm_i_20401 20409 11-Hydroxyrankinidine SMIT01195 TCMID_I_10670 MOL008411 itcm_i_20409 20410 Grifolin SMIT15680 TCMID_I_9009 itcm_i_20410 20411 Triptolide SMIT00526 TCMID_I_21995 MOL003187 itcm_i_20411 20413 Catalase SMIT18489 TCMID_I_23988 itcm_i_20413 20414 Beta-Aminobutyric Acid SMIT01847 TCMID_I_23660 itcm_i_20414 20416 Cucurbitacin B SMIT00503 TCMID_I_4316 MOL002440 itcm_i_20416 20417 Gliadin SMIT00799 TCMID_I_24932 MOL010848 itcm_i_20417 20418 Hesperidin Methyl Chalcone SMIT18336 TCMID_I_23332 itcm_i_20418 20424 Suffruticoside C SMIT17820 TCMID_I_20437 itcm_i_20424 20429 Fritillaziebinol SMIT00728 TCMID_I_7957 MOL008399 itcm_i_20429 20431 Diffractaic Acid SMIT19170 TCMID_I_30912 itcm_i_20431 20432 Jasmone SMIT16108 TCMID_I_11821 itcm_i_20432 20433 Isorhamnetin,3-O-Rutinoside SMIT01069 TCMID_I_11666 MOL001424 itcm_i_20433 20436 Bruceoside E SMIT02306 TCMID_I_24828 itcm_i_20436 20437 1-Methyl-2-Dodecyl-4-(1H)-Quinolone SMIT19359 TCMID_I_31597 itcm_i_20437 20438 Gomisin A SMIT15663 TCMID_I_8905 itcm_i_20438 20443 Hyperforin SMIT00534 TCMID_I_10882 MOL003347 itcm_i_20443 20444 Exoticin SMIT15373 TCMID_I_7695 itcm_i_20444 20445 Aurantioobtusin SMIT14429 TCMID_I_2008 itcm_i_20445 20447 Lindleyin SMIT16311 TCMID_I_12870 itcm_i_20447 20448 Tetrahydropiperic Acid SMIT01159 TCMID_I_32026 MOL000784 itcm_i_20448 20450 2,4-Dimethylphenol SMIT01963 TCMID_I_23973 itcm_i_20450 20452 Homochelidonine SMIT15772 TCMID_I_9599 itcm_i_20452 20453 Stachydrine SMIT00046 TCMID_I_20238 MOL000447 itcm_i_20453 20455 Methyl Oleanolate SMIT16688 TCMID_I_14626 itcm_i_20455 20456 7-Methylthioheptanenitrile SMIT16723 TCMID_I_14752 itcm_i_20456 20459 Aminozide SMIT14269 TCMID_I_1064 itcm_i_20459 20461 Astragaloside Vii SMIT14411 TCMID_I_1942 itcm_i_20461 20462 Harmine SMIT01439 TCMID_I_9234 itcm_i_20462 20463 6-O-Galloyl-D-Glucose SMIT01234 TCMID_I_8108 MOL007300 itcm_i_20463 20464 Phenanthrene SMIT01913 TCMID_I_23852 itcm_i_20464 20465 Paravallarine SMIT17110 TCMID_I_16647 itcm_i_20465 20467 Thalrugosine SMIT17933 TCMID_I_21254 itcm_i_20467 20473 Leachianone G SMIT16261 TCMID_I_12592 itcm_i_20473 20475 Beta-Elemene SMIT00086 TCMID_I_23279 MOL000908 itcm_i_20475 20477 Gmelofuran SMIT00781 TCMID_I_8862 MOL010509 itcm_i_20477 20478 3-Phenyldodecane SMIT00811 TCMID_I_17092 MOL011461 itcm_i_20478 20479 Isopulegone SMIT00616 TCMID_I_11636 MOL005749|MOL007496 itcm_i_20479 20480 Girinimbine SMIT15596 TCMID_I_8455 itcm_i_20480 20481 Galloyl-L-Epigallocatechol SMIT19193 TCMID_I_30998 itcm_i_20481 20483 Lobelanidine SMIT00319 TCMID_I_12931 MOL012207 itcm_i_20483 20484 4-Methyl-1,2-Benzenediamine SMIT02003 TCMID_I_24086 itcm_i_20484 20486 Marmesinin SMIT00834 TCMID_I_13565 MOL011973 itcm_i_20486 20487 Veratramine SMIT18159 TCMID_I_22370 itcm_i_20487 20491 Cucurbic Acid SMIT19153 TCMID_I_30833 itcm_i_20491 20492 Croomionidine SMIT14799 TCMID_I_4264 itcm_i_20492 20495 Euphornin SMIT01812 TCMID_I_23582 itcm_i_20495 20497 Nor-Rubrofusarin SMIT00642 TCMID_I_15782 MOL006483 itcm_i_20497 20498 5-(3-Buten-1-Ynyl)-2,2'-Bithienyl SMIT14525 TCMID_I_2783 itcm_i_20498 20500 Erythratidine SMIT15307 TCMID_I_7330 itcm_i_20500 20501 Forsythin SMIT19054 TCMID_I_29370 itcm_i_20501 20503 Pinene SMIT02195 TCMID_I_24585 itcm_i_20503 20504 1,2-Dimethylbenzene SMIT15156 TCMID_I_6317 itcm_i_20504 20505 Boschnaloside SMIT14496 TCMID_I_2564 itcm_i_20505 20507 3-O-Methylellagic Acid 3'-O-Alpha-4''-O-Acetylrhamnopyranoside SMIT19360 TCMID_I_31598 itcm_i_20507 20509 Cycleanine SMIT00672 TCMID_I_4460 MOL006974 itcm_i_20509 20512 24-Methylenelophenol SMIT16610 TCMID_I_14381 itcm_i_20512 20513 Deoxyaconitine SMIT00155 TCMID_I_5148 MOL002416 itcm_i_20513 20514 Cylindrin SMIT00126 TCMID_I_4545 MOL001879 itcm_i_20514 20515 Diethylene Glycol Monobenzoate SMIT15051 TCMID_I_5500 itcm_i_20515 20516 Evodol SMIT01415 TCMID_I_7668 itcm_i_20516 20517 Corydamine SMIT14761 TCMID_I_4105 itcm_i_20517 20518 Indican SMIT00312 TCMID_I_24038 MOL011105 itcm_i_20518 20521 Zygacine SMIT18294 TCMID_I_23015 itcm_i_20521 20523 Decoyl Vanillylamide SMIT14931 TCMID_I_4857 itcm_i_20523 20524 Neopine SMIT16834 TCMID_I_15440 itcm_i_20524 20528 12Alpha-Hydroxyevodol SMIT01183 TCMID_I_31192 MOL003976 itcm_i_20528 20529 Neoisoliquiritin SMIT00585 TCMID_I_15406 MOL004943 itcm_i_20529 20532 Esculentoside D SMIT15314 TCMID_I_7370 itcm_i_20532 20533 Cyrtophylin SMIT01369 TCMID_I_4588 itcm_i_20533 20534 Maragenin Ii SMIT16433 TCMID_I_13539 itcm_i_20534 20537 Zaluzanin C SMIT18272 TCMID_I_22946 itcm_i_20537 20538 Kainic Acid SMIT00857 TCMID_I_23082 MOL013326 itcm_i_20538 20540 Brefeldin A SMIT14500 TCMID_I_2600 itcm_i_20540 20541 Platyphylline SMIT17265 TCMID_I_17532 itcm_i_20541 20542 Isorhamnetin-3-Arabinoglucoside SMIT01026 TCMID_I_11647 MOL011066 itcm_i_20542 20546 Gardendiol SMIT15506 TCMID_I_8226 itcm_i_20546 20550 Kushenol L SMIT16221 TCMID_I_12361 itcm_i_20550 20551 Diploptene SMIT01922 TCMID_I_23871 itcm_i_20551 20553 Dictamnine SMIT15046 TCMID_I_5444 itcm_i_20553 20554 Sophocarpine SMIT00185 TCMID_I_20061 MOL003627 itcm_i_20554 20557 Hexanol SMIT15750 TCMID_I_9513 itcm_i_20557 20558 Epifriedelanol SMIT00776 TCMID_I_6917 MOL010461 itcm_i_20558 20560 7-Demethoxytylophorine SMIT14978 TCMID_I_5054 itcm_i_20560 20563 Methyl Isoheptadecanoate SMIT01153 TCMID_I_7451 MOL010206 itcm_i_20563 20564 Biotin SMIT01298 TCMID_I_2395 itcm_i_20564 20566 Butin SMIT00174 TCMID_I_2785 MOL002975 itcm_i_20566 20567 Abruquinone C SMIT14105 TCMID_I_25 itcm_i_20567 20572 Belamcandol B SMIT14445 TCMID_I_2217 itcm_i_20572 20576 6''-O-P-Coumaroylgenipingentiobioside SMIT14780 TCMID_I_4160 itcm_i_20576 20578 7Beta,12-Dimethoxy-8,11,13-Abietatrien-11-Ol SMIT00916 TCMID_I_25856 MOL008141 itcm_i_20578 20581 Evodin SMIT01990 TCMID_I_24046 itcm_i_20581 20584 Isolinderoxide SMIT00357 TCMID_I_11492 MOL010906 itcm_i_20584 20586 Neojiangyouaconitine SMIT01218 TCMID_I_15410 MOL002400 itcm_i_20586 20587 Heptanal SMIT15727 TCMID_I_9406 itcm_i_20587 20589 Homoarbutin SMIT15769 TCMID_I_9593 itcm_i_20589 20590 Ningposide B SMIT16865 TCMID_I_15610 itcm_i_20590 20591 4Alpha-Methyl-24-Ethylcholesta-7,24-Dienol SMIT00869 TCMID_I_31620 MOL009642 itcm_i_20591 20593 Linarionoside A SMIT16305 TCMID_I_12850 itcm_i_20593 20594 3-Methoxy Pyridine SMIT19350 TCMID_I_31578 itcm_i_20594 20595 Isoallylbenzene SMIT19271 TCMID_I_31324 itcm_i_20595 20598 Eicosane SMIT01392 TCMID_I_6719 itcm_i_20598 20600 Dillapiol SMIT15144 TCMID_I_6192 itcm_i_20600 20601 Panose SMIT17105 TCMID_I_16607 itcm_i_20601 20602 Divostroside SMIT15200 TCMID_I_6531 itcm_i_20602 20603 Acinospesigenin A SMIT14170 TCMID_I_546 itcm_i_20603 20604 5-Methoxyfuraldehyde SMIT16499 TCMID_I_13924 itcm_i_20604 20611 Triacontanol SMIT00075 TCMID_I_24172 MOL000769 itcm_i_20611 20612 Alpha-Amyrin SMIT00056 TCMID_I_23232 MOL000520 itcm_i_20612 20614 12-O-Tigloylphorbol-13-(2-Methylbutyrate) SMIT17945 TCMID_I_21366 itcm_i_20614 20618 11Alpha-Methoxysaikosaponin F SMIT01053 TCMID_I_25535 MOL011695 itcm_i_20618 20620 Proline SMIT17319 TCMID_I_17891 itcm_i_20620 20621 5-Hydroxy-6,7,3',4',5'-Pentamethoxyflavone SMIT15897 TCMID_I_10595 itcm_i_20621 20622 Paulownin SMIT00825 TCMID_I_16722 MOL011922 itcm_i_20622 20623 Rolliniastatin 1 SMIT17491 TCMID_I_18884 itcm_i_20623 20625 Limonen SMIT02437 TCMID_I_25146 itcm_i_20625 20627 Cyclododecanone SMIT14847 TCMID_I_4488 itcm_i_20627 20628 Pyrethrin I SMIT17384 TCMID_I_18241 itcm_i_20628 20633 1,6-Dihydroxy-2-Methoxyanthraquinone SMIT00966 TCMID_I_5960 MOL009499 itcm_i_20633 20637 Dopa SMIT15207 TCMID_I_6557 itcm_i_20637 20638 Hexanoic Acid SMIT00483 TCMID_I_23052 MOL002046 itcm_i_20638 20640 Juzirine SMIT16136 TCMID_I_11986 itcm_i_20640 20641 Verbenone SMIT01657 TCMID_I_22383 itcm_i_20641 20646 5-Hydroxy-7,2',6'-Trimethoxyflavone SMIT15922 TCMID_I_10794 itcm_i_20646 20648 1-Phenylhexane SMIT17185 TCMID_I_17110 itcm_i_20648 20649 Phellatin SMIT17161 TCMID_I_17043 itcm_i_20649 20650 Orientin SMIT00199 TCMID_I_16185 MOL004178 itcm_i_20650 20651 Acetylcholine SMIT00692 TCMID_I_351 MOL007355 itcm_i_20651 20652 Peduneuloside SMIT19412 TCMID_I_31763 itcm_i_20652 20655 Rhododendrol SMIT17463 TCMID_I_18781 itcm_i_20655 20657 Dehydrofalcarinol SMIT01373 TCMID_I_4913 itcm_i_20657 20660 2''-O-Feruloylaloesin SMIT15393 TCMID_I_7770 itcm_i_20660 20661 4,4'-Methylene Bis[2,3,5,6-Tetramethyl Phenol] SMIT16602 TCMID_I_14342 itcm_i_20661 20664 Isosilybin A SMIT16083 TCMID_I_11711 itcm_i_20664 20666 Thalifendine SMIT00248 TCMID_I_21238 MOL006422 itcm_i_20666 20672 Sophoraisoflavanone,A SMIT01192 TCMID_I_20077 MOL006647 itcm_i_20672 20674 Methyl 2-Hydroxy-3,4-Dimethoxybenzoate SMIT00872 TCMID_I_14494 MOL002992 itcm_i_20674 20675 Laminine SMIT00305 TCMID_I_12452 MOL010619 itcm_i_20675 20677 Ginsenoside-Rd SMIT18947 TCMID_I_25713 itcm_i_20677 20680 3,4-Dimethylbenzoic Acid SMIT18983 TCMID_I_25842 itcm_i_20680 20681 Isolinderalactone SMIT16042 TCMID_I_11491 itcm_i_20681 20683 Gardnerilin A SMIT15510 TCMID_I_8231 itcm_i_20683 20684 L-Homoserine SMIT15781 TCMID_I_9619 itcm_i_20684 20690 4-Methoxy-1,2-Benzodioxole SMIT01090 TCMID_I_13842 MOL005492 itcm_i_20690 20691 Gentiopicroside Tetraacetate SMIT01058 TCMID_I_8304 MOL003169 itcm_i_20691 20693 Panaxydol SMIT00699 TCMID_I_16585 MOL007501 itcm_i_20693 20696 Sendanone Acetate SMIT17663 TCMID_I_19690 itcm_i_20696 20697 1-Heptadecanol SMIT15720 TCMID_I_9378 itcm_i_20697 20698 Tuberostemonone SMIT00757 TCMID_I_22073 MOL009370 itcm_i_20698 20701 Kalopanax Saponin C SMIT16158 TCMID_I_12114 itcm_i_20701 20708 Chavicine SMIT14628 TCMID_I_3487 itcm_i_20708 20709 Ajoene SMIT01258 TCMID_I_785 itcm_i_20709 20710 Magnococline SMIT16409 TCMID_I_13365 itcm_i_20710 20712 Neoxanthin SMIT00631 TCMID_I_15468 MOL006220 itcm_i_20712 20715 2-Methoxyphenol SMIT18688 TCMID_I_24759 itcm_i_20715 20716 Alisol E 23-Acetate SMIT14231 TCMID_I_897 itcm_i_20716 20719 Allyl Methyl Trisulfide SMIT14249 TCMID_I_952 itcm_i_20719 20722 14(Alpha-Methyl Butyryl)-2E,8Z,10E-Atractylentriol SMIT18890 TCMID_I_25521 itcm_i_20722 20723 Tetrahydroharmine SMIT17898 TCMID_I_21054 itcm_i_20723 20725 Alloimperatorin SMIT14240 TCMID_I_933 itcm_i_20725 20726 Argininyl-Fructosyl-Glucose SMIT01073 TCMID_I_1674 MOL005311 itcm_i_20726 20729 Lycine SMIT18419 TCMID_I_23713 itcm_i_20729 20731 Hamamelitannin SMIT15699 TCMID_I_9201 itcm_i_20731 20732 Heteratisine SMIT15740 TCMID_I_9458 itcm_i_20732 20733 Eckol SMIT00788 TCMID_I_6699 MOL010616 itcm_i_20733 20734 Chrysanthemol SMIT14655 TCMID_I_3595 itcm_i_20734 20736 Pseudobrucine SMIT01584 TCMID_I_18007 itcm_i_20736 20737 Methylcinnamate SMIT01036 TCMID_I_7429 MOL000249 itcm_i_20737 20739 8-Methyl-10-Hydroxylycoctonine SMIT16645 TCMID_I_14505 itcm_i_20739 20740 Curzerenone SMIT01362 TCMID_I_4415 itcm_i_20740 20741 Vitexicarpin SMIT19547 TCMID_I_32221 itcm_i_20741 20745 Lachnophyllol Acetate SMIT01200 TCMID_I_12425 MOL010467 itcm_i_20745 20746 Dipterocarpol SMIT00664 TCMID_I_6501 MOL006865 itcm_i_20746 20747 Dibutyl Phthalate SMIT01379 TCMID_I_5403 itcm_i_20747 20749 Normacusine B SMIT16919 TCMID_I_15766 itcm_i_20749 20753 Sesamolin SMIT00770 TCMID_I_19765 MOL009834 itcm_i_20753 20755 Protocatechuic Acid-3-Glucoside SMIT01013 TCMID_I_31848 MOL000557 itcm_i_20755 20756 (S)-Serine SMIT17681 TCMID_I_19744 itcm_i_20756 20761 Smiglaside A SMIT17736 TCMID_I_20004 itcm_i_20761 20762 16-Hydroxycolubrine (Beta) SMIT01086 TCMID_I_31170 MOL003408 itcm_i_20762 20765 Vincristine SMIT18173 TCMID_I_22481 itcm_i_20765 20767 Fenfangjine A SMIT15389 TCMID_I_7752 itcm_i_20767 20770 Friedelan-3-One SMIT15417 TCMID_I_7950 itcm_i_20770 20773 Undecanal SMIT00609 TCMID_I_23144 MOL005577 itcm_i_20773 20777 Genkwadaphnin SMIT00230 TCMID_I_8286 MOL005581 itcm_i_20777 20778 Coprine SMIT14748 TCMID_I_4030 itcm_i_20778 20779 Sesartemin SMIT17684 TCMID_I_19768 itcm_i_20779 20782 Arundoin SMIT01278 TCMID_I_1823 itcm_i_20782 20783 Norisocorydine SMIT16912 TCMID_I_15754 itcm_i_20783 20785 Deoxyandrographolide SMIT00377 TCMID_I_5151 MOL002395 itcm_i_20785 20786 Vanillin Acetate SMIT18154 TCMID_I_22321 itcm_i_20786 20787 N-Methylplatydesmin SMIT16699 TCMID_I_14674 itcm_i_20787 20788 Lactiflorasyne SMIT16235 TCMID_I_12432 itcm_i_20788 20789 Vulgaxanthin I SMIT18206 TCMID_I_22607 itcm_i_20789 20790 3-O-Acetyl-2-O-(P-Hydroxycinnamoyl)-Alpha-L-Rhamnose SMIT19034 TCMID_I_26094 itcm_i_20790 20792 Thalcimine SMIT17926 TCMID_I_21218 itcm_i_20792 20793 Cannabichromene SMIT14568 TCMID_I_3077 itcm_i_20793 20794 Monocrotaline SMIT16753 TCMID_I_14915 itcm_i_20794 20795 Maackiain SMIT16383 TCMID_I_13274 itcm_i_20795 20797 Ipolamiide SMIT15961 TCMID_I_11125 itcm_i_20797 20807 Machilol SMIT01856 TCMID_I_23684 itcm_i_20807 20810 Delta-Cadinene SMIT19047 TCMID_I_28252 itcm_i_20810 20812 Genipin SMIT00116 TCMID_I_8272 MOL001648 itcm_i_20812 20813 Phosphatidylinositol SMIT00265 TCMID_I_25184 MOL007349|MOL008248|MOL011430 itcm_i_20813 20814 Saussureamine B SMIT17615 TCMID_I_19408 itcm_i_20814 20815 Tyr-Gly SMIT02024 TCMID_I_24142 itcm_i_20815 20818 Piperettine SMIT17245 TCMID_I_17435 itcm_i_20818 20821 N-Methylmescaline SMIT16672 TCMID_I_14575 itcm_i_20821 20822 Kushenin SMIT00650 TCMID_I_12349 MOL006613 itcm_i_20822 20823 Sphaelactone A SMIT17772 TCMID_I_20133 itcm_i_20823 20824 Matsutake Alcohol SMIT16442 TCMID_I_13601 itcm_i_20824 20826 Norpseudoephedrine SMIT18428 TCMID_I_23736 itcm_i_20826 20827 Asaronaldehyde SMIT02221 TCMID_I_24637 itcm_i_20827 20828 Isokurarinone SMIT00645 TCMID_I_11471 MOL006602 itcm_i_20828 20829 Isogosferol SMIT00537 TCMID_I_11442 MOL003617 itcm_i_20829 20831 4-Ethylresorcinol SMIT15344 TCMID_I_7476 itcm_i_20831 20832 (24R)-4Alpha-Methyl-24-Ethylcholesta-7,25-Dien-3Beta-Ylacetate SMIT01106 TCMID_I_31621 MOL009612 itcm_i_20832 20834 Heptadeca-1-En-4,6-Dihy-3,9-Diol SMIT19222 TCMID_I_31077 itcm_i_20834 20836 Isosativan SMIT00405 TCMID_I_11693 MOL000509 itcm_i_20836 20837 Curzerene SMIT00092 TCMID_I_4414 MOL001112|MOL004258 itcm_i_20837 20838 Fenchyl Alcohol SMIT15388 TCMID_I_7751 itcm_i_20838 20839 Kadsurenin L SMIT16141 TCMID_I_12005 itcm_i_20839 20841 Diallyl Tetrasulfide SMIT15015 TCMID_I_5348 itcm_i_20841 20842 Rottlerin SMIT17499 TCMID_I_18925 itcm_i_20842 20844 Licofuranocoumarin SMIT16282 TCMID_I_12771 itcm_i_20844 20845 Pinocamphone SMIT01798 TCMID_I_23546 itcm_i_20845 20847 Macrophylloside D SMIT16399 TCMID_I_13317 itcm_i_20847 20848 Allyl Monosulfide SMIT14250 TCMID_I_953 itcm_i_20848 20849 Pronuciferine SMIT17320 TCMID_I_17895 itcm_i_20849 20850 1,8-Heptadecadiene-4,6-Diyne-3,10-Diol SMIT15718 TCMID_I_9374 itcm_i_20850 20851 Peonol SMIT18384 TCMID_I_23530 itcm_i_20851 20853 Nonadecanoic Acid SMIT18692 TCMID_I_24770 itcm_i_20853 20854 Beta-Methyl-D-Glucoside SMIT19366 TCMID_I_31626 itcm_i_20854 20855 Disenecionyl Cis-Khellactone SMIT18975 TCMID_I_25817 itcm_i_20855 20856 Zivulgarin SMIT00468 TCMID_I_22991 MOL001544 itcm_i_20856 20857 Desgalactotigonin SMIT01002 TCMID_I_4869 MOL007361 itcm_i_20857 20858 2,5-Dimethyl-7-Hydroxy Chromone SMIT15168 TCMID_I_6359 itcm_i_20858 20859 Demethylwedelolactone-7-Glucoside SMIT00995 TCMID_I_5101 MOL003377 itcm_i_20859 20860 Bergaptol SMIT00617 TCMID_I_2310 MOL005785 itcm_i_20860 20861 (-)-Bonyl Ferulate SMIT14493 TCMID_I_2545 itcm_i_20861 20862 Nicotiflorin SMIT00514 TCMID_I_15516 MOL002693 itcm_i_20862 20863 Butylphthalide SMIT18312 TCMID_I_23156 itcm_i_20863 20865 Procyanidin B2 SMIT00687 TCMID_I_23215 MOL007283 itcm_i_20865 20867 2-Tridecanone SMIT17985 TCMID_I_21596 itcm_i_20867 20870 1-Tridecene SMIT02254 TCMID_I_24707 itcm_i_20870 20871 Caproaldehyde SMIT18743 TCMID_I_24977 itcm_i_20871 20876 Dryobalanone SMIT01387 TCMID_I_6609 itcm_i_20876 20877 Corynoxine B SMIT14765 TCMID_I_4120 itcm_i_20877 20878 Hesperetin-5-Glucoside SMIT01176 TCMID_I_9456 MOL011845 itcm_i_20878 20882 7Alpha-Hydroxyconessine SMIT01145 TCMID_I_31171 MOL003439 itcm_i_20882 20884 (E,Z,E)-7-Hydroxymethyl-3,11,15-Trimethyl-2,6,10,14-Hexadecatetraen-1-Ol SMIT19258 TCMID_I_31239 itcm_i_20884 20886 Corytuberine SMIT14767 TCMID_I_4123 itcm_i_20886 20887 Herculin SMIT15734 TCMID_I_9427 itcm_i_20887 20894 2-Methyl-1,2,3,4-Tetrahydro-Beta-Carboline SMIT19379 TCMID_I_31679 itcm_i_20894 20895 (2E)-2-Ethyl-2-Nonacosenal SMIT19180 TCMID_I_30936 itcm_i_20895 20896 Kushenol H SMIT16217 TCMID_I_12357 itcm_i_20896 20897 Ginsenoside-La SMIT19213 TCMID_I_31037 itcm_i_20897 20898 Shikonin SMIT01617 TCMID_I_19804 itcm_i_20898 20900 Tigogenin SMIT00205 TCMID_I_21367 MOL004495|MOL008581 itcm_i_20900 20903 Zanthobungeanine SMIT18273 TCMID_I_22950 itcm_i_20903 20906 (-)-Epicatechin-3-O-Gallate SMIT18968 TCMID_I_25803 itcm_i_20906 20907 Pseudoephedrine SMIT18578 TCMID_I_24296 itcm_i_20907 20910 Chrysophanol Glucoside SMIT01161 TCMID_I_30777 MOL002244 itcm_i_20910 20913 8-Isopentenyl-Kaempferol SMIT01120 TCMID_I_11585 MOL003542 itcm_i_20913 20914 Benzyl Benzoate SMIT01294 TCMID_I_2280 itcm_i_20914 20920 Isocarthamidin SMIT01863 TCMID_I_23706 itcm_i_20920 20921 5Alpha-Hydroxy-2Alpha-(Alpha-Methylbutyryl)-Oxy-7Beta,9Alpha,10Beta-Triacetoxy-4(20),11-Taxadiene SMIT00866 TCMID_I_31229 MOL009529 itcm_i_20921 20922 O-Cresol SMIT00203 TCMID_I_4232 MOL004479 itcm_i_20922 20923 1-Methyl-2-[(Z)-6-Pentadecenyl]-4(1H)-Quinolone SMIT16691 TCMID_I_14649 itcm_i_20923 20932 Macrophylloside C SMIT16398 TCMID_I_13316 itcm_i_20932 20933 Mesuafenol SMIT19334 TCMID_I_31517 itcm_i_20933 20935 N-Hexadecane SMIT18472 TCMID_I_23931 itcm_i_20935 20936 Saikogenin E SMIT17530 TCMID_I_19118 itcm_i_20936 20945 Tetraacetylbrazilin SMIT17883 TCMID_I_21017 itcm_i_20945 20948 Trans-Alpha-Bergamotene SMIT02006 TCMID_I_24102 itcm_i_20948 20950 4'-Prenyloxyresveratrol SMIT17303 TCMID_I_17827 itcm_i_20950 20960 Cerotic Acid SMIT01840 TCMID_I_23644 itcm_i_20960 20962 Glycerol SMIT15643 TCMID_I_8807 itcm_i_20962 20964 Alpha-Acoradiene SMIT19029 TCMID_I_26086 itcm_i_20964 20967 Solanidine SMIT17745 TCMID_I_20040 itcm_i_20967 20969 Withaferin A SMIT18226 TCMID_I_22684 itcm_i_20969 20970 Neokadsuranic Acid A SMIT01238 TCMID_I_25422 MOL009217 itcm_i_20970 20971 Porphyroxine SMIT19443 TCMID_I_31831 itcm_i_20971 20972 Alpha-Phellandrene SMIT02359 TCMID_I_24956 itcm_i_20972 20974 Ent-Kaur-15-En-17-Ol SMIT00767 TCMID_I_12177 MOL009581 itcm_i_20974 20976 Isopimpinellin SMIT00182 TCMID_I_11598 MOL003561|MOL011746 itcm_i_20976 20977 Lineolone SMIT00611 TCMID_I_12874 MOL005621 itcm_i_20977 20982 Campesterol SMIT00047 TCMID_I_3040 MOL000458|MOL000493|MOL005438|MOL012254 itcm_i_20982 20984 Corycavine SMIT00733 TCMID_I_4099 MOL008634 itcm_i_20984 20986 Hastatoside SMIT00742 TCMID_I_9243 MOL008756 itcm_i_20986 20998 Tetrandrine SMIT00150 TCMID_I_21190 MOL002343 itcm_i_20998 20999 Pinoresinol Dimethyl Ether SMIT17233 TCMID_I_17400 itcm_i_20999 21002 Triptofordin E SMIT18068 TCMID_I_21988 itcm_i_21002 21004 Loganic,Acid SMIT01136 TCMID_I_12943 MOL000637 itcm_i_21004 21006 Colartin SMIT14728 TCMID_I_3908 itcm_i_21006 21007 Trans-Pinocarveol SMIT17229 TCMID_I_17387 itcm_i_21007 21008 Methyl Tormentate SMIT16726 TCMID_I_14757 itcm_i_21008 21009 N-Methylephedrine SMIT16613 TCMID_I_14388 itcm_i_21009 21010 Fenchone SMIT01419 TCMID_I_7750 itcm_i_21010 21015 Agarospirol SMIT00271 TCMID_I_706 MOL007538 itcm_i_21015 21016 D-Norpseudoephedrine SMIT16924 TCMID_I_15780 itcm_i_21016 21019 5,7,3',4'-Tetrahydroxy-6,8-Dimethoxy Flavone SMIT17903 TCMID_I_21079 itcm_i_21019 21020 Para-Aminophenol SMIT18906 TCMID_I_25585 itcm_i_21020 21021 2',7-Dihydroxy-4',5'-Dimethoxyisoflavone SMIT15105 TCMID_I_5833 itcm_i_21021 21022 14-Methyl-24-Methylene-Dihydromangiferodiol SMIT00922 TCMID_I_14586 MOL009155 itcm_i_21022 21025 Cepharamine SMIT00669 TCMID_I_3410 MOL006969 itcm_i_21025 21026 Cedrenol SMIT00566 TCMID_I_23897 MOL004658 itcm_i_21026 21028 Anthranol SMIT14322 TCMID_I_1365 itcm_i_21028 21034 5-Methyluracil SMIT16744 TCMID_I_14794 itcm_i_21034 21039 Saringosterol SMIT00787 TCMID_I_19352 MOL010615 itcm_i_21039 21040 Saikosaponin B1 SMIT01044 TCMID_I_30451 MOL004693 itcm_i_21040 21042 Isolariciresino SMIT01021 TCMID_I_11474 MOL006931 itcm_i_21042 21045 Coniferyl Cinnamate SMIT14743 TCMID_I_3986 itcm_i_21045 21049 Pabulenol SMIT17069 TCMID_I_16477 itcm_i_21049 21051 Chuanxiongzine SMIT14668 TCMID_I_3633 itcm_i_21051 21052 10-O-Acetylgeniposide SMIT14139 TCMID_I_397 itcm_i_21052 21054 Homoharringtonine SMIT15776 TCMID_I_9608 itcm_i_21054 21056 7-Hydroxy-5,8-Dimethoxyflavone SMIT15835 TCMID_I_10027 itcm_i_21056 21058 2-Furaldehyde SMIT01425 TCMID_I_8010 itcm_i_21058 21059 L-Tyrosine SMIT02152 TCMID_I_24474 itcm_i_21059 21065 Zhebeinone SMIT18278 TCMID_I_22979 itcm_i_21065 21066 Elemene SMIT18326 TCMID_I_23295 itcm_i_21066 21068 Suffruticosol A SMIT17822 TCMID_I_20439 itcm_i_21068 21069 Methionine Sulfoxide SMIT16475 TCMID_I_13817 itcm_i_21069 21072 Zingiberol SMIT00242 TCMID_I_23697 MOL006123 itcm_i_21072 21073 Eupatoroxin SMIT15359 TCMID_I_7593 itcm_i_21073 21074 Diosgenin SMIT00060 TCMID_I_6439 MOL000546 itcm_i_21074 21075 6-Methoxyl-2-Acetyl-3-Methyl-1,4-Naphthoquinone-8-O-Beta-D-Glucopyranoside SMIT01114 TCMID_I_31556 MOL004446 itcm_i_21075 21076 N-Octacosane SMIT01781 TCMID_I_23508 itcm_i_21076 21077 Methyl 6-O-Digalloyl-Beta-D-Glucopyranoside (Ii) SMIT19354 TCMID_I_31587 itcm_i_21077 21079 Monoammonium Glycyrrhizinate SMIT01689 TCMID_I_23259 itcm_i_21079 21084 Methyl Caprylate SMIT16553 TCMID_I_14208 itcm_i_21084 21087 Stenine SMIT01628 TCMID_I_20293 itcm_i_21087 21088 N-Octanal SMIT01995 TCMID_I_24058 itcm_i_21088 21089 Tricyclodehydroisohumulone SMIT17978 TCMID_I_21583 itcm_i_21089 21091 Dehydrocorydaline SMIT00556 TCMID_I_4888 MOL004204 itcm_i_21091 21093 Sorbitol SMIT00634 TCMID_I_23090 MOL006356 itcm_i_21093 21097 2-Methylcyclopentanone SMIT16577 TCMID_I_14268 itcm_i_21097 21098 Ampelopsin SMIT00329 TCMID_I_1074 MOL013374 itcm_i_21098 21099 Cirsilneol SMIT00374 TCMID_I_3741 MOL005714 itcm_i_21099 21100 Pfaffic Acid SMIT19416 TCMID_I_31775 itcm_i_21100 21103 Threo-5-N-Pentyl-4-Hydroxy Tetrahydrofuran-2-One SMIT17141 TCMID_I_16883 itcm_i_21103 21106 Trans-Beta-Farnesene SMIT02426 TCMID_I_25127 itcm_i_21106 21107 Sec-Butyl Isothiocyanate SMIT14537 TCMID_I_2799 itcm_i_21107 21109 Molecule_name SYMMAP_id TCMID_I_TCMID_id TCMSP_id itcm_i_21109 21110 Erythritol SMIT01402 TCMID_I_7333 itcm_i_21110 21111 10-Nonacosanol SMIT00482 TCMID_I_15655 MOL002013 itcm_i_21111 21112 Cadaverine SMIT14544 TCMID_I_2845 itcm_i_21112 21114 Neoalisol SMIT16819 TCMID_I_15328 itcm_i_21114 21115 Kurarainone SMIT01191 TCMID_I_12340 MOL006607 itcm_i_21115 21118 Mono-P-Coumaroyl Glyceride SMIT00722 TCMID_I_14914 MOL007913 itcm_i_21118 21119 Rose Oxide SMIT17496 TCMID_I_18905 itcm_i_21119 21120 Ginsenoside F1 SMIT15559 TCMID_I_8409 itcm_i_21120 21122 3',4'-Dihydroxywogonin SMIT18991 TCMID_I_25864 itcm_i_21122 21124 Phenylpropyl Cinnamate SMIT17189 TCMID_I_17119 itcm_i_21124 21126 Elymoclavine SMIT00599 TCMID_I_6764 MOL005267 itcm_i_21126 21128 Muscarine SMIT18317 TCMID_I_23189 itcm_i_21128 21130 Valerenic Acid SMIT19538 TCMID_I_32187 itcm_i_21130 21131 Benzyl Cyanide SMIT02384 TCMID_I_25024 itcm_i_21131 21132 Myoinositol SMIT01697 TCMID_I_23297 itcm_i_21132 21133 Glyeurysaponin SMIT15656 TCMID_I_8846 itcm_i_21133 21134 Lanosterol SMIT16241 TCMID_I_12483 itcm_i_21134 21135 Methyl-1Propenyl Thiosulfinate SMIT01209 TCMID_I_14682 MOL005657 itcm_i_21135 21136 Hernandifoline SMIT15737 TCMID_I_9441 itcm_i_21136 21137 Methyl Salicylate SMIT00072 TCMID_I_14710 MOL000719 itcm_i_21137 21142 Lonicerin SMIT01492 TCMID_I_12981 itcm_i_21142 21146 Citronellal SMIT01340 TCMID_I_3767 itcm_i_21146 21148 N-Methyl Tyramine-O-Alpha-L-Rhamnopyranoside SMIT19383 TCMID_I_31693 itcm_i_21148 21149 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One SMIT00883 TCMID_I_2466 MOL004312 itcm_i_21149 21150 Taraxasterol SMIT00196 TCMID_I_20688 MOL004085 itcm_i_21150 21151 Nonane SMIT00575 TCMID_I_23143 MOL004783 itcm_i_21151 21152 Celastrol SMIT14614 TCMID_I_3368 itcm_i_21152 21155 1-Hexadecene SMIT15746 TCMID_I_9492 itcm_i_21155 21156 Thebaine SMIT01643 TCMID_I_21276 itcm_i_21156 21158 Spicaledonine SMIT17774 TCMID_I_20141 itcm_i_21158 21159 Gelsamydine SMIT15514 TCMID_I_8251 itcm_i_21159 21160 Tectorigenin SMIT00190 TCMID_I_20885 MOL003767 itcm_i_21160 21161 Neokadsuranic Acid C SMIT01239 TCMID_I_25422 MOL009219 itcm_i_21161 21166 Alisol E 24-Acetate SMIT14232 TCMID_I_898 itcm_i_21166 21167 Isostrychnine SMIT16087 TCMID_I_11718 itcm_i_21167 21168 Sericoside SMIT00657 TCMID_I_19743 MOL006773 itcm_i_21168 21172 9-Hydroxyglabratolide SMIT01187 TCMID_I_10147 MOL005574 itcm_i_21172 21173 Nor-Wogonin SMIT19395 TCMID_I_31728 itcm_i_21173 21174 5,7,2'-Trihydroxy-6-Methoxyflavone SMIT18019 TCMID_I_21759 itcm_i_21174 21175 Phytol SMIT00103 TCMID_I_17251 MOL001442 itcm_i_21175 21176 Trimethylamine SMIT18037 TCMID_I_21923 itcm_i_21176 21178 Perillaldehyde SMIT01562 TCMID_I_16917 itcm_i_21178 21179 3'-Hydroxymelanettin SMIT01222 TCMID_I_10374 MOL002958 itcm_i_21179 21180 Saroaspidin C SMIT17595 TCMID_I_19369 itcm_i_21180 21182 Ziyu Glycoside Ii SMIT18284 TCMID_I_22993 itcm_i_21182 21183 1-Dodecene SMIT18580 TCMID_I_24302 itcm_i_21183 21185 Asperuloside SMIT00715 TCMID_I_1892 MOL007785 itcm_i_21185 21187 Dimethyl Trisulfide SMIT15180 TCMID_I_6416 itcm_i_21187 21189 Sativol SMIT01610 TCMID_I_19380 itcm_i_21189 21190 Robinin SMIT00627 TCMID_I_18844 MOL006070|MOL011828 itcm_i_21190 21191 Sinalbin SMIT01723 TCMID_I_23373 itcm_i_21191 21192 D-Fenchone SMIT01825 TCMID_I_23605 itcm_i_21192 21194 3-Carboxy-4-Hydroxy-Phenoxy Glucoside SMIT00954 TCMID_I_3174 MOL002237 itcm_i_21194 21195 Bicyclogermacrene SMIT00448 TCMID_I_2352 MOL001184 itcm_i_21195 21198 Oleuropein SMIT00226 TCMID_I_16070 MOL005176 itcm_i_21198 21203 3,4-Dehydrolycopen-16-Al SMIT01127 TCMID_I_4943 MOL005486 itcm_i_21203 21204 Aesculetin SMIT14182 TCMID_I_663 itcm_i_21204 21205 Dichotomine A SMIT15032 TCMID_I_5421 itcm_i_21205 21206 3,4-Dicaffeoyl-5-(3-Hydroxy-3-Methyl) Glutaroyl Quinic Acid SMIT19165 TCMID_I_30901 itcm_i_21206 21207 Licoricesaponine K2 SMIT19305 TCMID_I_31439 itcm_i_21207 21210 Turanose SMIT18110 TCMID_I_22102 itcm_i_21210 21211 Irigenin SMIT00189 TCMID_I_11151 MOL003755 itcm_i_21211 21214 Verbenol SMIT18161 TCMID_I_22382 itcm_i_21214 21218 Methyl Calvatate SMIT00853 TCMID_I_14200 MOL013054 itcm_i_21218 21219 6-Paradol SMIT17109 TCMID_I_16638 itcm_i_21219 21221 Pegamine SMIT17118 TCMID_I_16756 itcm_i_21221 21222 L-Limonene SMIT16302 TCMID_I_12838 itcm_i_21222 21224 Tanshindiol A SMIT17849 TCMID_I_20663 itcm_i_21224 21229 Vitetrifolin C SMIT00829 TCMID_I_22554 MOL011929 itcm_i_21229 21230 Trans-Cinnamic Acid SMIT01669 TCMID_I_23114 itcm_i_21230 21234 Dodecanol SMIT15204 TCMID_I_6541 itcm_i_21234 21239 Sorbarin SMIT17763 TCMID_I_20086 itcm_i_21239 21241 Quercetin-3-O-Neohesperidoside SMIT17401 TCMID_I_18363 itcm_i_21241 21242 Creatine SMIT14793 TCMID_I_4221 itcm_i_21242 21244 Salonitenolide SMIT17546 TCMID_I_19179 itcm_i_21244 21245 Aloe-Emodin Dianthrone Diglucoside SMIT01801 TCMID_I_23550 itcm_i_21245 21248 Abrisapogenol J SMIT14101 TCMID_I_21 itcm_i_21248 21249 Linderene Acetate SMIT16309 TCMID_I_12866 itcm_i_21249 21250 Ephedradine B SMIT01396 TCMID_I_6812 itcm_i_21250 21254 Spathulenol SMIT00439 TCMID_I_20121 MOL001084|MOL003571|MOL004706|MOL010844 itcm_i_21254 21257 Ebeinone SMIT15212 TCMID_I_6660 itcm_i_21257 21258 Trans-Resveratrol SMIT18307 TCMID_I_23118 itcm_i_21258 21263 Licoricesaponine J2 SMIT19304 TCMID_I_31438 itcm_i_21263 21266 Gamabufogenin SMIT15449 TCMID_I_8120 itcm_i_21266 21267 Pseudotropine SMIT00818 TCMID_I_18058 MOL011529 itcm_i_21267 21268 Psoralenol SMIT17359 TCMID_I_18073 itcm_i_21268 21269 Liquoric Acid SMIT00578 TCMID_I_31455 MOL004850 itcm_i_21269 21270 Vitetrifolin A SMIT18196 TCMID_I_22552 itcm_i_21270 21273 Chrysophanein SMIT19136 TCMID_I_30774 itcm_i_21273 21275 Tryptamine SMIT18092 TCMID_I_22042 itcm_i_21275 21277 Glycyroside SMIT00582 TCMID_I_8839 MOL004917 itcm_i_21277 21278 5,7,2',6'-Tetrahydroxyflavone SMIT01037 TCMID_I_21098 MOL002925 itcm_i_21278 21279 Papaverine SMIT00257 TCMID_I_16611 MOL006980 itcm_i_21279 21281 5,6,7,3',4'-Pentahydroxy-3-Methoxyflavone SMIT17134 TCMID_I_16838 itcm_i_21281 21282 Tetrahydrocorysamine SMIT01227 TCMID_I_21046 MOL004231 itcm_i_21282 21284 Yuanhuapin SMIT00372 TCMID_I_22916 MOL005585 itcm_i_21284 21289 20(S)-Protopanaxadiol SMIT00600 TCMID_I_23271 MOL005285 itcm_i_21289 21290 Cannabidiolic Acid SMIT19038 TCMID_I_26676 itcm_i_21290 21293 Sargencuneside SMIT17590 TCMID_I_19351 itcm_i_21293 21300 Xanthoxylin SMIT18237 TCMID_I_22762 itcm_i_21300 21301 Anisodamine SMIT00605 TCMID_I_1287 MOL005409 itcm_i_21301 21303 5,7-Dihydroxy-6,8,2',3'-Tetramethoxyflavone SMIT15134 TCMID_I_6149 itcm_i_21303 21305 Valerosidatum SMIT18150 TCMID_I_22307 itcm_i_21305 21307 2-(Buta-1,3-Diynyl)-5-(4-Chloro-3-Hydroxybut-1-Ynyl) Thiophene SMIT00882 TCMID_I_2776 MOL003376 itcm_i_21307 21309 3-Methylnonane SMIT16682 TCMID_I_14613 itcm_i_21309 21313 Trans-4-Hydroxyproline SMIT15907 TCMID_I_10660 itcm_i_21313 21315 Delta7-Dehydrosophoramine SMIT01095 TCMID_I_25940 MOL002652 itcm_i_21315 21316 Sennoside SMIT02328 TCMID_I_24877 itcm_i_21316 21317 Diayangambin SMIT00438 TCMID_I_5377 MOL001033 itcm_i_21317 21318 1-Phenyl-1-Pentanone SMIT02372 TCMID_I_24986 itcm_i_21318 21322 Albanol A SMIT14219 TCMID_I_846 itcm_i_21322 21324 Heptadec-1,7,9-Trien-11,13,15-Triyne SMIT15724 TCMID_I_9389 itcm_i_21324 21326 Acetate SMIT18565 TCMID_I_24257 itcm_i_21326 21328 Lithospermic Acid SMIT00676 TCMID_I_23254 MOL007113|MOL008884 itcm_i_21328 21332 Danshensu SMIT00680 TCMID_I_4629 MOL007134 itcm_i_21332 21333 4-Hydroxycoumarin SMIT15827 TCMID_I_9942 itcm_i_21333 21335 Luteolin-4'-Beta-D-Glucoside SMIT18901 TCMID_I_25549 itcm_i_21335 21338 3-Methyl-2-(2-Pentenyl)-2-Cyclopenten-1-One SMIT16695 TCMID_I_14656 itcm_i_21338 21339 Vitamin B SMIT01678 TCMID_I_23193 itcm_i_21339 21342 5-Methoxypsoralen SMIT19348 TCMID_I_31576 itcm_i_21342 21345 11-Methoxyhumantenine SMIT16506 TCMID_I_13941 itcm_i_21345 21348 Methyl Propyl Disulfide SMIT16700 TCMID_I_14683 itcm_i_21348 21349 Phellodendrine SMIT00354 TCMID_I_17051 MOL002642|MOL002901 itcm_i_21349 21351 N-Undecyl Acetate SMIT18133 TCMID_I_22208 itcm_i_21351 21352 L-Alpha,Gamma-Diaminobutyric Acid SMIT19163 TCMID_I_30891 itcm_i_21352 21353 Guaijaverin SMIT15692 TCMID_I_9042 itcm_i_21353 21354 6Beta-Acetoxy-5-Epilimonin SMIT18854 TCMID_I_25402 itcm_i_21354 21355 Galanthamine SMIT15438 TCMID_I_8082 itcm_i_21355 21356 Phebalosin SMIT17156 TCMID_I_17037 itcm_i_21356 21359 Paeonilactone B SMIT17079 TCMID_I_16516 itcm_i_21359 21360 Fortuneine SMIT15414 TCMID_I_7928 itcm_i_21360 21362 P-Glucosyloxymandelonitrile SMIT01074 TCMID_I_8755 MOL005404 itcm_i_21362 21363 Coumestrol SMIT00851 TCMID_I_4190 MOL012976 itcm_i_21363 21364 3-Octanone SMIT01548 TCMID_I_15969 itcm_i_21364 21365 Alpha-Trihydroxy Coprostanic Acid SMIT19515 TCMID_I_32116 itcm_i_21365 21366 Protocrocin SMIT01581 TCMID_I_17957 itcm_i_21366 21367 Cassyfiline SMIT14601 TCMID_I_3293 itcm_i_21367 21368 Demethoxycurcumin SMIT00432 TCMID_I_5044 MOL000946|MOL001603 itcm_i_21368 21369 Vomitoxin SMIT18203 TCMID_I_22602 itcm_i_21369 21372 Mukurozisaponin E1 SMIT16774 TCMID_I_15025 itcm_i_21372 21374 3,3'-Dimethylquercetin SMIT15174 TCMID_I_6401 itcm_i_21374 21375 Talatisamine SMIT00142 TCMID_I_20634 MOL002094 itcm_i_21375 21377 Grayanotoxin Ii SMIT15679 TCMID_I_8994 itcm_i_21377 21378 Dimethyl Disulfide SMIT15164 TCMID_I_6341 itcm_i_21378 21380 Glutamic Acid 33032 itcm_i_21380 21381 Methionine 876 itcm_i_21381 21382 Phenylalanine 6140 itcm_i_21382 21383 potassium 5462222 itcm_i_21383 21384 calcium 5460341 itcm_i_21384 21385 Alanine 602 itcm_i_21385 21386 arsenicum 5359596 itcm_i_21386 21387 calcium phosphate 24456 itcm_i_21387 21388 chromium 23976 itcm_i_21388 21389 galactosamine 24154 itcm_i_21389 21390 glucosamine 439213 itcm_i_21390 21391 D-Glucose,Glucose 5793 itcm_i_21391 21392 iodin 807 itcm_i_21392 21393 se 6326970 itcm_i_21393 21394 (s)-tyrosine 6057 itcm_i_21394 21395 Protocatechuic Aldehyde 8768 itcm_i_21395 21396 ornithine 6262 itcm_i_21396 21397 bufalin 9547215 itcm_i_21397 21398 cinobufotalin 259776 itcm_i_21398 21399 5-Hydroxy-N-Acetyltryptamine 903 itcm_i_21399 21400 adreline 5816 itcm_i_21400 21401 Serotonin Hydrochloride 160436 itcm_i_21401 21402 Potassium chloride 4873 itcm_i_21402 21403 magnesium sulfate 24083 itcm_i_21403 21404 sodium chloride 5234 itcm_i_21404 21405 Uracil 1174 itcm_i_21405 21406 chenodeoxycholic acid, cdca 10133 itcm_i_21406 21407 Glycohyodeoxycholic Acid 114611 itcm_i_21407 21408 N(-3alpha,7alpha-Dihydroxy-5-beta-Cholan-24-Oyl)Glycine 12544 itcm_i_21408 21409 taurochenodeoxycholic acid, tcdca 387316 itcm_i_21409 21410 tryptophane 6305 itcm_i_21410 21411 ergotamine 8223 itcm_i_21411 21412 stearin 11146 itcm_i_21412 21413 2'-Deoxyadenosine 13730 itcm_i_21413 21414 2'-Deoxyguanosine 135398592 itcm_i_21414 21415 Ergosterol 444679 itcm_i_21415 21416 N- benzoyl-L- phenylalanyl 114973 itcm_i_21416 21417 Chrysin 5281607 itcm_i_21417 21418 Acacetin 5280442 itcm_i_21418 21419 Luteolin 5280445 itcm_i_21419 21420 ringenin 932 itcm_i_21420 21421 Kaempferol 5280863 itcm_i_21421 21422 (S)-5-Hydroxy-7-Methoxy-2-Phenylchroman-4-One,7-Hydroxy-5-Methoxyflavanone 73201 itcm_i_21422 21423 (s)-sakuranetin 73571 itcm_i_21423 21424 isosakuranetin 160481 itcm_i_21424 21425 Acetic Acid,Propionic Acid 176 itcm_i_21425 21426 Catechin 9064 itcm_i_21426 21427 Flavanones 10251 itcm_i_21427 21428 flavone 10680 itcm_i_21428 21429 1-(2-Hydroxyphenyl)-3-(4-Hydroxyphenyl)-2-Propen-1-One 5357218 itcm_i_21429 21430 Myricetin 5281672 itcm_i_21430 21431 Pimaric Acid 220338 itcm_i_21431 21432 sophoraflavanone A 6475921 itcm_i_21432 21433 xanthochymol 9938674 itcm_i_21433 21434 Hexadecane 11006 itcm_i_21434 21435 2-Methylpropanedioic Acid 487 itcm_i_21435 21436 beta-alanine 239 itcm_i_21436 21437 Ellagic Acid 5281855 itcm_i_21437 21438 glutaric acid 743 itcm_i_21438 21439 Raffinose 439242 itcm_i_21439 21440 Baicalein 5281605 itcm_i_21440 21441 Maltose 6255 itcm_i_21441 21442 Moran A,Morusin,Paeonol,Quercetin 5281670 itcm_i_21442 21443 Wogonin 5281703 itcm_i_21443 21444 Choline 305 itcm_i_21444 21445 p-hydroxybenzyl alcohol 125 itcm_i_21445 21446 1R-Alpha-Pinene 6654 itcm_i_21446 21447 cellulose 16211032 itcm_i_21447 21448 1-Methyl-4-(Prop-1-En-2-Yl)Cyclohex-1-Ene,Limonene,Dipentene,α-Limonene 22311 itcm_i_21448 21449 Valencene 9855795 itcm_i_21449 21450 Hydroxyproline 5810 itcm_i_21450 21451 7-dehydrocholesterol 439423 itcm_i_21451 21452 Medrogestone 9949848 itcm_i_21452 21453 testosterone 6013 itcm_i_21453 21454 3,5,3',5'-tetraiodothyronine 5819 itcm_i_21454 21455 3,5,3'-triiodothyronine 5920 itcm_i_21455 21456 Lysophosphatidylcholine 5311264 itcm_i_21456 21457 phosphatidic acid 446066 itcm_i_21457 21458 docosahexaenoic acid 445580 itcm_i_21458 21459 1,5-dihydro-1-methyl-2-amino-imidazol-4-one 588 itcm_i_21459 21460 Paeonol,Scopoletin 11092 itcm_i_21460 21461 HgO 30856 itcm_i_21461 21462 cuprum 23978 itcm_i_21462 21463 magnesium 5462224 itcm_i_21463 21464 zinc 23994 itcm_i_21464 21465 Aluminium oxide 9989226 itcm_i_21465 21466 gastrin 44288444 itcm_i_21466 21467 Vitamin C 54690394 itcm_i_21467 21468 l-homoarginine 9085 itcm_i_21468 21469 beauvericin 3007984 itcm_i_21469 21470 Sodium 5360545 itcm_i_21470 21471 Deoxyadenosine 636 itcm_i_21471 21472 Cordysinin B 102213 itcm_i_21472 21473 2-Quinolinol 6038 itcm_i_21473 21474 Indole-beta-Carboxylic Acid 72899 itcm_i_21474 21475 (e)-4-(3,4-dihydroxyphenyl)but-3-en-2-one 9942292 itcm_i_21475 21476 Catechol 289 itcm_i_21476 21477 3,4-Dihydroxyphenylacetic Acid 547 itcm_i_21477 21478 2,3-butanediol 262 itcm_i_21478 21479 Centella sugar 1030 itcm_i_21479 21480 Ganodermanondiol 46888221 itcm_i_21480 21481 Garbanzol 3512634 itcm_i_21481 21482 Ganoderic Acid B 10098048 itcm_i_21482 21483 Zinc oxide 14806 itcm_i_21483 21484 Putrescine 1045 itcm_i_21484 21485 1,7,8,10,11,12,13,14,15,17,-decahydro-decahydro-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2H-cyclopenta［α］penthrene-3(6H,9H,14H)-one 5753 itcm_i_21485 21486 P-Hydroxybenzaldehyde 126 itcm_i_21486 21487 2,5-Dihydroxytoluene 11843 itcm_i_21487 21488 Digallic Acid 341 itcm_i_21488 21489 Hydroquinone 785 itcm_i_21489 21490 Lyciumamide 124319 itcm_i_21490 21491 Aesculetin,Esculetin 5281416 itcm_i_21491 21492 lithocholic acid 9903 itcm_i_21492 21493 Thionine 65043 itcm_i_21493 21494 29131 itcm_i_21494 21495 24965 itcm_i_21495 21496 lyso-phosphatidylcholine 10097314 itcm_i_21496 21497 manganese 23930 itcm_i_21497 21498 nickel 935 itcm_i_21498 21499 Methyl ester wax 3423265 itcm_i_21499 21500 5β-androstan-3α,17β-diol 15818 itcm_i_21500 21501 3α-hydroxy-5β-androstan-17-one 5880 itcm_i_21501 21502 3β-hydroxy-5α-androstan-17-one 441302 itcm_i_21502 21503 3beta,17alpha-dihydroxy-5alpha-androstane 446934 itcm_i_21503 21504 5α-androstan-3,17-dione 222865 itcm_i_21504 21505 5β-androstan-3,17-dione 440114 itcm_i_21505 21506 androst-4,6-diene-3,17-dione 12452 itcm_i_21506 21507 N-None 8141 itcm_i_21507 21508 normuscone 10409 itcm_i_21508 21509 Testosterone 5701998 itcm_i_21509 21510 Androstane-3,17-diol 32801 itcm_i_21510 21511 allantoin 204 itcm_i_21511 21512 androst-4-ene-3,17-dione 6128 itcm_i_21512 21513 guanidine 3520 itcm_i_21513 21514 Dulcitol 11850 itcm_i_21514 21515 droparin 772 itcm_i_21515 21516 chromone 10286 itcm_i_21516 21517 Na2SO4 24436 itcm_i_21517 21518 eukeratin 2310 itcm_i_21518 21519 Melanin 6325610 itcm_i_21519 21520 FeSO4·7H2O 62662 itcm_i_21520 21521 iron oxides 14833 itcm_i_21521 21522 silicon 5461123 itcm_i_21522 21523 mercuric sulfide 62402 itcm_i_21523 21524 Glycolithocholic Acid 115245 itcm_i_21524 21525 Taurohyodeoxycholic Acid 119046 itcm_i_21525 21526 Di-2-Butyl Disulfide 110-06-5 66060 CHEMBL121077 18052192 CC(C)(C)SSC(C)(C)C CC(C)(C)SSC(C)(C)C 0 cf_2 itcm_i_21526 21527 Gummosin 50899870 CHEMBL1651080 C[C@@]12CC[C@H](C([C@H]1C=C[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O C[C@@]12CC[C@H](C([C@H]1C=C[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O 2 cf_3 itcm_i_21527 21528 Polyanthinin 46883036 CHEMBL1077964 25434469 CC(=O)O[C@H]1CC[C@@]2([C@H](C(=C)CC[C@@]2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C CC(=O)O[C@H]1CC[C@@]2([C@H](C(=C)CC[C@@]2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C 2 cf_4 itcm_i_21528 21529 Coladonin,Koladonin 100785-98-6 375430 CC1([C@H]2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C CC1([C@H]2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C 2 cf_5 itcm_i_21529 21530 1R-Alpha-Pinene 80-56-8 6654 CHEMBL442565 29191726 CC1=CCC2CC1C2(C)C CC1=CCC2CC1C2(C)C 0 cf_6 TCMID_I_27906 | TCMID_I_33495 | TCMID_I_33496 | TCMID_I_33497 | TCMID_I_33822 | TCMID_I_34145 | TCMID_I_35293 | TCMID_I_38121 | TCMID_I_38803 | TCMID_I_40349 | TCMID_I_23880 | TCMID_I_41805 itcm_i_21530 21531 Farnesiferol B 44457243 CHEMBL272886 20645844 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC3C(=C)CC[C@H](C3(C)C)O C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC3C(=C)CC[C@H](C3(C)C)O 2 cf_7 itcm_i_21531 21532 Assafoetidin 5320882 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@H](C3(C)C)O C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@H](C3(C)C)O 2 cf_8 itcm_i_21532 21533 Assafoetidnol A 403642-10-4 12041593 11738424 C[C@@]12CC[C@H](C([C@H]1[C@@H](CC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)O)(C)C)O C[C@@]12CC[C@H](C([C@H]1[C@@H](CC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)O)(C)C)O 2 cf_9 TCMID_I_1910 itcm_i_21533 21534 Assafoetidnol B 403642-11-5 636584 11738424 CC(=O)O[C@H]1CC[C@]2([C@H](C(=C)[C@@H]([C@H]([C@@H]2C1(C)C)O)O)COC3=CC4=C(C=C3)C=CC(=O)O4)C CC(=O)O[C@H]1CC[C@]2([C@H](C(=C)[C@@H]([C@H]([C@@H]2C1(C)C)O)O)COC3=CC4=C(C=C3)C=CC(=O)O4)C 2 cf_10 TCMID_I_1911 itcm_i_21534 21535 Badrakemin 6993357 C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O 2 cf_11 itcm_i_21535 21536 Conferol 1780923 US8815949 CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H](C2(C)C)O)C CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H](C2(C)C)O)C 2 cf_12 itcm_i_21536 21537 Conferone 1774083 CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(=O)C2(C)C)C CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(=O)C2(C)C)C 2 cf_13 itcm_i_21537 21538 Farnesiferol B 54990-68-0 6443023 26503061 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3C(=C)CC[C@H](C3(C)C)O C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3C(=C)CC[C@H](C3(C)C)O 2 cf_15 itcm_i_21538 21539 Farnesiferol C 512-17-4 15559239 CHEMBL177697 26503061 C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3[C@@]4(CC[C@H](C3(C)C)O4)C C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3[C@@]4(CC[C@H](C3(C)C)O4)C 2 cf_16 TCMID_I_7732 itcm_i_21539 21540 Galbanic Acid 3566-55-0 7082474 CHEMBL1078509 27886594 C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O 2 cf_18 TCMID_I_8086 itcm_i_21540 21541 Gummosin 51819-92-2 7092581 11738424 C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O 2 cf_19 TCMID_I_9084 itcm_i_21541 21542 Kamolonol 46883037 CHEMBL1077965 23891689 C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O 2 cf_20 TCMID_I_12123 itcm_i_21542 21543 Polyanthinin 14348-18-6 7002233 3610830 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)C 2 cf_23 TCMID_I_17606 itcm_i_21543 21544 Samarcandin 72028-38-7 11873225 CHEMBL177857 C[C@@]12CC[C@@H](C([C@H]1CC[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O C[C@@]12CC[C@@H](C([C@H]1CC[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O 2 cf_24 itcm_i_21544 21545 Undecyl Sulfonyl Acetic Acid 53238394 CCCCCCCCCCCS(=O)(=O)CC(=O)O CCCCCCCCCCCS(=O)(=O)CC(=O)O 0 cf_25 TCMID_I_22212 itcm_i_21545 21546 Ferulagol B 102017581 C/C(=C/C=C/C(C)(C)O)/CCOC1=CC2=C(C=C1)C=CC(=O)O2 C/C(=C/C=C/C(C)(C)O)/CCOC1=CC2=C(C=C1)C=CC(=O)O2 2 cf_28 TCMID_I_7765 itcm_i_21546 21547 Pheloside 5320519 C[C@H](CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H](CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 cf_29 TCMID_I_17065 itcm_i_21547 21548 Samarcandin Acetate 41682-18-2 11908387 CHEMBL177498 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]([C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C 2 cf_30 itcm_i_21548 21549 3α,4β-Dihydroxy-5βh,11αh-Eudesman-6,12-Olide 12016126 C[C@@H]1[C@@H]2CC[C@@]3(CC[C@H]([C@]([C@H]3[C@@H]2OC1=O)(C)O)O)C C[C@@H]1[C@@H]2CC[C@@]3(CC[C@H]([C@]([C@H]3[C@@H]2OC1=O)(C)O)O)C 0 cf_31 TCMID_I_5889 itcm_i_21549 21550 Lancerotriol 9-Acetate-6-P-Hydroxybenzoate 636950 CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@@H]1OC(=O)C)C)OC(=O)C3=CC=C(C=C3)O CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@@H]1OC(=O)C)C)OC(=O)C3=CC=C(C=C3)O 1 cf_32 TCMID_I_12464 itcm_i_21550 21551 Visdine 5315255 CC[C@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC[C@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 cf_34 itcm_i_21551 21552 Xeroferin 11920967 US9440993 CC1=C[C@H]2[C@@H](C[C@H]1OC(=O)C3=CC(=C(C=C3)OC)O)[C@@](CCCC2(C)C)(C)O CC1=C[C@H]2[C@@H](C[C@H]1OC(=O)C3=CC(=C(C=C3)OC)O)[C@@](CCCC2(C)C)(C)O 1 cf_35 TCMID_I_22769 itcm_i_21552 21553 Vinyl 2,2-Dimethyl-3-Phenyl-Propiote 101-54-2 7564 CHEMBL572203 22567565 C1=CC=C(C=C1)NC2=CC=C(C=C2)N C1=CC=C(C=C1)NC2=CC=C(C=C2)N 2 cf_40 itcm_i_21553 21554 2-Hexel 6728-26-3 5281168 CHEMBL2228570 23864024 CCC/C=C/C=O CCC/C=C/C=O 0 cf_41 TCMID_I_9518 | TCMID_I_29023 | TCMID_I_33189 | TCMID_I_37335 | TCMID_I_37528 | TCMID_I_37969 | TCMID_I_38032 MOL002675 itcm_i_21554 21555 1-Octen-3-Ol,3-Octenol 3391-86-4 18827 CHEMBL3183573 23122097 CCCCCC(C=C)O CCCCCC(C=C)O 0 SMIT16442 cf_45 TCMID_I_13601 | TCMID_I_32806 | TCMID_I_34093 | TCMID_I_36602 | TCMID_I_15973 itcm_i_21555 21556 4(10)-Thujene,α-Thujene 3917-48-4 12444322 CC1=CCC2([C@H]1C2)C(C)C CC1=CCC2([C@H]1C2)C(C)C 0 cf_50 itcm_i_21556 21557 α-Copaene 3856-25-5 25245021 9442047 CC1=CC[C@H]2[C@H]3C1[C@@]2(CCC3C(C)C)C CC1=CC[C@H]2[C@H]3C1[C@@]2(CCC3C(C)C)C 0 SMIT00115 cf_51 itcm_i_21557 21558 α-Bisabolene 17627-44-0 5352653 20044567 CC1=CCC(CC1)/C(=C\CC=C(C)C)/C CC1=CCC(CC1)/C(=C\CC=C(C)C)/C 0 SMIT19051 cf_59 TCMID_I_28393 | TCMID_I_34742 | TCMID_I_35264 | TCMID_I_25839 itcm_i_21558 21559 α-Cyperene 2387-78-2 99856 20044567 CC1CCC2CC3=C(CCC13C2(C)C)C CC1CCC2CC3=C(CCC13C2(C)C)C 0 cf_60 TCMID_I_4576 itcm_i_21559 21560 α-Himachalene 520909 21337506 CC1=CC2C(CC1)C(=C)CCCC2(C)C CC1=CC2C(CC1)C(=C)CCCC2(C)C 0 cf_61 itcm_i_21560 21561 α-Elemene,β-Elemene 33880-83-0 10583 22408409 CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C 0 cf_68 itcm_i_21561 21562 δ-Cadinol 6432221 28916455 CC1=CC2[C@@H](CC[C@](C2CC1)(C)O)C(C)C CC1=CC2[C@@H](CC[C@](C2CC1)(C)O)C(C)C 0 cf_76 TCMID_I_41056 | TCMID_I_30246 itcm_i_21562 21563 Phenylitaconic Acid 723302-30-5 11447214 CHEMBL199341 21212560 CCCCCCC(C(=C)C(=O)O)C(=O)O CCCCCCC(C(=C)C(=O)O)C(=O)O 0 cf_78 itcm_i_21563 21564 Bornylene 464-17-5 10047 18297261 CC1(C2CCC1(C=C2)C)C CC1(C2CCC1(C=C2)C)C 0 cf_80 TCMID_I_2559 itcm_i_21564 21565 Nerol Propiote 7782 22606039 CCC(=O)OCC=C(C)CCC=C(C)C CCC(=O)OCC=C(C)CCC=C(C)C 0 cf_81 itcm_i_21565 21566 Dihydroactinidiolide 17092-92-1 27209 CHEMBL2271411 22011110 CC1(CCCC2(C1=CC(=O)O2)C)C CC1(CCCC2(C1=CC(=O)O2)C)C 0 cf_87 TCMID_I_32932 | TCMID_I_34359 | TCMID_I_40575 itcm_i_21566 21567 (S)-Carvone,Carvone,Thymol 2244-16-8 | 53763-73-8 16724 CHEMBL501949 22606841 CC1=CC[C@@H](CC1=O)C(=C)C CC1=CC[C@@H](CC1=O)C(=C)C 0 SMIT00497 | SMIT01328 cf_89 TCMID_I_23157 | TCMID_I_34240 | TCMID_I_34255 itcm_i_21567 21568 Artemisia Alcohol 3465-88-1 524254 25829614 CC(=CC(C(C)(C)C=C)OC(=O)C)C CC(=CC(C(C)(C)C=C)OC(=O)C)C 0 cf_91 TCMID_I_25565 itcm_i_21568 21569 Cycloardenyl Acetate 1259-10-5 17750996 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C 0 cf_95 itcm_i_21569 21570 Caffeic Acid 331-39-5 689043 CHEMBL145 25130191 C1=CC(=C(C=C1/C=C/C(=O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O)O)O 1 cf_97 TCMID_I_32303 | TCMID_I_34443 | TCMID_I_34600 | TCMID_I_2887 | TCMID_I_23231 itcm_i_21570 21571 Ledol 577-27-5 92812 27650333 C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O 0 cf_99 TCMID_I_12599 MOL001388 itcm_i_21571 21572 Piperitol 491-04-3 10282 15863882 CC1=CC(C(CC1)C(C)C)O CC1=CC(C(CC1)C(C)C)O 0 cf_100 TCMID_I_29709 itcm_i_21572 21573 Piperitone 89-81-6 6987 CHEMBL2252746 23074915 CC1=CC(=O)C(CC1)C(C)C CC1=CC(=O)C(CC1)C(C)C 0 cf_101 TCMID_I_40357 | TCMID_I_17442 | TCMID_I_43130 itcm_i_21573 21574 Cryptomeridiol 52940854 CHEMBL1288770 C[C@]12CCC[C@@]([C@@H]1CC(CC2)C(C)(C)O)(C)O C[C@]12CCC[C@@]([C@@H]1CC(CC2)C(C)(C)O)(C)O 0 cf_104 itcm_i_21574 21575 Aesculetin,Esculetin 305-01-1 | 305-01-1 5281416 CHEMBL244743 22733374 C1=CC(=O)OC2=CC(=C(C=C21)O)O C1=CC(=O)OC2=CC(=C(C=C21)O)O 2 SMIT00192 | SMIT14182 cf_108 TCMID_I_663 | TCMID_I_23080 | TCMID_I_40920 | TCMID_I_40921 itcm_i_21575 21576 1-Methyl-4-(Prop-1-En-2-Yl)Cyclohex-1-Ene,Limonene,Dipentene,α-Limonene 138-86-3 22311 CHEMBL15799 23449869 CC1=CCC(CC1)C(=C)C CC1=CCC(CC1)C(=C)C 0 SMIT02437 | SMIT19308 cf_110 TCMID_I_25146 | TCMID_I_31444 | TCMID_I_35821 | TCMID_I_36544 | TCMID_I_38251 | TCMID_I_38276 | TCMID_I_6481 | TCMID_I_23184 itcm_i_21576 21577 Camphene Hydrate 22155067 CC1(C2CCC(C2)C1=C)C.O CC1(C2CCC(C2)C1=C)C.O 0 cf_113 itcm_i_21577 21578 Coumarin 91-64-5 323 CHEMBL6466 28108177 C1=CC=C2C(=C1)C=CC(=O)O2 C1=CC=C2C(=C1)C=CC(=O)O2 2 cf_120 TCMID_I_4140 | TCMID_I_32978 itcm_i_21578 21579 1-Isopropyl-4-Methylenebicyclo[3.1.0]Hexane,Sabinene 3387-41-5 18818 CHEMBL452687 22953925 CC(C)C12CCC(=C)C1C2 CC(C)C12CCC(=C)C1C2 0 cf_121 TCMID_I_35230 | TCMID_I_39438 | TCMID_I_40548 | TCMID_I_19084 | TCMID_I_35219 itcm_i_21579 21580 2-Methyl-5-(Prop-1-En-2-Yl)Cyclohex-2-Enol,Carveol 99-48-9 7438 CHEMBL1385229 17420775 CC1=CCC(CC1O)C(=C)C CC1=CCC(CC1O)C(=C)C 0 cf_124 TCMID_I_26852 | TCMID_I_23570 itcm_i_21580 21581 Isobornyl Acetate 125-12-2 61061 20184036 CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C2(C)C)C CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C2(C)C)C 0 cf_131 TCMID_I_43127 itcm_i_21581 21582 Isothujone 471-15-8 249286 26482939 C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C 0 cf_132 itcm_i_21582 21583 Isopulegone 29606-79-9 34645 20044567 CC1CCC(C(=O)C1)C(=C)C CC1CCC(C(=O)C1)C(=C)C 0 cf_133 TCMID_I_11636 itcm_i_21583 21584 Isopentylcyclohexene 54105-76-9 521487 14653756 CC(C)CCC1CCCCC1 CC(C)CCC1CCCCC1 0 cf_136 MOL005750 itcm_i_21584 21585 ringenin 67604-48-2 932 CHEMBL32571 26884060 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2 cf_139 TCMID_I_15271 itcm_i_21585 21586 Rutin,Rutoside,Vitamin P 153-18-4 5280805 CHEMBL226335 26408079 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 cf_143 TCMID_I_15408 | TCMID_I_33181 | TCMID_I_36180 | TCMID_I_19072 | TCMID_I_24546 itcm_i_21586 21587 Perillyl Alcohol 18457-55-1 369312 CHEMBL236687 19458919 CC(=C)[C@H]1CCC(=CC1)CO CC(=C)[C@H]1CCC(=CC1)CO 0 cf_149 TCMID_I_16915 MOL001694 itcm_i_21587 21588 9,19-Cycloart-23-Ene-3β,25-Diol 14599-48-5 5470009 CHEMBL1641872 24523756 C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 cf_159 TCMID_I_26071 | TCMID_I_41036 | TCMID_I_41037 itcm_i_21588 21589 Dehydromatricaria Ester 2739-57-3 5281309 24148842 CC#CC#CC#C/C=C\C(=O)OC CC#CC#CC#C/C=C\C(=O)OC 0 cf_160 itcm_i_21589 21590 5,6-Dihydroxy-7,3',4'-Trimethoxyflavone 10020367 12677524 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC 3 SMIT15136 cf_161 TCMID_I_6161 itcm_i_21590 21591 Fernenol 4966-00-1 | 4966-00-1 12305178 12776495 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C 0 SMIT00124 cf_162 TCMID_I_7758 itcm_i_21591 21592 Heptadec-1,7,9-Trien-11,13,15-Triyne 41688-30-6 14409592 CC#CC#CC#C/C=C/C=C/CCCCC=C CC#CC#CC#C/C=C/C=C/CCCCC=C 0 cf_163 itcm_i_21592 21593 Hexahydrofarnesyl Acetone 1810797 US9458076 C[C@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C C[C@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C 0 cf_164 MOL001899 itcm_i_21593 21594 Isopiperitenone 16750-82-6 439696 22231474 CC1=CC(=O)[C@@H](CC1)C(=C)C CC1=CC(=O)[C@@H](CC1)C(=C)C 0 cf_169 itcm_i_21594 21595 Ladanein 10176-71-3 3084066 CHEMBL209257 22623883 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O 3 SMIT16238 cf_170 TCMID_I_12443 itcm_i_21595 21596 2,4(8)-P-Menthadiene 15564402 US2015011749 C[C@@H]1CCC(=C(C)C)C=C1 C[C@@H]1CCC(=C(C)C)C=C1 0 cf_171 MOL010765 itcm_i_21596 21597 2-Methanol Tetrahydropyran 51450-44-3 6950811 US2017326128 C1CCO[C@@H](C1)CO C1CCO[C@@H](C1)CO 0 cf_172 MOL005722 itcm_i_21597 21598 Ridentin 5281497 10083848 C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2 0 cf_184 TCMID_I_18828 itcm_i_21598 21599 Tetradec-8,10,12-Triyne-6-Ene-3-One 2739-59-5 5321840 CCC(=O)CC/C=C\C#CC#CC#CC CCC(=O)CC/C=C\C#CC#CC#CC 0 cf_188 itcm_i_21599 21600 1-Thujone 546-80-5 12304613 12571912 C[C@@H]1[C@@H]2C[C@]2(CC1=O)C(C)C C[C@@H]1[C@@H]2C[C@]2(CC1=O)C(C)C 0 cf_189 itcm_i_21600 21601 5,6,4'-Trihydroxy-7,3'-Dimethoxyflavone 10359254 19795881 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O 3 SMIT18008 cf_190 TCMID_I_21693 itcm_i_21601 21602 5,7,3'-Trihydroxy-6,4',5'-Trimethoxyflavone 78417-26-2 5496475 12677524 COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 SMIT18026 cf_191 TCMID_I_21840 itcm_i_21602 21603 Phenylpropyl Cinmate 122-68-9 6435823 US8350085 C1=CC=C(C=C1)CCCOC(=O)/C=C\C2=CC=CC=C2 C1=CC=C(C=C1)CCCOC(=O)/C=C\C2=CC=CC=C2 2 SMIT17189 cf_197 itcm_i_21603 21604 Coniferyl Cinmate 5316043 COC1=C(C=CC(=C1)/C=C\COC(=O)/C=C\C2=CC=CC=C2)O COC1=C(C=CC(=C1)/C=C\COC(=O)/C=C\C2=CC=CC=C2)O 2 cf_200 itcm_i_21604 21605 Phenylpropyl Cinmate 122-68-9 5320530 21855596 C1=CC=C(C=C1)CCCOC(=O)/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)CCCOC(=O)/C=C/C2=CC=CC=C2 2 cf_201 MOL012196 itcm_i_21605 21606 Styracin 122-69-0 1550888 C1=CC=C(C=C1)/C=C/COC(=O)/C=C\C2=CC=CC=C2 C1=CC=C(C=C1)/C=C/COC(=O)/C=C\C2=CC=CC=C2 2 cf_202 MOL003952 itcm_i_21606 21607 4-Hydroxy-3-Methoxy Styrene,Styrene 100-42-5 | 100-42-5 7501 CHEMBL285235 28951217 C=CC1=CC=CC=C1 C=CC1=CC=CC=C1 1 SMIT00070 cf_203 TCMID_I_20414 | TCMID_I_33840 itcm_i_21607 21608 Vanillin 121-33-5 1183 CHEMBL13883 22980836 COC1=C(C=CC(=C1)C=O)O COC1=C(C=CC(=C1)C=O)O 1 cf_205 TCMID_I_30024 | TCMID_I_35059 | TCMID_I_22320 itcm_i_21608 21609 Kaempferol 520-18-3 5280863 CHEMBL150 29162470 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 cf_207 TCMID_I_33182 | TCMID_I_33183 | TCMID_I_35500 | TCMID_I_37026 | TCMID_I_37149 | TCMID_I_12017 itcm_i_21609 21610 Carotol 101679 CC1=CCC2(CC[C@@H](C2(CC1)O)C(C)C)C CC1=CCC2(CC[C@@H](C2(CC1)O)C(C)C)C 0 cf_214 itcm_i_21610 21611 α-Bergamotene 17699-05-7 86608 22224305 CC1=CCC2CC1C2(C)CCC=C(C)C CC1=CCC2CC1C2(C)CCC=C(C)C 0 SMIT02370 cf_216 TCMID_I_24982 | TCMID_I_38823 | TCMID_I_39864 itcm_i_21611 21612 Quercetin-3-Xyloside 44259228 C1[C@H](C(C([C@@H](O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O)O C1[C@H](C(C([C@@H](O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O)O 3 cf_220 TCMID_I_31889 itcm_i_21612 21613 (1'R,2'R)-Anethole Glycol 2'-O-β-D-Glucopyranoside 10958867 C[C@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_223 TCMID_I_1184 itcm_i_21613 21614 (1'S,2'S)-Anethole Glycol 2'-O-β-D-Glucopyranoside 10958868 C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_224 TCMID_I_1185 itcm_i_21614 21615 Anisaldehyde,Methoxy Bengaldehyde,P-Anisaldehyde 123-11-5 31244 CHEMBL161598 22489542 COC1=CC=C(C=C1)C=O COC1=CC=C(C=C1)C=O 1 SMIT18534 cf_226 TCMID_I_1282 | TCMID_I_24152 | TCMID_I_33838 | TCMID_I_40201 | TCMID_I_23098 itcm_i_21615 21616 3,3-Dimethyl Allyl-P-Propenyl Phenyl Ether 78259-41-3 5316879 C/C=C/C1=CC=C(C=C1)OCC=C(C)C C/C=C/C1=CC=C(C=C1)OCC=C(C)C 1 SMIT00925 cf_229 TCMID_I_6309 MOL003995 itcm_i_21616 21617 1-(4'-Methoxyphenyl)-(1R,2R)-Propanediol 11217615 C[C@H]([C@@H](C1=CC=C(C=C1)OC)O)O C[C@H]([C@@H](C1=CC=C(C=C1)OC)O)O 1 cf_233 TCMID_I_14055 itcm_i_21617 21618 1-(4'-Methoxyphenyl)-(1R,2S)-Propanediol 9799167 C[C@H]([C@H](C1=CC=C(C=C1)OC)O)O C[C@H]([C@H](C1=CC=C(C=C1)OC)O)O 1 cf_234 itcm_i_21618 21619 1-(4'-Methoxyphenyl)-(1S,2R)-Propanediol 9799166 CHEMBL553164 C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O 1 cf_235 TCMID_I_14056 | TCMID_I_14057 | TCMID_I_14058 itcm_i_21619 21620 1-(4'-Methoxyphenyl)-(1S,2S)-Propanediol 166735-90-6 12387012 27169197 C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O 1 cf_236 itcm_i_21620 21621 1-(4'-Methoxyphenyl)-(1R,2S)-Propan-1-Ol 2-O-β-D-Glucopyranoside 10497611 C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_237 TCMID_I_14059 itcm_i_21621 21622 1-(4'-Methoxyphenyl)-(1S,2R)-Propan-1-Ol 2-O-β-D-Glucopyranoside 10593533 C[C@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]([C@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_238 TCMID_I_14060 itcm_i_21622 21623 Pyridoxine 65-23-6 1054 CHEMBL1364 22536923 CC1=NC=C(C(=C1O)CO)CO CC1=NC=C(C(=C1O)CO)CO 1 cf_239 TCMID_I_18247 | TCMID_I_23116 itcm_i_21623 21624 Phorbol 26241-63-4 290670 19340534 CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O 0 cf_246 itcm_i_21624 21625 Phorbol-12-Myristate-13-Acetate 63597-44-4 122634 CHEMBL2373592 17360902 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C 0 cf_247 itcm_i_21625 21626 4-Deoxy-4α-Phorbol 37415-57-9 56843196 23701597 C[C@@H]1[C@H](C2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)O)O C[C@@H]1[C@H](C2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)O)O 0 cf_248 itcm_i_21626 21627 13-O-Acetylphorbol-20-Linoleate 250268-53-2 6451043 CHEMBL2375782 15297721 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C 0 SMIT14161 cf_252 TCMID_I_484 itcm_i_21627 21628 12-O-Acetylphorbol-13-Tigliate 101039693 C/C=C(\C)/C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO C/C=C(\C)/C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO 0 cf_253 itcm_i_21628 21629 Tiglic Acid 4411-97-6 535246 21405099 CC(=C(C)C(=O)O)C CC(=C(C)C(=O)O)C 0 cf_279 itcm_i_21629 21630 12-O-Tigloylphorbol-13-(2-Methylbutyrate) 95359686 CC[C@@H](C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO CC[C@@H](C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO 0 cf_281 itcm_i_21630 21631 Trans-Dehydrocrotonin 72548-29-9 10403368 11903418 C[C@@H]1CC[C@@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C C[C@@H]1CC[C@@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C 1 cf_282 TCMID_I_4892 itcm_i_21631 21632 Chiromodine 101630470 C[C@@]12CC[C@H]([C@]([C@H]1CC[C@H]([C@]2(C)O)O)(C)CC(=O)C3=COC=C3)C(=O)OC C[C@@]12CC[C@H]([C@]([C@H]1CC[C@H]([C@]2(C)O)O)(C)CC(=O)C3=COC=C3)C(=O)OC 1 cf_283 TCMID_I_3538 itcm_i_21632 21633 3α,4β-Dihydroxy-15,16-Epoxy-12-Oxo-Cleroda-13(16),14-Dien 14109746 CHEMBL463497 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)C3=COC=C3)CC[C@H]([C@]2(C)O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)C3=COC=C3)CC[C@H]([C@]2(C)O)O)C 1 cf_284 itcm_i_21633 21634 3α,4β-Dihydroxy-15,16-Epoxy-12-Oxo-Cleroda-13(16),14-Dien-9-Oal 15276130 C[C@@H]1CC[C@@]2([C@@H]([C@]1(CC(=O)C3=COC=C3)C=O)CC[C@H]([C@]2(C)O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@]1(CC(=O)C3=COC=C3)C=O)CC[C@H]([C@]2(C)O)O)C 1 cf_285 TCMID_I_5877 itcm_i_21634 21635 3'-(4'-Hydroxy-3',5'-Dimethoxyphenyl)-Propyl Benzoate 11623835 16462080 COC1=CC(=CC(=C1O)OC)CCCOC(=O)C2=CC=CC=C2 COC1=CC(=CC(=C1O)OC)CCCOC(=O)C2=CC=CC=C2 2 cf_287 itcm_i_21635 21636 3'-(4'-Hydroxyphenyl)-Propyl Benzoate 11708658 16462080 C1=CC=C(C=C1)C(=O)OCCCC2=CC=C(C=C2)O C1=CC=C(C=C1)C(=O)OCCCC2=CC=C(C=C2)O 2 cf_288 itcm_i_21636 21637 24-Ethylcholesterol,Beta-Sitosterol 16057789 US7090863 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C 0 cf_290 itcm_i_21637 21638 D-Glucose,Glucose 2280-44-6 5793 CHEMBL1222250 22902238 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0 cf_297 TCMID_I_33334 | TCMID_I_23487 itcm_i_21638 21639 Asperuloside Tetraacetate 18842-95-0 443336 29494142 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C 0 SMIT01105 cf_298 TCMID_I_1893 itcm_i_21639 21640 1,6-Dihydroxy-2-Methoxyanthraquinone 142878-32-8 132521 COC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O COC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O 2 cf_300 TCMID_I_5960 MOL009499 itcm_i_21640 21641 1-Hydroxy-2-Methyl-Anthraquinone 6268/9/3 | 6268-09-3 160817 CHEMBL42302 19685744 CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O 2 SMIT01190 cf_303 TCMID_I_10466 | TCMID_I_29956 MOL006163 itcm_i_21641 21642 Methylprotodioscin 54522-52-0 171347 28301149 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC 0 cf_309 itcm_i_21642 21643 Alexandrin,Daucosterol,Eleutheroside A 71628 CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 cf_311 itcm_i_21643 21644 Diosgenin 512-04-9 99474 CHEMBL412437 22575181 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 cf_312 TCMID_I_37574 | TCMID_I_37575 | TCMID_I_37576 | TCMID_I_6439 itcm_i_21644 21645 Pseudoprotodioscin 102115-79-7 21637110 25698242 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O 0 cf_320 itcm_i_21645 21646 Glycyphyllin 19253-17-9 442412 24050300 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O 2 cf_321 TCMID_I_8833 itcm_i_21646 21647 Stachyose 34612-38-9 123966 28370477 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)O)O)O)O 0 cf_322 itcm_i_21647 21648 Maltose 69-79-4 6255 CHEMBL1908365 29968805 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O 0 cf_324 TCMID_I_13447 MOL005365 itcm_i_21648 21649 Pipecolic Acid 60643-86-9 5665 CHEMBL89598 22383262 C=CC(CCC(=O)O)N C=CC(CCC(=O)O)N 0 cf_325 itcm_i_21649 21650 Trigoneline 23366000 C1=C[NH+]=CC=C1CC(=O)O C1=C[NH+]=CC=C1CC(=O)O 1 cf_326 itcm_i_21650 21651 Raffinose 14211700 CC1=C(C=C2C(=C1O)[C@H]([C@@]3([C@@H](O2)COC4=C3C=CC=C4O)O)O)OC CC1=C(C=C2C(=C1O)[C@H]([C@@]3([C@@H](O2)COC4=C3C=CC=C4O)O)O)OC 2 cf_328 itcm_i_21651 21652 Sucrose 57-50-1 5988 CHEMBL253582 29968805 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O 0 cf_329 TCMID_I_33350 | TCMID_I_33351 | TCMID_I_34234 | TCMID_I_20430 itcm_i_21652 21653 Uracil 66-22-8 1174 CHEMBL566 22960197 C1=CNC(=O)NC1=O C1=CNC(=O)NC1=O 1 cf_332 TCMID_I_22221 itcm_i_21653 21654 Choline 123-41-1 31255 CHEMBL3187547 25688288 C[N+](C)(C)CCO.[OH-] C[N+](C)(C)CCO.[OH-] 0 cf_333 itcm_i_21654 21655 6-Tridecyl-2,4-Dihydroxybenzoic Acid 6440418 8343228 CCCCCC(/C=C\C=C/C/C=C\C/C=C/CCCC(=O)O)OO CCCCCC(/C=C\C=C/C/C=C\C/C=C/CCCC(=O)O)OO 0 cf_334 itcm_i_21655 21656 Hydroginkgolinic Acid 91475 18778723 C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 0 cf_336 itcm_i_21656 21657 Hydroginkgolic Acid 15674656 C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)OC(=O)C)/C C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)OC(=O)C)/C 0 cf_337 itcm_i_21657 21658 Bilobol 516-55-2 92787 CHEMBL2057301 19754545 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_338 itcm_i_21658 21659 Acardic Acid 18654-18-7 5388781 CHEMBL464925 29142305 C=CC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=O)O C=CC/C=C/C/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 cf_339 itcm_i_21659 21660 Bilobetin 521-32-4 | 521-32-4 5315459 CHEMBL378188 10588517 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O 6 SMIT00561 cf_345 TCMID_I_2379 itcm_i_21660 21661 Catechin 154-23-4 9064 CHEMBL311498 26452509 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT01793 cf_349 TCMID_I_3309 | TCMID_I_23537 | TCMID_I_33706 | TCMID_I_34089 | TCMID_I_36038 | TCMID_I_36192 | TCMID_I_38747 | TCMID_I_23248 itcm_i_21661 21662 (+)-Catechin-Pentaacetate 16198-01-9 5315742 CHEMBL3039154 US2009143279 CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C 2 cf_350 TCMID_I_3316 MOL002230 itcm_i_21662 21663 (+)-Gallocatechin-Hexacetate 5317460 CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C 2 cf_355 TCMID_I_8101 itcm_i_21663 21664 Ginkgolide A 15291-75-5 9909368 CHEMBL465161 21329749 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O 0 cf_358 TCMID_I_8403 itcm_i_21664 21665 Ginkgolide B 15291-77-7 6324617 CHEMBL514432 29516538 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O 0 cf_359 itcm_i_21665 21666 Ginkgolide J 107438-79-9 11154476 21329749 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O 0 cf_360 itcm_i_21666 21667 Hamamelitannin 9982777 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@]([C@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@]([C@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 cf_361 itcm_i_21667 21668 10-Nocosanol 261613-72-3 | 2606-50-0 342803 CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCC)O CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCC)O 0 SMIT00482 cf_366 MOL003030 itcm_i_21668 21669 Bilobalide A 33570-04-6 11875005 23838965 CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O 0 cf_374 itcm_i_21669 21670 Ginkgetin 7''-O-β-D-Glucopyranoside 11542224 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 6 cf_378 itcm_i_21670 21671 Ginkgolide C 15291-76-6 9867869 21329749 C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O 0 cf_379 TCMID_I_29540 itcm_i_21671 21672 6-(10'Z-Heptadecenyl)Salicylic Acid 111047-30-4 5469634 CHEMBL470768 20213924 CCCCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 cf_380 itcm_i_21672 21673 Isoginkgetin-7-O-β-D-Glucopyranoside 11650625 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC 6 cf_382 itcm_i_21673 21674 Isorhamnetin 3-O-α-L-[6'-P-Coumaroyl-β-D-Glucopyranosyl-(1,2)-Rhamnopyranoside] 11018161 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O 4 cf_384 itcm_i_21674 21675 Isorhamnetin 3-O-β-D-Glucopyranosyl-(1-2)-α-L-Rhamnopyranoside 5318646 22924053 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 cf_385 itcm_i_21675 21676 Kaempferol 3-O-α-L-[6'-P-Coumaroyl-(β-D)-Glucopyranosyl-(1,2)-Rhamnopyranoside] 111957-48-3 11664897 20526353 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O 4 cf_387 itcm_i_21676 21677 Kaempferol 3-O-α-L-[6'-P-Coumaroyl-(β-D)-Glucopyranosyl-(1,2)-Rhamnopyranoside]-7-O-β-D-Glucopyranoside 10975022 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O 4 cf_388 itcm_i_21677 21678 Kaempferol 3-O-β-D-Glucopyranosyl-(1-2)-α-L-Rhamnopyranoside 142451-65-8 5489470 20526353 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 cf_389 itcm_i_21678 21679 Nicotiflorin 17650-84-9 5318767 CHEMBL498879 29761438 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O 3 cf_391 TCMID_I_40215 | TCMID_I_15516 | TCMID_I_25566 | TCMID_I_32901 itcm_i_21679 21680 Quercetin-3-O-α-L-[6'-P-Coumaroyl-(β-D)-Glucopyranosyl-(1,2)-Rhamnopyranoside] 143061-65-8 10169367 20526353 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O 4 cf_393 itcm_i_21680 21681 Quercetin-3-O-α-L-[6'-P-Coumaroyl-(β-D)-Glucopyranosyl-(1,2)-Rhamnopyranoside]-7-O-β-D-Glucopyranoside 10191345 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O 4 cf_394 itcm_i_21681 21682 Quercetin-3-O-β-D-Glucopyranosyl-(1->2)-α-L-Rhamnopyranoside 10167806 20526353 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 cf_395 itcm_i_21682 21683 Sciadopitysin 521-34-6 5281696 CHEMBL208908 18939963 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC 6 cf_396 TCMID_I_24920 | TCMID_I_19499 itcm_i_21683 21684 3,3',5-Trimethoxybibenzyl 51095-49-9 636528 COC1=C(C=C(C=C1)CCC2=CC(=CC=C2)OC)OC COC1=C(C=C(C=C1)CCC2=CC(=CC=C2)OC)OC 2 cf_402 TCMID_I_21883 itcm_i_21684 21685 2,3,4,7-Tetramethoxyphenthrene 15744527 CHEMBL74600 US5430062 COC1=CC2=C(C=CC3=CC(=C(C(=C32)OC)OC)OC)C=C1 COC1=CC2=C(C=CC3=CC(=C(C(=C32)OC)OC)OC)C=C1 3 cf_404 itcm_i_21685 21686 P-Hydroxybenzaldehyde 123-08-0 126 CHEMBL14193 23266278 C1=CC(=CC=C1C=O)O C1=CC(=CC=C1C=O)O 1 cf_405 TCMID_I_32602 | TCMID_I_32603 | TCMID_I_32605 | TCMID_I_39227 | TCMID_I_9814 MOL001843 itcm_i_21686 21687 2,6-Bis(P-Hydroxybenzyl)-3',5-Dimethoxy-3-Hydroxybibenzyl 87579315 CHEMBL3925229 US2005123588 COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)OC)O)CC4=CC=C(C=C4)O COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)OC)O)CC4=CC=C(C=C4)O 4 cf_408 TCMID_I_2457 itcm_i_21687 21688 1,6-Bis(4-Hydroxybenzyl)-4-Methoxy-9,10-Dihydrophenthrene-2,7-Diol 14630663 US2005123588 COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)CC5=CC=C(C=C5)O)O COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)CC5=CC=C(C=C5)O)O 4 cf_409 TCMID_I_2460 itcm_i_21688 21689 1,8-Bis(4-Hydroxybenzyl)-4-Methoxyphenthrene-2,7-Diol 14863079 US2005123588 COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C(=C(C=C3)O)CC5=CC=C(C=C5)O COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C(=C(C=C3)O)CC5=CC=C(C=C5)O 5 cf_410 TCMID_I_2461 MOL005754 itcm_i_21689 21690 Blestrianol B 14863075 US2005123588 COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6CCC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6CCC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O 5 cf_413 TCMID_I_2506 itcm_i_21690 21691 Blestriarene C 9982511 CHEMBL359501 25944278 COC1=C2C3=C(C=CC2=C(C(=C1)O)C4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C=C(C=C3)O COC1=C2C3=C(C=CC2=C(C(=C1)O)C4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C=C(C=C3)O 6 cf_417 TCMID_I_35372 | TCMID_I_2510 MOL005776 itcm_i_21691 21692 3-(P-Hydroxybenzyl)-4-Methoxy-9,10-Dihydrophenthrene-2,7-Diol 14630662 CHEMBL3981725 US2005123588 COC1=C2C(=CC(=C1CC3=CC=C(C=C3)O)O)CCC4=C2C=CC(=C4)O COC1=C2C(=CC(=C1CC3=CC=C(C=C3)O)O)CCC4=C2C=CC(=C4)O 3 cf_425 TCMID_I_9846 MOL005761 itcm_i_21692 21693 1-P-Hydroxybenzyl-4-Methoxyphenthrene-2,7-Diol 133740-30-4 14630664 CHEMBL3901635 15386193 COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O 4 cf_426 TCMID_I_9847 itcm_i_21693 21694 5-Hydroxy-4-(P-Hydroxybenzyl)-3',3-Dimethoxybibenzyl 5318227 COC1=CC=CC(=C1)CCC2=CC(=C(C(=C2)OC)CC3=CC=C(C=C3)O)O COC1=CC=CC(=C1)CCC2=CC(=C(C(=C2)OC)CC3=CC=C(C=C3)O)O 3 cf_427 itcm_i_21694 21695 Digallic Acid 536-08-3 341 CHEMBL366356 22686580 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O 2 cf_432 TCMID_I_5509 | TCMID_I_24624 | TCMID_I_30913 MOL000569 itcm_i_21695 21696 1,2,6-Tri-O-Galloyl-β-D-Glucopyranoside 15596072 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO 3 cf_433 itcm_i_21696 21697 β-Sitosterol 122411795 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C 0 cf_435 itcm_i_21697 21698 Ampelopsin 27200-12-0 161557 CHEMBL3348861 28419832 C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT18905 cf_436 TCMID_I_25582 | TCMID_I_32748 | TCMID_I_1074 itcm_i_21698 21699 Bryonolic Acid 24480-45-3 472768 CHEMBL482596 11432464 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O 0 cf_437 MOL006757 itcm_i_21699 21700 3,4,5-Trihydroxybenzoic Acid,Gallic Acid,Gallicacidmonohydrate 149-91-7 | 149-91-7 370 CHEMBL288114 23800587 C1=C(C=C(C(=C1O)O)O)C(=O)O C1=C(C=C(C(=C1O)O)O)C(=O)O 1 SMIT02665 cf_438 TCMID_I_8094 | TCMID_I_33008 | TCMID_I_36204 | TCMID_I_23210 | TCMID_I_23225 itcm_i_21700 21701 Anemonin 90921-11-2 10496 CHEMBL1972777 22728167 C1CC2(C13C=CC(=O)O3)C=CC(=O)O2 C1CC2(C13C=CC(=O)O3)C=CC(=O)O2 0 cf_441 TCMID_I_1178 itcm_i_21701 21702 Isoarborinol 124014 CC(C)[C@@H]1CCC2[C@]1(CC[C@@]3([C@@]2(CC=C4C3CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C CC(C)[C@@H]1CCC2[C@]1(CC[C@@]3([C@@]2(CC=C4C3CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C 0 cf_442 itcm_i_21702 21703 Citric Acid 77-92-9 311 CHEMBL1261 27765674 C(C(=O)O)C(CC(=O)O)(C(=O)O)O C(C(=O)O)C(CC(=O)O)(C(=O)O)O 0 cf_446 TCMID_I_3766 itcm_i_21703 21704 Anemonin 71676052 C1C[C@]2([C@]13C=CC(=O)O3)C=CC(=O)O2 C1C[C@]2([C@]13C=CC(=O)O3)C=CC(=O)O2 0 cf_448 itcm_i_21704 21705 Arundoin 4555-56-0 | 4555-56-0 12308619 21548362 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C 0 SMIT01278 cf_449 TCMID_I_1823 MOL001879 itcm_i_21705 21706 Imperanene 11313494 COC1=C(C=CC(=C1)C[C@@H](CO)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C[C@@H](CO)/C=C/C2=CC(=C(C=C2)O)OC)O 2 cf_453 itcm_i_21706 21707 Glaucoside A 23254403 C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)OC3[C@H]4[C@@H](C([C@@H]5[C@@H]3OC6(O5)CCCCC6)O)OC7(O4)CCCCC7 C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)OC3[C@H]4[C@@H](C([C@@H]5[C@@H]3OC6(O5)CCCCC6)O)OC7(O4)CCCCC7 0 cf_455 itcm_i_21707 21708 Hancokinol 641635 CC(=C)[C@@H]1CC[C@@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)[C@@H]1CC[C@@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C 0 cf_456 itcm_i_21708 21709 Glaucoside D 5478961 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@]4([C@@H]3CC[C@]5([C@@]4([C@@H](C[C@@H]5[C@@H](C)OC(=O)C6=CC=CC=C6)O)O)C)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@]4([C@@H]3CC[C@]5([C@@]4([C@@H](C[C@@H]5[C@@H](C)OC(=O)C6=CC=CC=C6)O)O)C)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 1 cf_457 itcm_i_21709 21710 Sanguirine 13855598 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)O CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)O 4 cf_458 itcm_i_21710 21711 Chelidonine 21771725 COC1=C(C2=C(C=C1)[C@H]3CC4=CC5=C(C=C4CCN3C2=O)OCO5)OC COC1=C(C2=C(C=C1)[C@H]3CC4=CC5=C(C=C4CCN3C2=O)OCO5)OC 2 cf_459 itcm_i_21711 21712 Stylopine 4312-32-7 6770 CHEMBL3343660 23358674 C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 2 SMIT19495 cf_460 TCMID_I_32023 | TCMID_I_20400 itcm_i_21712 21713 Histamine 64517-88-0 4431056 CC1=NN(C=C1N)C CC1=NN(C=C1N)C 1 cf_461 itcm_i_21713 21714 Cadine 522-97-4 34458 CHEMBL275097 23934770 COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC 2 cf_462 TCMID_I_32998 | TCMID_I_3057 | TCMID_I_23563 itcm_i_21714 21715 Tyramine 106776-25-4 5325719 US2017174646 CN1CCC2=C(C1)OC=C2 CN1CCC2=C(C1)OC=C2 1 cf_463 itcm_i_21715 21716 Berberine 2086-83-1 2353 CHEMBL295124 18501540 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC 3 cf_465 TCMID_I_24513 | TCMID_I_43340 | TCMID_I_2303 itcm_i_21716 21717 Meso-Chelidimerine 101609071 CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)C[C@@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)C[C@@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 6 cf_467 itcm_i_21717 21718 Chelidonine 476-32-4 197810 CHEMBL496867 21726876 CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 2 cf_469 TCMID_I_3502 itcm_i_21718 21719 Chelilutine 55950-32-8 443720 11135299 C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5 4 cf_470 TCMID_I_3507 itcm_i_21719 21720 Coptisine 3486-66-6 | 3486-66-6 72322 CHEMBL362071 22883103 C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 3 SMIT00107 cf_472 TCMID_I_4032 itcm_i_21720 21721 Ergosterol 57-87-4 444679 CHEMBL1232562 11731906 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_474 TCMID_I_7249 | TCMID_I_33453 itcm_i_21721 21722 Histamine 51-45-6 774 29968805 C1=C(NC=N1)CCN C1=C(NC=N1)CCN 1 cf_475 TCMID_I_9567 itcm_i_21722 21723 Sanguirine 2447-54-3 5154 CHEMBL417799 25603235 C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 4 cf_483 TCMID_I_19269 itcm_i_21723 21724 Sparteine 492-08-0 7014 CHEMBL412873 6517562 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4 0 cf_484 TCMID_I_16483 itcm_i_21724 21725 Tyramine 51-67-2 5610 CHEMBL11608 27986436 C1=CC(=CC=C1CCN)O C1=CC(=CC=C1CCN)O 1 cf_487 TCMID_I_22142 itcm_i_21725 21726 Albiflorin 39011-90-0 162355 28933095 CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 1 cf_489 itcm_i_21726 21727 Paeonioflorin 73358 22674837 C[C@@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C[C@@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 1 cf_490 itcm_i_21727 21728 Paeoniflorigenone 80454-42-8 133475 CHEMBL1077668 28317437 C[C@@]12CC(=O)[C@H]3C[C@@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O C[C@@]12CC(=O)[C@H]3C[C@@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O 1 cf_491 itcm_i_21728 21729 Galloylpaeoniflorin 122965-41-7 | 122965-41-7 46882879 CHEMBL1077642 17225532 C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O 2 SMIT00131 | SMIT00339 cf_492 TCMID_I_23564 itcm_i_21729 21730 Oxypaeoniflorin 39011-91-1 99650 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 1 cf_493 itcm_i_21730 21731 3-O-Galloyl Quinic Acid 17365-11-6 442988 CHEMBL3233512 21853132 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 1 cf_504 itcm_i_21731 21732 2,3-O-(S)-Hexahydroxydiphenoyl-D-Glucopyranose 11754973 CHEMBL478921 C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)O)OC2=O)O)O)O C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)O)OC2=O)O)O)O 2 cf_506 TCMID_I_42628 itcm_i_21732 21733 Paeoniflorigenone 98051525 C[C@]12CC(=O)[C@H]3C[C@]1(O[C@H]([C@H]3COC(=O)C4=CC=CC=C4)O2)O C[C@]12CC(=O)[C@H]3C[C@]1(O[C@H]([C@H]3COC(=O)C4=CC=CC=C4)O2)O 1 cf_514 itcm_i_21733 21734 Paeonol,Scopoletin 552-41-0 11092 CHEMBL1079227 21201807 CC(=O)C1=C(C=C(C=C1)OC)O CC(=O)C1=C(C=C(C=C1)OC)O 1 SMIT18384 cf_519 TCMID_I_23530 | TCMID_I_40463 | TCMID_I_40464 | TCMID_I_40465 | TCMID_I_40466 | TCMID_I_16521 itcm_i_21734 21735 Pedunculagin 118014-30-5 | 7045-42-3 5320441 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 4 SMIT00659 cf_521 itcm_i_21735 21736 Peonin 5488811 COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 cf_522 itcm_i_21736 21737 Phenol 108-95-2 | 108-95-2 996 CHEMBL14060 29968805 C1=CC=C(C=C1)O C1=CC=C(C=C1)O 1 SMIT02376 cf_523 TCMID_I_24020 | TCMID_I_24994 | TCMID_I_17075 itcm_i_21737 21738 Pyrethrin I 121-21-1 5281045 28590217 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C 0 cf_524 TCMID_I_41456 | TCMID_I_18241 itcm_i_21738 21739 Tellimagrandin I 9918701 CHEMBL450376 25709710 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O 4 cf_527 itcm_i_21739 21740 Agarospirol,Hinesol 59331-07-6 | 23811-08-7 289964 26495637 CC1CCC=C(C12CCC(C2)C(C)(C)O)C CC1CCC=C(C12CCC(C2)C(C)(C)O)C 0 SMIT00271 cf_533 itcm_i_21740 21741 β-Elemol 6429032 27664083 CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O 0 cf_535 itcm_i_21741 21742 Atractylenolide I 73069-13-3 5321018 CHEMBL449520 29073620 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C 0 cf_537 TCMID_I_30054 | TCMID_I_1965 itcm_i_21742 21743 Atractylone 6989-21-5 | 6989-21-5 3080635 CHEMBL486189 20165926 CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C 1 SMIT00008 cf_539 TCMID_I_1971 | TCMID_I_32963 | TCMID_I_32964 | TCMID_I_30179 itcm_i_21743 21744 Pulsatiloside A 399208 23007852 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O 0 cf_547 TCMID_I_18180 itcm_i_21744 21745 Leontoside B 135010-56-9 6444021 1367886 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC5C(C(C(CO5)O)O)O)O)O 2 cf_549 TCMID_I_12638 | TCMID_I_12633 itcm_i_21745 21746 Leontoside A 159813 28911735 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 cf_550 itcm_i_21746 21747 Calcoside D 159898 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 cf_551 itcm_i_21747 21748 Pulsatilloside C 162341-28-8 10772188 CHEMBL3391872 23007852 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O 0 cf_569 TCMID_I_29035 itcm_i_21748 21749 Cyjapogenin A 16093728 17077552 CC1=C(C=CO1)[C@@H]2CC[C@H]3[C@H](C2=O)CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C CC1=C(C=CO1)[C@@H]2CC[C@H]3[C@H](C2=O)CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C 1 cf_579 itcm_i_21749 21750 3',4'-Dihydroxyacetophenone 1197-09-7 14530 CHEMBL243161 22110954 CC(=O)C1=CC(=C(C=C1)O)O CC(=O)C1=CC(=C(C=C1)O)O 1 SMIT15097 cf_581 TCMID_I_5749 | TCMID_I_23180 itcm_i_21750 21751 Glaocogenin C Mono-D-Thevetoside 849201-84-9 21632986 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@@H]4CC=C3C2)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@@H]4CC=C3C2)C)C)O)OC)O 0 cf_582 itcm_i_21751 21752 Dictamnoside A 44560015 CHEMBL471091 21657075 C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@@H](CC3)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@@H](CC3)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O 0 cf_588 TCMID_I_5445 | TCMID_I_39128 itcm_i_21752 21753 Dictamnoside B 101938834 CC(C)([C@@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O CC(C)([C@@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O 0 cf_589 TCMID_I_5446 itcm_i_21753 21754 Obacunoic Acid 751-29-1 21140842 28901103 C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O C[C@@]12CC[C@@H]3[C@@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O 1 cf_604 TCMID_I_15874 itcm_i_21754 21755 Scopolin 531-44-2 346340 US8828954 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O 2 cf_609 itcm_i_21755 21756 Byakangelicin 15945069 CHEMBL1577345 CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC 3 cf_610 itcm_i_21756 21757 Neobyakangelicol 35214-82-5 | 35214-82-5 616064 CHEMBL1699927 28822155 CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O 3 SMIT00997 cf_616 TCMID_I_15340 itcm_i_21757 21758 Dahuribirin E 11135677 CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C=C4C(=C3OC[C@H](C(C)(C)O)O)C=CO4)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C=C4C(=C3OC[C@H](C(C)(C)O)O)C=CO4)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C 5 cf_626 itcm_i_21758 21759 Exaltolide 3537-83-5 77076 17393283 C1CCCCCCC(=O)OCCCCCC1 C1CCCCCCC(=O)OCCCCCC1 0 cf_632 itcm_i_21759 21760 Isoimperatorin 482-45-1 | 482-45-1 68081 CHEMBL448060 20082250 CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C 3 SMIT00133 cf_635 TCMID_I_11459 | TCMID_I_28542 itcm_i_21760 21761 Neobyakangelicol 92468408 CC(=C)[C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O CC(=C)[C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O 3 cf_641 itcm_i_21761 21762 Nodakenin 495-31-8 73191 CHEMBL459825 28407357 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 cf_642 TCMID_I_15638 itcm_i_21762 21763 (+)-Oxypeucedanin 26091-73-6 33306 CHEMBL510120 28754032 CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C 3 cf_647 itcm_i_21763 21764 Oxypeucedanin Methanolate 52939-12-5 15945061 CHEMBL1347823 CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC 3 cf_648 TCMID_I_29747 itcm_i_21764 21765 Pabulenol 3009225 14648403 CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O 3 cf_649 TCMID_I_16477 MOL005792 itcm_i_21765 21766 Acetic Acid,Propionic Acid 64-19-7 176 CHEMBL539 25154594 CC(=O)O CC(=O)O 0 cf_658 TCMID_I_29131 | TCMID_I_39175 | TCMID_I_23287 itcm_i_21766 21767 Stemonidine 15983991 CHEMBL482474 26027114 CC[C@H]1[C@@H]2[C@@H]3CC[C@H](N3CCC[C@H]2O[C@]14C=C(C(=O)O4)C)[C@@H]5C[C@@H](C(=O)O5)C CC[C@H]1[C@@H]2[C@@H]3CC[C@H](N3CCC[C@H]2O[C@]14C=C(C(=O)O4)C)[C@@H]5C[C@@H](C(=O)O5)C 0 cf_659 TCMID_I_26201 itcm_i_21767 21768 Didehydrotuberostemonine 102126216 CC[C@@H]1[C@@H]2CCCCN3C2=C(C=C3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@@H]5C CC[C@@H]1[C@@H]2CCCCN3C2=C(C=C3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@@H]5C 1 cf_664 itcm_i_21768 21769 Epi-Bisdehydrotuberostemonine J 106861-40-9 11632127 CC[C@@H]1[C@H]2CCCCN3C2=C(C=C3[C@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C CC[C@@H]1[C@H]2CCCCN3C2=C(C=C3[C@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C 1 SMIT00292 cf_665 TCMID_I_5470 itcm_i_21769 21770 Malic Acid 97-67-6 222656 22569531 C([C@@H](C(=O)O)O)C(=O)O C([C@@H](C(=O)O)O)C(=O)O 0 cf_668 MOL001468 itcm_i_21770 21771 Stemonine 11174276 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(=O)O4)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(=O)O4)C 0 cf_673 itcm_i_21771 21772 Tuberostemonine 6879/1/2 100781 CHEMBL517375 28580601 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C 0 cf_677 TCMID_I_22069 itcm_i_21772 21773 Tuberostemonone 134822-46-1 6426912 CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]3[C@H]1OC(=O)[C@H]3C)[C@@H]4C[C@@H](C(=O)O4)C CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]3[C@H]1OC(=O)[C@H]3C)[C@@H]4C[C@@H](C(=O)O4)C 0 SMIT00757 cf_681 TCMID_I_22073 itcm_i_21773 21774 Dihydropinosylvin 14531-52-3 442700 CHEMBL228120 17701569 C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O 2 SMIT15085 cf_683 TCMID_I_5693 itcm_i_21774 21775 Pinosylvin 22139-77-1 5280457 CHEMBL101506 27116968 C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O 2 SMIT17235 cf_685 TCMID_I_17406 itcm_i_21775 21776 Protostemonine 27495-40-5 25256772 16491444 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C 0 cf_686 TCMID_I_17978 itcm_i_21776 21777 Stemanthrene A 641760 CHEMBL480658 15679323 CC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=C3OC)O)O CC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=C3OC)O)O 2 cf_687 TCMID_I_20275 itcm_i_21777 21778 Stemanthrene B 11254675 CHEMBL480659 15679323 CC1=C(C=C2CCC3=C(C2=C1O)C=CC(=C3OC)O)OC CC1=C(C=C2CCC3=C(C2=C1O)C=CC(=C3OC)O)OC 2 cf_688 TCMID_I_20276 itcm_i_21778 21779 Stemanthrene C 11370042 CHEMBL480660 20890808 CC1=C2CCC3=C(C2=C(C(=C1O)C)OC)C=CC(=C3OC)O CC1=C2CCC3=C(C2=C(C(=C1O)C)OC)C=CC(=C3OC)O 2 cf_689 TCMID_I_20277 itcm_i_21779 21780 Stemanthrene D 188543-66-0 11358117 CHEMBL444939 15679323 CC1=C2CCC3=C(C2=C(C=C1O)OC)C=CC(=C3OC)O CC1=C2CCC3=C(C2=C(C=C1O)OC)C=CC(=C3OC)O 2 cf_690 TCMID_I_20278 | TCMID_I_26174 itcm_i_21780 21781 Stilbostemin E 439900-95-5 642896 CHEMBL464236 18636375 COC1=CC(=CC(=C1)O)CCC2=C(C(=CC=C2)O)OC COC1=CC(=CC(=C1)O)CCC2=C(C(=CC=C2)O)OC 2 cf_693 TCMID_I_20365 | TCMID_I_26158 itcm_i_21781 21782 Stilbostemin G 11254745 CHEMBL481450 15679323 CC1=C(C=C(C=C1OC)CCC2=C(C(=CC=C2)O)OC)O CC1=C(C=C(C=C1OC)CCC2=C(C(=CC=C2)O)OC)O 2 cf_694 TCMID_I_20366 itcm_i_21782 21783 Dehydroprotostemonine 10916702 12877922 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC=C4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC=C4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C 0 cf_695 TCMID_I_4963 itcm_i_21783 21784 Oxyprotostemonine 70698145 C[C@H]1C[C@H](OC1=O)[C@@H]2C[C@@H]3[C@@H]4N2CCC[C@@]5([C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O3 C[C@H]1C[C@H](OC1=O)[C@@H]2C[C@@H]3[C@@H]4N2CCC[C@@]5([C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C)O3 0 cf_697 TCMID_I_16459 itcm_i_21784 21785 Oxystemokerrin 11350254 CC[C@@H]([C@@H]1CC[C@@H]2[C@@H]3N1CCC[C@@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C)O2)O CC[C@@H]([C@@H]1CC[C@@H]2[C@@H]3N1CCC[C@@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C)O2)O 0 cf_698 TCMID_I_26204 itcm_i_21785 21786 Stemocochinin 24769901 CHEMBL256145 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H]([C@H](O4)[C@H]5C=C(C(=O)O5)C)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H]([C@H](O4)[C@H]5C=C(C(=O)O5)C)C 0 cf_700 itcm_i_21786 21787 Stemofoline 70697717 26376282 CCCC[C@@]12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C CCCC[C@@]12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C 0 cf_701 itcm_i_21787 21788 Parvistemonine 101160221 12877922 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@H]3[C@@H]4[C@@H](O[C@H]5[C@@H]4OC(=O)[C@H]5C)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@H]3[C@@H]4[C@@H](O[C@H]5[C@@H]4OC(=O)[C@H]5C)C 0 cf_702 TCMID_I_16680 itcm_i_21788 21789 Pyridostemin 11131804 23045553 C[C@H]\1[C@@H]2[C@@H]3[C@H]4CCCN3CCC[C@@]2(O4)O/C1=C\5/C(=C(C(=O)O5)C)OC C[C@H]\1[C@@H]2[C@@H]3[C@H]4CCCN3CCC[C@@]2(O4)O/C1=C\5/C(=C(C(=O)O5)C)OC 0 cf_703 TCMID_I_26205 itcm_i_21789 21790 Lilioside C 10588-30-4 57369524 C(C1[C@@H](C(C([C@@H](O1)OC(CO)CO)O)O)O)O C(C1[C@@H](C(C([C@@H](O1)OC(CO)CO)O)O)O)O 0 cf_704 itcm_i_21790 21791 Colchicine 64-86-8 6167 CHEMBL107 28389280 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC 2 cf_707 TCMID_I_3911 itcm_i_21791 21792 Regaloside A 15589787 C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 cf_711 itcm_i_21792 21793 Cyanidin-3-O-β-Rutinoside-7-O-β-Glucoside 25087682 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O 3 cf_714 itcm_i_21793 21794 Ent-Isopimara-15-En-α,α-Diol 637235 C[C@@]1(CC[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2(C1)O)(C)C)O)C)C=C C[C@@]1(CC[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2(C1)O)(C)C)O)C)C=C 0 cf_717 itcm_i_21794 21795 Pinusolide 31685-80-0 161721 CHEMBL425068 23831466 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC 0 cf_719 TCMID_I_32749 | TCMID_I_17408 itcm_i_21795 21796 Epigoitrin 13190-34-6 3034683 CHEMBL508652 21778185 C=CC1CNC(=S)O1 C=CC1CNC(=S)O1 0 cf_726 itcm_i_21796 21797 Indoxyl-β-Glucoside 487-60-5 258533 CHEMBL1561942 25597045 C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O 2 cf_727 itcm_i_21797 21798 Indirubin 479-41-4 5359405 25789073 C1=CC=C2C(=C1)/C(=C\3/C(=O)C4=CC=CC=C4N3)/C(=O)N2 C1=CC=C2C(=C1)/C(=C\3/C(=O)C4=CC=CC=C4N3)/C(=O)N2 2 cf_728 MOL002309 itcm_i_21798 21799 Indigotin 482-89-3 5318432 CHEMBL599552 23749163 C1=CC=C2C(=C1)C(=O)/C(=C\3/C(=O)C4=CC=CC=C4N3)/N2 C1=CC=C2C(=C1)C(=O)/C(=C\3/C(=O)C4=CC=CC=C4N3)/N2 2 cf_735 MOL001781 itcm_i_21799 21800 Indirubin 479-41-4 5318433 CHEMBL1276127 23749163 C1=CC=C2C(=C1)/C(=C/3\C(=O)C4=CC=CC=C4N3)/C(=O)N2 C1=CC=C2C(=C1)/C(=C/3\C(=O)C4=CC=CC=C4N3)/C(=O)N2 2 cf_736 MOL001782 itcm_i_21800 21801 Isaindigotidione 6325413 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CCCN3C(=O)C4=C2C(=O)NC5=CC=CC=C54 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CCCN3C(=O)C4=C2C(=O)NC5=CC=CC=C54 3 cf_740 itcm_i_21801 21802 Isatin 91-56-5 7054 CHEMBL326294 22969614 C1=CC=C2C(=C1)C(=O)C(=O)N2 C1=CC=C2C(=C1)C(=O)C(=O)N2 1 SMIT15968 cf_741 TCMID_I_11187 MOL001785 itcm_i_21802 21803 4-(1,2,3-Trihydroxypropyl)-2,6-Dimethoxyphenyl-1-O-β-D-Glucopyranoside 16681231 CHEMBL227793 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]([C@H](CO)O)O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]([C@H](CO)O)O 1 cf_746 itcm_i_21803 21804 Tryptanthrine 13220-57-0 | 13220-57-0 73549 CHEMBL306946 11937358 C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2 C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2 3 SMIT00359 | SMIT18093 cf_747 TCMID_I_22043 | TCMID_I_23223 itcm_i_21804 21805 Lobelanidine 12018179 CN1[C@H](CCC[C@H]1C[C@H](C2=CC=CC=C2)O)C[C@@H](C3=CC=CC=C3)O CN1[C@H](CCC[C@H]1C[C@H](C2=CC=CC=C2)O)C[C@@H](C3=CC=CC=C3)O 2 cf_750 itcm_i_21805 21806 Radicamine A 10083681 CHEMBL454551 16805542 COC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O COC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O 1 cf_754 TCMID_I_27863 | TCMID_I_18509 itcm_i_21806 21807 Radicamine B 188744-98-1 10036605 C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O 1 cf_755 itcm_i_21807 21808 3-Acetamino-5-Methyl Isooxazole 64603-91-4 3448 22825433 C1CNCC2=C1C(=O)NO2 C1CNCC2=C1C(=O)NO2 1 cf_756 itcm_i_21808 21809 2-Undecanone 15445551 CCC(=CC(CC)(CC)O)CC CCC(=CC(CC)(CC)O)CC 0 cf_758 itcm_i_21809 21810 Pentaldehyde Oxime 15364-56-4 84883 22179326 CC(=O)CN(C)C CC(=O)CN(C)C 0 cf_759 itcm_i_21810 21811 12,13-Epoxy-9-Hydroxynodeca-7,10-Dienoic Acid 639573 CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)OC)OC)O)O CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)OC)OC)O)O 1 cf_763 itcm_i_21811 21812 Anethole 15939502 US2017362216 C[C@H]1CCOC2=CC=CC=C12 C[C@H]1CCOC2=CC=CC=C12 1 cf_765 itcm_i_21812 21813 Shogaol 456-59-7 2893 CHEMBL1480987 21897724 CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O 1 cf_767 itcm_i_21813 21814 α-Aminobutyric Acid 78191-00-1 537505 26600684 CC(=O)N(C)OC CC(=O)N(C)OC 0 cf_768 itcm_i_21814 21815 β-Aminobutyric Acid 2835-81-6 6657 CHEMBL55242 22433862 CCC(C(=O)O)N CCC(C(=O)O)N 0 cf_769 TCMID_I_25604 itcm_i_21815 21816 Baicalin 1549028 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)O)O 3 cf_770 itcm_i_21816 21817 Baicalein 636815 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O 3 cf_771 TCMID_I_2105 itcm_i_21817 21818 Methyl-2-Chloropropenoate 6214-28-4 643136 C/C(=C\C(=O)O)/Cl C/C(=C\C(=O)O)/Cl 0 cf_773 itcm_i_21818 21819 β-Aminobutyric Acid 3775-72-2 2761506 24737081 C[C@@H](CC(=O)O)N C[C@@H](CC(=O)O)N 0 cf_774 itcm_i_21819 21820 Choline 62-49-7 305 CHEMBL920 29065941 C[N+](C)(C)CCO C[N+](C)(C)CCO 0 cf_776 TCMID_I_3589 itcm_i_21820 21821 Coniine 458-88-8 441072 CHEMBL2287063 28168558 CCC[C@H]1CCCCN1 CCC[C@H]1CCCCN1 0 cf_777 TCMID_I_3988 itcm_i_21821 21822 Protocatechuic Aldehyde 139-85-5 | 139-85-5 8768 CHEMBL222021 22885041 C1=CC(=C(C=C1C=O)O)O C1=CC(=C(C=C1C=O)O)O 1 SMIT00460 | SMIT02374 cf_788 TCMID_I_23265 | TCMID_I_24992 | TCMID_I_25913 itcm_i_21822 21823 4'-Hydroxywogonin,5,7-Dihydroxy-8-Methoxylflavone 57096-02-3 | 57096-02-3 5322078 CHEMBL245712 20862635 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O 3 SMIT00986 | SMIT15927 cf_792 TCMID_I_10828 | TCMID_I_32126 | TCMID_I_33255 MOL002933 itcm_i_21823 21824 Scutellarein 529-53-3 | 529-53-3 5281697 CHEMBL55415 22944352 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O 3 SMIT00166 cf_794 TCMID_I_19567 itcm_i_21824 21825 Wogonin 632-85-9 | 632-85-9 5281703 CHEMBL16171 22885972 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O 3 SMIT00392 cf_796 TCMID_I_22702 itcm_i_21825 21826 1-(3,4-Dihydroxyphenyl)-6,7-Dihydroxy-1,2-Dihydrophthalene-2,3-Dicarboxylic Acid 130752-21-5 3035586 2236297 C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O 2 cf_799 itcm_i_21826 21827 Asparagine 3130-87-8 236 22693425 C(C(C(=O)O)N)C(=O)N C(C(C(=O)O)N)C(=O)N 0 cf_801 itcm_i_21827 21828 Isoraifolin 552-57-8 5377847 28758426 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 cf_807 itcm_i_21828 21829 D-8-Acetoxycarvotacetone 2728764 CC1=CC[C@@H](CC1=O)C(C)(C)OC(=O)C CC1=CC[C@@H](CC1=O)C(C)(C)OC(=O)C 0 cf_808 MOL011613 itcm_i_21829 21830 2-Hexanol 26549-24-6 6993810 28755292 CCCC[C@@H](C)O CCCC[C@@H](C)O 0 cf_812 MOL002743 itcm_i_21830 21831 Menthol 15356-60-2 165675 CHEMBL2106989 14757700 C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C 0 SMIT02287 cf_816 MOL000671 itcm_i_21831 21832 Menthyl Acetate 146502-80-9 6432249 28034900 C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C 0 cf_819 itcm_i_21832 21833 Dauricine 524-17-4 73400 CHEMBL442717 22262930 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC 4 cf_821 TCMID_I_4684 MOL001965 itcm_i_21833 21834 Magnoflorine 2141/9/5 73337 CHEMBL235428 24709313 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2 cf_822 TCMID_I_13367 | TCMID_I_32641 itcm_i_21834 21835 Menisperine 25342-82-9 | 17669-18-0 161487 CHEMBL1186240 28750557 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C 2 SMIT00077 cf_829 TCMID_I_13709 itcm_i_21835 21836 Caryophellene 87-44-5 | 87-44-5 5354499 29393581 C/C/1=C\CCC(=C)C2CC(C2CC1)(C)C C/C/1=C\CCC(=C)C2CC(C2CC1)(C)C 0 SMIT01675 | SMIT01737 cf_836 TCMID_I_34149 itcm_i_21836 21837 1,2,4-Trimethylcyclohexane 2234-75-5 91517 13680096 CC1CCC(C(C1)C)C CC1CCC(C(C1)C)C 0 cf_838 itcm_i_21837 21838 Hexanol 111-27-3 | 25917-35-5 8103 CHEMBL14085 22970999 CCCCCCO CCCCCCO 0 SMIT00419 cf_840 TCMID_I_23200 | TCMID_I_33648 | TCMID_I_9513 | TCMID_I_24614 itcm_i_21838 21839 Luteolin 491-70-3 5280445 CHEMBL151 23122135 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 cf_841 TCMID_I_13130 itcm_i_21839 21840 γ-Nolactone 104-61-0 7710 CHEMBL191935 20492154 CCCCCC1CCC(=O)O1 CCCCCC1CCC(=O)O1 0 cf_842 TCMID_I_15671 | TCMID_I_39279 | TCMID_I_24876 itcm_i_21840 21841 Geraniol,Sabinene Hydrate 106-24-1 637566 CHEMBL25719 29070885 CC(=CCC/C(=C/CO)/C)C CC(=CCC/C(=C/CO)/C)C 0 cf_850 TCMID_I_36852 | TCMID_I_37778 | TCMID_I_39853 | TCMID_I_40870 | TCMID_I_40871 | TCMID_I_40872 | TCMID_I_8311 itcm_i_21841 21842 Lecithin 34957-08-9 161844 15710348 CCCCCC(C(CC(C(CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C(CC(C(CC(C(C)I)I)I)I)I)I)I)I)I)I CCCCCC(C(CC(C(CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C(CC(C(CC(C(C)I)I)I)I)I)I)I)I)I)I 0 cf_853 itcm_i_21842 21843 Cephalin 454705 US6602861 COCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCOC COCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCOC 0 cf_855 itcm_i_21843 21844 Baihuaqianhuoside 5321499 CCC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CCC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 cf_857 TCMID_I_27322 itcm_i_21844 21845 Benzyl Alcohol O-β-D-Glucopyranoside,Campesterol 4304/12/5 188977 CHEMBL2336738 18828996 C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_858 TCMID_I_29856 MOL001337 itcm_i_21845 21846 Crenulatin 63026-02-8 5316128 CHEMBL1395434 18545936 CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT14794 cf_864 TCMID_I_4226 | TCMID_I_27323 itcm_i_21846 21847 Ethyl β-D-Glucopyranoside 3198-49-0 121667 22047180 CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 cf_870 TCMID_I_7438 | TCMID_I_27314 | TCMID_I_37128 MOL000304 itcm_i_21847 21848 Isopropyl β-D-Glucopyranoside 5391-17-3 21572943 CHEMBL3326714 27866333 CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 cf_880 TCMID_I_27311 itcm_i_21848 21849 Junipediol A 29-O-β-D-Glucopyranoside 38363186 COC1=C(C=CC(=C1)[C@H](CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=C(C=CC(=C1)[C@H](CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 cf_881 itcm_i_21849 21850 Trans-P-Menthane-1α,2β,8-Triol 10821461 C[C@@]1(CC[C@H](C[C@@H]1O)C(C)(C)O)O C[C@@]1(CC[C@H](C[C@@H]1O)C(C)(C)O)O 0 cf_883 itcm_i_21850 21851 Cis-P-Menth-2-Ene-1α,7,8-Triol 10750048 CC(C)([C@@H]1CC[C@@](C=C1)(CO)O)O CC(C)([C@@H]1CC[C@@](C=C1)(CO)O)O 0 cf_885 itcm_i_21851 21852 Trans-P-Menth-2-Ene-1α,7,8-Triol 10679120 CC(C)([C@@H]1CC[C@](C=C1)(CO)O)O CC(C)([C@@H]1CC[C@](C=C1)(CO)O)O 0 cf_886 itcm_i_21852 21853 Picraquassioside A 10548876 COC1=C2C(=CC(=C1CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=CO2 COC1=C2C(=CC(=C1CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=CO2 2 cf_890 TCMID_I_27320 itcm_i_21853 21854 Psoralen 66-97-7 | 66-97-7 6199 CHEMBL164660 22407843 C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 3 SMIT00134 cf_891 TCMID_I_18072 itcm_i_21854 21855 Hexadecane 544-76-3 11006 CHEMBL134994 22909967 CCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC 0 SMIT18472 cf_902 TCMID_I_23931 | TCMID_I_32503 | TCMID_I_34779 | TCMID_I_9484 itcm_i_21855 21856 Laurotetanine 128-76-7 31415 CHEMBL464098 29454020 COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC 2 cf_904 TCMID_I_12569 MOL013195 itcm_i_21856 21857 Piperlonguminine,Piplartine 20069-09-4 637858 CHEMBL465843 28913568 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O 1 SMIT17254 cf_909 TCMID_I_17458 | TCMID_I_26860 itcm_i_21857 21858 Sesamin 607-80-7 72307 CHEMBL252915 23337743 C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 2 cf_910 TCMID_I_37112 | TCMID_I_19762 itcm_i_21858 21859 Tetrahydropiperic Acid 41917-45-7 5321853 C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O 1 SMIT01159 cf_912 TCMID_I_32026 MOL000784 itcm_i_21859 21860 1-Undecylenyl-3,4-Methylenedioxybenzene 21159019 C=CCCCCCCCCCC1=CC2=C(C=C1)OCO2 C=CCCCCCCCCCC1=CC2=C(C=C1)OCO2 1 cf_913 itcm_i_21860 21861 Clusin 44575398 CHEMBL479701 15748631 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2O)CC3=CC4=C(C=C3)OCO4 2 cf_917 itcm_i_21861 21862 Piperenol A 1951/3/6 5794 CHEMBL1201131 28899750 CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 1 cf_919 itcm_i_21862 21863 Heterotropan 73036-51-8 126324 11844692 CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C 2 cf_920 TCMID_I_9470 | TCMID_I_34425 itcm_i_21863 21864 (E)-Citral,3,7-Dimethylocta-2,6-Diel,Citral-B 5392-40-5 638011 CHEMBL1080997 29968805 CC(=CCC/C(=C/C=O)/C)C CC(=CCC/C(=C/C=O)/C)C 0 SMIT14697 | SMIT18484 cf_924 TCMID_I_3761 | TCMID_I_23974 | TCMID_I_39185 | TCMID_I_39856 | TCMID_I_40875 | TCMID_I_43126 | TCMID_I_3760 itcm_i_21864 21865 (-)-Clusin 101717235 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](CO[C@H]2O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](CO[C@H]2O)CC3=CC4=C(C=C3)OCO4 2 cf_925 itcm_i_21865 21866 Cubeben Camphor 91750372 C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@](CC3)(C)O)C(C)C C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@](CC3)(C)O)C(C)C 0 cf_926 itcm_i_21866 21867 (-)-Cubebininolide 93395-16-5 13916150 CHEMBL479314 COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC 2 cf_930 TCMID_I_4308 MOL013189 itcm_i_21867 21868 Dihydroanhydropodorhizol 40456-50-6 | 40456-50-6 442835 CHEMBL471067 26091020 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 2 SMIT01131 cf_932 TCMID_I_5542 MOL013199 itcm_i_21868 21869 (1α,2β,5α,8α10α)-1,10-Epoxy-2-Hydroxy-3,7(11)-Guaiadien-12,8-Olide 11299991 CHEMBL501119 CC1=C[C@H]([C@]23[C@H]1CC4=C(C(=O)O[C@H]4C[C@]2(O3)C)C)O CC1=C[C@H]([C@]23[C@H]1CC4=C(C(=O)O[C@H]4C[C@]2(O3)C)C)O 0 cf_935 TCMID_I_7113 itcm_i_21869 21870 Hemiariensin 13939342 CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)CO CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)CO 2 cf_937 MOL013193 itcm_i_21870 21871 Heterotropan 13846426 US6969778 C[C@@H]1[C@@H]([C@H]([C@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C C[C@@H]1[C@@H]([C@H]([C@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C 2 cf_938 itcm_i_21871 21872 (8R,8'R)-4-Hydroxycubebinone 3013841 CHEMBL482034 15679319 COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4 COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4 2 cf_939 TCMID_I_9948 itcm_i_21872 21873 (8R,8'R,9'S)-5-Methoxyclusin 11259008 CHEMBL482233 15679319 COC1=CC(=CC2=C1OCO2)C[C@H]3CO[C@@H]([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O COC1=CC(=CC2=C1OCO2)C[C@H]3CO[C@@H]([C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC)O 2 cf_942 TCMID_I_13891 itcm_i_21873 21874 α-O-Methylcubebin 44575384 CHEMBL520915 15568798 CO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 CO[C@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 cf_943 TCMID_I_14257 itcm_i_21874 21875 (5α,8α)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide 3013843 CHEMBL501260 15679319 CC1=C2[C@@H](CC3=C(C(=O)O[C@H]3C1)C)C(=CC2=O)C CC1=C2[C@@H](CC3=C(C(=O)O[C@H]3C1)C)C(=CC2=O)C 0 cf_944 TCMID_I_16329 itcm_i_21875 21876 Piperenol A 14890278 C1=CC=C(C=C1)C(=O)OCC2=C[C@H]([C@@H]([C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OCC2=C[C@H]([C@@H]([C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O 2 cf_945 itcm_i_21876 21877 Piperenol B 14890284 C1=CC=C(C=C1)C(=O)OC[C@]2(C=C[C@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O C1=CC=C(C=C1)C(=O)OC[C@]2(C=C[C@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O 2 cf_946 itcm_i_21877 21878 (-)-Thujaplicatin Trimethyl Ether 10516-73-1 384878 CHEMBL1990222 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)OC COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)OC 2 cf_947 TCMID_I_21329 itcm_i_21878 21879 1-(2,4,5-Trimethoxyphenyl)-1,2-Propanedione 2020-84-0 15172937 CHEMBL450829 CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC 1 cf_948 TCMID_I_21912 | TCMID_I_34426 itcm_i_21879 21880 (+)-Zeylenol 14283261 C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H](C=C[C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H](C=C[C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3)O)O 2 cf_949 itcm_i_21880 21881 Corilagin 23094-69-1 12303949 12516452 C1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O 3 cf_950 itcm_i_21881 21882 9,10-Dihydroxystearic Acid 441460 29968805 CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O 0 cf_952 itcm_i_21882 21883 Rhamnetin-3-Galactoside 62858-07-5 10344991 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 3 cf_961 itcm_i_21883 21884 D-Mannose 579-36-2 206 29968805 C(C1C(C(C(C(O1)O)O)O)O)O C(C1C(C(C(C(O1)O)O)O)O)O 0 cf_962 TCMID_I_32832 itcm_i_21884 21885 Isoguvacine 64603-90-3 3765 CHEMBL39071 22529813 C1CNCC=C1C(=O)O C1CNCC=C1C(=O)O 0 cf_964 TCMID_I_23242 itcm_i_21885 21886 Dodecenoic Acid 65423-25-8 125207 15790415 C=CCCCCCCCCCC(=O)O C=CCCCCCCCCCC(=O)O 0 cf_972 itcm_i_21886 21887 Proanthocyanidin B2,Procyanidinb2 29106-49-8 122738 CHEMBL38714 16536579 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT17307 cf_977 TCMID_I_17855 | TCMID_I_23215 itcm_i_21887 21888 Dl-Isoborneol 124-76-5 230920 29695905 C[C@]12CC[C@@H](C1(C)C)C[C@@H]2O C[C@]12CC[C@@H](C1(C)C)C[C@@H]2O 0 cf_982 itcm_i_21888 21889 Camphor 5284500 24975258 C[C@]12CC[C@@H](C1(C)C)CC2=O C[C@]12CC[C@@H](C1(C)C)CC2=O 0 cf_987 itcm_i_21889 21890 γ-Caryophyllene 16667688 C/C/1=C\CC(=C)[C@H]2CC([C@@H]2CC1)(C)C C/C/1=C\CC(=C)[C@H]2CC([C@@H]2CC1)(C)C 0 cf_988 itcm_i_21890 21891 Dipterocarpol 471-69-2 441676 CHEMBL224816 27294416 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C 0 cf_989 TCMID_I_6501 itcm_i_21891 21892 Dryobalanone 17939-10-5 12309393 CC(=CCC[C@@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C CC(=CCC[C@@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C 0 cf_990 TCMID_I_6609 itcm_i_21892 21893 D-Isoborneol 16725-71-6 6973640 C[C@]12CC[C@H](C1(C)C)C[C@@H]2O C[C@]12CC[C@H](C1(C)C)C[C@@H]2O 0 cf_993 MOL002023 itcm_i_21893 21894 Corylidin 5316096 22228944 CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C 4 SMIT14763 cf_997 TCMID_I_4107 itcm_i_21894 21895 Isopsoralidin 3564-61-2 12304285 22228944 CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C 4 SMIT16072 cf_1000 TCMID_I_11629 itcm_i_21895 21896 Isoneobavachalcone 5318608 US2014335050 COC1=C(C=C(C(=C1)O)C=O)C(=O)/C=C/C2=CC=C(C=C2)O COC1=C(C=C(C(=C1)O)C=O)C(=O)/C=C/C2=CC=C(C=C2)O 2 cf_1002 TCMID_I_11554 itcm_i_21896 21897 Daucosterol 474-58-8 296119 CHEMBL197711 11413487 CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C 0 cf_1003 itcm_i_21897 21898 Bavachinin 122835 22228944 CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C 2 cf_1004 itcm_i_21898 21899 Bavachromene 41743-38-8 5321800 CHEMBL448217 28777876 CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)C CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)C 2 cf_1005 TCMID_I_2175 | TCMID_I_10334 itcm_i_21899 21900 Psoralenol 70522-30-4 5320772 22228944 CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C 3 SMIT17359 cf_1006 TCMID_I_18073 itcm_i_21900 21901 Corylil 44257227 22228944 C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)C=O)O C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)C=O)O 3 cf_1007 TCMID_I_4110 itcm_i_21901 21902 Bakuchalcone 84575-13-3 6476086 11270732 CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O 2 cf_1008 TCMID_I_2123 itcm_i_21902 21903 Bakuchicin 4412-93-5 3083848 CHEMBL499847 C1=CC2=C(C=CC(=O)O2)C3=C1C=CO3 C1=CC2=C(C=CC(=O)O2)C3=C1C=CO3 3 cf_1009 TCMID_I_30646 itcm_i_21903 21904 Psoralidin 18642-23-4 5281806 22025547 CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C 4 cf_1010 TCMID_I_18074 itcm_i_21904 21905 Psoralidin 2',3'-Oxide 44257529 CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C 4 cf_1011 itcm_i_21905 21906 Bavachalcone 28448-85-3 6450879 CHEMBL464428 10953322 CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C 2 cf_1012 TCMID_I_2171 | TCMID_I_2630 itcm_i_21906 21907 Bavacoumestan A 5321811 CC1(C(CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O)C CC1(C(CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O)C 4 cf_1013 TCMID_I_2176 itcm_i_21907 21908 Bakuchiol 10309-37-2 5468522 CHEMBL262344 11744296 CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C 1 cf_1014 TCMID_I_2081 | TCMID_I_43161 | TCMID_I_43164 | TCMID_I_23596 itcm_i_21908 21909 Sophoracoumestan A 14630492 21355238 CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)C CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)C 4 cf_1015 TCMID_I_20065 itcm_i_21909 21910 Neobavaisoflavone 41060-15-5 5320053 CHEMBL512693 19131395 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C 3 cf_1016 TCMID_I_15334 itcm_i_21910 21911 Bavacoumestan B 5321820 CC(C)(C1CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O CC(C)(C1CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O 4 cf_1018 TCMID_I_2177 itcm_i_21911 21912 Cyanidin-3-Xylosyl-Glucoside 6325002 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O 3 cf_1019 TCMID_I_4449 itcm_i_21912 21913 Delphinidin 13270-61-6 128853 CHEMBL276780 22458550 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O 3 cf_1020 TCMID_I_25930 | TCMID_I_5010 itcm_i_21913 21914 Atracyloside 5702200 29295576 CC(C)CC(=O)OC1C(C(C(OC1O[C@@H]2C[C@H]([C@H]3CC[C@@]45CC(CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] CC(C)CC(=O)OC1C(C(C(OC1O[C@@H]2C[C@H]([C@H]3CC[C@@]45CC(CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] 0 cf_1021 itcm_i_21914 21915 Hydroquinone 123-31-9 785 CHEMBL537 26795242 C1=CC(=CC=C1O)O C1=CC(=CC=C1O)O 1 cf_1022 TCMID_I_29081 | TCMID_I_34107 | TCMID_I_40326 | TCMID_I_9739 itcm_i_21915 21916 8-(δ2-Isopentenyl)-5,7,3',4'-Tetrahydroxyflavone 5318626 CC(=C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O CC(=C)CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O 3 cf_1025 TCMID_I_11587 | TCMID_I_31366 itcm_i_21916 21917 Xanthatin 26791-73-1 5281511 CHEMBL404466 29074359 C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2 C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2 0 cf_1027 TCMID_I_22739 itcm_i_21917 21918 Xanthumin 97546557 C[C@H]1C[C@@H]2[C@H](CC=C1[C@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@H](CC=C1[C@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 0 cf_1029 itcm_i_21918 21919 Caryophellene 101591657 C/C/1=C/CCC(=C)C2CC([C@@H]2CC1)(C)C C/C/1=C/CCC(=C)C2CC([C@@H]2CC1)(C)C 0 cf_1031 itcm_i_21919 21920 Chamigrene 29073 21744159 CC1=CCC2(CC1)C(=C)CCCC2(C)C CC1=CCC2(CC1)C(=C)CCCC2(C)C 0 cf_1033 itcm_i_21920 21921 Acetyl-Atractylodinol 5315531 12499077 CC(=O)OC/C=C/C#CC#C/C=C/C1=CC=CO1 CC(=O)OC/C=C/C#CC#C/C=C/C1=CC=CO1 1 cf_1034 TCMID_I_327 itcm_i_21921 21922 (4E,6E,12E)-3-Isovaleryloxy-Tetradeca-4,6,12-Triene-8,10-Diyne-1,14-Diol 92469128 CC(C)CC(=O)O[C@@H](CCO)/C=C/C=C/C#CC#C/C=C/CO CC(C)CC(=O)O[C@@H](CCO)/C=C/C=C/C#CC#C/C=C/CO 0 cf_1041 TCMID_I_11760 | TCMID_I_11761 itcm_i_21922 21923 β-Selinene 12309812 CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@H]2C1)C CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@H]2C1)C 0 cf_1044 itcm_i_21923 21924 (S)-5-Hydroxy-7-Methoxy-2-Phenylchroman-4-One,7-Hydroxy-5-Methoxyflavanone 480-37-5 73201 CHEMBL254613 22495442 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O 2 cf_1078 TCMID_I_1406 | TCMID_I_1420 | TCMID_I_36754 itcm_i_21924 21925 Methyl Cinmate 103-26-4 637520 CHEMBL55060 29968805 COC(=O)/C=C/C1=CC=CC=C1 COC(=O)/C=C/C1=CC=CC=C1 1 cf_1080 TCMID_I_33816 | TCMID_I_38560 | TCMID_I_38852 | TCMID_I_14238 MOL000249 itcm_i_21925 21926 Cinmaldehyde 104-55-2 | 104-55-2 637511 CHEMBL293492 29267982 C1=CC=C(C=C1)/C=C/C=O C1=CC=C(C=C1)/C=C/C=O 1 SMIT00089 cf_1081 TCMID_I_3693 | TCMID_I_28976 | TCMID_I_33398 | TCMID_I_37966 | TCMID_I_40866 | TCMID_I_40867 | TCMID_I_40868 | TCMID_I_43345 | TCMID_I_24597 itcm_i_21926 21927 Rhamnocitrin 569-92-6 5320946 CHEMBL442289 24685503 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O 3 SMIT02506 cf_1082 TCMID_I_18667 MOL000251 itcm_i_21927 21928 Alpinetin 821279 COC1=CC(=CC2=C1C(=O)C[C@@H](O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1C(=O)C[C@@H](O2)C3=CC=CC=C3)O 2 cf_1084 MOL000228 itcm_i_21928 21929 2-Undecel 53448-07-0 | 112-44-7 5283356 CHEMBL451328 26604343 CCCCCCCC/C=C/C=O CCCCCCCC/C=C/C=O 0 SMIT00609 | SMIT01919 cf_1087 TCMID_I_23861 | TCMID_I_38037 MOL000115 itcm_i_21929 21930 3-Acetylaconitine 77181-26-1 102063144 20506817 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC 1 cf_1091 itcm_i_21930 21931 Aconitine 302-27-2 24832676 18306748 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC 1 cf_1092 itcm_i_21931 21932 Beiwutine 76918-93-9 101289637 29600653 CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN([C@H]3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN([C@H]3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC 1 cf_1093 itcm_i_21932 21933 Polyschistine A 96562-88-8 124895236 2801128 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)OC(=O)C)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)OC(=O)C)COC 1 cf_1096 TCMID_I_17658 itcm_i_21933 21934 Yuconitine 70578-24-4 11250863 28276004 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 cf_1097 itcm_i_21934 21935 Fenchone 1195-79-5 14525 CHEMBL2268554 25636489 CC1(C2CCC(C2)(C1=O)C)C CC1(C2CCC(C2)(C1=O)C)C 0 cf_1100 TCMID_I_7750 itcm_i_21935 21936 Kaempferol-7-O-Glucoside 25246267 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-])O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-])O 3 cf_1101 itcm_i_21936 21937 Myricetin 3-O-Rhamnoside 17912-87-7 5352000 CHEMBL1599224 17070780 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 cf_1102 TCMID_I_39374 | TCMID_I_25451 itcm_i_21937 21938 7,7''-Di-O-Methylcupressu-Flavone 5316884 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC 6 cf_1106 TCMID_I_6332 itcm_i_21938 21939 8(14),15-Isopimaradien-3β,19-Diol 59219-64-6 12313649 CHEMBL463903 C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C 0 cf_1111 itcm_i_21939 21940 Lambertianic Acid 4966-13-6 11869599 CHEMBL463690 16220788 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=COC=C3)(C)C(=O)O C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=COC=C3)(C)C(=O)O 1 cf_1116 TCMID_I_31413 itcm_i_21940 21941 Myricetin 529-44-2 5281672 CHEMBL164 25349334 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT18327 cf_1117 TCMID_I_23301 | TCMID_I_15162 itcm_i_21941 21942 Myricetin-3-O-α-L-Rhamnoside 17912-87-7 5281673 CHEMBL522983 22518080 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 cf_1118 TCMID_I_23102 itcm_i_21942 21943 16-Oxo-8(17),13-Labdadiene-15,19-Dioic Acid 93648880 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)O[C@H]3O)(C)C(=O)O C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)O[C@H]3O)(C)C(=O)O 0 cf_1119 itcm_i_21943 21944 γ-Heptalactone 31323-51-0 5325912 CCC[C@H]1CCC(=O)O1 CCC[C@H]1CCC(=O)O1 0 cf_1126 MOL004726 itcm_i_21944 21945 Bicyclo[3.1.1]Hept-2-Ene-2-Methanol, 6,6-Dimethyl,Myrtenol 6712-78-3 636475 16959031 CC1([C@@H]2CC=C([C@H]1C2)CO)C CC1([C@@H]2CC=C([C@H]1C2)CO)C 0 cf_1135 MOL001896 itcm_i_21945 21946 Saikogenin E 13715-23-6 21594254 24863358 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O 0 cf_1146 TCMID_I_19118 itcm_i_21946 21947 Saikosaponin A 20874-52-6 167928 CHEMBL3542194 29798527 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 cf_1149 TCMID_I_19127 itcm_i_21947 21948 22-Stigmasterol 9844717 US2004058908 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 cf_1159 itcm_i_21948 21949 Thymol 89-83-8 | 89-83-8 6989 CHEMBL29411 29191726 CC1=CC(=C(C=C1)C(C)C)O CC1=CC(=C(C=C1)C(C)C)O 1 SMIT00138 cf_1161 TCMID_I_21344 | TCMID_I_33530 | TCMID_I_34095 itcm_i_21949 21950 γ-Undecalactone 74568-05-1 441644 US9469590 CCCCCCC[C@H]1CCC(=O)O1 CCCCCCC[C@H]1CCC(=O)O1 0 cf_1163 MOL004610 itcm_i_21950 21951 Campesterol,Sitosterol 474-62-4 312822 11413487 CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 cf_1172 itcm_i_21951 21952 Tryptamine 61-54-1 1150 CHEMBL6640 26686552 C1=CC=C2C(=C1)C(=CN2)CCN C1=CC=C2C(=C1)C(=CN2)CCN 2 cf_1224 TCMID_I_22042 MOL010859 itcm_i_21952 21953 Calcium Oxalate 563-72-4 33005 CHEMBL3184709 29413701 C(=O)(C(=O)[O-])[O-].[Ca+2] C(=O)(C(=O)[O-])[O-].[Ca+2] 0 cf_1225 TCMID_I_32983 itcm_i_21953 21954 Hydrangenol 480-47-7 119199 CHEMBL69299 21582163 C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O 2 cf_1226 TCMID_I_9699 itcm_i_21954 21955 Dichrin B,Licarin B 51020-87-2 | 51020-87-2 5384942 C/C=C/C1=CC2=C(C(=C1)OC)OC([C@H]2C)C3=CC4=C(C=C3)OCO4 C/C=C/C1=CC2=C(C(=C1)OC)OC([C@H]2C)C3=CC4=C(C=C3)OCO4 2 SMIT00842 cf_1228 itcm_i_21955 21956 β-Dichroine 24159-07-7 63224 CHEMBL479432 22593757 C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O 2 cf_1230 TCMID_I_30909 itcm_i_21956 21957 Melampyroside 180531 C1C=C([C@@H]2[C@H]1C=COC2O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4 C1C=C([C@@H]2[C@H]1C=COC2O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)COC(=O)C4=CC=CC=C4 1 cf_1234 itcm_i_21957 21958 Isomartynoside 6476337 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O 2 cf_1237 itcm_i_21958 21959 Isoacteoside 6438553 US2013115180 CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(C4=CC(=C(C=C4)O)O)O CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(C4=CC(=C(C=C4)O)O)O 2 cf_1238 MOL007794 itcm_i_21959 21960 Stigmasterol 122544 US2005271791 CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 cf_1239 itcm_i_21960 21961 Hellicoside 2715-68-6 7 CHEMBL304009 21772815 CCN1C=NC2=C(N=CN=C21)N CCN1C=NC2=C(N=CN=C21)N 2 cf_1241 TCMID_I_42621 itcm_i_21961 21962 Raffinose 512-69-6 439242 CHEMBL603717 22886400 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O 0 cf_1243 TCMID_I_18511 itcm_i_21962 21963 Ursolic Acid 77-52-1 64945 CHEMBL169 27085377 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 cf_1244 TCMID_I_33475 | TCMID_I_33476 | TCMID_I_34926 | TCMID_I_36843 | TCMID_I_23043 itcm_i_21963 21964 Digiprolactone 1020-83-3 10868051 11710174 C1CCC(=O)OCCCCCC(=O)OCC1 C1CCC(=O)OCCCCCC(=O)OCC1 0 cf_1246 itcm_i_21964 21965 Hispidulin 7-Glucoside,Homoplataginin 17680-84-1 | 17680-84-1 5318083 CHEMBL480657 19924092 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 SMIT00717 cf_1253 TCMID_I_9616 | TCMID_I_29641 | TCMID_I_33246 itcm_i_21965 21966 Plantainoside B 9847922 12499603 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 2 cf_1260 TCMID_I_17494 itcm_i_21966 21967 Plantainoside C 45359577 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O 2 cf_1261 itcm_i_21967 21968 Plantainoside E 9831187 9654780 COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 cf_1263 itcm_i_21968 21969 Plantainoside F 101607230 COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 cf_1264 TCMID_I_17498 | TCMID_I_36454 itcm_i_21969 21970 Raffinose 44420456 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O 0 cf_1265 itcm_i_21970 21971 Dihydroagarofuran 3082158 C[C@H]1CCC[C@@]2(C13C[C@@H](CC2)C(O3)(C)C)C C[C@H]1CCC[C@@]2(C13C[C@@H](CC2)C(O3)(C)C)C 0 cf_1266 itcm_i_21971 21972 P-Methoxybenzylacetone 943-88-4 736889 CHEMBL72155 27443482 CC(=O)/C=C/C1=CC=C(C=C1)OC CC(=O)/C=C/C1=CC=C(C=C1)OC 1 cf_1269 TCMID_I_37867 itcm_i_21972 21973 β-Agarofuran 6431303 17599283 CC1([C@@H]2CCC3(CCC=C[C@]3(C2)O1)C)C CC1([C@@H]2CCC3(CCC=C[C@]3(C2)O1)C)C 0 cf_1271 itcm_i_21973 21974 Agarol 55303-98-5 72185 CHEMBL459814 15085406 C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C 1 cf_1273 itcm_i_21974 21975 α-Guaiene 3691/12/1 107152 11413487 CC1CCC(CC2=C1CCC2C)C(=C)C CC1CCC(CC2=C1CCC2C)C(=C)C 0 cf_1274 TCMID_I_40698 itcm_i_21975 21976 α-Agarofuran 5956/12/7 10857022 27806651 CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C 0 SMIT01709 cf_1277 TCMID_I_23340 itcm_i_21976 21977 Agarol 5956-13-8 101289698 22832811 C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)[C@H]1O)C(C)C C[C@H]1C[C@@H]2[C@H](CC(=O)C3=COC(=C23)[C@H]1O)C(C)C 1 cf_1279 TCMID_I_705 itcm_i_21977 21978 Agarospirol 92253383 C[C@@H]1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)C C[C@@H]1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)C 0 cf_1280 itcm_i_21978 21979 Ah20 21768737 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)OC4=C5C(=O)C=C(OC5=C(C=C4)O[C@@H]6[C@H]([C@H]([C@@H](C7=C6C(=O)C=C(O7)CCC8=CC=CC=C8)O)O)O)CCC9=CC=CC=C9)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)OC4=C5C(=O)C=C(OC5=C(C=C4)O[C@@H]6[C@H]([C@H]([C@@H](C7=C6C(=O)C=C(O7)CCC8=CC=CC=C8)O)O)O)CCC9=CC=CC=C9)O)O 7 cf_1285 itcm_i_21979 21980 Cleomiscosin C 84575-10-0 11464176 CHEMBL465491 11575966 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO 3 SMIT14715 cf_1289 TCMID_I_3831 itcm_i_21980 21981 Dehydrojinkoheremol 101013578 C[C@@H]1CC=CC2=CC[C@H](C[C@@]12C)C(C)(C)O C[C@@H]1CC=CC2=CC[C@H](C[C@@]12C)C(C)(C)O 0 cf_1290 itcm_i_21981 21982 Dihydroagarofuran 5956/9/2 21593552 22148431 C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C 0 cf_1291 TCMID_I_34578 itcm_i_21982 21983 3,4-Dihydroxydihydroagarofuran 11780067 CHEMBL2287548 C[C@]12CC[C@@H]3C[C@@]1([C@]([C@H](CC2)O)(C)O)OC3(C)C C[C@]12CC[C@@H]3C[C@@]1([C@]([C@H](CC2)O)(C)O)OC3(C)C 0 SMIT00783 cf_1293 TCMID_I_5806 itcm_i_21983 21984 (-)-1,10-Epoxy-Guaia-11-Ene 11117572 C[C@H]1CC[C@]23[C@H]1C[C@@H](CC[C@]2(O3)C)C(=C)C C[C@H]1CC[C@]23[C@H]1C[C@@H](CC[C@]2(O3)C)C(=C)C 0 cf_1297 TCMID_I_25781 | TCMID_I_28238 itcm_i_21984 21985 (+)-Guaia-1(10),11-Dien-9-One 22212095 C[C@H]1CCC2=C(C(=O)C[C@H](C[C@@H]12)C(=C)C)C C[C@H]1CCC2=C(C(=O)C[C@H](C[C@@H]12)C(=C)C)C 0 cf_1304 itcm_i_21985 21986 4-Hydroxydihydroagarofuran 21632942 US6486201 C[C@@]12CCC[C@@]([C@@]13C[C@@H](CC2)C(O3)(C)C)(C)O C[C@@]12CCC[C@@]([C@@]13C[C@@H](CC2)C(O3)(C)C)(C)O 0 cf_1306 TCMID_I_31180 itcm_i_21986 21987 7-Hydroxy-2-(2-Phenylethyl)Chromone 10890802 CHEMBL3593953 11911212 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=C(C=C3)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=C(C=C3)O 3 cf_1310 TCMID_I_10616 itcm_i_21987 21988 Isoagarotetrol 21636029 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O 2 cf_1311 TCMID_I_11196 itcm_i_21988 21989 Jinkoheremol 86747-08-2 159005 C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)(C)O C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)(C)O 0 cf_1312 itcm_i_21989 21990 (+)-Karanone 10398428 C[C@H]1CC=CC2=CC(=O)C(=C(C)C)C[C@]12C C[C@H]1CC=CC2=CC(=O)C(=C(C)C)C[C@]12C 0 cf_1315 TCMID_I_28251 itcm_i_21990 21991 6-Methoxy-2-(2-Phenylethyl) Chromone 84294-89-3 5319482 29464509 COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3 COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3 3 SMIT00875 cf_1322 TCMID_I_14051 itcm_i_21991 21992 Methyl Guaia-1(10),11-Dien-15-Carboxylate 101615179 C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C(=O)OC C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C(=O)OC 0 cf_1323 TCMID_I_30376 itcm_i_21992 21993 (+)-Methyl Seli-4,11-Dien-14-Oate 21159115 CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C(=O)OC)C CC(=C)[C@@H]1CC[C@]2(CCCC(=C2C1)C(=O)OC)C 0 cf_1326 itcm_i_21993 21994 Neopetasone 13902-42-6 5320106 29385754 C[C@H]1CCCC2=CC(=O)[C@H](C[C@]12C)C(=C)C C[C@H]1CCCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 0 SMIT16833 cf_1327 TCMID_I_15438 itcm_i_21994 21995 5,4'-Dihydroxy-7,8-Dimethoxy Flavone 23243509 COC(=O)C(CC1=CC2=C(C(=CC3=CC=CC=C32)O)OC1=O)O COC(=O)C(CC1=CC2=C(C(=CC3=CC=CC=C32)O)OC1=O)O 3 cf_1345 itcm_i_21995 21996 5,7,4'-Trimethoxyflavone 21668768 CC(=O)CC1(C(=CC2=C(C1=O)C3=C(C=C2)C=C(C=C3)O)OC)O CC(=O)CC1(C(=CC2=C(C1=O)C3=C(C=C2)C=C(C=C3)O)OC)O 2 cf_1346 itcm_i_21996 21997 2,6,10-Trimethyl-2,6,9,11-Dodecatetrael 21724425 C[C@@H]1CC[C@@H](C2=C(CC[C@@H]12)C)/C=C(\C)/C=O C[C@@H]1CC[C@@H](C2=C(CC[C@@H]12)C)/C=C(\C)/C=O 0 cf_1347 itcm_i_21997 21998 Nobiletin 478-01-3 72344 CHEMBL76447 22589172 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC 3 cf_1348 TCMID_I_9509 | TCMID_I_15626 itcm_i_21998 21999 5,7,8,3',4'-Pentamethoxyflavone,Tangeretin 481-53-8 | 481-53-8 68077 CHEMBL73930 23107751 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC 3 SMIT00621 cf_1349 TCMID_I_20654 | TCMID_I_25220 itcm_i_21999 22000 Noylaldehyde 865-66-7 136665 CC(=O)C(C)(C)C(C)(C)C CC(=O)C(C)(C)C(C)(C)C 0 cf_1350 itcm_i_22000 22001 Benzoic Acid 2-Methylaminomethylester 68686-58-8 5323747 CCC1=CC(=CN=C1)C(=O)OC CCC1=CC(=CN=C1)C(=O)OC 1 cf_1351 itcm_i_22001 22002 5,7,8,4'-Tetramethoxyflavone 23271890 COC(=O)/C(=C\CC1=CC(=C(C=C1)O)O)/C=C/C2=CC(=C(C=C2)O)O COC(=O)/C(=C\CC1=CC(=C(C=C1)O)O)/C=C/C2=CC(=C(C=C2)O)O 2 cf_1352 itcm_i_22002 22003 Citromitin 23258668 CC(=O)O[C@@H]1[C@H]([C@H]([C@@H](C2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)OC(=O)C)O)O CC(=O)O[C@@H]1[C@H]([C@H]([C@@H](C2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)OC(=O)C)O)O 2 cf_1353 itcm_i_22003 22004 Limonin 11762232 CCCC(=O)C1=C2C(=C3C(=C1OC(=O)C)C(=CC(=O)O3)C(CC)OC(=O)C)C=CC(O2)(C)C CCCC(=O)C1=C2C(=C3C(=C1OC(=O)C)C(=CC(=O)O3)C(CC)OC(=O)C)C=CC(O2)(C)C 2 cf_1355 itcm_i_22004 22005 Octanol 6163-66-2 22541 20961426 CC(C)(C)OC(C)(C)C CC(C)(C)OC(C)(C)C 0 cf_1356 itcm_i_22005 22006 Octal 696-71-9 12766 CHEMBL457729 21541426 C1CCCC(CCC1)O C1CCCC(CCC1)O 0 cf_1357 itcm_i_22006 22007 4-(1,1-Dimethylethyl)-Benzenemethanol 643928 C/C=C/1\CC(C(=O)C(=C1)C)(C)C C/C=C/1\CC(C(=O)C(=C1)C)(C)C 0 cf_1358 itcm_i_22007 22008 α-Thujene 2384-86-3 16944 21139846 CCCCCC#CCCC CCCCCC#CCCC 0 cf_1359 TCMID_I_32771 itcm_i_22008 22009 Carvacrol 99-49-0 7439 CHEMBL15676 29191726 CC1=CCC(CC1=O)C(=C)C CC1=CCC(CC1=O)C(=C)C 0 cf_1360 TCMID_I_35851 | TCMID_I_40380 | TCMID_I_3237 itcm_i_22009 22010 Decal 98-52-2 7391 CHEMBL1886723 19913605 CC(C)(C)C1CCC(CC1)O CC(C)(C)C1CCC(CC1)O 0 cf_1361 itcm_i_22010 22011 5,5'-Oxydimethylene-Bis(2-Furaldehyde) 54687314 COC(=O)C1=C(C(OC1=O)C2=CC=CC=C2)O COC(=O)C1=C(C(OC1=O)C2=CC=CC=C2)O 1 cf_1362 itcm_i_22011 22012 5-Hydroxy-7,8,4'-Trimethoxyflavanone 16281-62-2 10471697 COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3O)OC)OC COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3O)OC)OC 3 cf_1363 itcm_i_22012 22013 5-Hydroxy-6,7,8,3',4'-Pentamethoxyflavone 5324642 COC1=CC2=C(C(=C1)OC)C(=O)O[C@@H]2C3=C(C=C(C=C3OC)C(=O)OC)OC COC1=CC2=C(C(=C1)OC)C(=O)O[C@@H]2C3=C(C=C(C=C3OC)C(=O)OC)OC 2 cf_1364 itcm_i_22013 22014 4'-Hydroxy-5,6,7,8-Tetramethoxyflavone 3447-95-8 71817 6374499 CC1=C(OC2=C1C=C(C=C2)C3=CC(=O)OC3)C(C)OC(=O)CCC(=O)O CC1=C(OC2=C1C=C(C=C2)C3=CC(=O)OC3)C(C)OC(=O)CCC(=O)O 2 cf_1365 itcm_i_22014 22015 Neohesperidin 13241-33-3 232990 28554169 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 2 cf_1369 itcm_i_22015 22016 Hesperetin-7-O-Rutinoside,Hesperidin 520-26-3 10621 CHEMBL449317 25130191 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 2 cf_1370 TCMID_I_9457 itcm_i_22016 22017 Hesperetin-7-O-Rutinoside 520-26-3 | 520-26-3 53477767 20706908 C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 2 SMIT00275 cf_1371 itcm_i_22017 22018 P-Cymol 17678-85-2 6432180 CC(C)C1C=CC=CC=C1 CC(C)C1C=CC=CC=C1 0 cf_1373 itcm_i_22018 22019 Benzoyl Paeoniflorin 170087 CC12CC([C@H]([C@@H]1O)O)(O[C@@]2(COC(=O)C3=CC=CC=C3)O[C@]45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C=C7)O)O CC12CC([C@H]([C@@H]1O)O)(O[C@@]2(COC(=O)C3=CC=CC=C3)O[C@]45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C=C7)O)O 2 cf_1376 itcm_i_22019 22020 Catechin-7-O-β-D-Glucopyranoside 44257085 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 2 cf_1380 itcm_i_22020 22021 Epigallocatechol 970-74-1 72277 CHEMBL47386 23122145 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 cf_1381 TCMID_I_6920 | TCMID_I_23229 | TCMID_I_35985 itcm_i_22021 22022 Azukisaponin I 102500449 27520439 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 cf_1386 itcm_i_22022 22023 Azukisaponin Ii 82793-03-1 13326387 1368366 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 cf_1387 TCMID_I_2066 itcm_i_22023 22024 Azukisaponin V 21607812 1367788 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_1390 itcm_i_22024 22025 Sonbeinine 96997-98-7 126149 22115033 C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C 0 cf_1403 TCMID_I_26253 | TCMID_I_32607 | TCMID_I_32375 itcm_i_22025 22026 Songbeisine 142631-45-6 197469 1442041 C[C@H]1C[C@H]2[C@H]([C@@H]([C@@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 C[C@H]1C[C@H]2[C@H]([C@@H]([C@@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 0 cf_1404 TCMID_I_20058 itcm_i_22026 22027 Delavine 27989-72-6 360850 CN1CCC23C1(CCC4=CC5=C(C=C42)OCO5)C(=C(C(=O)C3)OC)OC CN1CCC23C1(CCC4=CC5=C(C=C42)OCO5)C(=C(C(=O)C3)OC)OC 1 cf_1405 TCMID_I_4993 itcm_i_22027 22028 Korseveramine 16395257 C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C 0 cf_1408 itcm_i_22028 22029 Delavinone 14240940 2099597 C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C 0 cf_1416 TCMID_I_4996 itcm_i_22029 22030 Nimbolidin D 15786310 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]([C@@H]3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]([C@@H]3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C 1 cf_1422 itcm_i_22030 22031 Nimbolidin E 15786311 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]([C@@H]3OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]([C@@H]3OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C 1 cf_1423 itcm_i_22031 22032 Toosendanin 100950797 CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@@H]([C@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@@H]([C@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O 1 cf_1424 itcm_i_22032 22033 Dehydrocostuslactone 477-43-0 73174 CHEMBL88985 21624443 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C 0 SMIT14944 cf_1428 TCMID_I_4890 | TCMID_I_23319 | TCMID_I_23199 itcm_i_22033 22034 Massoniresinol 96087-10-4 91885243 8448819 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O 2 cf_1429 TCMID_I_13581 | TCMID_I_33732 itcm_i_22034 22035 Trimethylamine- Hcl 593-81-7 10313079 CHEMBL450057 24318503 CN(C)C.Cl CN(C)C.Cl 0 SMIT18037 cf_1432 itcm_i_22035 22036 Wallichilide 122736 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O 0 cf_1436 itcm_i_22036 22037 Chuanxiongzine 53353155 CC1=C(N=C(C(=N1)C)C)C.COC1=C(C=CC(=C1)/C=C/C(=O)O)O CC1=C(N=C(C(=N1)C)C)C.COC1=C(C=CC(=C1)/C=C/C(=O)O)O 2 cf_1437 itcm_i_22037 22038 Senkyunolide 62006-39-7 173843 CHEMBL2288883 24242122 CCCCC1C2=C(C=CCC2)C(=O)O1 CCCCC1C2=C(C=CCC2)C(=O)O1 0 cf_1439 itcm_i_22038 22039 Spathulenol 6750-60-3 522266 CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C 0 cf_1440 TCMID_I_35218 itcm_i_22039 22040 Choline Chloride 67-48-1 6209 CHEMBL282468 27812898 C[N+](C)(C)CCO.[Cl-] C[N+](C)(C)CCO.[Cl-] 0 cf_1441 itcm_i_22040 22041 3-Butyl-Phthalide 3413-15-8 11116832 CHEMBL250205 28160212 CCCC[C@H]1C2=CC=CC=C2C(=O)O1 CCCC[C@H]1C2=CC=CC=C2C(=O)O1 1 SMIT18312 cf_1448 MOL008285 itcm_i_22041 22042 (Z)-6,7-Epoxy-6,7-Dihydroligustilide 101774949 CCC/C=C\1/C2=C([C@@H]3[C@@H](O3)CC2)C(=O)O1 CCC/C=C\1/C2=C([C@@H]3[C@@H](O3)CC2)C(=O)O1 0 cf_1459 itcm_i_22042 22043 Ethylisoheptadecanoate 6929-04-0 5317250 US2009162459 CCOC(=O)CCCCCCCCCCCCCC(C)C CCOC(=O)CCCCCCCCCCCCCC(C)C 0 SMIT01153 cf_1461 TCMID_I_7451 itcm_i_22043 22044 Ethylisooctadecanoate 158760-40-8 5317251 CCOC(=O)CCCCCCCCCCCCCCC(C)C CCOC(=O)CCCCCCCCCCCCCCC(C)C 0 SMIT15330 cf_1462 TCMID_I_7452 itcm_i_22044 22045 2-Methoxy-4-(3-Methoxy-1-Propenyl)-Phenol 63644-71-3 5319469 US2017165307 COC/C=C/C1=CC(=C(C=C1)O)OC COC/C=C/C1=CC(=C(C=C1)O)OC 1 SMIT16516 cf_1468 itcm_i_22045 22046 Methyl Linoleate 112-63-0 | 301-00-8 | 544-35-4 5319705 US2009235574 CCCC/C=C/CC/C=C/CCCCCCCC(=O)OC CCCC/C=C/CC/C=C/CCCCCCCC(=O)OC 0 SMIT01510 | SMIT02509 | SMIT02523 cf_1470 itcm_i_22046 22047 Methyl Phenylacetate 101-41-7 | 101-41-7 7559 CHEMBL3189123 22880620 COC(=O)CC1=CC=CC=C1 COC(=O)CC1=CC=CC=C1 1 SMIT01233 cf_1472 TCMID_I_14661 MOL007262 itcm_i_22047 22048 Senkyunolide E 124404443 CC[C@H](/C=C\1/C2=CC=CC=C2C(=O)O1)O CC[C@H](/C=C\1/C2=CC=CC=C2C(=O)O1)O 1 cf_1479 itcm_i_22048 22049 Senkyunolide G 5321250 CCCC[C@]1(C2=C(C=CCC2)C(=O)O1)O CCCC[C@]1(C2=C(C=CCC2)C(=O)O1)O 0 cf_1481 itcm_i_22049 22050 Senkyunolide H 94596-28-8 11521428 26521448 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 0 SMIT17670 cf_1482 TCMID_I_29108 | TCMID_I_32534 MOL002210 itcm_i_22050 22051 Senkyunolide J 15138553 CCCC[C@H]1C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1 CCCC[C@H]1C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1 0 cf_1483 MOL011770 itcm_i_22051 22052 Senkyunolide K 114569-33-4 13965751 CCCC[C@H]1C2=C(C=CC[C@H]2O)C(=O)O1 CCCC[C@H]1C2=C(C=CC[C@H]2O)C(=O)O1 0 cf_1484 MOL002099 itcm_i_22052 22053 Senkyunolide L 17754841 CCC/C=C\1/C2=C([C@H]([C@H](CC2)O)Cl)C(=O)O1 CCC/C=C\1/C2=C([C@H]([C@H](CC2)O)Cl)C(=O)O1 0 cf_1485 itcm_i_22053 22054 Trimethylamine 75-50-3 1146 CHEMBL439723 22990230 CN(C)C CN(C)C 0 cf_1491 TCMID_I_21923 MOL002156 itcm_i_22054 22055 Asperin 50-78-2 2244 CHEMBL25 27485346 CC(=O)OC1=CC=CC=C1C(=O)O CC(=O)OC1=CC=CC=C1C(=O)O 1 cf_1494 itcm_i_22055 22056 Dioscin 45358125 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 cf_1495 itcm_i_22056 22057 Polyphyllin Ⅱ 71307459 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)O)C)OC1 0 cf_1496 itcm_i_22057 22058 Oroxylin A 480-11-5 | 480-11-5 5320315 CHEMBL183513 1608273 COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O 3 SMIT00521 | SMIT18852 cf_1498 TCMID_I_16205 | TCMID_I_25399 itcm_i_22058 22059 Neoandrographolide 160143 US2015352075 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)C2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)C2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 cf_1500 itcm_i_22059 22060 Andrograpanin 82209-74-3 11666871 CHEMBL518137 18486905 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO 0 SMIT14277 cf_1502 TCMID_I_1149 MOL008219 itcm_i_22060 22061 Andrographidine B 113963-38-5 11968627 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC 3 SMIT14280 cf_1505 TCMID_I_1152 itcm_i_22061 22062 Andrographidine D 11972378 COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 3 cf_1507 TCMID_I_1154 itcm_i_22062 22063 Andrographidine E 113963-41-0 5318498 29710865 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 3 SMIT14283 cf_1508 itcm_i_22063 22064 3-Dehydrodeoxyandrographolide 44577190 CHEMBL511890 C[C@@]12CCC(=O)[C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO C[C@@]12CCC(=O)[C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO 0 cf_1514 itcm_i_22064 22065 Deoxyandrographolide 4176-97-0 11624161 CHEMBL415768 25470974 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O 0 cf_1515 TCMID_I_28451 itcm_i_22065 22066 14-Deoxy-11,12-Didehydroandrographolide 6473762 CHEMBL2436162 29477305 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\C=COC3=O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\C=COC3=O)(C)CO)O 0 cf_1516 TCMID_I_30319 itcm_i_22066 22067 5-Hydroxy-7,2',6'-Trimethoxyflavone 5318369 12648550 COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 SMIT15922 cf_1521 TCMID_I_10794 itcm_i_22067 22068 Echioidinin-5-O-β-D-Glucopyranoside 100929637 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4O COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4O 3 cf_1530 itcm_i_22068 22069 2,3,4,2',4',6'-Hexamethoxychalcone 10862032 CHEMBL595815 COC1=C(C(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC)OC COC1=C(C(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC)OC 2 cf_1531 TCMID_I_9505 itcm_i_22069 22070 5-Hydroxy-7,2',5'-Trimethoxyflavone 10914422 12843595 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O 3 cf_1532 TCMID_I_10793 itcm_i_22070 22071 Echioidinin-2'-O-β-D-Glucopyranoside 6736-71-6 9496891 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_1533 itcm_i_22071 22072 9,11-Octadecadienoic Acid 5282316 CHEMBL554608 27119365 CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-] CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-] 0 cf_1543 TCMID_I_34800 itcm_i_22072 22073 Coniferin 531-29-3 5280372 CHEMBL459056 15986215 COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_1546 TCMID_I_3981 MOL002649 itcm_i_22073 22074 Coniferaldehyde Glucoside 25245998 COC1=C(C=CC(=C1)/C=C/C=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)/C=C/C=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_1548 itcm_i_22074 22075 Eleutheroside C 3198-49-0 428040 21080035 CCOC1C(C(C(C(O1)CO)O)O)O CCOC1C(C(C(C(O1)CO)O)O)O 0 cf_1549 itcm_i_22075 22076 Chlorogenic Acid 82659-69-6 12310830 CHEMBL366760 18926684 C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 cf_1550 MOL006378 itcm_i_22076 22077 Ciwujianoside B 114906-73-9 163950 1383492 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)O)O)O)CO)O)O)O 0 cf_1553 itcm_i_22077 22078 Eleutheroside L 27013-77-0 56842417 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)C)C)C)C(=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)C)C)C)C(=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C)C)O)O)O)O)O 0 cf_1555 itcm_i_22078 22079 Ciwujianoside E 39432-56-9 3084742 26644089 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC 2 cf_1556 itcm_i_22079 22080 3-O-α-L-Arabinopyranosyloleanolic Acid 13878127 CHEMBL444982 US8394776 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 cf_1558 MOL000544 itcm_i_22080 22081 Ciwujiatone 5315944 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO 2 cf_1561 TCMID_I_3783 itcm_i_22081 22082 Eleutheroside K 35790-95-5 441929 CHEMBL502407 10798254 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 cf_1564 TCMID_I_31067 itcm_i_22082 22083 1-Ethyl-α-D-Galactoside 15486-24-5 9859136 19157126 CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O 0 cf_1565 itcm_i_22083 22084 Isofraxidin Glucoside 483-91-0 5318566 23421779 COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 cf_1567 TCMID_I_11426 itcm_i_22084 22085 Chiisanogenin 21636080 21046686 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@@H]4[C@H]5[C@]([C@@]3(CC2)C)(CC[C@H]([C@@]5([C@@H](CC(=O)O4)O)C)C(=C)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@@H]4[C@H]5[C@]([C@@]3(CC2)C)(CC[C@H]([C@@]5([C@@H](CC(=O)O4)O)C)C(=C)C)C)C(=O)O 0 cf_1575 TCMID_I_3519 itcm_i_22085 22086 Chiisanoside 89354-01-8 21626427 CHEMBL507957 18391464 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@@H]7[C@H]8[C@]([C@@]6(CC5)C)(CC[C@H]([C@@]8([C@@H](CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@@H]7[C@H]8[C@]([C@@]6(CC5)C)(CC[C@H]([C@@]8([C@@H](CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O 0 cf_1576 TCMID_I_3520 itcm_i_22086 22087 Neociwujiaphenol 21581430 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3COC[C@H]3CC4=CC(=C(C(=C24)OC)O)OC COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3COC[C@H]3CC4=CC(=C(C(=C24)OC)O)OC 2 cf_1578 itcm_i_22087 22088 Catechin 18829-70-4 | 154-23-4 73160 CHEMBL200715 22953911 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT00388 cf_1579 TCMID_I_23057 | TCMID_I_36653 itcm_i_22088 22089 Chrysarobin,Chrysophanol-9-Anthrone 491-58-7 68111 CHEMBL122196 18823377 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=CC=C3O 2 cf_1581 itcm_i_22089 22090 Torachrysone8-O-β-D-Glucopyranoside 503732 10478467 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)OC CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)OC 2 cf_1584 TCMID_I_28424 itcm_i_22090 22091 2-O-Cinmoyl-β-Glucose 5280653 CHEMBL1215106 19199591 C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_1586 TCMID_I_3705 itcm_i_22091 22092 Rheinosideb 129097-46-7 6450096 1366427 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O 2 cf_1588 TCMID_I_12574 itcm_i_22092 22093 Rheinosidec 128988-15-8 6443993 18404351 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O 2 cf_1589 itcm_i_22093 22094 Rheinosided 137625-06-0 6450124 1367797 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O 2 cf_1590 itcm_i_22094 22095 Sennosidec 37271-17-3 161940 9120764 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO 4 cf_1591 itcm_i_22095 22096 Sennosided 37271-17-3 12821233 7280090 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO 4 cf_1592 itcm_i_22096 22097 Sennidinb 641-12-3 122839 CHEMBL227796 26302863 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O 4 SMIT01751 cf_1593 TCMID_I_23443 itcm_i_22097 22098 Rhatannin 537-49-5 68309 27065235 CN[C@@H](CC1=CC=C(C=C1)O)C(=O)O CN[C@@H](CC1=CC=C(C=C1)O)C(=O)O 1 cf_1594 itcm_i_22098 22099 Procyanidinb6 12798-60-6 474541 CHEMBL451115 19778575 C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT17313 cf_1595 TCMID_I_17876 | TCMID_I_31841 itcm_i_22099 22100 (+)-Catechin-5-O-Glucoside 6324898 20112905 C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 2 cf_1598 MOL011038 itcm_i_22100 22101 Chrysophanol-1-O-β-D-Glucoside 4839-60-5 6324923 CHEMBL112709 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O 2 SMIT01161 | SMIT19136 cf_1600 TCMID_I_30774 | TCMID_I_30777 MOL002244 itcm_i_22101 22102 2-O-Cinmoyl-Glucogallin 5315898 21268249 C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O 2 SMIT14679 cf_1601 TCMID_I_3703 itcm_i_22102 22103 2-Cinmoyl-Glucose 11972309 C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O 1 cf_1602 MOL002232 itcm_i_22103 22104 1,6-Digalloyl-2-Cinmoyl-Glucose 6325082 C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 cf_1603 TCMID_I_5513 itcm_i_22104 22105 Gallic Acid-4-O-(6'-O-Galloyl)-Glucoside 11972354 C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(=O)O 2 cf_1608 TCMID_I_30996 itcm_i_22105 22106 6-O-Galloyl-Glucose 5317463 CHEMBL518124 21762084 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O 1 cf_1609 itcm_i_22106 22107 Isolindleyin 87075-18-1 10390322 23236758 CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O 2 cf_1610 itcm_i_22107 22108 Lindleyin 59282-56-3 42994 12429027 CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 SMIT16311 cf_1611 TCMID_I_12870 itcm_i_22108 22109 Palmidin C 44567181 CHEMBL463459 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O 4 cf_1614 itcm_i_22109 22110 Physcion-8-O-β-D-Gentiobioside 5320543 CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC 2 SMIT19433 cf_1615 TCMID_I_31800 MOL009665 itcm_i_22110 22111 Procyanidin B1 3'-O-Gallate 12795888 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O 5 cf_1618 itcm_i_22111 22112 Resveratrol-4'-O-(6''-O-Galloyl)-β-D-Glucopyranoside 64898-03-9 5322088 7480203 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 cf_1620 itcm_i_22112 22113 Resveratrol-4'-O-β-D-Glucoside 38963-95-0 5322089 CHEMBL478753 16497524 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 cf_1621 TCMID_I_28878 itcm_i_22113 22114 Rhein 478-43-3 10168 CHEMBL418068 26185519 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O 2 cf_1625 TCMID_I_18744 itcm_i_22114 22115 Rhein-8-O-β-D-Glucopyranoside 5320961 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O 2 cf_1626 itcm_i_22115 22116 Rheinoside B 111545-28-9 13888125 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O 2 cf_1628 itcm_i_22116 22117 Rhein-8-O-β-D-(6'-Oxalyl)-Glucopyra-Noside 11972451 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=O)O)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=O)O)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O 2 cf_1631 itcm_i_22117 22118 3,4,3',5'-Tetrahydroxystilbene-3-Glucoside 94356-26-0 | 29884-49-9 11968990 CHEMBL109802 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT00929 cf_1636 TCMID_I_21142 itcm_i_22118 22119 7-Hydroxy-2-(2-Hydroxy)Propyl-5-Methyl-Benzopyran-γ-One 101601756 CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@@H](C)O)O CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@@H](C)O)O 2 cf_1643 itcm_i_22119 22120 Phenylbutanone-Glucoside 38963-94-9 5320521 18711772 CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_1648 itcm_i_22120 22121 Rhapontigenin 500-65-2 5320954 CHEMBL113029 17692514 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O 2 cf_1650 TCMID_I_18733 itcm_i_22121 22122 Procyanidin B1-6-C-β-D-Glucopyranoside 105371-29-7 21636073 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 cf_1654 itcm_i_22122 22123 Taraxasterol Acetate 101225 27706657 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CCC4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CCC4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C 0 cf_1655 itcm_i_22123 22124 Pectolirin 44257592 12377242 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 3 cf_1657 TCMID_I_5438 itcm_i_22124 22125 ψ-Taraxasteyl Acetate 4586-65-6 160760 1292495 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)C)C 0 cf_1662 itcm_i_22125 22126 2α,3β,5α,8α,9α,15β-Hexaacetoxy-7β-Benzoyloxyjatropha-6(17),11E-Dien-14-One 10876422 CHEMBL505320 C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)(C)C C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)(C)C 1 cf_1666 TCMID_I_9473 itcm_i_22126 22127 3β,5α,7β,8α,15β-Pentaacetoxy-2α-Benzoyloxyjatropha-6(17),11E-Dien-9,14-Dione 21592278 CHEMBL509527 C[C@H]1/C=C/C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C C[C@H]1/C=C/C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C 1 cf_1668 TCMID_I_16805 itcm_i_22127 22128 3β,5α,8α,9α,-15β-Pentaacetoxy-7β-Benzoyloxyjatropha-6(17),11E-Dien-14-One 11115171 CHEMBL509814 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C 1 cf_1669 TCMID_I_16806 itcm_i_22128 22129 3β,5α,7β,8α,15β-Pentaacetoxyjatropha-6(17),11E-Dien-9,14-Dione 10940956 CHEMBL473031 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 cf_1670 TCMID_I_16807 itcm_i_22129 22130 3β,5α,8α,15β-Tetraacetoxy-7β-Benzoyloxyjatropha-6(17),11E-Dien-9,14-Dione 11767492 CHEMBL500267 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C 1 cf_1671 TCMID_I_21011 itcm_i_22130 22131 Spruceanol 72963-56-5 155764 CHEMBL451294 21294576 CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O 1 cf_1672 TCMID_I_20219 itcm_i_22131 22132 Hexahydroaplotaxene 68155-00-0 5352250 27665463 CCCCCCCCCCCCC/C=C/CC CCCCCCCCCCCCC/C=C/CC 0 cf_1674 itcm_i_22132 22133 Pectolirin 28978-02-1 168849 CHEMBL445978 28851651 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 3 cf_1675 TCMID_I_16744 itcm_i_22133 22134 ψ-Taraxasteryl Acetate 4586-65-6 13970054 CHEMBL500389 1292495 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)C)C 0 cf_1676 TCMID_I_25217 itcm_i_22134 22135 Isatan 2425-66-3 17044 CC(CCl)[N+](=O)[O-] CC(CCl)[N+](=O)[O-] 0 cf_1678 itcm_i_22135 22136 Glucobrassicin-1-Sulfote 29702-28-1 441537 C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 cf_1679 itcm_i_22136 22137 Suffruticoside A 6326102 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 2 cf_1683 itcm_i_22137 22138 Isatan B 6325414 C1=CC=C2C(=C1)C(=CN2)OC(=O)[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O C1=CC=C2C(=C1)C(=CN2)OC(=O)[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O 2 cf_1687 TCMID_I_28646 itcm_i_22138 22139 Qingdainone 5320815 CHEMBL503442 3839621 C1=CC=C2C(=C1)C(=O)/C(=C/3\C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2 C1=CC=C2C(=C1)C(=O)/C(=C/3\C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2 5 SMIT02644 cf_1689 itcm_i_22139 22140 Uncitone 99624-92-7 442547 25801582 C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O 1 cf_1691 TCMID_I_22197 | TCMID_I_32175 itcm_i_22140 22141 2-Ethyltetrahydrothiophene 4753-80-4 78493 17428096 C1CCCSCC1 C1CCCSCC1 0 cf_1692 itcm_i_22141 22142 (Z,Z)-2,3-Dimethyl-1,4-Butanedithial-S,S'-Dioxide 127793-93-5 14607984 US2003091662 CC(C=S=O)C(C)C=S=O CC(C=S=O)C(C)C=S=O 0 cf_1693 itcm_i_22142 22143 Dimethylthiosulfite 9574112 CS[S@@](=O)C CS[S@@](=O)C 0 cf_1694 itcm_i_22143 22144 Allixin 66086-33-7 545317 20148212 CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C 0 cf_1695 itcm_i_22144 22145 Allicin 539-86-6 | 539-86-6 65036 21792365 C=CCSS(=O)CC=C C=CCSS(=O)CC=C 0 SMIT00280 cf_1696 TCMID_I_920 | TCMID_I_34844 itcm_i_22145 22146 Moran A,Morusin,Paeonol,Quercetin 480-16-0 | 480-16-0 5281670 CHEMBL28626 28689916 C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT00073 cf_1697 TCMID_I_14963 itcm_i_22146 22147 Methylallylsulfide 53926-81-1 560212 CC(=C)CSCC(=C)C CC(=C)CSCC(=C)C 0 cf_1699 itcm_i_22147 22148 Propenylmethylthiosulfite 5905-47-5 6164465 26028758 C/C=C\SSC C/C=C\SSC 0 cf_1700 TCMID_I_28714 itcm_i_22148 22149 D-Galacturon,D-Galacturonic Acid 14982-50-4 445929 20093711 [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O 0 cf_1703 MOL012957 itcm_i_22149 22150 Ajoene 76962525 US2008234388 C=CCSS/C=C/C[S@@](=O)CC=C C=CCSS/C=C/C[S@@](=O)CC=C 0 cf_1704 itcm_i_22150 22151 Allicin 51380898 C=CCS[S@](=O)CC=C C=CCS[S@](=O)CC=C 0 cf_1705 MOL008354 itcm_i_22151 22152 Allithiamine 554-44-9 3037212 18549472 CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C 1 cf_1706 TCMID_I_923 itcm_i_22152 22153 Allixin 125263-70-9 86374 17805585 CCCCCC1=C(C(=O)C(=C(O1)C)OC)O CCCCCC1=C(C(=O)C(=C(O1)C)OC)O 1 SMIT14238 cf_1708 TCMID_I_926 itcm_i_22153 22154 3-Allyldisulfanyl-Propel 5317516 C=CCSS/C=C/C=O C=CCSS/C=C/C=O 0 cf_1709 TCMID_I_947 itcm_i_22154 22155 Allyl Methyl Pentasulfide 118023-99-7 528713 CSSSSSCC=C CSSSSSCC=C 0 SMIT14247 cf_1711 TCMID_I_950 itcm_i_22155 22156 Dithiocyclopentene 288-74-4 5316944 22219881 C1SC=CS1 C1SC=CS1 0 SMIT15198 cf_1722 itcm_i_22156 22157 3-Methyl-1,2-Dithia-3-Cyclopentene 5319596 US2009143484 CC1=CCSS1 CC1=CCSS1 0 SMIT16594 cf_1729 TCMID_I_14320 itcm_i_22157 22158 4-Methyl-1,2-Dithio-3-Cyclopentene 5319597 CC1=CSSC1 CC1=CSSC1 0 cf_1730 TCMID_I_14321 itcm_i_22158 22159 Sulfur Dioxide 7446/9/5 1119 CHEMBL1235997 27939045 O=S=O O=S=O 0 SMIT17831 cf_1741 TCMID_I_20463 itcm_i_22159 22160 E-1,7,11-Triene-4,5,9-Trithiadodeca-9,9-Dioxide 5322033 C=CCSSC/C=C/S(=O)(=O)CC=C C=CCSSC/C=C/S(=O)(=O)CC=C 0 cf_1742 TCMID_I_21610 itcm_i_22160 22161 Dihydroguaiaretic Acid 36469-60-0 161924 CHEMBL1976696 20719764 CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC 2 cf_1750 itcm_i_22161 22162 Cuneataside A 11631036 C1[C@@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O C1[C@@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O 1 cf_1752 TCMID_I_30211 itcm_i_22162 22163 2-Methoxy-4-Acetylphenyl-1-O-β-D-Apiofuranosyl-(1''->6')-β-Glucopyranoside 9832853 CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)OC CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)OC 1 cf_1757 itcm_i_22163 22164 Sargencuneside 5321130 CC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 cf_1759 TCMID_I_19351 itcm_i_22164 22165 Calliterpenone 12016376 CHEMBL2374014 23514759 C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C 0 cf_1762 itcm_i_22165 22166 Apigenin-7-O-β-D-Glucuronide 29741-09-1 5319484 CHEMBL254213 17504571 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 3 cf_1765 TCMID_I_34506 | TCMID_I_26678 | TCMID_I_30616 | TCMID_I_33739 itcm_i_22166 22167 Calliterpenone 101244149 C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C 0 cf_1766 itcm_i_22167 22168 Betulonic Acid 9933683 CC(=C)[C@@H]1CCC2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O CC(=C)[C@@H]1CCC2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O 0 cf_1771 itcm_i_22168 22169 Alphitolic Acid 470606 CC(=C)[C@@H]1CC[C@]2(C1C3=CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2(C1C3=CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O 0 cf_1773 itcm_i_22169 22170 Jujuboside A 55466-04-1 171446 29115535 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](COC2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](COC2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 cf_1777 itcm_i_22170 22171 Betulin 473-98-3 72326 CHEMBL23236 22782538 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO 0 cf_1780 TCMID_I_2331 MOL001551 itcm_i_22171 22172 Catechol 120-80-9 289 CHEMBL280998 23122078 C1=CC=C(C(=C1)O)O C1=CC=C(C(=C1)O)O 1 cf_1782 TCMID_I_32941 | TCMID_I_35996 | TCMID_I_37190 | TCMID_I_40318 | TCMID_I_3318 itcm_i_22172 22173 6'-P-Coumaroylspinosin 101616451 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O 4 cf_1788 itcm_i_22173 22174 6'-Feruloylspinosin 77690-92-7 21597353 22115038 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O 4 cf_1790 TCMID_I_7786 itcm_i_22174 22175 Jujuboside A 55466-04-1 102004533 15040089 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 cf_1794 itcm_i_22175 22176 Jujuboside B 55466-05-2 102004532 25422554 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 cf_1795 itcm_i_22176 22177 3-Oxo-Olean-12-En-28-Oic Acid 17990-42-0 | 17990-42-0 12313704 CHEMBL470029 12575057 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C 0 SMIT00543 cf_1797 TCMID_I_23692 itcm_i_22177 22178 Stepharine 2810-21-1 193686 COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC 1 cf_1800 itcm_i_22178 22179 Swertisin 6991/10/2 124034 CHEMBL486415 29031588 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 cf_1801 TCMID_I_20499 MOL001541 itcm_i_22179 22180 Zizyphussaponin Ii 21637212 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 cf_1809 itcm_i_22180 22181 Dihydrotanshinone I 87205-99-0 5316743 CHEMBL1358724 25172788 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C 2 cf_1814 TCMID_I_34018 | TCMID_I_35001 | TCMID_I_40956 itcm_i_22181 22182 1,5-Dihydroxy-3-Methylanthraquinone 151484-76-3 46173775 23355299 CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O 0 cf_1816 itcm_i_22182 22183 Tanshinlactone 10264769 CHEMBL364132 27814949 CC1=C2C=CC3=C(C2=CC=C1)OC(=O)C4=C3OC=C4C CC1=C2C=CC3=C(C2=CC=C1)OC(=O)C4=C3OC=C4C 4 cf_1817 itcm_i_22183 22184 Salvianolic Acid B 121521-90-2 119177 29421512 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 cf_1818 itcm_i_22184 22185 Salvianolic Acid D 49770696 C1=CC(=C(C(=C1/C=C\C(=O)O)CC(=O)O)O)O C1=CC(=C(C(=C1/C=C\C(=O)O)CC(=O)O)O)O 1 cf_1819 itcm_i_22185 22186 Salvianolic Acid E 49770697 C1=CC(=C(C=C1/C=C(/C2=C(C=CC(=C2O)O)/C=C\C(=O)O)\C(=O)O)O)O C1=CC(=C(C=C1/C=C(/C2=C(C=CC(=C2O)O)/C=C\C(=O)O)\C(=O)O)O)O 2 cf_1820 itcm_i_22186 22187 Danshexinkum D 98873-76-8 127172 3176980 CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C 2 SMIT14895 cf_1821 TCMID_I_4634 itcm_i_22187 22188 Isocryptotanshinone 22550-15-8 | 22550-15-8 626608 26904961 CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C 1 SMIT00944 cf_1825 TCMID_I_11351 itcm_i_22188 22189 Paramiltioic Acid 50990234 CC1=C[C@@]2(C=C([C@@]34CCCC(C3C[C@H]2OC4)(C)C)C(=O)O)OC1=O CC1=C[C@@]2(C=C([C@@]34CCCC(C3C[C@H]2OC4)(C)C)C(=O)O)OC1=O 0 cf_1826 itcm_i_22189 22190 Ferruginol 403773 US9809615 CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C)O 1 cf_1827 itcm_i_22190 22191 Tigogenin 470-03-1 219836 22518137 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 0 SMIT00193 cf_1829 itcm_i_22191 22192 Salvinone 120278-22-0 11723174 CHEMBL497254 11473439 CC(C)C1=C(C(=C2C(=C1)C(=O)C=C3[C@@]2(CCCC3(C)C)C)O)O CC(C)C1=C(C(=C2C(=C1)C(=O)C=C3[C@@]2(CCCC3(C)C)C)O)O 1 cf_1831 itcm_i_22192 22193 Neocryptotanshinone 389888 16327182 C[C@@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O C[C@@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 cf_1832 MOL000519 itcm_i_22193 22194 Isotanshinoneii B 109664-01-9 184102 CHEMBL509426 3655791 CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO 2 cf_1833 TCMID_I_26442 itcm_i_22194 22195 Cryptotanshinone 35825-57-1 160254 CHEMBL187460 25912550 C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C 1 cf_1836 TCMID_I_4291 itcm_i_22195 22196 Danshensu 76822-21-4 | 76822-21-4 11600642 28914028 C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O 1 SMIT00680 cf_1840 TCMID_I_4629 itcm_i_22196 22197 Danshenxinkun D 124307623 C[C@@H]1COC2=C([C@@]1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C C[C@@H]1COC2=C([C@@]1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C 2 cf_1845 itcm_i_22197 22198 Dihydroisotanshinone I 11778300 C[C@@H]1COC2=C1C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C C[C@@H]1COC2=C1C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C 2 cf_1848 MOL007099 itcm_i_22198 22199 Isocryptotanshinone 22550-15-8 101603194 C[C@@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C C[C@@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C 1 cf_1857 TCMID_I_26444 itcm_i_22199 22200 Methyl Tanshinote 18887-19-9 14610612 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@@]4(C)C(=O)OC CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@@]4(C)C(=O)OC 2 cf_1864 itcm_i_22200 22201 Miltipolone 131086-61-8 10086184 21296467 CC1=C(C(=O)C=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)CO3)O CC1=C(C(=O)C=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)CO3)O 1 SMIT00677 cf_1867 TCMID_I_14856 itcm_i_22201 22202 Salvianolic Acid A 96574-01-5 5281793 CHEMBL457077 29385302 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O 3 cf_1877 TCMID_I_35007 | TCMID_I_35019 | TCMID_I_35021 | TCMID_I_35024 | TCMID_I_35025 | TCMID_I_23238 itcm_i_22202 22203 Salvianolic Acid B 124523507 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 cf_1878 itcm_i_22203 22204 Salvianolic Acid C 124355855 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O 4 cf_1879 itcm_i_22204 22205 Salvinone 124681-15-8 130233 2624662 CC(=O)C1=C(C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O CC(=O)C1=C(C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O 2 SMIT17551 cf_1884 TCMID_I_19203 itcm_i_22205 22206 Salviol 33465-18-8 13966146 28063268 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)O 1 cf_1885 TCMID_I_19204 itcm_i_22206 22207 Tanshinone I 568-73-0 | 568-73-0 114917 CHEMBL363535 21120586 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C 3 SMIT00260 | SMIT01960 cf_1892 TCMID_I_20669 | TCMID_I_23967 | TCMID_I_34019 | TCMID_I_35949 | TCMID_I_40702 itcm_i_22207 22208 Tanshinone Iia 568-72-9 | 568-72-9 164676 CHEMBL187266 24362639 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C 2 SMIT01680 cf_1893 TCMID_I_23045 | TCMID_I_23205 | TCMID_I_20670 itcm_i_22208 22209 Tanshinone Vi 98054352 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)[C@H](C)CO CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)[C@H](C)CO 2 cf_1895 itcm_i_22209 22210 (25R)-5α-Spirostan-3β-Ol,Tigogenin 77-60-1 99516 CHEMBL43871 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 cf_1896 TCMID_I_21367 itcm_i_22210 22211 γ-Acoradiene 28400-12-6 91750202 C[C@@H]1CCC(=C(C)C)[C@]12CCC(=CC2)C C[C@@H]1CCC(=C(C)C)[C@]12CCC(=CC2)C 0 cf_1899 itcm_i_22211 22212 Alloocimene 17202-20-9 5317469 US7557148 C/C=C(/C)\C=C/C=C(C)C C/C=C(/C)\C=C/C=C(C)C 0 cf_1901 TCMID_I_27355 itcm_i_22212 22213 Angelicide 133568458 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 0 cf_1902 itcm_i_22213 22214 Bicycloelemene 101973934 23513739 CC(=C)[C@H]1[C@H]2[C@H](C2(C)C)CC[C@]1(C)C=C CC(=C)[C@H]1[C@H]2[C@H](C2(C)C)CC[C@]1(C)C=C 0 cf_1904 itcm_i_22214 22215 Brefeldin A 5352004 US2004191253 C[C@@H]1CCC/C=C/[C@H]2C[C@H](C[C@@H]2[C@H](/C=C/C(=O)O1)O)O C[C@@H]1CCC/C=C/[C@H]2C[C@H](C[C@@H]2[C@H](/C=C/C(=O)O1)O)O 0 cf_1905 itcm_i_22215 22216 Camphoric Acid 124-83-4 101807 23361228 C[C@]1(CC[C@@H](C1(C)C)C(=O)O)C(=O)O C[C@]1(CC[C@@H](C1(C)C)C(=O)O)C(=O)O 0 cf_1906 MOL008286 itcm_i_22216 22217 O-Cresol 95-48-7 | 95-48-7 335 CHEMBL46931 22195640 CC1=CC=CC=C1O CC1=CC=CC=C1O 1 SMIT00203 cf_1909 TCMID_I_4232 | TCMID_I_35254 | TCMID_I_43175 itcm_i_22217 22218 Dimethyl Camphorate 6542164 C[C@@]1(CC[C@@H](C1(C)C)C(=O)OC)C(=O)OC C[C@@]1(CC[C@@H](C1(C)C)C(=O)OC)C(=O)OC 0 cf_1915 itcm_i_22218 22219 2-Methyl-Dodecane-5-One 5319599 US2003152588 CCCCCCCC(=O)CCC(C)C CCCCCCCC(=O)CCC(C)C 0 SMIT01170 cf_1927 TCMID_I_14323 MOL008270 itcm_i_22219 22220 1,1,5-Trimethyl-2-Formyl-Cyclohexa-2,5-Diene-4-One 129716150 CC1=CC(C(=CC1=O)C=O)(C)C CC1=CC(C(=CC1=O)C=O)(C)C 0 cf_1932 itcm_i_22220 22221 N-Butyl Allophate 3147-85-1 5315565 CCCCOC(=O)NC(=O)N CCCCOC(=O)NC(=O)N 0 SMIT14528 cf_1939 TCMID_I_2788 itcm_i_22221 22222 Ethyl-α-D-Fructoside 53431-77-9 | 15219-93-9 6325163 CCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO CCO[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO 0 SMIT01208 cf_1944 itcm_i_22222 22223 Mannose 101357-35-1 185698 CHEMBL365590 22771955 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O 0 SMIT18488 cf_1952 MOL000813 itcm_i_22223 22224 5-Methoxyfuraldehyde 21300-07-2 6208 12923605 COC1=CC=C(O1)C=O COC1=CC=C(O1)C=O 1 SMIT16499 cf_1953 TCMID_I_13924 | TCMID_I_39331 itcm_i_22224 22225 5-Methoxymethyl Furfural 1917-64-2 74711 COCC1=CC=C(O1)C=O COCC1=CC=C(O1)C=O 1 cf_1954 TCMID_I_14016 MOL003895 itcm_i_22225 22226 Methyl Octadecanoate 112-61-8 | 111-61-5 8201 22113189 CCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCC(=O)OC 0 SMIT02562 | SMIT16686 cf_1958 TCMID_I_14621 | TCMID_I_24923 | TCMID_I_40402 | TCMID_I_32934 MOL001817 itcm_i_22226 22227 2,4-Nodienic Acid 5320190 CCCC/C=C/C=C/C(=O)O CCCC/C=C/C=C/C(=O)O 0 cf_1961 itcm_i_22227 22228 Ribose 36468-53-8 447347 11722207 C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O 0 cf_1966 itcm_i_22228 22229 Stigmasta-5,22-Dien-3-One 14807783 CHEMBL307549 22263592 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 cf_1968 MOL008407 itcm_i_22229 22230 Cavalia Gibberellin I 18450-93-6 101603106 C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CCC[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CCC[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O 0 cf_1978 itcm_i_22230 22231 Cavalia Gibberellin Ii 18450-94-7 101603107 C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CC=C[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)CO)O C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CC=C[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)CO)O 0 cf_1979 itcm_i_22231 22232 P-Menth-4-En-3-One 53798-08-6 12088058 C[C@H]1CC=C(C(=O)C1)C(C)C C[C@H]1CC=C(C(=O)C1)C(C)C 0 cf_1987 MOL007909 itcm_i_22232 22233 Mono-P-Coumaroyl Glyceride 13965854 C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO)O)O 1 cf_1989 itcm_i_22233 22234 Apigenin-4'-O-Glucuronide 15478939 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 3 cf_1991 itcm_i_22234 22235 5,6,4'-Trihydroxyflavone-7-O-β-D-Galactonic Acid 5322066 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O)O 3 cf_1997 TCMID_I_21719 | TCMID_I_32121 itcm_i_22235 22236 3β-[(α-L-Arabinopyranosyl)Oxy]-19α-Hydroxyolean-12-En-28-Oic Acid 11692920 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 cf_1998 itcm_i_22236 22237 Chrysanthemin 47705-70-4 441667 CHEMBL257839 22247601 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 3 cf_2011 TCMID_I_3594 | TCMID_I_30846 itcm_i_22237 22238 Cyanin 20905-74-2 441688 CHEMBL2425137 14611168 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 cf_2012 TCMID_I_4450 itcm_i_22238 22239 Methyl 4,6-Di-O-Galloyl-β-D-Glucopyranoside 11972411 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 cf_2017 MOL005862 itcm_i_22239 22240 Methyl 6-O-Digalloyl-β-D-Glucopyranoside I 11968749 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O 2 cf_2018 itcm_i_22240 22241 Methyl 3,4,6-Tri-O-Galloyl-β-D-Glucopyranoside 5319798 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 SMIT19382 cf_2022 itcm_i_22241 22242 Sanguiin H1 101146656 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O 4 cf_2026 itcm_i_22242 22243 Sanguisorbin E 33055-20-8 71587115 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C)O 0 cf_2040 TCMID_I_19273 itcm_i_22243 22244 2α,3α,19α-Trihydroxyurs-12-En-28-Oic Acid 28-β-D-Glucopyranosyl Ester 95298-47-8 14019178 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_2044 itcm_i_22244 22245 Atropine 5934-50-9 637577 CHEMBL1379091 22997096 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3 1 cf_2049 MOL009650 itcm_i_22245 22246 Cuscohygrine 11816962 CN1CCC[C@@H]1CC(=O)C[C@H]2CCCN2C CN1CCC[C@@H]1CC(=O)C[C@H]2CCCN2C 0 cf_2051 itcm_i_22246 22247 Chavicol 501-92-8 | 501-92-8 68148 CHEMBL108862 22309974 C=CCC1=CC=C(C=C1)O C=CCC1=CC=C(C=C1)O 1 SMIT00170 cf_2058 TCMID_I_3488 | TCMID_I_35258 | TCMID_I_40299 itcm_i_22247 22248 Methyl Salicylate,Moracin C 119-36-8 4133 CHEMBL108545 26795242 COC(=O)C1=CC=CC=C1O COC(=O)C1=CC=CC=C1O 1 cf_2066 TCMID_I_30521 | TCMID_I_35256 | TCMID_I_35525 | TCMID_I_36685 | TCMID_I_40338 | TCMID_I_14710 itcm_i_22248 22249 D-Mannitol 488-44-8 120700 25724336 C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O 0 cf_2076 MOL013041 itcm_i_22249 22250 Isomultiflorenyl Acetate 14167362 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 cf_2077 itcm_i_22250 22251 Dawoensin A 137661-09-7 10412708 CHEMBL456521 15187405 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C 0 cf_2079 TCMID_I_4700 itcm_i_22251 22252 Glabcensin V 5317641 15187405 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C 0 cf_2080 TCMID_I_8482 itcm_i_22252 22253 Guidongnin 12067312 CHEMBL460333 C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5O)O C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5O)O 0 cf_2081 TCMID_I_9079 itcm_i_22253 22254 Melissoidesin G 10342874 CHEMBL514251 17640057 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)C(=O)C4=C)O)C 0 cf_2082 TCMID_I_13687 itcm_i_22254 22255 Rabdoternin C 101835386 CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O 0 cf_2085 itcm_i_22255 22256 Sideritiflavone 70360-12-2 155493 CHEMBL312790 25562563 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)OC 3 cf_2089 TCMID_I_19857 itcm_i_22256 22257 Taibairubescensin A 102237435 10820792 CC(=O)O[C@H]1C[C@@]2([C@H](CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)O)C([C@H]1OC(=O)C)(C)C)C CC(=O)O[C@H]1C[C@@]2([C@H](CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)O)C([C@H]1OC(=O)C)(C)C)C 0 cf_2091 TCMID_I_20606 itcm_i_22257 22258 Xindongnin A 10410561 15872117 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C 0 cf_2093 TCMID_I_22781 itcm_i_22258 22259 Xindongnin B 44584350 CHEMBL515367 15872117 CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1O)C(=O)C4=C)O)C CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1O)C(=O)C4=C)O)C 0 cf_2094 TCMID_I_22782 | TCMID_I_22786 itcm_i_22259 22260 Xindongnin C 725718-96-7 132494155 CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)C(=O)C4=C)O)C 0 cf_2095 TCMID_I_22783 itcm_i_22260 22261 Xindongnin H 11176780 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)O)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)O)C(=O)C4=C)O)C 0 cf_2100 TCMID_I_22788 itcm_i_22261 22262 Xindongnin I 11393921 C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C)O C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C)O 0 cf_2101 TCMID_I_22789 itcm_i_22262 22263 Xindongnin J 11439459 C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C)O C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C)O 0 cf_2102 TCMID_I_22790 itcm_i_22263 22264 Xindongnin K 11199864 C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)[C@H](C4=O)COC)O)O)(C)C)O C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)[C@H](C4=O)COC)O)O)(C)C)O 0 cf_2103 TCMID_I_22791 itcm_i_22264 22265 Xindongnin L 11223962 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)O)C(=O)[C@@H]4COC)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)O)C(=O)[C@@H]4COC)O)C 0 cf_2104 TCMID_I_22792 itcm_i_22265 22266 Angelol 83199-38-6 10362168 US2015104398 C/C=C(/C)\C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O C/C=C(/C)\C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O 2 SMIT14301 cf_2109 TCMID_I_1197 | TCMID_I_27362 MOL004778 itcm_i_22266 22267 Angelol D 122408977 C/C=C(\C)/C(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O C/C=C(\C)/C(=O)O[C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O 2 cf_2110 itcm_i_22267 22268 Anpubesol 15230415 11885692 CC(C)CC(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O CC(C)CC(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O 2 cf_2113 TCMID_I_29547 itcm_i_22268 22269 α-Bisabolene 70286-31-6 13252682 CC1=CC[C@@H](CC1)/C(=C/CC=C(C)C)/C CC1=CC[C@@H](CC1)/C(=C/CC=C(C)C)/C 0 cf_2115 itcm_i_22269 22270 Copaene 3856-25-5 12303902 22555293 CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C 0 cf_2121 TCMID_I_24325 itcm_i_22270 22271 5,6-Dimethyl-3A,4,7,7A-Tetrahydro-1,3-Lsoben-Zofurandione 95359678 CC1=C(C[C@H]2[C@H](C1)C(=O)OC2=O)C CC1=C(C[C@H]2[C@H](C1)C(=O)OC2=O)C 0 cf_2123 itcm_i_22271 22272 Dodecyl Isopropyl Ether 29379-42-8 537042 CCCCCCCCCCCCOC(C)C CCCCCCCCCCCCOC(C)C 0 SMIT15206 cf_2126 TCMID_I_6545 itcm_i_22272 22273 Eremophilene 52319950 C[C@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C C[C@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C 0 cf_2127 itcm_i_22273 22274 Isopimpinellin 482-27-9 | 482-27-9 68079 CHEMBL140796 22407843 COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC 3 SMIT00182 cf_2131 TCMID_I_11598 itcm_i_22274 22275 1-Isopropyl-4-Methylene-7-Methyl-1,2,3,4,4A,5,6,8A-Octahydrophthalene 68000-46-4 12313024 CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C 0 cf_2132 itcm_i_22275 22276 Meranzin Hydrate 5875-49-0 821434 CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 cf_2133 MOL003621 itcm_i_22276 22277 4-Methylcyclohexanone 589-92-4 11525 22606184 CC1CCC(=O)CC1 CC1CCC(=O)CC1 0 SMIT16575 cf_2135 TCMID_I_14265 itcm_i_22277 22278 4,4'-Methylene Bis[2,3,5,6-Tetramethyl Phenol] 5319610 CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C 2 cf_2138 TCMID_I_14342 itcm_i_22278 22279 3-Methylnone 12859936 US8212068 CCCCCC[C@@H](C)CC CCCCCC[C@@H](C)CC 0 cf_2139 MOL004773 itcm_i_22279 22280 (1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enecarboxaldehyde,Myrtel 23727-16-4 1201528 CHEMBL3109300 US2005277642 CC1([C@@H]2CC=C([C@H]1C2)C=O)C CC1([C@@H]2CC=C([C@H]1C2)C=O)C 0 cf_2142 MOL000609 itcm_i_22280 22281 N-None 111-84-2 | 111-84-2 | 111-84-2 8141 CHEMBL335900 28003437 CCCCCCCCC CCCCCCCCC 0 SMIT00575 | SMIT01537 cf_2145 TCMID_I_15674 | TCMID_I_23143 itcm_i_22281 22282 Osthol 484-12-8 | 484-12-8 | 484-12-8 10228 CHEMBL52229 22454682 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C 2 SMIT00062 | SMIT01674 cf_2147 TCMID_I_16250 | TCMID_I_23133 itcm_i_22282 22283 γ-Patchoulene 12314001 C[C@H]1CC[C@]23[C@H]1C[C@H](C2(C)C)CCC3=C C[C@H]1CC[C@]23[C@H]1C[C@H](C2(C)C)CCC3=C 0 cf_2148 TCMID_I_25370 itcm_i_22283 22284 7,10-Pentadecadiynoic Acid 5320467 CCCCCCC#CCC#CCCCC CCCCCCC#CCC#CCCCC 0 cf_2149 itcm_i_22284 22285 Sylvestrene 101606567 CC1=C[C@H](CCC1)C(=C)C CC1=C[C@H](CCC1)C(=C)C 0 cf_2152 itcm_i_22285 22286 6'-β-D-Apiofuranosylcistanoside C 100983067 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 cf_2155 TCMID_I_1504 itcm_i_22286 22287 7,8-Dehydropenstemoside 70684135 CHEMBL2048532 11498871 CC1=C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1=C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 cf_2156 TCMID_I_35398 | TCMID_I_4958 itcm_i_22287 22288 Lamiophlomiol A 5318924 C[C@@]12[C@@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=CO[C@H]3O)C(=O)OC C[C@@]12[C@@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=CO[C@H]3O)C(=O)OC 0 cf_2157 itcm_i_22288 22289 1-Deoxyeucommiol 5316559 C1CC(=C([C@H]1CCO)CO)CO C1CC(=C([C@H]1CCO)CO)CO 0 cf_2167 TCMID_I_5172 itcm_i_22289 22290 Dulcitol 608-66-2 11850 CHEMBL1773904 22199211 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O 0 cf_2170 TCMID_I_6631 | TCMID_I_30993 MOL000550 itcm_i_22290 22291 Eucommioside-Ii 6325167 C1[C@H]([C@@H](C(=C1CO)CO)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1[C@H]([C@@H](C(=C1CO)CO)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 cf_2175 TCMID_I_7489 MOL009035 itcm_i_22291 22292 Genipin 6902-77-8 442424 CHEMBL459016 24413982 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O 0 cf_2176 TCMID_I_8272 itcm_i_22292 22293 Threo-Guaiacylglycerol 27391-16-8 12310249 CHEMBL3608840 12597255 COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O 1 cf_2180 itcm_i_22293 22294 Isomaltose 499-40-1 10357 9987646 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O 0 cf_2185 itcm_i_22294 22295 Koaburaside 41653-73-0 5318820 CHEMBL513117 COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT16189 cf_2186 TCMID_I_12234 itcm_i_22295 22296 Ulmoside 101085816 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 cf_2198 itcm_i_22296 22297 Aurantiamide Acetate 56121-42-7 10026486 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 cf_2200 MOL007415 itcm_i_22297 22298 Arnidiol 6750-30-7 10478550 14979524 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C 0 cf_2201 TCMID_I_1749 itcm_i_22298 22299 Brevifolin 477-94-1 | 90-24-4 10131135 C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O 2 SMIT00223 cf_2202 itcm_i_22299 22300 Aloeemodin Bianthrone 11706168 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO 4 cf_2206 TCMID_I_968 itcm_i_22300 22301 Deltoin 906526 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 cf_2210 itcm_i_22301 22302 Cis-Falcarindiol 55297-87-5 5281148 CHEMBL69018 28441457 CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O 0 cf_2212 TCMID_I_25727 MOL001940 itcm_i_22302 22303 1,8-Heptadecadiene-4,6-Diyne-3,10-Diol 95790147 15796588 CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)O CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)O 0 cf_2215 TCMID_I_31076 itcm_i_22303 22304 (3'S)-Hydroxydeltoin 10665122 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 cf_2217 itcm_i_22304 22305 Octanol 111-87-5 | 11-87-5 957 CHEMBL26215 23084055 CCCCCCCCO CCCCCCCCO 0 SMIT01764 | SMIT18361 cf_2223 TCMID_I_23425 | TCMID_I_23478 | TCMID_I_36341 | TCMID_I_15967 itcm_i_22305 22306 7-Octen-4-Ol 89693653 US2013184313 CCC[C@@H](CCC=C)O CCC[C@@H](CCC=C)O 0 cf_2224 itcm_i_22306 22307 Cissamine 63527-13-9 5316230 C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC 2 cf_2227 itcm_i_22307 22308 Cyclanoline 18556-27-9 | 18556-27-9 3082134 16640839 C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC 2 SMIT00151 cf_2228 TCMID_I_4458 | TCMID_I_3747 itcm_i_22308 22309 Fenfangjine A 102121497 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N@+]6(C)[O-])OC)OC)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N@+]6(C)[O-])OC)OC)OC)OC 4 cf_2231 TCMID_I_7752 itcm_i_22309 22310 Jatrorrhizine 3621-38-3 72323 CHEMBL251055 22651959 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC 3 cf_2233 TCMID_I_33563 | TCMID_I_11848 MOL000789 itcm_i_22310 22311 Menisidine 33889-68-8 5458555 29117113 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 SMIT15379 | SMIT17933 cf_2234 itcm_i_22311 22312 (+)-2-N-Methylfangchinoline 14753650 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC 4 cf_2236 itcm_i_22312 22313 (+)-2-N-Methyltetrandrine 14753654 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC 4 cf_2237 itcm_i_22313 22314 Stephanthrine 22108-99-2 161379 CHEMBL492418 3728032 CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2 CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2 3 SMIT01629 cf_2242 TCMID_I_20304 itcm_i_22314 22315 Isotetrandrine,Tetrandrine 518-34-3 73078 CHEMBL176045 21811889 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 SMIT02038 cf_2243 TCMID_I_24187 | TCMID_I_21190 itcm_i_22315 22316 Tiliacorine 14527218 CHEMBL2017491 22418278 CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC 4 cf_2244 itcm_i_22316 22317 Acacetin 480-44-4 5280442 CHEMBL243664 25455453 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 cf_2245 TCMID_I_35396 | TCMID_I_56 itcm_i_22317 22318 Chrysin 480-40-0 5281607 CHEMBL117 29162470 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 cf_2248 TCMID_I_40930 | TCMID_I_3600 itcm_i_22318 22319 Acetylcholine 51-84-3 187 CHEMBL667 29246838 CC(=O)OCC[N+](C)(C)C CC(=O)OCC[N+](C)(C)C 0 cf_2253 TCMID_I_351 itcm_i_22319 22320 (Cis-Head-To-Head)-Limettin Dimer 101649463 COC1=CC2=C([C@@H]3[C@@H]4[C@H]([C@@H]3C(=O)O2)C(=O)OC5=C4C(=CC(=C5)OC)OC)C(=C1)OC COC1=CC2=C([C@@H]3[C@@H]4[C@H]([C@@H]3C(=O)O2)C(=O)OC5=C4C(=CC(=C5)OC)OC)C(=C1)OC 2 cf_2256 itcm_i_22320 22321 3,5,6-Trihydroxy-7,4'-Dimethoxyflavone 99499-82-8 5322058 4096232 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O 3 SMIT18007 cf_2258 TCMID_I_21691 | TCMID_I_32120 itcm_i_22321 22322 Pachymic Acid Methyl Ester 72202422 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)OC CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)OC 0 cf_2271 itcm_i_22322 22323 Poricoic Acid D 102378062 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O 0 cf_2277 itcm_i_22323 22324 11Z-Hexadecenoic Acid 2271-34-3 5312413 24894159 CCCC/C=C/CCCCCCCCCC(=O)O CCCC/C=C/CCCCCCCCCC(=O)O 0 cf_2286 TCMID_I_9493 | TCMID_I_28627 MOL012367 itcm_i_22324 22325 14-O-Anisoylneoline 101253593 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)COC 1 cf_2295 itcm_i_22325 22326 Bullatine C 101021575 10978212 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC 0 cf_2297 itcm_i_22326 22327 Carmichaeline 39089-30-0 25083395 21417277 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C 0 cf_2298 itcm_i_22327 22328 14-O-Cinmoylneoline 101253592 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)O)COC 1 cf_2299 TCMID_I_3712 itcm_i_22328 22329 Crassicauline A 79592-91-9 101939157 19652403 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC 1 cf_2300 itcm_i_22329 22330 Delphatine 25488-62-4 97960151 18608773 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC 0 cf_2306 itcm_i_22330 22331 Deltaline 6836/11/9 92854547 22816291 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C 0 cf_2309 itcm_i_22331 22332 Deltamine 101289626 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)O)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)O)OC)C 0 cf_2310 itcm_i_22332 22333 Denudatine 26166-37-0 92854548 3776545 CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C 0 cf_2314 itcm_i_22333 22334 Deoxyaconitine 3175-95-9 60155415 20506817 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC 1 cf_2315 itcm_i_22334 22335 Isotalatizidine 7633-68-3 | 7633-68-3 11452543 28033733 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC 0 SMIT00501 cf_2321 itcm_i_22335 22336 Lipo-14-O-Anisoylbikhaconine 101253596 CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=C(C=C4)OC)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)CC)OC)COC)OC)O)OC CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=C(C=C4)OC)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)CC)OC)COC)OC)O)OC 1 cf_2322 itcm_i_22336 22337 Lipohypaconitine 100986276 CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC 1 cf_2323 itcm_i_22337 22338 Mesaconitine 2752-64-9 16401314 23947129 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC 1 cf_2324 itcm_i_22338 22339 Neojiangyouaconitine 60155505 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC 1 cf_2325 itcm_i_22339 22340 Talatisamine 20501-56-8 57506227 26767293 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC 0 cf_2326 itcm_i_22340 22341 Vilmorrianine C 73870-35-6 101939158 24380280 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC 1 cf_2328 itcm_i_22341 22342 3-O-Acetyl-Glycyrrhetinic Acid 6277-14-1 94320 CHEMBL207413 4006763 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C 0 cf_2329 TCMID_I_30455 itcm_i_22342 22343 Gancaonin P-3'-Methylether 151776-21-5 5317483 8285073 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O)C 3 SMIT15457 cf_2345 TCMID_I_8141 itcm_i_22343 22344 Glycyrrhetol 14226-18-7 12310283 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO 0 cf_2355 TCMID_I_8841 itcm_i_22344 22345 Glycyrrhisoflavanone 116709-69-4 14131423 CC1(C=CC2=C(O1)C(=CC(=C2)[C@H]3COC4=C(C3=O)C(=CC(=C4)O)OC)O)C CC1(C=CC2=C(O1)C(=CC(=C2)[C@H]3COC4=C(C3=O)C(=CC(=C4)O)OC)O)C 2 cf_2356 itcm_i_22345 22346 Glycyrrhisoflavone 116709-70-7 5317764 CHEMBL491515 3240462 CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C 3 SMIT15654 cf_2357 TCMID_I_8843 itcm_i_22346 22347 Glyuranolide 21669128 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O 0 cf_2361 itcm_i_22347 22348 Licofuranocoumarin 637112 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O 3 cf_2377 MOL004824 itcm_i_22348 22349 Licoricesaponin F3 101589723 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@]9(C[C@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@]9(C[C@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O 0 cf_2386 itcm_i_22349 22350 Licoricesaponin H2 127043008 CHEMBL3809596 C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 cf_2388 itcm_i_22350 22351 Licoricesaponin J2 14891570 C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 cf_2389 TCMID_I_43241 itcm_i_22351 22352 Licoricesaponin K2 135815-61-1 101589724 C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 cf_2390 itcm_i_22352 22353 Liquiritin 551-15-5 503737 CHEMBL511995 29186346 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 cf_2397 TCMID_I_43210 | TCMID_I_43386 | TCMID_I_12907 itcm_i_22353 22354 3'-Methoxyglabridin 74046-05-2 15228663 CHEMBL463948 7381508 CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)O)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)O)OC)O)C 2 cf_2398 MOL004974 itcm_i_22354 22355 4'-O-Methylglabridin 9927807 CHEMBL511536 12794307 CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)OC)O)C 2 SMIT16630 cf_2400 MOL004978 itcm_i_22355 22356 Methyl-24-Hydroxyglycyrrhetate 14633225 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC 0 cf_2404 itcm_i_22356 22357 3-Methyl-6,7,8-Trihydropyrrolo[1,2-A]Pyrimidin-2-One 76884-47-4 5319799 US4367229 CC1=CN2CCCC2=NC1=O CC1=CN2CCCC2=NC1=O 1 SMIT16730 cf_2405 TCMID_I_14766 itcm_i_22357 22358 rcissin 5320020 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O 3 cf_2406 itcm_i_22358 22359 Neoisoliquiritin 59122-93-9 5320092 28934158 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 cf_2407 TCMID_I_25423 | TCMID_I_15406 itcm_i_22359 22360 Neoliquiritin 5088-75-5 51666248 29433959 C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 cf_2408 TCMID_I_15421 itcm_i_22360 22361 Phaseollinisoflavan 40323-57-7 162412 CHEMBL465812 22354391 CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C 2 SMIT17155 cf_2410 TCMID_I_17035 MOL004833 itcm_i_22361 22362 5,6,7,8-Tetrahydro-4-Methylquinoline 28971-03-1 185667 CC1=C2CCCCC2=NC=C1 CC1=C2CCCCC2=NC=C1 1 cf_2413 TCMID_I_21059 | TCMID_I_43080 itcm_i_22362 22363 2,4,4'-Trihydroxychalcone 163121-02-6 5322052 CHEMBL3335591 US9549908 C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)O)O)O 2 SMIT18005 cf_2415 itcm_i_22363 22364 Uralenneoside 143986-30-5 | 143986-30-5 132594 17701204 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O 1 SMIT00583 cf_2418 TCMID_I_22224 itcm_i_22364 22365 Uralenol-3-Methylether 150853-98-8 | 150853-98-8 5315127 8328266 CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)O)C 3 SMIT01166 cf_2420 TCMID_I_22226 MOL004931 itcm_i_22365 22366 Uralsaponin A 103000-77-7 128229 1887795 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 cf_2421 TCMID_I_8845 | TCMID_I_22227 MOL004932 itcm_i_22366 22367 Uralsaponin B 105038-43-5 21124245 3811940 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)(C)C(=O)O 0 cf_2422 itcm_i_22367 22368 Kanzonol B 10881804 CHEMBL561840 15771891 CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C 2 cf_2424 TCMID_I_12145 MOL004815 itcm_i_22368 22369 3',7-Dihydroxy-4',6-Dimethoxyisoflavone 53948-00-8 | 41929-26-4 13965473 CHEMBL469824 19441007 COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O 3 SMIT00403 cf_2426 TCMID_I_5834 | TCMID_I_23877 MOL005016 itcm_i_22369 22370 [6',6''-Dimethylpyrano-(2',3':7,8)]-4'-Methoxy-3-Arylcoumarin 131751269 CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)OC)O)C 3 cf_2427 itcm_i_22370 22371 Erythrinin C 94856057 CC(C)([C@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O CC(C)([C@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O 3 cf_2428 itcm_i_22371 22372 Gancaonin Z 101666684 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC)C CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC)C 2 cf_2430 itcm_i_22372 22373 Glycyrdione D 42607649 CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)CC(=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)CC(=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C 2 cf_2432 TCMID_I_8836 itcm_i_22373 22374 4-Hydroxyonchocarpin 56083-03-5 5889042 CHEMBL362378 28189973 CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C 2 cf_2433 TCMID_I_37935 | TCMID_I_37936 MOL004981 itcm_i_22374 22375 Licoagroside C 101158846 11576605 COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC3=O COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC3=O 4 cf_2440 TCMID_I_12753 itcm_i_22375 22376 Licoarylcoumarin 10090416 CHEMBL3808458 2632045 CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O 3 cf_2441 TCMID_I_12757 MOL004849 itcm_i_22376 22377 Licuroside 120926-46-7 6442433 23164761 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O 2 cf_2443 TCMID_I_27623 | TCMID_I_41064 | TCMID_I_41065 itcm_i_22377 22378 Ordoritin-Glucoside 101055346 21552369 COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 cf_2445 TCMID_I_16163 itcm_i_22378 22379 6-Prenylated Eriodictyol 13845972 CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)C 2 cf_2447 TCMID_I_17811 itcm_i_22379 22380 8-Prenylated Eriodictyol 13845973 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)C 2 cf_2448 TCMID_I_17812 itcm_i_22380 22381 Aristolene 6831-16-9 12309878 C[C@@H]1CCCC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C C[C@@H]1CCCC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C 0 cf_2455 MOL003545 itcm_i_22381 22382 9-Aristolen-1-α-Ol 21159118 C[C@@H]1CC[C@@H](C2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C)O C[C@@H]1CC[C@@H](C2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C)O 0 cf_2456 itcm_i_22382 22383 1(10)-Aristolen-2-One 28398-06-3 71717616 CHEMBL2333552 C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C 0 cf_2457 TCMID_I_42540 | TCMID_I_1707 itcm_i_22383 22384 (1Ar,7R,7Ar,7Bs)-1,1,7,7A-Tetramethyl-1A,2,3,5,6,7,7A,7B-Octahydro-1H-Cyclopropa[A]phthalene,Calarene 17334-55-3 15560278 C[C@@H]1CCC=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C C[C@@H]1CCC=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)C 0 cf_2458 MOL000938 itcm_i_22384 22385 Carene-3 20296-50-8 442461 29679267 CC1=CC[C@H]2[C@@H](C1)C2(C)C CC1=CC[C@H]2[C@@H](C1)C2(C)C 0 cf_2460 MOL000916 itcm_i_22385 22386 Debilone 26808-51-5 57391584 CHEMBL1933706 16038567 C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@H]2O)C C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@H]2O)C 0 cf_2461 TCMID_I_4814 itcm_i_22386 22387 N-Hexacosanyl Isovalerate 5318034 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C 0 cf_2462 TCMID_I_9482 itcm_i_22387 22388 Jatamansin 19427-82-8 668081 CHEMBL457257 C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 SMIT16109 cf_2465 TCMID_I_11831 | TCMID_I_32236 MOL013098 itcm_i_22388 22389 rdofuran 14164972 C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H]([C@@H](C2=O)OC3(C)C)O)C C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H]([C@@H](C2=O)OC3(C)C)O)C 0 cf_2473 itcm_i_22389 22390 rdoguaianone J 5320011 11937164 C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)C C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)C 0 cf_2474 TCMID_I_15262 itcm_i_22390 22391 rdosinonediol 12313520 16122816 C[C@@H]1CCC=C2[C@]1([C@@H]([C@@H](CC2=O)O)C(C)(C)O)C C[C@@H]1CCC=C2[C@]1([C@@H]([C@@H](CC2=O)O)C(C)(C)O)C 0 cf_2479 TCMID_I_26542 itcm_i_22391 22392 1,2,9,10-Tetradehydroaristolane 34143-96-9 21159127 C[C@@H]1CC=CC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C C[C@@H]1CC=CC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C 0 cf_2485 itcm_i_22392 22393 Valeranone 5090-54-0 10198387 26197553 CC(C)[C@@H]1CC[C@@]2(CCCC(=O)[C@@]2(C1)C)C CC(C)[C@@H]1CC[C@@]2(CCCC(=O)[C@@]2(C1)C)C 0 cf_2486 TCMID_I_26533 itcm_i_22393 22394 20-O-Benzoyl-13-O-Dodecanoateingenol 6481421 CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C5=CC=CC=C5)O)O)O)C)C CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C5=CC=CC=C5)O)O)O)C)C 1 cf_2488 itcm_i_22394 22395 1,1'-Bis(2,6-Dihydroxy-3-Acetyl-4-Methoxyphenyl)Methane 142382-28-3 5316623 CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC CC(=O)C1=C(C=C(C(=C1O)CC2=C(C(=C(C=C2O)OC)C(=O)C)O)O)OC 2 cf_2489 TCMID_I_2442 | TCMID_I_30888 itcm_i_22395 22396 3-O-(2'E,4'Z-Decadienoyl)-5-O-Acetylingenol 21588199 CHEMBL443672 CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)OC(=O)C)O)C CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)OC(=O)C)O)C 0 cf_2491 itcm_i_22396 22397 3-O-(2'E,4'Z-Decadienoyl)-20-O-Acetylingenol 158850-76-1 44575954 CHEMBL442897 CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C 0 cf_2492 itcm_i_22397 22398 3-O-(2'E,4'Z-Decadienoyl)Ingenol 84680-59-1 44575953 CHEMBL486883 12350140 CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C 0 cf_2496 itcm_i_22398 22399 5-O-(2'E,4'E-Decadienoyl)Ingenol 12040017 CHEMBL486879 CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)CO CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)CO 0 cf_2497 itcm_i_22399 22400 20-O-(2'E,4'E-Decadienoyl)Ingenol 12040015 CHEMBL519749 CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 cf_2498 itcm_i_22400 22401 20-O-(2'E,4'Z-Decadienoyl)Ingenol 21588198 CHEMBL528991 CCCCC/C=C\C=C\C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C CCCCC/C=C\C=C\C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 cf_2499 itcm_i_22401 22402 α-Euphol 13879-06-6 40567592 28647179 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 cf_2507 itcm_i_22402 22403 Kansuinin A 636997 CHEMBL503426 US7009061 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C 1 cf_2512 itcm_i_22403 22404 Kansuinin D 127049020 CHEMBL3814084 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@H]([C@]2(O3)O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@H]([C@]2(O3)O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C 2 cf_2515 itcm_i_22404 22405 Kansuinin E 11479787 CHEMBL506248 27169660 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT16169 cf_2516 TCMID_I_12137 itcm_i_22405 22406 Kansuinin F 21589731 CHEMBL508061 23054711 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT16170 cf_2517 TCMID_I_12138 itcm_i_22406 22407 Kansuinin G 21589732 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C 1 cf_2518 itcm_i_22407 22408 Kansuiphorin C 10435206 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C 1 cf_2522 itcm_i_22408 22409 Kansuiphorin D 10435207 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C 1 cf_2523 itcm_i_22409 22410 [4]-Gingerol 41743-68-4 46901319 22256755 CCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 cf_2537 TCMID_I_28353 MOL002486 itcm_i_22410 22411 [12]-Gingerol 14440530 CCCCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 cf_2541 itcm_i_22411 22412 Hexahydrocurcumin 13347318 COC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O COC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O 2 cf_2543 MOL002468 itcm_i_22412 22413 2-Nonol 70419-07-7 11286536 24311333 CCCCCCC[C@@H](C)O CCCCCCC[C@@H](C)O 0 cf_2549 MOL010090 itcm_i_22413 22414 6-Shogaol 555-66-8 | 555-66-8 5281794 CHEMBL25948 29253614 CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT00160 | SMIT02382 cf_2551 TCMID_I_19831 | TCMID_I_25014 | TCMID_I_40935 itcm_i_22414 22415 Zingerone 122-48-5 | 122-48-5 31211 CHEMBL25894 22596078 CC(=O)CCC1=CC(=C(C=C1)O)OC CC(=O)CCC1=CC(=C(C=C1)O)OC 1 SMIT00507 cf_2552 TCMID_I_22987 | TCMID_I_23763 itcm_i_22415 22416 Dihydroyashabushiketol 24192-01-6 10265808 19830656 C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O 2 cf_2555 TCMID_I_6184 itcm_i_22416 22417 7-Hydroxy-3,5-Dimethoxyflavone 44392177 CHEMBL183723 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)OC)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)OC)O 3 cf_2558 TCMID_I_10026 itcm_i_22417 22418 5R-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)-3-Heptanone 637003 CHEMBL491590 25300344 COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=C(C=C2)O)O)O COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=C(C=C2)O)O)O 2 cf_2559 TCMID_I_26787 | TCMID_I_26788 itcm_i_22418 22419 7-(4''-Hydroxy-3''-Methoxyphenyl)-1-Phenyl-Hept-4-En-3-One 79559-60-7 5318278 CHEMBL594765 28258481 COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O 2 cf_2563 TCMID_I_10450 | TCMID_I_26792 itcm_i_22419 22420 (3R,5R)-1-(4-Hydroxyphenyl)-7-Phenyl-3,5-Heptanediol 13888136 CHEMBL489757 C1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O C1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O 2 cf_2564 TCMID_I_10629 itcm_i_22420 22421 5-Methoxy-1,7-Diphenyl-3-Heptanone 26437441 23344928 CO[C@H](CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2 CO[C@H](CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2 2 cf_2566 MOL002554 itcm_i_22421 22422 5-Methoxy-7-(4''-Hydroxy-3''-Methoxy Phenyl)-1-Phenyl-3-Heptanone 26088037 20044605 COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O 2 cf_2567 TCMID_I_13955 | TCMID_I_26785 | TCMID_I_31551 itcm_i_22422 22423 Octahydrocurcumin 36062-07-4 13888132 CHEMBL463200 COC1=C(C=CC(=C1)CC[C@@H](C[C@H](CCC2=CC(=C(C=C2)O)OC)O)O)O COC1=C(C=CC(=C1)CC[C@@H](C[C@H](CCC2=CC(=C(C=C2)O)OC)O)O)O 2 cf_2569 TCMID_I_28569 itcm_i_22423 22424 Coniselin 5316047 COC1=CC(=CC2=C1OCO2)CC(=O)OC/C=C/C3=CC4=C(C(=C3)OC)OCO4 COC1=CC(=CC2=C1OCO2)CC(=O)OC/C=C/C3=CC4=C(C(=C3)OC)OCO4 2 cf_2571 TCMID_I_3990 itcm_i_22424 22425 Ligustilone 26238732 CC1=CC(=C(C=C1)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O CC1=CC(=C(C=C1)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O 1 cf_2574 TCMID_I_12821 itcm_i_22425 22426 (E)-3-Methoxy-4,5-Methylenedioxycinmicaldehyde 54976-67-9 5319472 US6566557 COC1=CC(=CC2=C1OCO2)/C=C/C=O COC1=CC(=CC2=C1OCO2)/C=C/C=O 1 cf_2575 itcm_i_22426 22427 Coumestrol 479-13-0 | 479-13-0 5281707 CHEMBL30707 29152682 C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O 4 SMIT00851 cf_2577 TCMID_I_4190 itcm_i_22427 22428 Daidzein 486-66-8 5281708 CHEMBL8145 29217487 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O 3 cf_2578 TCMID_I_33206 | TCMID_I_4603 itcm_i_22428 22429 Daidzin 552-66-9 107971 CHEMBL486422 27424125 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_2580 TCMID_I_4605 itcm_i_22429 22430 Genistein 446-72-0 5280961 CHEMBL44 29624291 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O 3 cf_2582 TCMID_I_8277 itcm_i_22430 22431 Genistein 7-Glucoside 529-59-9 5281377 CHEMBL486625 27019979 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_2583 TCMID_I_8281 | TCMID_I_23204 itcm_i_22431 22432 Kaikasaponin Iii 115330-90-0 21629874 24168266 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_2584 MOL011790 itcm_i_22432 22433 Kudzusapogenol B Methyl Ester 21594232 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]([C@H]([C@H]5O)O)(C)C(=O)OC)C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]([C@H]([C@H]5O)O)(C)C(=O)OC)C)C)C)(C)CO)O 0 cf_2585 itcm_i_22433 22434 5-Methyl Hydantoin 40856-73-3 6419931 US8816079 C[C@H]1C(=O)NC(=O)N1 C[C@H]1C(=O)NC(=O)N1 0 SMIT16640 cf_2589 itcm_i_22434 22435 Puerarin-4'-O-D-Glucoside 101259161 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 cf_2592 itcm_i_22435 22436 Puerarol 44257531 21355238 CC(=CCC/C(=C/CC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)/C)C CC(=CCC/C(=C/CC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)/C)C 4 SMIT17370 cf_2595 TCMID_I_18170 itcm_i_22436 22437 Tuberosin 41347-45-9 5318770 CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C 2 cf_2602 itcm_i_22437 22438 Akuammicine 639-43-0 10314057 CHEMBL508955 11506556 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC 1 SMIT14216 cf_2603 TCMID_I_823 itcm_i_22438 22439 Cinchoin Ib 11765545 CHEMBL491581 17642036 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O 5 cf_2608 TCMID_I_12124 itcm_i_22439 22440 Corynoxeine 630-94-4 | 51014-29-0 44568160 CHEMBL481358 25519834 CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC 1 SMIT00281 cf_2610 TCMID_I_4118 itcm_i_22440 22441 Isocorynoxeine 51014-29-0 3037448 CHEMBL481359 27302594 CO/C=C(\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC CO/C=C(\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC 1 cf_2617 TCMID_I_11344 itcm_i_22441 22442 Isorhynchophylline 144525-05-3 71307565 27025371 CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)O)C4=CC=CC=C4NC3=O CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)O)C4=CC=CC=C4NC3=O 1 cf_2620 TCMID_I_18810 MOL008486 itcm_i_22442 22443 Isorhyncophylline 76-66-4 12304085 1957668 CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O 1 cf_2621 itcm_i_22443 22444 Rhynchophylline 76-66-4 12304086 1957668 CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O 1 cf_2625 itcm_i_22444 22445 Uncarinic Acid C 10746421 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)O 1 cf_2629 itcm_i_22445 22446 Uncarinic Acid D 10675750 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O 1 cf_2630 itcm_i_22446 22447 Uncarinic Acid E 10628012 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C(=O)O 1 cf_2631 itcm_i_22447 22448 Vallesiachotamine 5523-37-5 5384527 CHEMBL454571 22816294 C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 2 cf_2632 TCMID_I_22312 itcm_i_22448 22449 Isomitraphylline 4963/1/3 11726520 16872649 C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 cf_2634 TCMID_I_11536 itcm_i_22449 22450 Mitraphylline 509-80-8 94160 CHEMBL2135897 28475604 C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 cf_2635 TCMID_I_14881 itcm_i_22450 22451 Uncarine D 4697-68-1 168985 23327494 C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 cf_2636 TCMID_I_22190 itcm_i_22451 22452 Uncarine F 14019-66-0 12304288 23327494 C[C@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 cf_2637 TCMID_I_22191 itcm_i_22452 22453 Cytidylic Acid A 5316288 C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)OP(=O)(O)O C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)OP(=O)(O)O 1 cf_2645 itcm_i_22453 22454 Cytidylic Acid B 494293 C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)OP(=O)(O)O)O C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)OP(=O)(O)O)O 1 cf_2646 itcm_i_22454 22455 Uridylic Acid 35170-03-7 101543 CHEMBL460741 20590082 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O 1 cf_2649 itcm_i_22455 22456 Withanolide A 32911-62-9 11294368 CHEMBL445041 29659590 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C 0 cf_2650 TCMID_I_22686 itcm_i_22456 22457 Withanolide B 56973-41-2 14236711 23247920 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C 0 cf_2651 TCMID_I_13174 | TCMID_I_22687 itcm_i_22457 22458 Citrostadienol 11875937 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C 0 cf_2654 itcm_i_22458 22459 3-Hydroxy-β-Ionone 13854911 CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=O)C CC1=C(C(CC[C@@H]1O)(C)C)/C=C/C(=O)C 0 cf_2658 itcm_i_22459 22460 Lupeol,Moracetin 545-47-1 259846 CHEMBL289191 22898386 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C 0 cf_2661 TCMID_I_13091 | TCMID_I_33572 itcm_i_22460 22461 4α-Methyl-Cholest-8-En-3β-Ol 5241-22-5 6452640 CHEMBL489539 12536248 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C 0 cf_2663 TCMID_I_25504 itcm_i_22461 22462 4α-Methyl-24-Ethylcholesta-7,24-Dienol 101614258 CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C 0 cf_2667 itcm_i_22462 22463 24-Methyl-31-Norlanost-9(11)-Enol 129661327 C[C@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C)C)[C@]2(CC[C@@H]1O)C C[C@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C)C)[C@]2(CC[C@@H]1O)C 0 cf_2669 itcm_i_22463 22464 Physalien 144-67-2 5281250 CHEMBL2359253 9387190 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C 0 SMIT17206 cf_2674 TCMID_I_17224 | TCMID_I_30369 itcm_i_22464 22465 4α,14α,24-Trimethylcholesta-8,24-Dienol 101614331 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C(C)C)C)C)C C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C(C)C)C)C)C 0 cf_2677 itcm_i_22465 22466 Digupigan A 11048334 COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O 1 cf_2679 itcm_i_22466 22467 Dihydromelilotoside 5316728 CHEMBL1087938 26734766 C1=CC=C(C(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT15081 cf_2688 TCMID_I_5664 itcm_i_22467 22468 2'-Hydroxycinmaldehyde 60125-23-7 5318169 CHEMBL52569 28032317 C1=CC=C(C(=C1)/C=C/C=O)O C1=CC=C(C(=C1)/C=C/C=O)O 1 cf_2689 itcm_i_22468 22469 Futoamide 23477-80-7 15596445 CC(C)CNC(=O)/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2 1 cf_2696 TCMID_I_8034 itcm_i_22469 22470 Futoenone 101820916 C[C@H]1[C@@H](C[C@@H]2C[C@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5 C[C@H]1[C@@H](C[C@@H]2C[C@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5 1 cf_2697 itcm_i_22470 22471 Futokadsurin B 26113495 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C 2 cf_2699 itcm_i_22471 22472 Futoquinol 101833872 C/C(=C\C1=CC2=C(C=C1)OCO2)/[C@]3(C=C(C(=O)C=C3OC)CC=C)OC C/C(=C\C1=CC2=C(C=C1)OCO2)/[C@]3(C=C(C(=O)C=C3OC)CC=C)OC 1 cf_2701 itcm_i_22472 22473 Galbelgin 10569-12-7 11975378 CHEMBL56917 18536373 C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 cf_2703 MOL000314 itcm_i_22473 22474 (E,7S,11R)-3,7,11,15-Tetramethylhexadec-2-En-1-Ol,Phytol 6474938 US9706790 C[C@@H](CCC[C@H](C)CCC/C(=C/CO)/C)CCCC(C)C C[C@@H](CCC[C@H](C)CCC/C(=C/CO)/C)CCCC(C)C 0 cf_2713 MOL004746 itcm_i_22474 22475 Arjungenin 58880-25-4 12444386 CHEMBL499598 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C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)O)C=C)O)O)O 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C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)/C C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)/C 0 cf_2749 TCMID_I_11932 itcm_i_22484 22485 Machaerinic Acid Lactone 6987-78-6 21594250 11243201 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O 0 cf_2757 TCMID_I_13281 | TCMID_I_31469 itcm_i_22485 22486 Machaerinic Acid Methyl Ester 21633164 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)OC)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)OC)C)C)(C)C)O 0 cf_2758 itcm_i_22486 22487 Syringic Acid Methyl Ester-4-O-β-D-Apiofuranosyl-(1->2)-β-D-Glucopyranoside 101615538 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC)C(=O)OC COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC)C(=O)OC 1 cf_2762 TCMID_I_20551 itcm_i_22487 22488 1,3-Dihydroxy-6,7-Dimethylxanthone-1-O-β-D-Glucoside 5316774 16564530 CC1=CC2=C(C=C1C)OC3=C(C2=O)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC2=C(C=C1C)OC3=C(C2=O)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 cf_2763 TCMID_I_5862 | TCMID_I_25905 itcm_i_22488 22489 6-Methoxy-2-Acetyl-3-Methyl-1,4-phthoquinone-8-O-β-D-Glucopyranoside 5319462 CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C 1 SMIT01114 cf_2766 TCMID_I_31556 MOL004446 itcm_i_22489 22490 Polygoacetophenoside 5320664 CC(=O)C1=C(C(=C(C=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC(=O)C1=C(C(=C(C=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 cf_2767 TCMID_I_17625 itcm_i_22490 22491 Resveratrol 501-36-0 445154 CHEMBL165 26766292 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O 2 SMIT18307 cf_2769 TCMID_I_23118 | TCMID_I_18628 itcm_i_22491 22492 2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Acetyl)-β-D-Glucopyranoside 11968988 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O 2 SMIT19500 cf_2770 TCMID_I_21138 | TCMID_I_32041 itcm_i_22492 22493 2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-α-D-Glucopyranosyl)-β-D-Glucopyranoside 5321882 C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 2 cf_2771 TCMID_I_21140 | TCMID_I_32042 itcm_i_22493 22494 2,3,5,4'-Tetrahydroxystilbene-2-O-β-D-Glucoside 55327-45-2 5321884 CHEMBL460860 20112182 C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 cf_2772 TCMID_I_32043 itcm_i_22494 22495 2,3,5,4'-Tetrahydroxystilbene-2,3-O-β-D-Glucoside 5321886 C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 cf_2773 TCMID_I_21143 | TCMID_I_32044 itcm_i_22495 22496 Anoine 1862-41-5 160597 CHEMBL401798 28653156 C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 2 cf_2774 TCMID_I_35593 | TCMID_I_1348 itcm_i_22496 22497 Lirinidine 54383-28-7 31069 24705566 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC 2 cf_2777 TCMID_I_12909 itcm_i_22497 22498 N-Norarmepavine 6995726 COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)OC COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)OC 2 cf_2781 itcm_i_22498 22499 Cadaverine 462-94-2 273 CHEMBL119296 23122502 C(CCN)CCN C(CCN)CCN 0 cf_2787 TCMID_I_2845 itcm_i_22499 22500 Glyceollin Iv 69393-94-8 92470518 25296697 CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C 2 cf_2789 itcm_i_22500 22501 Glycitein 40957-83-3 5317750 CHEMBL513024 22484990 COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O 3 cf_2790 TCMID_I_8817 itcm_i_22501 22502 Hydroxyphaseollin 34144-10-0 21155923 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@]3(COC5=C4C=CC(=C5)O)O)C CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@]3(COC5=C4C=CC(=C5)O)O)C 2 cf_2791 TCMID_I_31252 itcm_i_22502 22503 Sojagol 18979-00-5 5281809 24493455 CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C 4 cf_2792 TCMID_I_20025 itcm_i_22503 22504 Soyasaponin A2 78693-93-3 21626405 7882322 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)(C)C)C)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O 0 cf_2799 itcm_i_22504 22505 Soyasaponin A3 114077-04-2 101987000 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_2800 itcm_i_22505 22506 Soyasphingosine A 10580558 CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O 0 cf_2806 TCMID_I_20208 itcm_i_22506 22507 Soyasphingosine B 10212035 16261518 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O 0 cf_2807 TCMID_I_1392 itcm_i_22507 22508 Trans-Aconitic Acid 4023-65-8 444212 CHEMBL153658 10628656 C(/C(=C\C(=O)O)/C(=O)O)C(=O)O C(/C(=C\C(=O)O)/C(=O)O)C(=O)O 0 cf_2811 TCMID_I_26088 itcm_i_22508 22509 Delphinidin-3-Glucoside 50986-17-9 443650 CHEMBL518846 29037704 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 cf_2812 TCMID_I_30850 | TCMID_I_36177 | TCMID_I_27198 itcm_i_22509 22510 Sesamol 533-31-3 | 533-31-3 68289 CHEMBL1517998 22577367 C1OC2=C(O1)C=C(C=C2)O C1OC2=C(O1)C=C(C=C2)O 1 SMIT00470 cf_2815 TCMID_I_19764 itcm_i_22510 22511 Sesamolin 526-07-8 101746 CHEMBL2059646 C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 2 cf_2816 TCMID_I_19765 itcm_i_22511 22512 Damascenine 483-64-7 21368 12868936 CNC1=C(C=CC=C1OC)C(=O)OC CNC1=C(C=CC=C1OC)C(=O)OC 1 cf_2818 TCMID_I_4613 itcm_i_22512 22513 Cartormin 101020171 28752041 C1[C@H]([C@H]([C@@H](O1)C2=CC3=C(N2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C1[C@H]([C@H]([C@@H](O1)C2=CC3=C(N2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 2 cf_2822 TCMID_I_3226 itcm_i_22513 22514 Dehydrosafynol 1540-85-8 5281147 15516749 C/C=C/C#CC#CC#CC#C[C@H](CO)O C/C=C/C#CC#CC#CC#C[C@H](CO)O 0 SMIT14957 cf_2824 TCMID_I_4965 itcm_i_22514 22515 3-Hexanol 13471-42-6 6994293 CCC[C@@H](CC)O CCC[C@@H](CC)O 0 cf_2827 MOL002745 itcm_i_22515 22516 Nocosanediol-6,8 10478459 CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)O)O CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)O)O 0 cf_2831 TCMID_I_15653 itcm_i_22516 22517 Onjixanthone Ii 5320291 COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O 3 cf_2833 TCMID_I_16099 itcm_i_22517 22518 Safynol 5281155 C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O 0 cf_2839 itcm_i_22518 22519 (E,Z,E)-1,3,5,11-Tridecatetraene-7,9-Diyne 5352702 C/C=C/C#CC#C/C=C\C=C\C=C C/C=C/C#CC#C/C=C\C=C\C=C 0 cf_2844 itcm_i_22519 22520 (Z,E,E)-1,3,5,11-Tridecatetraene-7,9-Diyne 5352707 C/C=C/C#CC#C/C=C/C=C\C=C C/C=C/C#CC#C/C=C/C=C\C=C 0 cf_2845 itcm_i_22520 22521 (E,Z)-1,3,5-Tridecatriene-7,9,11-Triyne 5352700 CC#CC#CC#C/C=C\C=C\C=C CC#CC#CC#C/C=C\C=C\C=C 0 cf_2847 TCMID_I_21602 itcm_i_22521 22522 (Z,Z)-1,3,11-Tridecatriene-5,7,9-Triyne 5352708 C/C=C\C#CC#CC#C/C=C\C=C C/C=C\C#CC#CC#C/C=C\C=C 0 cf_2849 TCMID_I_21604 itcm_i_22522 22523 Honokiol 35354-74-6 | 35354-74-6 72303 CHEMBL16901 22766801 C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C 2 SMIT00240 cf_2851 TCMID_I_9630 itcm_i_22523 22524 Isomagnolol 5318595 C=CCC1=CC(=CC=C1)OC2=C(C=CC(=C2)CC=C)O C=CCC1=CC(=CC=C1)OC2=C(C=CC(=C2)CC=C)O 2 cf_2852 itcm_i_22524 22525 Arvenin Ii 65247-28-1 101306925 CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O 0 cf_2855 TCMID_I_1826 itcm_i_22525 22526 Hexaacetyl Catalpol 5705522 CHEMBL502128 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@@H]([C@H]4[C@@]3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](C=CO2)[C@@H]([C@H]4[C@@]3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 cf_2857 TCMID_I_9475 itcm_i_22526 22527 Minecoside 51005-44-8 12002015 CHEMBL2059079 19280150 COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 1 cf_2860 TCMID_I_14863 itcm_i_22527 22528 Picroside I 76248-14-1 21603202 12036030 C1=CC=C(C=C1)/C=C\C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O C1=CC=C(C=C1)/C=C\C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O 1 cf_2864 itcm_i_22528 22529 Picroside Ii 39012-20-9 11944602 CHEMBL510404 24079241 COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 1 cf_2865 itcm_i_22529 22530 6'-O-Vanilloyl Catalpol 25115815 COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O 1 cf_2867 itcm_i_22530 22531 Chavicine 495-91-0 1548912 CHEMBL1395862 27396401 C1CCN(CC1)C(=O)/C=C\C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C\C=C/C2=CC3=C(C=C2)OCO3 1 SMIT14628 cf_2869 TCMID_I_3487 itcm_i_22531 22532 Cryptone 2158-59-0 642520 22114556 CC(C)[C@H]1CCC(=O)C=C1 CC(C)[C@H]1CCC(=O)C=C1 0 cf_2870 MOL001252 itcm_i_22532 22533 1(7),2-P-Menthadien-6-Ol 114179-04-3 | 30681-15-3 11446451 CC(C)[C@H]1C[C@@H](C(=C)C=C1)O CC(C)[C@H]1C[C@@H](C(=C)C=C1)O 0 SMIT01119 cf_2879 itcm_i_22533 22534 Cis-P-2-Menthen-1-Ol 29803-82-5 122485 CC(C)[C@H]1CC[C@@](C=C1)(C)O CC(C)[C@H]1CC[C@@](C=C1)(C)O 0 cf_2882 TCMID_I_40705 MOL004680 itcm_i_22534 22535 (±)-Threo-1-(1-Oxo-4,5-Dihydroxy-2E-Decaenyl)Piperidine 11196483 CHEMBL565426 CCCCC[C@H]([C@@H](/C=C/C(=O)N1CCCCC1)O)O CCCCC[C@H]([C@@H](/C=C/C(=O)N1CCCCC1)O)O 0 cf_2886 itcm_i_22535 22536 1-[1-Oxo-7(3,4-Methylenedioxyphenyl)-2E,4E,6E-Heptatrienyl]Pyrrolidine 11781469 C1CCN(C1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(C1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3 1 cf_2889 TCMID_I_16372 itcm_i_22536 22537 1-[1-Oxo-5(3,4-Methylenedioxyphenyl)-2E,4Z-Pentadienyl]Piperidine 30511-77-4 1548914 22256755 C1CCN(CC1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3 1 cf_2890 TCMID_I_26813 MOL002864 itcm_i_22537 22538 1-[1-Oxo-5(3,4-Methylenedioxyphenyl)-2Z,4E-Pentadienyl] Pyrrolidine 11471237 C1CCN(C1)C(=O)/C=C\C=C\C2=CC3=C(C=C2)OCO3 C1CCN(C1)C(=O)/C=C\C=C\C2=CC3=C(C=C2)OCO3 1 cf_2894 itcm_i_22538 22539 1-[1-Oxo-3(3,4-Methylenedioxyphenyl)-2E-Propenyl]Piperidine 82857-82-7 641115 CHEMBL118478 C1CCN(CC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 1 cf_2895 itcm_i_22539 22540 1-[1-Oxo-3(3,4-Methylenedioxyphenyl)-2Z-Propenyl]Piperidine 21580212 C1CCN(CC1)C(=O)/C=C\C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C\C2=CC3=C(C=C2)OCO3 1 cf_2896 TCMID_I_16380 itcm_i_22540 22541 Piperamine 117137-65-2 12073743 C1CCN(C1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3 C1CCN(C1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3 1 cf_2906 itcm_i_22541 22542 Pipyahyine 11222817 CC(C)CCNC(=O)/C=C/C=C/CCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CCNC(=O)/C=C/C=C/CCCCC/C=C/C1=CC2=C(C=C1)OCO2 1 cf_2915 TCMID_I_17460 itcm_i_22542 22543 Sarmentosine 10935441 CHEMBL2205105 C1CCN(C1)C(=O)/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(C1)C(=O)/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 1 cf_2918 itcm_i_22543 22544 Sesquisabinene 90658542 15075399 C[C@@H](CCC=C(C)C)[C@]12CCC(=C)[C@H]1C2 C[C@@H](CCC=C(C)C)[C@]12CCC(=C)[C@H]1C2 0 cf_2919 itcm_i_22544 22545 Cenocladamide 15463391 10656407 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCC(=O)C=C2 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCC(=O)C=C2 1 cf_2922 TCMID_I_3386 itcm_i_22545 22546 4'-Desmethylpiplartine 261914-52-7 15463390 10656407 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCC=CC2=O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)N2CCC=CC2=O 1 cf_2923 TCMID_I_5258 itcm_i_22546 22547 N-Isobutyl-(2E,4E,14Z)-Eicosatriemide 151391-70-7 10338645 CHEMBL256216 11413487 CCCCC/C=C\CCCCCCCC/C=C/C=C/C(=O)NCC(C)C CCCCC/C=C\CCCCCCCC/C=C/C=C/C(=O)NCC(C)C 0 cf_2925 TCMID_I_11270 itcm_i_22547 22548 Methyl Piperate 6190-46-1 9921021 CHEMBL42965 COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 1 cf_2927 TCMID_I_14670 itcm_i_22548 22549 Piperchabamide A 807618-20-8 44453778 CHEMBL270831 20227469 C1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2 C1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2 1 cf_2928 TCMID_I_17426 itcm_i_22549 22550 Piperchabamide B 44453655 CHEMBL255970 C1CCN(CC1)C(=O)/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 1 cf_2929 TCMID_I_17427 itcm_i_22550 22551 Piperchabamide C 44454018 CHEMBL270620 C1CCN(CC1)C(=O)/C=C/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 1 cf_2930 TCMID_I_17428 itcm_i_22551 22552 Piperchabamide D 16041827 CHEMBL258114 28349654 CC(C)CNC(=O)/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2 1 cf_2931 TCMID_I_17429 itcm_i_22552 22553 Piperolactam A 112501-42-5 3081016 CHEMBL387864 15620234 COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O 3 SMIT17251 cf_2933 TCMID_I_17449 itcm_i_22553 22554 Pipataline 18634-87-2 9922008 16872768 CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 1 cf_2935 TCMID_I_17410 itcm_i_22554 22555 (7S,8R)-4-Hydroxy-8',9'-Dinor-4',7-Epoxy-8,3'-Neolign-7'-Aldehyde 101040753 C[C@H]1[C@H](OC2=C1C=C(C=C2)C=O)C3=CC=C(C=C3)O C[C@H]1[C@H](OC2=C1C=C(C=C2)C=O)C3=CC=C(C=C3)O 2 cf_2936 TCMID_I_10055 | TCMID_I_41995 | TCMID_I_42857 itcm_i_22555 22556 (7S,8R)-4-Hydroxy-4',7-Epoxy-8,3'-Neolign-(7E)-Ene 11288585 C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H]2C)C3=CC=C(C=C3)O C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H]2C)C3=CC=C(C=C3)O 2 cf_2937 TCMID_I_10087 itcm_i_22556 22557 (7R,8R)-3,4-Methylenedioxy-4',7-Epoxy-8,3'-Neolign-7'E-Ene 101040751 C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 2 cf_2938 TCMID_I_14360 itcm_i_22557 22558 Methyl-(7R,8R)-4-Hydroxy-8',9'-Dinor-4',7-Epoxy-8,3'-Neolign-7'-Ate 101040752 C[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)OC)C3=CC=C(C=C3)O C[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)OC)C3=CC=C(C=C3)O 2 cf_2939 itcm_i_22558 22559 Rel-(7R,8R,7'R,8'R)-3,4,3',4'-Dimethylenedioxy-5,5'-Dimethoxy-7,7'-Epoxylign 641713 CHEMBL1821994 C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C 2 cf_2940 TCMID_I_6347 itcm_i_22559 22560 Rel-(7R,8R,7'R,8'R)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylign 11080226 CHEMBL1821993 12943793 C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C 2 cf_2942 TCMID_I_14377 itcm_i_22560 22561 Xanthoxylol 5315338 22687406 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O 2 cf_2945 itcm_i_22561 22562 Zp-Amide A 101357058 CC(=O)/C=C/C=C/[C@@H](CC/C=C/C(=O)NCC(C)(C)O)O CC(=O)/C=C/C=C/[C@@H](CC/C=C/C(=O)NCC(C)(C)O)O 0 cf_2946 itcm_i_22562 22563 Zp-Amide B 101357061 C[C@@H](/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O)O C[C@@H](/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O)O 0 cf_2947 itcm_i_22563 22564 Zp-Amide C 71717033 CHEMBL2335713 C[C@@H]([C@@H](/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O)O)O C[C@@H]([C@@H](/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O)O)O 0 cf_2948 TCMID_I_23009 itcm_i_22564 22565 Zp-Amide D 71717660 CHEMBL2335714 C[C@H]([C@@H](/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O)O)O C[C@H]([C@@H](/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O)O)O 0 cf_2949 TCMID_I_23010 itcm_i_22565 22566 Zp-Amide E 101357064 C[C@@H](/C=C/C=C/[C@@H](CC/C=C/C(=O)NCC(C)(C)O)O)O C[C@@H](/C=C/C=C/[C@@H](CC/C=C/C(=O)NCC(C)(C)O)O)O 0 cf_2950 itcm_i_22566 22567 Kaempferol 3-O-β-D-Glucosyl(1->2)-(6''-O-Acetyl)-β-D-Galactoside 7-O-β-D-Glucoside 101158756 CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 cf_2959 TCMID_I_12060 itcm_i_22567 22568 Kaempferol 3-O-β-D-Glucosyl(1->2)-β-D-Galactoside 7-O-β-D-Glucoside 12960461 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 cf_2960 itcm_i_22568 22569 Quercetin-3-O-β-D-Glucosyl(1->2)-β-D-Galactoside 7-O-β-D-Glucoside 12960455 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 cf_2963 itcm_i_22569 22570 Schisandrol A 3001664 CHEMBL253688 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC 2 cf_2964 itcm_i_22570 22571 Trigofoenoside D1 54522-53-1 44566783 CHEMBL506321 17252340 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC 0 cf_2976 itcm_i_22571 22572 Trigonelloside C 55056-80-9 441891 22642742 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O 0 cf_2986 TCMID_I_17959 itcm_i_22572 22573 Trigoneoside Iia 187141-37-3 91864539 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 cf_2990 TCMID_I_21651 itcm_i_22573 22574 Trigoneoside Iiia 21626691 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 cf_2992 itcm_i_22574 22575 Trigoneoside Viii 6326201 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 cf_2996 itcm_i_22575 22576 Vitexin-7-Glucoside 101406316 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 cf_3004 itcm_i_22576 22577 (2S)-Homoeriodictyol 7,4'-Di-O-β-D-Glucopyranoside 11643048 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 cf_3009 TCMID_I_9604 itcm_i_22577 22578 5β-Hydro-8,11,13-Abietatrien-6α-Ol 5318117 CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@H]3[C@H](C2)O)(C)C)C CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@H]3[C@H](C2)O)(C)C)C 1 cf_3010 itcm_i_22578 22579 Rhamzin-3-O-β-D-Glucoside 20486-38-8 5491385 CHEMBL563399 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 3 cf_3012 itcm_i_22579 22580 Viscumneoside I 122198191 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O 2 cf_3013 itcm_i_22580 22581 Viscumneoside Iii 118985-27-6 71717590 CHEMBL2332107 3254039 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O 2 cf_3015 itcm_i_22581 22582 Viscumneoside V 119016-92-1 71718795 CHEMBL2332108 3254039 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O 2 cf_3017 itcm_i_22582 22583 Viscumneoside Vii 6324778 C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O 3 cf_3019 itcm_i_22583 22584 7-Hydroxy-4-Methoxy-5-Methylcoumarin 41680-12-0 5318268 CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O 2 SMIT15877 cf_3031 TCMID_I_10418 itcm_i_22584 22585 Bungeanool 14135319 CHEMBL469922 US8828469 CC/C=C\C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O CC/C=C\C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O 0 cf_3037 TCMID_I_10235 itcm_i_22585 22586 8-Methyl-5-Isopropyl-6,8-Nodiene-2-One 2278-53-7 16058296 24687178 CC(C)[C@@H](CCC(=O)C)/C=C/C(=C)C CC(C)[C@@H](CCC(=O)C)/C=C/C(=C)C 0 cf_3039 TCMID_I_31647 itcm_i_22586 22587 Nitidine 6872-57-7 | 6872-57-7 4501 CHEMBL176008 11135299 C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC 4 SMIT00225 cf_3040 TCMID_I_15622 itcm_i_22587 22588 Zanthobungeanine 64190-94-9 5315422 21809541 CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)C CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)C 2 SMIT18273 cf_3042 TCMID_I_22950 itcm_i_22588 22589 Hydroxyevodiamine 526-43-2 99652 CHEMBL508030 5624509 CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34 CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34 3 cf_3044 itcm_i_22589 22590 Ailanthoidiol 101884610 C[C@@H](CCOC1=CC=C(C=C1)/C=C/CO)CO C[C@@H](CCOC1=CC=C(C=C1)/C=C/CO)CO 1 cf_3047 itcm_i_22590 22591 Ailanthoidol 156398-61-7 5316929 12662079 COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO COC1=CC(=CC2=C1OC(=C2)C3=CC(=C(C=C3)O)OC)/C=C/CO 3 cf_3048 TCMID_I_776 itcm_i_22591 22592 Armatamide 6459-34-3 5320157 24534301 COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC3=C(C=C2)OCO3 COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC3=C(C=C2)OCO3 2 cf_3049 TCMID_I_1737 itcm_i_22592 22593 Avicenmine 11799812 C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](C2(C)C)C3=C(C=CC(=C3)CCN(C)C)OC)C4=C(C=CC(=C4)CCN(C)C)OC)O C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](C2(C)C)C3=C(C=CC(=C3)CCN(C)C)OC)C4=C(C=CC(=C4)CCN(C)C)OC)O 2 cf_3050 TCMID_I_2034 itcm_i_22593 22594 Culantraramine N-Oxide 100989810 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=CC(=C2)CC[N+](C)(C)[O-])OC)C(=C)C)C3=C(C=CC(=C3)CCN(C)C)OC CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=CC(=C2)CC[N+](C)(C)[O-])OC)C(=C)C)C3=C(C=CC(=C3)CCN(C)C)OC 2 cf_3051 TCMID_I_4347 itcm_i_22594 22595 Culantraraminol N-Oxide 100989806 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=CC(=C2)CC[N+](C)(C)[O-])OC)C(C)(C)O)C3=C(C=CC(=C3)CCN(C)C)OC CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=CC(=C2)CC[N+](C)(C)[O-])OC)C(C)(C)O)C3=C(C=CC(=C3)CCN(C)C)OC 2 cf_3052 TCMID_I_4348 itcm_i_22595 22596 Dehydro-γ-Sanshool 200938-42-7 5316465 US8828469 C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(=C)C C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(=C)C 0 cf_3053 TCMID_I_4966 itcm_i_22596 22597 Dihydrobungeanool 5316694 CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O 0 cf_3054 itcm_i_22597 22598 7,9-Dimethoxy-2,3-Methylendioxybenzophenthridine 5316867 COC1=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C2C(=C1)OC)OCO5 COC1=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C2C(=C1)OC)OCO5 4 cf_3057 TCMID_I_6260 itcm_i_22598 22599 (2E,4E,8E,10E,12E)-N-Isobutyl-2,4,8,10,12-Tetradecapentaemide 78886-65-4 5318518 CHEMBL3086844 11413487 C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C 0 cf_3060 TCMID_I_11283 itcm_i_22599 22600 Isofagaridine 51059-64-4 5318563 CHEMBL1187176 11135299 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)O)C=CC4=CC5=C(C=C42)OCO5 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)O)C=CC4=CC5=C(C=C42)OCO5 4 cf_3061 MOL005095 itcm_i_22600 22601 Lemairamide 5318965 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)/C=C\C2=CC=CC=C2 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)/C=C\C2=CC=CC=C2 2 cf_3062 itcm_i_22601 22602 Lemairamin 2288415 CHEMBL1488102 COC1=C(C=C(C=C1)CCNC(=O)/C=C\C2=CC=CC=C2)OC COC1=C(C=C(C=C1)CCNC(=O)/C=C\C2=CC=CC=C2)OC 2 cf_3063 itcm_i_22602 22603 Meso-2,3-Bis(3,4,5-Trimethoxybenzyl)-1,4-Butanediol 13916746 COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC(=C(C(=C2)OC)OC)OC)CO COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC(=C(C(=C2)OC)OC)OC)CO 2 cf_3064 itcm_i_22603 22604 1-Methoxyrutaecarpine 5319487 CHEMBL314132 COC1=CC=CC2=C1N=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 COC1=CC=CC2=C1N=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 4 cf_3065 TCMID_I_14079 itcm_i_22604 22605 (+)-Pinoresinol-Di-3,3-Dimethylallyl Ether 640546 CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OCC=C(C)C)OC)OC)C CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OCC=C(C)C)OC)OC)C 2 cf_3070 itcm_i_22605 22606 (+)-Pinoresinol-3,3-Dimethylallyl Ether 10574436 CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC)C CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC)C 2 cf_3071 TCMID_I_17399 itcm_i_22606 22607 Schinilenol 5321165 26753624 C/C(=C\COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C/C=C/C(C)(C)O C/C(=C\COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C/C=C/C(C)(C)O 2 cf_3073 TCMID_I_19454 itcm_i_22607 22608 Tamarixetin 3-O-β-D-Glucopyranoside 7-O-β-D-Glucopyranoside 102574483 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 cf_3075 itcm_i_22608 22609 Zanthobisquinolone 57147-67-8 54688597 CN1C2=CC=CC=C2C(=C(C1=O)CC3=C(C4=CC=CC=C4N(C3=O)C)O)O CN1C2=CC=CC=C2C(=C(C1=O)CC3=C(C4=CC=CC=C4N(C3=O)C)O)O 4 cf_3076 TCMID_I_22949 itcm_i_22609 22610 Zanthonitrile 5315425 10395498 CC(=CCOC1=CC=C(C=C1)CC#N)C CC(=CCOC1=CC=C(C=C1)CC#N)C 1 cf_3077 TCMID_I_22952 itcm_i_22610 22611 Zascanol Epoxide 5315429 C[C@]1([C@@H](O1)CC2=C(C3=C(C(=CC=C3)OC)N(C2=O)C)OC)CO C[C@]1([C@@H](O1)CC2=C(C3=C(C(=CC=C3)OC)N(C2=O)C)OC)CO 2 cf_3079 TCMID_I_22956 itcm_i_22611 22612 Isoarnottiamide 60394-91-4 14189418 16819226 CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC 3 cf_3081 TCMID_I_11234 itcm_i_22612 22613 (Z)-1,1'-Biindenyliden 5315423 C1=CC=C\2C(=C1)C=C/C2=C/3\C=CC4=CC=CC=C43 C1=CC=C\2C(=C1)C=C/C2=C/3\C=CC4=CC=CC=C43 2 cf_3082 TCMID_I_2370 itcm_i_22613 22614 Sophojaponicin 30142-39-3 6326060 C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 2 cf_3094 TCMID_I_20063 itcm_i_22614 22615 Sophorose 26887-94-5 441432 18264681 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 0 cf_3099 itcm_i_22615 22616 Herculin 5318023 29572894 CCC/C=C/CCCC/C=C/C(=O)NCC(C)C CCC/C=C/CCCC/C=C/C(=O)NCC(C)C 0 SMIT15734 cf_3105 TCMID_I_9427 itcm_i_22616 22617 Obacunone 751-03-1 119041 CHEMBL404140 28657665 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C 1 cf_3108 TCMID_I_15875 itcm_i_22617 22618 Palmatine 3486-67-7 19009 CHEMBL206106 22651959 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC 3 cf_3109 TCMID_I_37361 | TCMID_I_16544 itcm_i_22618 22619 Phellatin 32507-68-9 5320516 CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_3111 itcm_i_22619 22620 Phellodendrine 6873-13-8 3081405 24709313 C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC 2 cf_3113 TCMID_I_17051 itcm_i_22620 22621 2,3-Diaminobutyric Acid 80999-51-5 11768553 14649902 C[C@@H]([C@@H](C(=O)O)N)N C[C@@H]([C@@H](C(=O)O)N)N 0 cf_3116 itcm_i_22621 22622 L-α,γ-Diaminobutyric Acid 26908-94-1 638153 CHEMBL102493 17105301 C(CN)[C@H](C(=O)O)N C(CN)[C@H](C(=O)O)N 0 cf_3117 itcm_i_22622 22623 3-Ethoxymethyl-5,6,7,8-Tetrahydro-8-Indolizinone 215662-61-6 3013842 15621614 CCOCC1=CC=C2N1CCCC2=O CCOCC1=CC=C2N1CCCC2=O 1 cf_3118 TCMID_I_7412 itcm_i_22623 22624 Kinganone 744198-33-2 11775688 CCCCOCC1=CC=C2N1CCCC2=O CCCCOCC1=CC=C2N1CCCC2=O 1 cf_3120 TCMID_I_12224 itcm_i_22624 22625 3-Carboxy-4-Hydroxy-Phenoxy Glucoside 10914066 CHEMBL3092660 US2011014141 C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O 1 SMIT00954 cf_3121 TCMID_I_3174 MOL002237 itcm_i_22625 22626 Columbamine 3621-36-1 | 3621-36-1 72310 CHEMBL400345 22314415 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC 3 SMIT00106 cf_3122 TCMID_I_3934 itcm_i_22626 22627 3,4-Dihydroxyphenylethyl Alcohol Glucoside 5316821 CHEMBL1689261 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 cf_3123 TCMID_I_40957 | TCMID_I_40958 MOL005198 itcm_i_22627 22628 Epiberberine 6873/9/2 | 6873/9/2 160876 CHEMBL1197637 28167234 COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC 3 SMIT00171 cf_3124 TCMID_I_6834 itcm_i_22628 22629 Astragaloside Iv 124761776 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O 0 cf_3131 itcm_i_22629 22630 Astragaloside Vii 14241100 22242456 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 0 cf_3134 TCMID_I_1942 itcm_i_22630 22631 Astragaloside Viii 21634074 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O 0 cf_3135 itcm_i_22631 22632 Cycloastragenol 13943290 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O 0 cf_3138 itcm_i_22632 22633 Glucuronic Acid 23018-83-9 441478 CHEMBL1159524 22069744 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O 0 cf_3140 TCMID_I_8760 MOL004807 itcm_i_22633 22634 Baicalein 491-67-8 5281605 CHEMBL8260 25349334 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O 3 cf_3147 TCMID_I_43357 | TCMID_I_2102 itcm_i_22634 22635 5,8-Dihydroxy-6,7-Dimethoxyflavone 73202-52-5 153441 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC 3 cf_3151 TCMID_I_5829 MOL002936 itcm_i_22635 22636 5,7-Dihydroxy-6,8,2',3'-Tetramethoxyflavone 5316833 COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O 3 cf_3152 TCMID_I_6149 itcm_i_22636 22637 Eriodictyol 552-58-9 440735 CHEMBL8996 22220589 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 cf_3154 TCMID_I_7277 itcm_i_22637 22638 2-(3-Hydroxy-4-Methoxyphenyl)-Ethyl-1-O-α-L-Rhamnosyl-(1->3)-β-D-(4-Feruloyl)-Glucoside 5318275 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O 2 cf_3156 itcm_i_22638 22639 Isoscutellarein 41440-05-5 5281665 CHEMBL1093284 17315314 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O 3 SMIT16082 cf_3157 TCMID_I_11700 itcm_i_22639 22640 8-Methoxy-5-O-Glucoside Flavone 5319440 COC1=C2C(=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4 COC1=C2C(=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4 3 cf_3159 TCMID_I_13935 itcm_i_22640 22641 5,7,2',6'-Tetrahydroxyflavone 82475-00-1 | 82475-00-1 5321865 11936218 C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT01037 cf_3169 TCMID_I_21098 MOL002925 itcm_i_22641 22642 5,2',6'-Trihydroxy-7,8-Dimethoxyflavone 92519-93-2 5322059 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C=CC=C3O)O)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C=CC=C3O)O)OC 3 cf_3171 TCMID_I_21692 MOL002917 itcm_i_22642 22643 5,7,2'-Trihydroxy-8,6'-Dimethoxyflavone 5322060 COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O 3 cf_3172 TCMID_I_21694 itcm_i_22643 22644 5,8,2'-Trihydroxy-6,7-Dimethoxyflavone 77056-21-4 156993 21526364 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)O)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)O)OC 3 SMIT18010 cf_3173 TCMID_I_21696 itcm_i_22644 22645 5,7,2'-Trihydroxyflavone 73046-40-9 5322064 CHEMBL242385 16595941 C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT18011 cf_3174 TCMID_I_21716 | TCMID_I_40969 itcm_i_22645 22646 5,7,4'-Trihydroxy-6-Methoxyflavanone 46893290 COC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O 2 cf_3177 TCMID_I_43013 itcm_i_22646 22647 7,2'6'-Trihydroxy-5-Methoxyflavanone 129829821 COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)O COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)O 2 cf_3178 itcm_i_22647 22648 5,7,2'-Trihydroxy-6-Methoxyflavone 86926-51-4 5322076 CHEMBL495721 COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O 3 SMIT18019 cf_3179 TCMID_I_21759 itcm_i_22648 22649 5,8,2'-Trihydroxy-7-Methoxyflavone 77056-20-3 | 77056-20-3 156992 21526364 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)O COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)O 3 SMIT00985 cf_3180 TCMID_I_21761 MOL002908 itcm_i_22649 22650 5,2',5'-Trihydroxy-6,7,8-Trimethoxyflavone 21721900 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=CC(=C3)O)O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=CC(=C3)O)O)OC)OC 3 cf_3181 TCMID_I_21839 itcm_i_22650 22651 Viscidulin Iii-6'-O-β-D-Glucopyranoside 102445446 COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_3182 itcm_i_22651 22652 Wogonin 5-β-D-Glucoside 80366-14-9 5488686 COC1=C2C(=C(C=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4 COC1=C2C(=C(C=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4 3 cf_3183 itcm_i_22652 22653 3-O-[Bis-α-L-Rhamnopyranosyl-(1->2 And 1->4)-β-D-Glucopyranosyl]-25R-Furost-5-Ene-3β,22α,26-Triol 71581120 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O 0 cf_3185 itcm_i_22653 22654 Polyphyllin C 76296-71-4 44429637 CHEMBL395646 17145656 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1 0 cf_3189 TCMID_I_17640 itcm_i_22654 22655 Quercetin-3-Robinobioside 52525-35-6 10371536 CHEMBL3735346 17994693 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 cf_3190 TCMID_I_2394 itcm_i_22655 22656 Canbichromene 76971722 CCCCCC1=CC(=C2C=C[C@@](OC2=C1)(C)CCC=C(C)C)O CCCCCC1=CC(=C2C=C[C@@](OC2=C1)(C)CCC=C(C)C)O 1 cf_3191 itcm_i_22656 22657 Canbidiol 74219-29-7 36688143 CHEMBL3810140 15588739 CCCCCC1=CC(=C(C(=C1)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C)O CCCCCC1=CC(=C(C(=C1)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C)O 1 cf_3192 MOL005027 itcm_i_22657 22658 Muscarine Ii 300-54-9 9308 CHEMBL12587 27714029 C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O 0 cf_3194 TCMID_I_23189 itcm_i_22658 22659 Abrisapogenol E 14335966 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O 0 cf_3203 itcm_i_22659 22660 Abrisapogenol F 14335985 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)C)O 0 cf_3204 itcm_i_22660 22661 Amaranthin 6325284 11308355 C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 cf_3209 TCMID_I_1013 itcm_i_22661 22662 Griffonianone A 637100 C/C(=C\COC1=CC2=C(C=C1)C(=O)[C@]3([C@H](O2)COC4=CC(=C(C=C43)OC)OC)O)/C/C=C/C(C)(C)O C/C(=C\COC1=CC2=C(C=C1)C(=O)[C@]3([C@H](O2)COC4=CC(=C(C=C43)OC)OC)O)/C/C=C/C(C)(C)O 2 cf_3212 itcm_i_22662 22663 Griffonianone B 12972368 CC1(C=CC2=C3C(=C(C(=C2O1)O)OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C CC1(C=CC2=C3C(=C(C(=C2O1)O)OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C 3 cf_3213 TCMID_I_9007 itcm_i_22663 22664 Griffonianone C 12972369 16428019 CC(=CCC1(C2=C(C=C(C1=O)OC)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)CC=C(C)C)C CC(=CCC1(C2=C(C=C(C1=O)OC)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)CC=C(C)C)C 2 cf_3214 TCMID_I_9008 itcm_i_22664 22665 Laurentinol 15895793 CHEMBL3958936 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O 3 cf_3215 TCMID_I_12562 itcm_i_22665 22666 Pervilline 46939889 CC(=C)[C@H]1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5O)OC CC(=C)[C@H]1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5O)OC 2 cf_3217 itcm_i_22666 22667 3'-Hydroxy-4'-O-Methylalpinumisoflavone 44257309 CHEMBL549827 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)O)C 3 cf_3220 TCMID_I_10465 itcm_i_22667 22668 5-O-Methylalpinumisoflavone 10736576 10820816 CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C 3 cf_3221 TCMID_I_14124 itcm_i_22668 22669 Thonningine C 54704888 CC(=C)C1=C(C2=C(C3=C(C=C2O1)OC(=O)C(=C3O)C4=CC(=C(C=C4)OC)OC)OC)OC CC(=C)C1=C(C2=C(C3=C(C=C2O1)OC(=O)C(=C3O)C4=CC(=C(C=C4)OC)OC)OC)OC 4 cf_3223 TCMID_I_21320 itcm_i_22669 22670 Barbigerone 75425-27-3 156793 CHEMBL3311038 29368443 CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C 3 cf_3224 TCMID_I_2148 itcm_i_22670 22671 6α,12α-Dehydromillettone 43016-04-2 7040274 13679101 CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C 3 cf_3225 TCMID_I_4948 itcm_i_22671 22672 12-Dihydrousararotenoid A 73897316 CHEMBL3758902 C1[C@@H]2[C@]([C@@H](C3=C(O2)C4=C(C=C3)OCO4)O)(C5=CC6=C(C=C5O1)OCO6)O C1[C@@H]2[C@]([C@@H](C3=C(O2)C4=C(C=C3)OCO4)O)(C5=CC6=C(C=C5O1)OCO6)O 2 cf_3226 TCMID_I_5732 itcm_i_22672 22673 12A-Epimillettosin 7330544 CHEMBL3759427 13679101 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@]4(C3=O)O)OCO6)C CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@]4(C3=O)O)OCO6)C 2 cf_3227 TCMID_I_6970 itcm_i_22673 22674 4'-O-Geranylisoliquiritigenin 10318361 CHEMBL567921 13679101 CC(=CCC/C(=C/COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C CC(=CCC/C(=C/COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C 2 cf_3228 TCMID_I_8321 itcm_i_22674 22675 Usararotenoid A 73897315 CHEMBL3758221 13679101 C1[C@@H]2[C@@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C6=C(C=C5)OCO6)O C1[C@@H]2[C@@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C6=C(C=C5)OCO6)O 2 cf_3229 TCMID_I_22262 itcm_i_22675 22676 Usararotenoid C 641748 CHEMBL3758287 13679101 CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC5=C(C=C4[C@]3(C2=O)O)OCO5)OC)C CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC5=C(C=C4[C@]3(C2=O)O)OCO5)OC)C 2 cf_3230 TCMID_I_22263 itcm_i_22676 22677 Rotenone 83-79-4 6758 CHEMBL429023 28728140 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC 2 cf_3231 TCMID_I_18924 itcm_i_22677 22678 Asiaticoside B 125265-68-1 91618002 17067171 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 cf_3233 TCMID_I_1855 itcm_i_22678 22679 Centellasaponin B 101140416 11605675 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O 0 cf_3235 itcm_i_22679 22680 Centellasaponin D 101103171 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 cf_3237 itcm_i_22680 22681 Madecassoside 34540-22-2 24825675 26415412 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O 0 cf_3240 itcm_i_22681 22682 Hosenkol A 21729350 7923465 C[C@H](CO)[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 C[C@H](CO)[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 0 cf_3243 itcm_i_22682 22683 Pariric Acid 18427-44-6 5460995 CHEMBL3785424 CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)O CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)O 0 cf_3245 itcm_i_22683 22684 Ruscogenin 472-11-7 441893 CHEMBL1169820 16957914 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 0 cf_3248 TCMID_I_27253 | TCMID_I_19055 itcm_i_22684 22685 Bisacumol 120710-98-7 11241433 US2008312333 CC1=CC=C(C=C1)[C@@H](C)C[C@H](C=C(C)C)O CC1=CC=C(C=C1)[C@@H](C)C[C@H](C=C(C)C)O 1 cf_3249 itcm_i_22685 22686 Bisdemethoxycurcumin 33171-05-0 5315472 CHEMBL105350 19462241 C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O 2 cf_3251 TCMID_I_2462 | TCMID_I_37836 | TCMID_I_2439 itcm_i_22686 22687 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One 10904292 CHEMBL482607 COC1=C(C=CC(=C1)/C=C/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 SMIT00883 cf_3252 TCMID_I_2466 itcm_i_22687 22688 1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadien-3-One 6474893 CHEMBL128729 22194218 COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 cf_3253 TCMID_I_2467 itcm_i_22688 22689 1,7-Bis(4-Hydroxyphenyl)-1,4,6-Heptatrien-3-One 10447050 CHEMBL469419 C1=CC(=CC=C1/C=C/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1/C=C/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O 2 cf_3254 itcm_i_22689 22690 1,7-Bis(4-Hydroxyphenyl)-1-Heptene-3,5-Dione 9796708 CHEMBL489150 21360003 C1=CC(=CC=C1CCC(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCC(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O 2 cf_3255 TCMID_I_2470 itcm_i_22690 22691 Curcumin 5281767 CHEMBL116438 20453863 COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O 2 cf_3258 MOL000090 itcm_i_22691 22692 Curcumol 4871-97-0 14240392 22997832 C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C 0 cf_3259 TCMID_I_4398 itcm_i_22692 22693 Demethoxycurcumin 22608-11-3 | 24939-17-1 5469424 24510399 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O 2 SMIT00432 | SMIT00969 cf_3262 TCMID_I_5044 | TCMID_I_26310 itcm_i_22693 22694 4-Methoxy-5-Hydroxybisabola-2,10-Diene-9-One 14633008 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)OC)O C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)OC)O 0 cf_3264 itcm_i_22694 22695 Procurcumadiol 14633012 CHEMBL2386512 CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O 0 cf_3266 MOL000960 itcm_i_22695 22696 Turmerone 56485-42-8 14367555 CHEMBL2272665 23570395 CC1=CCC(=CC1)[C@@H](C)CC(=O)C=C(C)C CC1=CCC(=CC1)[C@@H](C)CC(=O)C=C(C)C 0 SMIT00427 cf_3267 TCMID_I_22107 itcm_i_22696 22697 Zedoarondiol 14633000 CHEMBL2386504 CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](CC1=O)(C)O)C CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](CC1=O)(C)O)C 0 cf_3269 itcm_i_22697 22698 Dalbergenone 2543-95-5 10400054 CHEMBL255297 25766504 COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=CC=C2 COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=CC=C2 1 SMIT14888 cf_3273 TCMID_I_4606 | TCMID_I_36763 itcm_i_22698 22699 Dalbergichromene 32066-31-2 5316291 CHEMBL3289674 22470239 COC1=C(C=C2C(=CCOC2=C1)C3=CC=CC=C3)O COC1=C(C=C2C(=CCOC2=C1)C3=CC=CC=C3)O 2 cf_3274 TCMID_I_4607 itcm_i_22699 22700 2',7-Dihydroxy-4',5'-Dimethoxyisoflavone 5316763 CHEMBL430186 11711058 COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC 3 SMIT15105 cf_3276 TCMID_I_5833 itcm_i_22700 22701 3'-Hydroxymelanettin 200391-95-3 | 200391-95-3 5318262 CHEMBL2397756 20457458 COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O 3 SMIT01222 cf_3277 TCMID_I_10374 MOL002958 itcm_i_22701 22702 Isoduartin 101631768 24620688 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC COC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC 2 cf_3280 itcm_i_22702 22703 Melanettin 58115-08-5 442808 CHEMBL2397755 20457458 COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O 3 cf_3283 TCMID_I_13651 | TCMID_I_36762 itcm_i_22703 22704 Melilotocarpan C 23259932 COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)OC)OC)O COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)OC)OC)O 2 cf_3285 MOL002990 itcm_i_22704 22705 Melilotocarpan D 23259933 COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC)O COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4O)OC)O 2 cf_3286 MOL002991 itcm_i_22705 22706 Methyl 2-Hydroxy-3,4-Dimethoxy Benzoate 6395-23-9 | 6395-23-9 5319678 US8497380 COC1=C(C(=C(C=C1)C(=O)OC)O)OC COC1=C(C(=C(C=C1)C(=O)OC)O)OC 1 SMIT00872 cf_3292 TCMID_I_14494 MOL002992 itcm_i_22706 22707 Nordalbergin 482-82-6 5320203 CHEMBL1255818 22470239 C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O 3 SMIT01539 cf_3296 TCMID_I_15724 itcm_i_22707 22708 Odoricarpan 101631769 COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4OC)OC)O COC1=C(C2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4OC)OC)O 2 cf_3298 TCMID_I_36775 itcm_i_22708 22709 Sativanone 5321142 CHEMBL2397752 COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)OC COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)OC 2 cf_3300 TCMID_I_36760 MOL002999 itcm_i_22709 22710 Allyl Isothiocyate 1957/6/7 | 58391-87-0 5971 CHEMBL233248 27038267 C=CCN=C=S C=CCN=C=S 0 SMIT00194 | SMIT14246 cf_3305 TCMID_I_949 | TCMID_I_23209 itcm_i_22710 22711 3-Butenyl Isothiocyate 3386-97-8 76922 CHEMBL3593942 22384116 C=CCCN=C=S C=CCCN=C=S 0 cf_3307 TCMID_I_2782 MOL001741 itcm_i_22711 22712 Sec-Butyl Isothiocyate 737359 CC[C@H](C)N=C=S CC[C@H](C)N=C=S 0 cf_3309 itcm_i_22712 22713 Glucosturtiin 499-30-9 5464032 CHEMBL3140279 12104049 C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_3310 TCMID_I_8598 itcm_i_22713 22714 Isopropyl Isothiocyate 2253-73-8 75263 CHEMBL2208211 20730965 CC(C)N=C=S CC(C)N=C=S 0 SMIT16068 cf_3312 TCMID_I_11622 itcm_i_22714 22715 Methyl Isothiocyate 556-61-6 11167 CHEMBL396000 22588317 CN=C=S CN=C=S 0 SMIT16654 cf_3313 TCMID_I_14531 itcm_i_22715 22716 4-Pentenyl Isothiocyate 18060-79-2 87436 CHEMBL3593943 21535549 C=CCCCN=C=S C=CCCCN=C=S 0 SMIT17139 cf_3315 TCMID_I_16875 itcm_i_22716 22717 Phenyl Isothiocyate 103-72-0 | 103-72-0 7673 CHEMBL309036 22532020 C1=CC=C(C=C1)N=C=S C1=CC=C(C=C1)N=C=S 1 SMIT01202 cf_3317 TCMID_I_17111 itcm_i_22717 22718 Progoitrin 19237-18-4 9548893 27322230 C=C[C@@H](C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=C[C@@H](C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 cf_3318 itcm_i_22718 22719 Sipine Bisulfate 18696-26-9 | 18696-26-9 5280385 25850264 C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC 1 SMIT00307 cf_3320 TCMID_I_19901 itcm_i_22719 22720 Asperilin 7044-35-1 257274 CHEMBL272445 29430966 C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O3 C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O3 0 SMIT14395 cf_3322 TCMID_I_1888 itcm_i_22720 22721 Britanin 5315501 24387187 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 0 cf_3323 MOL004094 itcm_i_22721 22722 Dihydroisoalantolactone 11876171 C[C@@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C C[C@@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C 0 cf_3324 itcm_i_22722 22723 11α,13-Dihydroxanthalongin 14282663 CHEMBL1912057 C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)[C@@H](C(=O)O2)C C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)[C@@H](C(=O)O2)C 0 cf_3325 itcm_i_22723 22724 1β-Hydroxy-8β-Acetoxycostic Acid Methyl Ester 101960622 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC(=C)[C@@H]2C[C@@H]1C(=C)C(=O)OC)O)C CC(=O)O[C@@H]1C[C@]2([C@@H](CCC(=C)[C@@H]2C[C@@H]1C(=C)C(=O)OC)O)C 0 cf_3327 itcm_i_22724 22725 1β-Hydroxy-4α,11α-Eudesma-5-En-12,8β-Olide 101936593 C[C@H]1CC[C@H]([C@]2(C1=C[C@@H]3[C@@H](C(=O)O[C@@H]3C2)C)C)O C[C@H]1CC[C@H]([C@]2(C1=C[C@@H]3[C@@H](C(=O)O[C@@H]3C2)C)C)O 0 cf_3330 itcm_i_22725 22726 Inulicin 33627-41-7 442263 21141515 C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O C[C@H]1[C@H]([C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O 0 SMIT00553 cf_3334 TCMID_I_11108 MOL004090 itcm_i_22726 22727 Inuviscolide 63109-30-8 176489 CHEMBL521960 26080506 C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O 0 SMIT15957 cf_3335 TCMID_I_11117 itcm_i_22727 22728 Ivangustin 13895670 CHEMBL3622085 CC1=C2C[C@H]3[C@@H](C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C CC1=C2C[C@H]3[C@@H](C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C 0 cf_3337 MOL004086 itcm_i_22728 22729 Tomentosin? 55555-39-0 44453629 CHEMBL257513 22469597 C[C@H]1C[C@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2 C[C@H]1C[C@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2 0 cf_3340 TCMID_I_33068 itcm_i_22729 22730 Columbin 546-97-4 442015 28718638 C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5 C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5 1 cf_3343 itcm_i_22730 22731 L-Pinocamphone 547-60-4 6427105 19256492 C[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O C[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O 0 cf_3345 TCMID_I_17386 MOL003618 itcm_i_22731 22732 Cyclo-(Ala-Ala) 676438 C[C@@H]1C(=O)N[C@H](C(=O)N1)C C[C@@H]1C(=O)N[C@H](C(=O)N1)C 0 cf_3346 itcm_i_22732 22733 Cyclo-(Ala-Val) 23278158 C[C@H]1C(=O)N[C@@H](C(=O)N1)C(C)C C[C@H]1C(=O)N[C@@H](C(=O)N1)C(C)C 0 cf_3348 itcm_i_22733 22734 3-O-β-D-Galactopyranosyl-(1->2)-β-D-Glucuronopyranosyl-Gypsogenin 10581231 17655146 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O 0 cf_3349 itcm_i_22734 22735 (Z)-Aldosecologanin 10908841 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(\C=O)/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(\C=O)/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 cf_3359 itcm_i_22735 22736 Citronellol 1117-61-9 | 106-22-9 101977 CHEMBL1907993 22945026 C[C@H](CCC=C(C)C)CCO C[C@H](CCC=C(C)C)CCO 0 SMIT01341 cf_3365 TCMID_I_29989 MOL000267 itcm_i_22736 22737 1-Hexene 592-41-6 11597 CHEMBL1548726 22580569 CCCCC=C CCCCC=C 0 SMIT15754 cf_3367 TCMID_I_9519 MOL003033 itcm_i_22737 22738 Lilyl Oxide 6431475 29652443 C[C@@]1(CC[C@@H](O1)C(C)(C)O)C=C C[C@@]1(CC[C@@H](O1)C(C)(C)O)C=C 0 cf_3371 itcm_i_22738 22739 Loniflavone 21574503 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 cf_3377 itcm_i_22739 22740 Methyl Euscaphate 52936-89-7 14314584 CHEMBL2089025 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC 0 cf_3389 itcm_i_22740 22741 Methyl Tormentate 13850-15-2 14314585 CHEMBL600614 20100662 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC 0 cf_3393 TCMID_I_27812 itcm_i_22741 22742 Ajugamarin 78798-40-0 6440613 CHEMBL1813866 C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C 0 cf_3397 itcm_i_22742 22743 3-Hydroxy-4(8)-Ene-P-Menthane-3(9)-Lactone 92288131 C[C@H]1CCC2=C(C(=O)O[C@]2(C1)O)C C[C@H]1CCC2=C(C(=O)O[C@]2(C1)O)C 0 cf_3406 itcm_i_22743 22744 3-Octanol 70492-66-9 445789 24309844 CCCCC[C@@H](CC)O CCCCC[C@@H](CC)O 0 cf_3409 MOL008138 itcm_i_22744 22745 β-Pinene 19902-08-0 10290825 CHEMBL2269085 12926889 CC1([C@@H]2CCC(=C)[C@H]1C2)C CC1([C@@H]2CCC(=C)[C@H]1C2)C 0 cf_3412 TCMID_I_28995 MOL000905 itcm_i_22745 22746 Schizonepetoside C 21636053 C[C@H]1CC/C(=C(/C)\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(=O)C1 C[C@H]1CC/C(=C(/C)\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(=O)C1 0 cf_3416 itcm_i_22746 22747 Schizonol 130738322 C[C@H]1CC=C(C(=O)C1)C(C)(C)O C[C@H]1CC=C(C(=O)C1)C(C)(C)O 0 cf_3420 itcm_i_22747 22748 Acronycine 7008-42-6 345512 CHEMBL285852 21673977 CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C 3 cf_3422 TCMID_I_570 itcm_i_22748 22749 Albiflorin-2 26183438 CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O 2 cf_3423 itcm_i_22749 22750 Banmurpanisin 633619 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC 3 cf_3425 TCMID_I_2137 itcm_i_22750 22751 Bicyclomahanimbicine 102235879 5430362 CC1=CC2=C(C=C1)NC3=C2C=CC4=C3[C@H]5[C@@H]6[C@H](C5(C)C)CC[C@@]6(O4)C CC1=CC2=C(C=C1)NC3=C2C=CC4=C3[C@H]5[C@@H]6[C@H](C5(C)C)CC[C@@]6(O4)C 3 cf_3426 itcm_i_22751 22752 Cyclomahanimbine 101820921 CC1=CC2=C(C3=C1O[C@]4(CC[C@H]([C@@H]3C4)C(=C)C)C)NC5=CC=CC=C52 CC1=CC2=C(C3=C1O[C@]4(CC[C@H]([C@@H]3C4)C(=C)C)C)NC5=CC=CC=C52 3 cf_3429 itcm_i_22752 22753 N-Demethyl-Acronycine 13255-08-8 6325047 CHEMBL454827 18806949 CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C 3 cf_3430 TCMID_I_5056 itcm_i_22753 22754 N-Demethylnoracronycine 13396-93-5 5479541 CHEMBL454569 18806949 CC1(C=CC2=C(O1)C=C(C3=C2NC4=CC=CC=C4C3=O)O)C CC1(C=CC2=C(O1)C=C(C3=C2NC4=CC=CC=C4C3=O)O)C 3 cf_3431 TCMID_I_5088 itcm_i_22754 22755 Dihydrocarveol Acetate 40488241 C[C@@H]1CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C C[C@@H]1CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C 0 cf_3432 MOL005968 itcm_i_22755 22756 5,6-Dimethoxy-8-(3'-Methyl-2'-Oxobutyl) Coumarin 5316869 CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC 2 cf_3433 TCMID_I_6264 itcm_i_22756 22757 5,7-Dimethoxy-8-(3'-Methyl-2'-Oxobutyl)Coumarin 5316871 CHEMBL3426662 12898423 CC(C)C(=O)CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC CC(C)C(=O)CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC 2 cf_3434 TCMID_I_6265 | TCMID_I_25851 itcm_i_22757 22758 Exoticin 13364-94-8 389000 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC 3 SMIT15373 cf_3435 TCMID_I_7695 itcm_i_22758 22759 Hainmurpanin 26116438 CC(C)C(=O)[C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C CC(C)C(=O)[C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C 2 cf_3437 itcm_i_22759 22760 3,5,6,8,3',4',5'-Heptamethoxy Flavone 13983766 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=CC(=C3OC)OC)OC)OC 3 cf_3439 itcm_i_22760 22761 3,5,7,8,3',4',5'--Heptamethoxyflavone 21634-52-6 5318050 21462074 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC 3 cf_3440 TCMID_I_9404 | TCMID_I_31109 | TCMID_I_40961 itcm_i_22761 22762 5,6,7,8,3',4',5'-Heptamethoxy Flavone 6965-36-2 72815 CHEMBL310982 29744736 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC 3 cf_3441 TCMID_I_9405 itcm_i_22762 22763 5,6,7,3',4',5'-Hexamethoxyflavone 29043-07-0 185670 CHEMBL370963 21941894 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC 3 cf_3442 TCMID_I_9508 itcm_i_22763 22764 5,6,8,3',4',5'-Hexamethoxyflavone 135010-79-6 44257604 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=CC(=C3OC)OC)OC COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=CC(=C3OC)OC)OC 3 cf_3443 TCMID_I_9510 itcm_i_22764 22765 Isomexoticin 88585-86-8 821399 CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O 2 cf_3446 TCMID_I_11533 itcm_i_22765 22766 Mahanimbidine 21770913 CHEMBL524719 19943242 CC1=CC2=C3C4=C1O[C@]5(CC[C@H]([C@@H]4C5)C(N3C6=CC=CC=C62)(C)C)C CC1=CC2=C3C4=C1O[C@]5(CC[C@H]([C@@H]4C5)C(N3C6=CC=CC=C62)(C)C)C 3 cf_3447 itcm_i_22766 22767 7-Methoxy-8-(2'-Formyl-2'-Methylpropyl) Coumarin 5980/7/4 5319433 CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O 2 cf_3448 TCMID_I_13923 | TCMID_I_31540 | TCMID_I_31569 itcm_i_22767 22768 Microminutin 84041-46-3 5319827 CHEMBL156967 21544717 CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC 2 cf_3450 TCMID_I_14833 itcm_i_22768 22769 Murpanicin 92154811 CCO[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)[C@@H](C(=C)C)O CCO[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)[C@@H](C(=C)C)O 2 cf_3451 itcm_i_22769 22770 (±)-Murpaniculol 76764423 CC(C)C(=O)[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O CC(C)C(=O)[C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 cf_3452 TCMID_I_15093 | TCMID_I_15098 | TCMID_I_25463 itcm_i_22770 22771 (S)-Murpanidin 124988-29-0 180297 25920269 CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 cf_3453 TCMID_I_15102 itcm_i_22771 22772 Murralongin 53011-72-6 179620 CHEMBL1098016 20423106 CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C 2 cf_3454 TCMID_I_15096 itcm_i_22772 22773 Murrayanine 723-97-7 96942 CHEMBL1689802 12624822 COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O 3 cf_3457 TCMID_I_15110 itcm_i_22773 22774 Murrayatin 88640-83-9 13917412 CC(C)CC(=O)O[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O CC(C)CC(=O)O[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O 2 cf_3458 itcm_i_22774 22775 Murrayone 19668-69-0 5319964 CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC 2 cf_3459 TCMID_I_15114 itcm_i_22775 22776 Noracronycine 13161-79-0 5320199 CHEMBL509922 18806949 CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C 3 cf_3460 TCMID_I_15698 itcm_i_22776 22777 Paniculin 14285091 CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(=O)O CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(=O)O 2 cf_3464 TCMID_I_16603 itcm_i_22777 22778 Phebalosin 13917405 CC(=C)[C@H]1[C@@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC CC(=C)[C@H]1[C@@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC 2 cf_3467 itcm_i_22778 22779 Yuehchukene 96624-37-2 126009 CC1=C[C@@H]2[C@@H]([C@H](C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C CC1=C[C@@H]2[C@@H]([C@H](C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C 4 SMIT18271 cf_3470 TCMID_I_22921 itcm_i_22779 22780 4'-Hydroxy-3,5,6,7,3',5'-Hexamethoxyflavone 44258049 US9669003 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 3 cf_3471 TCMID_I_10161 itcm_i_22780 22781 Paniculidine A 97399-93-4 14166403 C[C@H](CCC1=CNC2=CC=CC=C21)C(=O)OC C[C@H](CCC1=CNC2=CC=CC=C21)C(=O)OC 2 cf_3472 itcm_i_22781 22782 Paniculidine B 97399-94-5 14070748 15202897 C[C@H](CCC1=CN(C2=CC=CC=C21)OC)CO C[C@H](CCC1=CN(C2=CC=CC=C21)OC)CO 2 cf_3473 TCMID_I_16601 itcm_i_22782 22783 Paniculidine C 97399-95-6 14193918 15202897 C[C@H](CCC1=CNC2=CC=CC=C21)CO C[C@H](CCC1=CNC2=CC=CC=C21)CO 2 cf_3474 itcm_i_22783 22784 5,7,3',4',5'-Pentamethoxyflavone 53350-26-8 493376 CHEMBL2074901 19695862 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)OC)OC COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)OC)OC 3 cf_3475 TCMID_I_16858 itcm_i_22784 22785 3-O-α-L-Rhamnopyranosyl-(1->4)-β-D-Glucopyranosyl 3β,5β,6α,16β-Tetrahydroxypregne 16-(5-O-β-D-Glucopyranosyl-4(S)-Methyl-5-Hydroxypentanoic Acid) Ester 101269303 CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)O)O)C)OC(=O)CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)O)O)C)OC(=O)CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 cf_3478 itcm_i_22785 22786 Crocetin Dimethyl Ester 5892-54-6 5316132 25829569 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\C 0 SMIT02462 cf_3481 TCMID_I_4245 | TCMID_I_39302 itcm_i_22786 22787 Sipaldehyde Glucoside 10667707 CHEMBL479525 CC(=O)/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CC(=O)/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 cf_3485 itcm_i_22787 22788 Deapio Platycodin D 78763-58-3 70698266 25980422 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 0 cf_3488 TCMID_I_26271 itcm_i_22788 22789 Platycoside K 899447-64-4 102004765 16595965 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C 0 cf_3510 TCMID_I_17530 itcm_i_22789 22790 Polygalacic Acid 22338-71-2 12314427 18998562 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C 0 cf_3512 itcm_i_22790 22791 Polygalacin D 66663-91-0 53325780 CHEMBL1641863 27385975 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 0 SMIT17269 cf_3513 itcm_i_22791 22792 Polygalacin D2 66663-92-1 53325781 CHEMBL1641866 21945665 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 0 SMIT17270 cf_3514 itcm_i_22792 22793 Chrysanthenone 38301-80-3 | 473-06-3 11789373 CC1=CC[C@H]2C(=O)[C@@H]1C2(C)C CC1=CC[C@H]2C(=O)[C@@H]1C2(C)C 0 SMIT01331 cf_3519 MOL008921 itcm_i_22793 22794 Chicoric Acid 70831-56-0 5281764 CHEMBL282731 14598216 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O 2 cf_3525 TCMID_I_3518 | TCMID_I_32305 | TCMID_I_33208 | TCMID_I_30766 itcm_i_22794 22795 Delphinidin-3,5-Di-O-(6-O-Malonyl-β-D-Glucoside) 11972331 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O 3 cf_3527 TCMID_I_5020 itcm_i_22795 22796 Delphinidin-3-O-(6-O-Malonyl-β-D-Glucoside)-5-O-β-D-Glucoside 11972332 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O 3 cf_3528 TCMID_I_5024 | TCMID_I_5027 itcm_i_22796 22797 Ixerisoside 101589321 11394851 C=C1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@H](C2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 C=C1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@H](C2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 0 cf_3531 TCMID_I_36906 itcm_i_22797 22798 Magnolialide 72145-13-2 636954 22419462 CC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1)O)C)C(=C)C(=O)O3 CC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1)O)C)C(=C)C(=O)O3 0 cf_3534 TCMID_I_13370 itcm_i_22798 22799 Monocaffeyltartaric Acid 642609 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O)O 1 cf_3535 itcm_i_22799 22800 Cassiaside 11154358 CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_3549 itcm_i_22800 22801 Chrysoobtusin 70588-06-6 155381 CHEMBL461085 21201403 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC 2 SMIT14660 cf_3550 TCMID_I_3612 | TCMID_I_28500 itcm_i_22801 22802 Emodin-3-O-β-D-Glucopyranoside 5317038 CHEMBL522084 22017004 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT19184 cf_3554 MOL002247 itcm_i_22802 22803 9-[(β-D-Glucopyranosyl-(1->6)-O-β-D-Glucopyranosyl)Oxy]-10-Hydroxy-7-Methoxy-3-Methyl-1H-phthol[2,3-C]Pyran-1-One 5317701 CHEMBL3634701 CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC 3 cf_3557 itcm_i_22803 22804 Nor-Rubrofusarin 3566-98-1 5320218 23557488 CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O)O CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)O)O 3 SMIT00642 cf_3559 itcm_i_22804 22805 Entagenic Acid 5951-41-7 21594206 CHEMBL2235397 16124758 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)O)C)C)(C)C)O 0 cf_3566 TCMID_I_6810 | TCMID_I_25809 itcm_i_22805 22806 Phaseoloidin 14104237 CHEMBL2235399 26390638 C1=CC(=C(C=C1O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=C(C=C1O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_3567 TCMID_I_17036 itcm_i_22806 22807 Agyrine 486-89-5 5351589 CHEMBL509692 28494312 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O 1 SMIT01268 cf_3569 TCMID_I_28257 itcm_i_22807 22808 Baptifoline 15939858 12453529 C1CN2C[C@H]3C[C@@H]([C@H]2C[C@@H]1O)CN4C3=CC=CC4=O C1CN2C[C@H]3C[C@@H]([C@H]2C[C@@H]1O)CN4C3=CC=CC4=O 1 SMIT14437 cf_3570 itcm_i_22808 22809 7,11-Dehydromatrine 127039206 CHEMBL3765820 C1C[C@H]2CN3C(=C4[C@H]2N(C1)CCC4)CCCC3=O C1C[C@H]2CN3C(=C4[C@H]2N(C1)CCC4)CCCC3=O 0 cf_3572 itcm_i_22809 22810 Isokurarinone 124355877 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C 2 cf_3578 itcm_i_22810 22811 8-Isopentenyl-Kaempferol 28610-31-3 | 28610-31-3 5318624 CHEMBL192159 19641620 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C 3 SMIT01120 cf_3580 TCMID_I_28057 | TCMID_I_38326 MOL003542 itcm_i_22811 22812 Isoxanthohumol 70872-29-6 9928523 29508256 CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C 2 cf_3581 MOL006604 itcm_i_22812 22813 Kosamol T 44563122 CHEMBL509486 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O 2 cf_3586 itcm_i_22813 22814 Kosamol W 14258999 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)OC)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)OC)C 2 cf_3589 itcm_i_22814 22815 Kuraridin 34981-25-4 44428631 CHEMBL243362 22177235 CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C 2 cf_3591 MOL006608 itcm_i_22815 22816 Kushenin 361910 COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC(=C(C=C4O3)O)O COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC(=C(C=C4O3)O)O 2 cf_3595 itcm_i_22816 22817 Kushenol B 99217-64-8 102004745 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)C 2 cf_3597 itcm_i_22817 22818 Kushenol C 99119-73-0 5481237 18718128 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 3 SMIT16212 cf_3598 TCMID_I_12352 MOL006585 itcm_i_22818 22819 Kushenol H 44584091 CHEMBL516688 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O 2 cf_3603 itcm_i_22819 22820 Kushenol K 101236-49-1 44428630 CHEMBL388661 9868163 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O 2 cf_3606 itcm_i_22820 22821 Kushenol L 101236-50-4 21721878 CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C 2 cf_3607 TCMID_I_12361 itcm_i_22821 22822 Kushenol N 102490-65-3 102004822 23391924 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 cf_3609 itcm_i_22822 22823 Kushenol O 5318902 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 cf_3610 itcm_i_22823 22824 Kushenol X 254886-77-6 124413655 CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 cf_3612 itcm_i_22824 22825 Leachianone G 152464-78-3 5275227 CHEMBL516930 12591262 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C 2 cf_3615 TCMID_I_29729 | TCMID_I_12592 itcm_i_22825 22826 Matrine 519-02-8 91466 CHEMBL204860 22613581 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1 0 cf_3619 TCMID_I_13599 itcm_i_22826 22827 5-O-Methyl Kushenol C 128879-52-7 131676002 CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 3 cf_3622 itcm_i_22827 22828 Norkurarinone 6565899 24871650 CC(=CC[C@@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CC[C@@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 cf_3626 itcm_i_22828 22829 Oxymatrine 16837-52-8 124708617 C1C[C@@H]2[C@H]3CCC[N@@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-] C1C[C@@H]2[C@H]3CCC[N@@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-] 0 cf_3627 itcm_i_22829 22830 Sophocarpine 6483-15-4 115269 CHEMBL377725 26677715 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 0 cf_3630 TCMID_I_20061 itcm_i_22830 22831 Sophoflavescenol 216450-65-6 9929189 CHEMBL77651 19592477 CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C 3 SMIT17751 cf_3631 TCMID_I_20062 itcm_i_22831 22832 Sophoraflavoside Ii 101635856 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_3634 itcm_i_22832 22833 Sophoraflavoside Iii 101635857 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_3635 itcm_i_22833 22834 Sophoraflavoside Iv 101635858 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 cf_3636 itcm_i_22834 22835 Sophoridine 6882-68-4 165549 CHEMBL1824581 29197828 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CCC4)CN2C(=O)C1 C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CCC4)CN2C(=O)C1 0 cf_3640 TCMID_I_20084 itcm_i_22835 22836 Xanthohumol 6754-58-1 639665 CHEMBL253896 26620037 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C 2 cf_3643 TCMID_I_43349 | TCMID_I_22745 itcm_i_22836 22837 Bicuculline 485-49-4 10237 CHEMBL417990 22799079 CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 2 cf_3645 TCMID_I_2350 itcm_i_22837 22838 Kaempferol 3-O-α-Arabinopyranosyl(1'->6')-β-Glucopyranoside 45359554 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O 3 cf_3649 itcm_i_22838 22839 Kaempferol 3-O-α-Arabinopyranosyl(1'->6')-β-Glucopyranoside 7-O-β-Glucopyranoside 101362012 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O 3 cf_3650 itcm_i_22839 22840 Noryuziphine 15690955 28152615 COC1=C(C2=C(CCN[C@@H]2CC3=CC=C(C=C3)O)C=C1)O COC1=C(C2=C(CCN[C@@H]2CC3=CC=C(C=C3)O)C=C1)O 2 cf_3653 TCMID_I_15808 itcm_i_22840 22841 Yuziphine 64091-05-0 14526073 CN1CCC2=C([C@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O CN1CCC2=C([C@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O 2 cf_3656 itcm_i_22841 22842 Melazolide A 5319335 12031436 CC1([C@@H]2CC(=O)O[C@@]2(C=C[C@H]1O)CO)C CC1([C@@H]2CC(=O)O[C@@]2(C=C[C@H]1O)CO)C 0 cf_3666 TCMID_I_13653 itcm_i_22842 22843 Meldenin 19865-83-9 101289833 3701342 CC(=O)O[C@@H]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1O)C)C5=COC=C5)C)C CC(=O)O[C@@H]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1O)C)C5=COC=C5)C)C 1 cf_3667 itcm_i_22843 22844 Meliaionoside A 21636349 C[C@@H](CC[C@@H]1[C@H](C[C@@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O C[C@@H](CC[C@@H]1[C@H](C[C@@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O 0 cf_3668 TCMID_I_13657 itcm_i_22844 22845 Melianotriol 25278-95-9 101650343 27333366 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@@H](C(C)(C)O)O)C C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@@H](C(C)(C)O)O)C 0 cf_3675 itcm_i_22845 22846 Nimbocinol 13875741 CHEMBL1774401 19551731 C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)O)(C)C)C C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)O)(C)C)C 1 cf_3677 TCMID_I_15594 itcm_i_22846 22847 Salannin 5281310 28278641 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C 1 cf_3680 itcm_i_22847 22848 3-Teracrylmelazolide A 5321812 CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)CO)C CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)CO)C 0 cf_3681 TCMID_I_20950 itcm_i_22848 22849 3-Teracrylmelazolide B 5321813 CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)C)C CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)C)C 0 cf_3682 TCMID_I_20951 itcm_i_22849 22850 Kumujian D 18110-87-7 638215 CHEMBL2386324 28962866 COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC 4 cf_3687 TCMID_I_12330 | TCMID_I_31668 itcm_i_22850 22851 Kumujian G 65236-62-6 5318875 CHEMBL3400675 29725985 COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC 3 cf_3688 TCMID_I_12331 | TCMID_I_23217 itcm_i_22851 22852 Neoquassin 88980-56-7 5320109 12737395 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4C[C@H](O3)O)C)OC)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4C[C@H](O3)O)C)OC)C)C)OC 0 cf_3689 itcm_i_22852 22853 Nigakilactone C 24148-78-5 185556 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)OC 0 cf_3691 TCMID_I_15537 | TCMID_I_25407 itcm_i_22853 22854 Nigakilactone A 24148-76-3 10452259 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)O)C)C)OC 0 cf_3692 TCMID_I_15538 itcm_i_22854 22855 Nigakilactone G 27368-79-2 185611 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)O)C)C)OC 0 cf_3693 TCMID_I_15543 itcm_i_22855 22856 Nigakilactone I 26121-56-2 12313355 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)O C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)O 0 cf_3694 TCMID_I_15545 itcm_i_22856 22857 Nigakilactone J 33804-89-6 182145 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O 0 cf_3695 TCMID_I_15546 | TCMID_I_24990 itcm_i_22857 22858 Picrasmin 21293-20-9 23624185 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@H]4CC(=O)O3)C)OC)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@H]4CC(=O)O3)C)OC)C)C)OC 0 cf_3697 itcm_i_22858 22859 Picfeltarraenin Ia 97230-47-2 21635746 CHEMBL454694 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O 0 cf_3707 itcm_i_22859 22860 Picfeltarraenin Ib 97230-46-1 21635747 CHEMBL503653 16864449 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O 0 cf_3708 itcm_i_22860 22861 β-Carotene-5,6-Epoxide 9548874 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@@](O2)(CCCC3(C)C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@@](O2)(CCCC3(C)C)C)/C)/C 0 cf_3712 TCMID_I_3214 itcm_i_22861 22862 Cryptomerion 5988-72-7 11964091 19941850 CC1=CC[C@H](CC1=O)C(=C)CCC=C(C)C CC1=CC[C@H](CC1=O)C(=C)CCC=C(C)C 0 cf_3713 TCMID_I_4286 itcm_i_22862 22863 Lutein Epoxide 14016513 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@@H](CC3(C)C)O)C)/C)/C)(C)C)O 0 cf_3719 itcm_i_22863 22864 1-Undecen-3-Ol 12400861 CCCCCCCC[C@@H](C=C)O CCCCCCCC[C@@H](C=C)O 0 cf_3727 itcm_i_22864 22865 ω-Hexadecenoic Acid 4675-57-4 11680418 C=CCCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCCC(=O)O 0 cf_3729 itcm_i_22865 22866 2-O-Methyl-D-Xyloside 5319816 CO[C@@H]1[C@H]([C@@H](CO[C@H]1O)O)O CO[C@@H]1[C@H]([C@@H](CO[C@H]1O)O)O 0 cf_3733 TCMID_I_14810 | TCMID_I_31696 itcm_i_22866 22867 Capsaicin 404-86-4 | 404-86-4 1548943 CHEMBL294199 29658714 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT00161 cf_3734 TCMID_I_3141 | TCMID_I_32304 | TCMID_I_33991 itcm_i_22867 22868 Decoyl Vanillylamide 58493-47-3 5316427 CHEMBL86443 15803310 CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 SMIT14931 cf_3738 TCMID_I_4857 itcm_i_22868 22869 Solamargine 20311-51-7 73611 CHEMBL443114 22007549 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 0 cf_3742 TCMID_I_20031 | TCMID_I_20028 itcm_i_22869 22870 Solasonine 19121-58-5 119247 CHEMBL438956 22281548 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 0 SMIT18819 cf_3744 TCMID_I_20053 itcm_i_22870 22871 Glycerol Sipate 5317745 11413487 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC 3 SMIT15644 cf_3747 itcm_i_22871 22872 Raphanin 90479303 C[S@@](=O)/C=C/CCN=C=S C[S@@](=O)/C=C/CCN=C=S 0 cf_3749 itcm_i_22872 22873 Chamaejasmenin A 1620921-68-7 71728343 15997133 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC 4 cf_3750 TCMID_I_3458 itcm_i_22873 22874 Chamaejasmenin B 21676273 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC 4 cf_3751 itcm_i_22874 22875 Chamaejasmenin C 89595-70-0 102351387 23934879 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC 4 cf_3752 itcm_i_22875 22876 Chamaejasmenin D 865852-47-7 11250034 15997133 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O 4 cf_3753 TCMID_I_3461 itcm_i_22876 22877 (+)-Chamaejasmin 11353243 US2005095954 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O 4 cf_3754 TCMID_I_3462 | TCMID_I_15353 itcm_i_22877 22878 Daphnoretin Methyl Ether 3749-38-0 5318544 US2009170930 COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC 4 cf_3757 TCMID_I_4657 | TCMID_I_11363 itcm_i_22878 22879 Isochamaejasmenin B 865852-48-8 11753405 15997133 COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC 4 cf_3759 TCMID_I_11316 itcm_i_22879 22880 Isochamaejasmin 93859-63-3 390361 CHEMBL3318021 20189612 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O 4 cf_3760 TCMID_I_11317 itcm_i_22880 22881 Isoneochamaejasmin A 871319-96-9 12991583 24452863 C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O 4 cf_3761 TCMID_I_11555 itcm_i_22881 22882 7-Methoxylneochaejasmin A 402828-38-0 10875364 12450253 COC1=CC(=C2C(=C1)O[C@@H]([C@@H](C2=O)[C@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O COC1=CC(=C2C(=C1)O[C@@H]([C@@H](C2=O)[C@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O 4 cf_3762 TCMID_I_13982 itcm_i_22882 22883 Neochamaejasmenin A 90411-13-5 5320060 CHEMBL452374 29235122 C1=CC(=CC=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O 4 cf_3764 TCMID_I_30337 itcm_i_22883 22884 Pentadecadienoic Acid 11039381 CCCCCCCCCC/C=C/C=C/C(=O)O[C@]1(C[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]([C@H]2[C@H]1O)O4)CO)O)O)C)O)C)C(=C)C CCCCCCCCCC/C=C/C=C/C(=O)O[C@]1(C[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]([C@H]2[C@H]1O)O4)CO)O)O)C)O)C)C(=C)C 0 cf_3765 itcm_i_22884 22885 Ruixianglangdusu A 15508164 CHEMBL2375493 COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC 4 cf_3766 itcm_i_22885 22886 Ruixianglangdusu B 447454-49-1 390360 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC 4 cf_3767 TCMID_I_19048 | TCMID_I_19049 itcm_i_22886 22887 Sikokianin A 106293-99-6 21636083 18649308 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O 4 cf_3768 TCMID_I_19874 itcm_i_22887 22888 Simplexin 1404-62-2 119045 CHEMBL444290 6523506 CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO 0 cf_3769 TCMID_I_19886 itcm_i_22888 22889 O-[β-D-Xylopyranosyl(1->6) β-D-Glucopyranosyl] 7-Hydroxycoumarin 10072745 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)O)O 2 cf_3770 TCMID_I_22813 itcm_i_22889 22890 3β-Acetyl-20,25-Epoxydammarane-24α-Ol 637101 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@@H](C(O5)(C)C)O)C)C CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@@H](C(O5)(C)C)O)C)C 0 cf_3771 itcm_i_22890 22891 Forsythoside C 102228839 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 cf_3778 itcm_i_22891 22892 Lactose 5965-66-2 6134 CHEMBL417016 22982333 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O 0 cf_3781 TCMID_I_12435 itcm_i_22892 22893 Neoxanthin 30743-41-0 5281247 29037686 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C 0 cf_3799 TCMID_I_15468 MOL013351 itcm_i_22893 22894 Galuteolin 20344-46-1 5317471 12672152 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 cf_3801 MOL008377 itcm_i_22894 22895 Isoliensinine 6817-41-0 5274591 CHEMBL502370 26389520 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC 4 cf_3802 TCMID_I_11488 itcm_i_22895 22896 Lotusine 5274587 15562520 C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C 2 SMIT00636 cf_3803 TCMID_I_13004 itcm_i_22896 22897 4'-Methyl-N-Methylcoclaurine 19879-50-6 177088 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)O)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)O)OC 2 cf_3806 itcm_i_22897 22898 3,5,4'-Trihydroxy-6,7-Methylenedioxyflavone-3-O-β-D-Glucopyranoside 14542804 C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O 3 cf_3808 itcm_i_22898 22899 Ganode-8-En-Ric Acid C1 10481601 C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 cf_3820 MOL011184 itcm_i_22899 22900 Ganode-8-En-Ric Acid D 124518190 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C 0 cf_3821 itcm_i_22900 22901 Ganode-8-En-Ric Acid Dm 173075-45-1 46888220 CHEMBL1099224 11596326 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 cf_3822 itcm_i_22901 22902 Ganode-8-En-Ric Acid F 124428190 C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 cf_3823 itcm_i_22902 22903 Ganode-8-En-Ric Acid Lm2 508182-41-0 11813266 CHEMBL2205008 12914332 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 cf_3825 itcm_i_22903 22904 Ganode-8-En-Ric Acid V 86377-50-6 101600073 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)OC(=O)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)OC(=O)C 0 cf_3828 itcm_i_22904 22905 Ganode-8-En-Ric Acid W 86377-49-3 101600074 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)O)C)C)OC(=O)C 0 cf_3829 itcm_i_22905 22906 Ganoderic Acid Am1 101416469 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 cf_3830 itcm_i_22906 22907 Ganoderic Acid β 10097521 CHEMBL474065 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 cf_3840 MOL011183 itcm_i_22907 22908 Ganoderiol A 66836775 US9376462 C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 cf_3846 MOL011230 itcm_i_22908 22909 Ganodermadiol 104700-96-1 13934286 CHEMBL240972 17499997 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 cf_3850 TCMID_I_8185 itcm_i_22909 22910 Ganodermanonol 104700-97-2 13934284 CHEMBL463773 3783158 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 cf_3852 MOL011251 itcm_i_22910 22911 Ganodermanontriol 106518-63-2 3001811 CHEMBL1915763 27801787 C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 cf_3853 TCMID_I_8188 MOL011242 itcm_i_22911 22912 Ganodermic Acid R 5317517 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C 0 cf_3854 MOL011245 itcm_i_22912 22913 Ganolactone 101712064 11520245 C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4[C@@]5(CCC(=O)O5)C)C)C)O)(C)C C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4[C@@]5(CCC(=O)O5)C)C)C)O)(C)C 0 cf_3856 itcm_i_22913 22914 Lanosta-7,9(11),24-Trien-15α-Acetoxy-3α-Hydroxy-23-Oxo-26-Oic Acid 101602254 C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)OC(=O)C C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)OC(=O)C 0 cf_3865 itcm_i_22914 22915 Lanosta-7,9(11),24-Trien-3α-Acetoxy-26-Oic Acid 101602263 CHEMBL3787657 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C 0 cf_3866 itcm_i_22915 22916 Lucidenic Acid H 14109388 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)O)C)C C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)O)C)C 0 cf_3880 itcm_i_22916 22917 Methyl Lucidete A 21636089 CHEMBL460970 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 SMIT16662 cf_3897 TCMID_I_14551 MOL011305 itcm_i_22917 22918 Methyl Lucidete D2 21633083 CHEMBL464338 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 cf_3898 TCMID_I_14552 MOL011306 itcm_i_22918 22919 Tsugaric Acid A 174391-64-1 44422321 CHEMBL225110 17655889 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C 0 cf_3906 TCMID_I_35845 itcm_i_22919 22920 Ganoderic Acid N 125181882 C[C@H](CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O C[C@H](CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 cf_3909 itcm_i_22920 22921 Gentianose 25954-44-3 117678 24257774 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O 0 SMIT15520 cf_3910 TCMID_I_8297 itcm_i_22921 22922 Gentiopicroside Tetraacetate 11019-08-2 21119235 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C 0 cf_3913 itcm_i_22922 22923 6'-O-β-D-Glucopyranosylgentiopicroside 115713-06-9 10864232 16335823 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 cf_3916 TCMID_I_25670 | TCMID_I_31043 itcm_i_22923 22924 Rindoside 128420-44-0 46174003 9396170 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 1 SMIT17485 cf_3918 TCMID_I_18833 itcm_i_22924 22925 Ecdysterone-3-O-β-D-Glucopyranoside 102056488 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O 0 cf_3922 itcm_i_22925 22926 Collettiside Iii 60478-68-4 10653210 CHEMBL2036082 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 cf_3925 TCMID_I_30801 itcm_i_22926 22927 Aloeresin G 5317680 C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O 3 cf_3928 TCMID_I_976 itcm_i_22927 22928 Aloin 28371-16-6 14989 CHEMBL3617994 29242133 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO 2 cf_3929 MOL005060 itcm_i_22928 22929 Campherenol 12302342 CC(=CCC[C@]1([C@@H]2CC[C@]1([C@H](C2)O)C)C)C CC(=CCC[C@]1([C@@H]2CC[C@]1([C@H](C2)O)C)C)C 0 cf_3931 itcm_i_22929 22930 Homotaloin 38350930 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC(=C3OC)O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC(=C3OC)O 2 cf_3935 itcm_i_22930 22931 Isoaloesin 11972379 CC1=C(C(=CC2=C1C(=O)C=C(O2)CC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C(=CC2=C1C(=O)C=C(O2)CC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 cf_3937 TCMID_I_11202 itcm_i_22931 22932 Magnesium Lactate 1972/8/2 5460161 25956060 C[C@@H](C(=O)[O-])O C[C@@H](C(=O)[O-])O 0 cf_3940 itcm_i_22932 22933 Adenosine Triphosphate 14308007 9345319 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N 2 cf_3942 itcm_i_22933 22934 Homoarbutin 25712-94-1 5318079 4986835 CC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT15769 cf_3950 MOL000575 itcm_i_22934 22935 Arctiin 20362-31-6 100528 CHEMBL388452 21031625 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 2 cf_3967 TCMID_I_1623 itcm_i_22935 22936 3,4-Dimethyl-5-Phenyloxazolidine 66574-19-4 11435263 19207284 C[C@H]1[C@@H](OCN1C)C2=CC=CC=C2 C[C@H]1[C@@H](OCN1C)C2=CC=CC=C2 1 cf_3981 itcm_i_22936 22937 Leucodelphinidin 55068-67-2 44563331 CHEMBL460265 16664326 C1=C(C=C(C(=C1O)O)O)[C@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)O C1=C(C=C(C(=C1O)O)O)[C@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)O)O 2 SMIT00626 cf_3985 MOL007217 itcm_i_22937 22938 Maokonine 5319268 C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-] C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-] 1 cf_3986 itcm_i_22938 22939 3-Methoxyherbacetin 5319442 28278650 COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O 3 cf_3987 TCMID_I_13940 MOL011457 itcm_i_22939 22940 D-Norpseudoephedrine 37577-28-9 26934 CHEMBL2092846 20977612 C[C@H]([C@H](C1=CC=CC=C1)O)N C[C@H]([C@H](C1=CC=CC=C1)O)N 1 SMIT16924 cf_3991 TCMID_I_15736 itcm_i_22940 22941 1,3,4-Trimethyl-3-Cyclohexene-1-Carboxaldehyde 57473007 CC1=C(C[C@](CC1)(C)C=O)C CC1=C(C[C@](CC1)(C)C=O)C 0 cf_3995 MOL010748 itcm_i_22941 22942 Ephedradine B 71327-57-6 | 71327-57-6 156055 17265306 COC1=C(C=CC(=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O COC1=C(C=CC(=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O 2 SMIT01396 cf_3997 TCMID_I_6812 itcm_i_22942 22943 Ephedradine C 73276-37-6 5317049 17265306 COC1=C(C=C(C=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)OC COC1=C(C=C(C=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)OC 2 SMIT01397 cf_3998 itcm_i_22943 22944 Mahuangnin B 13259907 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O 4 cf_4000 itcm_i_22944 22945 Ursolic Acid Lactone 35959-05-8 21606663 CHEMBL3138627 17087084 C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C 0 cf_4009 itcm_i_22945 22946 Isobetanin 15121-53-6 6325438 C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 SMIT00654 cf_4017 TCMID_I_11249 itcm_i_22946 22947 Oleracein E 724706-17-6 11160309 C1CC(=O)N2[C@@H]1C3=CC(=C(C=C3CC2)O)O C1CC(=O)N2[C@@H]1C3=CC(=C(C=C3CC2)O)O 1 cf_4022 itcm_i_22947 22948 3'-O-Acetylloganic Acid 11339079 14629997 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C)O)O 0 cf_4024 TCMID_I_25975 itcm_i_22948 22949 4'-O-Acetylloganic Acid 11407442 14629997 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C)O)O)O 0 cf_4025 TCMID_I_25974 itcm_i_22949 22950 6'-O-Acetylloganic Acid 11750443 14629997 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)O 0 cf_4026 TCMID_I_25973 itcm_i_22950 22951 Brucine 357-57-3 442021 CHEMBL501756 22954530 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC 1 cf_4028 TCMID_I_2678 itcm_i_22951 22952 Cuchiloside 11972324 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O 1 cf_4032 TCMID_I_4310 itcm_i_22952 22953 Dehydrologanin 12311348 CHEMBL3092674 18229614 C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC 0 cf_4033 MOL005159 itcm_i_22953 22954 2-Hydroxy-3-Methoxystrychnine 1103-85-1 21680050 COC1=C(C=C2C(=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O COC1=C(C=C2C(=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6)O 1 cf_4036 TCMID_I_10456 itcm_i_22954 22955 4-Hydroxy-3-Methoxystrychnine 21680051 COC1=C(C2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O COC1=C(C2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O 1 cf_4037 itcm_i_22955 22956 4-Hydroxystrychnine 22595-26-2 21680048 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=C5C(=CC=C7)O C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=C5C(=CC=C7)O 1 cf_4038 MOL003438 itcm_i_22956 22957 Icajine 5525-31-5 3083907 CHEMBL2164624 11509972 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1 1 cf_4039 TCMID_I_10938 itcm_i_22957 22958 Isostrychnine 11024113 CHEMBL2164628 25146769 C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46 C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46 1 cf_4042 TCMID_I_11718 itcm_i_22958 22959 Normacusine B 604-99-9 11335389 17238077 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO 2 cf_4046 itcm_i_22959 22960 Novacine 12314414 CHEMBL2164627 7912074 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 1 cf_4047 TCMID_I_15838 itcm_i_22960 22961 Pseudobrucine 560-30-5 3083630 CHEMBL2164941 8103941 COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC 1 cf_4049 TCMID_I_18007 itcm_i_22961 22962 Strychnine N-Oxide 21589100 US9830513 C1C[N@+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] C1C[N@+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] 1 cf_4052 itcm_i_22962 22963 Vomicine 125-15-5 101595 CHEMBL2164625 22707864 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 1 cf_4053 TCMID_I_22598 itcm_i_22963 22964 Akagerine 56519-07-4 643662 CHEMBL518370 20000812 C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)O C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)O 2 cf_4054 TCMID_I_817 itcm_i_22964 22965 17-O-Methylakagerine 10980672 CHEMBL462936 14559288 C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)OC C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)OC 2 cf_4055 TCMID_I_14116 itcm_i_22965 22966 C-Alkaloid O 21586987 C/C=C\1/C[N@+]23CC[C@H]1C[C@H]2C4=C(CC3)C5=C(N4)C=CC=C5OC C/C=C\1/C[N@+]23CC[C@H]1C[C@H]2C4=C(CC3)C5=C(N4)C=CC=C5OC 2 cf_4056 itcm_i_22966 22967 5',6'-Dehydroguiaflavine 636885 11576611 CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]6[C@H]3OCC=C7[C@@H]6C[C@H]8[C@@]5(CC[N@+]8(C7)C)C9=CC=CC=C94)C1=C(C=C2)C2=C(N1)C=CC=C2OC CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]6[C@H]3OCC=C7[C@@H]6C[C@H]8[C@@]5(CC[N@+]8(C7)C)C9=CC=CC=C94)C1=C(C=C2)C2=C(N1)C=CC=C2OC 5 cf_4059 TCMID_I_4926 itcm_i_22967 22968 Palicoside 123828-68-2 10029943 11397430 CN1CCC2=C([C@@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)NC5=CC=CC=C25 CN1CCC2=C([C@@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)NC5=CC=CC=C25 2 cf_4065 TCMID_I_16530 itcm_i_22968 22969 3,4,5,6-Tetradehydrodolichantoside 10816659 14559288 C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C 3 cf_4066 itcm_i_22969 22970 3,4,5,6-Tetradehydropalicoside 10745107 14559288 C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C 3 cf_4067 TCMID_I_21034 itcm_i_22970 22971 Deoxyloganin 26660-57-1 440906 26591537 C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 cf_4072 TCMID_I_5190 itcm_i_22971 22972 3,4-Dehydropalicoside 21576553 14559288 C[N+]1=C(C2=C(CC1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C C[N+]1=C(C2=C(CC1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C 2 cf_4073 TCMID_I_4957 itcm_i_22972 22973 6-Aldehydo-Isoophiopogone A 112500-90-0 5317207 19425020 CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O 3 cf_4075 TCMID_I_875 | TCMID_I_11574 | TCMID_I_25804 itcm_i_22973 22974 6-Aldehydo-Isoophiopogone B 5317212 US2014335050 CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC=C(C=C3)OC)O)C=O)O CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC=C(C=C3)OC)O)C=O)O 3 cf_4076 TCMID_I_876 | TCMID_I_30349 itcm_i_22974 22975 Borneol-2-O-β-D-Glucopyranoside 21631069 C[C@]12CC[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@]12CC[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 cf_4079 TCMID_I_2554 itcm_i_22975 22976 5,7-Dihydroxy-6,8-Dimethyl-3-(4'-Hydroxy-3'-Methoxybenzyl)Chroman-4-One 53467849 CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC(=C(C=C3)O)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC(=C(C=C3)O)OC)C)O 2 cf_4081 itcm_i_22976 22977 N-[β-Hydroxy-β-(4-Hydroxyphenyl)]Ethyl-4-Hydroxy Cinmide 11185637 C1=CC(=CC=C1/C=C/C(=O)NC[C@H](C2=CC=C(C=C2)O)O)O C1=CC(=CC=C1/C=C/C(=O)NC[C@H](C2=CC=C(C=C2)O)O)O 2 cf_4083 TCMID_I_10212 itcm_i_22977 22978 2'-Hydroxymethylophiopogonone A 101238141 CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O 3 cf_4084 TCMID_I_10508 itcm_i_22978 22979 Jasmololone 12304693 22006239 CC/C=C\CC1=C([C@H](CC1=O)O)C CC/C=C\CC1=C([C@H](CC1=O)O)C 0 cf_4086 itcm_i_22979 22980 Methyl Ophiopogonone A 74805-92-8 53466984 24218960 CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C)O CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C)O 2 cf_4087 TCMID_I_40966 itcm_i_22980 22981 Methyl Ophiopogonone B 74805-91-7 46886723 CHEMBL1098293 24218960 CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O 2 cf_4088 TCMID_I_41141 itcm_i_22981 22982 Ophiopogon A 288143-27-1 102004869 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)O)C)OC1 0 cf_4090 itcm_i_22982 22983 Ophiopogonone A 92449512 CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC4=C(C=C3)OCO4)O CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC4=C(C=C3)OCO4)O 2 cf_4091 itcm_i_22983 22984 Ophiopogonone B 53468064 CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)OC)O CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)OC)O 2 cf_4092 TCMID_I_16127 itcm_i_22984 22985 Ophiopogonone C 477336-75-7 637458 CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C=O)O CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C=O)O 2 cf_4093 itcm_i_22985 22986 Ophiopogonone E 637306 CC1=C(C2=C(C(=C1O)OC)OC[C@H](C2=O)CC3=C(C=C(C=C3)OC)O)O CC1=C(C2=C(C(=C1O)OC)OC[C@H](C2=O)CC3=C(C=C(C=C3)OC)O)O 2 cf_4095 itcm_i_22986 22987 Ophiopogonin A 11054-24-3 46173858 8987515 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC(=O)C)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC(=O)C)O)C)C)C)OC1 0 cf_4098 TCMID_I_16133 itcm_i_22987 22988 Ophiopogonin C' 19057-67-1 11061578 CHEMBL395415 24358789 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 0 cf_4100 itcm_i_22988 22989 Ophiopogonin D' 65604-80-0 10033524 29425641 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 cf_4102 TCMID_I_16137 itcm_i_22989 22990 Ophiopogonone A 10087732 19557931 CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O 3 cf_4103 TCMID_I_16138 itcm_i_22990 22991 Ophiopogonone C 11142766 12444717 CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O 3 cf_4104 TCMID_I_16139 itcm_i_22991 22992 Ruscogenin 1-O-Sulfate 101995302 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)OS(=O)(=O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)OS(=O)(=O)O)C)C)C)OC1 0 cf_4106 TCMID_I_19058 itcm_i_22992 22993 5,7,2'-Trihydroxy-6-Methyl-3-(3',4'-Methylenedioxybenzyl) Chromone 10246745 CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=C(C4=C(C=C3)OCO4)O)O CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=C(C4=C(C=C3)OCO4)O)O 3 cf_4109 TCMID_I_21784 itcm_i_22993 22994 Heterodendrin 57103-47-6 185872 16307283 CC(C)[C@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(C)[C@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 cf_4111 itcm_i_22994 22995 Putrescine 110-60-1 1045 CHEMBL46257 22286908 C(CCN)CN C(CCN)CN 0 cf_4115 TCMID_I_18216 itcm_i_22995 22996 Confluentin 585534-03-8 10381750 CHEMBL449069 23305465 CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CCC=C(C)C)O CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CCC=C(C)C)O 1 SMIT14742 cf_4118 TCMID_I_3973 itcm_i_22996 22997 Daurichromene C 10450086 CHEMBL521071 17506582 CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/C/C=C\C(C)(C)O)O CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/C/C=C\C(C)(C)O)O 1 SMIT14906 cf_4121 TCMID_I_4682 itcm_i_22997 22998 Daurichromene D 10427504 CHEMBL487803 CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CC/C=C(\C)/CO)O CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CC/C=C(\C)/CO)O 1 SMIT14907 cf_4122 TCMID_I_4683 itcm_i_22998 22999 Dihydroquercetin 480-18-2 439533 CHEMBL66 11258977 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 2 cf_4124 TCMID_I_40757 | TCMID_I_5698 | TCMID_I_23050 itcm_i_22999 23000 Farrerol 442396 CHEMBL507611 27319130 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O 2 cf_4125 MOL012432 itcm_i_23000 23001 1-Cis,5-Trans Germacrone 5317572 US2005244522 C/C/1=C\CC(=C(C)C)C(=O)C/C(=C\CC1)/C C/C/1=C\CC(=C(C)C)C(=O)C/C(=C\CC1)/C 0 cf_4127 MOL012415 itcm_i_23001 23002 Gossypetin 489-35-0 | 489-35-0 5280647 CHEMBL253570 21904564 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O 3 SMIT00546 cf_4129 TCMID_I_8958 itcm_i_23002 23003 Grifolin 6903/7/7 5372312 CHEMBL487804 24858140 CC1=CC(=C(C(=C1)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O CC1=CC(=C(C(=C1)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O 1 cf_4130 TCMID_I_9009 itcm_i_23003 23004 Humulane 57462917 US8293217 C[C@H]1CCC[C@@H](CCC(CCC1)(C)C)C C[C@H]1CCC[C@@H](CCC(CCC1)(C)C)C 0 cf_4131 itcm_i_23004 23005 Rotundifuran 50656-65-0 9841926 CHEMBL2391697 17883902 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C 1 SMIT00827 cf_4143 TCMID_I_18940 itcm_i_23005 23006 Vitetrifolin C 15543012 11140517 C[C@@H]1[C@H](C=C2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C C[C@@H]1[C@H](C=C2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C 1 cf_4147 TCMID_I_28254 | TCMID_I_22554 itcm_i_23006 23007 Vitetrifolin D 38362998 C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CC[C@](C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CC[C@](C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C 0 cf_4148 MOL011930 itcm_i_23007 23008 Curzerenone 10376566 CHEMBL492209 18663560 CC1=COC2=C1C(=O)[C@H]([C@](C2)(C)C=C)C(=C)C CC1=COC2=C1C(=O)[C@H]([C@](C2)(C)C=C)C(=C)C 1 SMIT01362 cf_4156 MOL001152 itcm_i_23008 23009 Bisaborosaol A 135970-39-7 195819 11676018 CC(=CCC[C@@](C)([C@@H]1CCC(=CC1)C(=O)OC)O)C CC(=CCC[C@@](C)([C@@H]1CCC(=CC1)C(=O)OC)O)C 0 SMIT14478 cf_4164 TCMID_I_2417 itcm_i_23009 23010 4'-Hydroxy-Cis-Cinmic Acid Docosyl Ester 12083115 CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O 1 cf_4172 itcm_i_23010 23011 4'-Hydroxy-Cis-Cinmic Acid Hexacosyl Ester 129685588 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O 1 cf_4173 itcm_i_23011 23012 Isodaucene 21592365 CC1=CC[C@]2(CC[C@@H]([C@@H]2CC1)C(=C)C)C CC1=CC[C@]2(CC[C@@H]([C@@H]2CC1)C(=C)C)C 0 cf_4179 itcm_i_23012 23013 Rubixanthin 3763-55-1 | 3763-55-1 5281252 4762756 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C 0 SMIT00791 cf_4188 TCMID_I_19024 itcm_i_23013 23014 Rugosin C 85884-08-8 16174833 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O 6 cf_4197 itcm_i_23014 23015 Neobudofficide 5320054 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O 3 cf_4207 itcm_i_23015 23016 Epistephanine 549-08-6 5317122 CHEMBL2063775 14356885 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC 4 cf_4209 TCMID_I_7023 itcm_i_23016 23017 21-Methoxyl-3β-[(O-α-L-Rhamnopyranosyl-(1->2)-O-[α-L-Rhamnopyranosyl-(1->4)]-β-D-Glucopyranosyl)Oxy]Pregn-5,16-En-20-One 10865670 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O 0 cf_4211 TCMID_I_13984 itcm_i_23017 23018 Dumoside 100958774 9933956 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1=O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1=O 0 cf_4213 TCMID_I_6635 itcm_i_23018 23019 Pregdienolone-3-O-β-Gracillimatriose 101340546 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O 0 cf_4218 TCMID_I_17768 itcm_i_23019 23020 Protogracillin 54848-30-5 46906323 CHEMBL1164913 17252340 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O 0 cf_4219 itcm_i_23020 23021 Aplopaeonoside 100291-86-9 46883331 CHEMBL1079882 3788584 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O 1 cf_4228 itcm_i_23021 23022 Paeonoside 20309-70-0 442924 CHEMBL1079881 22070681 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_4230 TCMID_I_16523 itcm_i_23022 23023 Suffruticoside B 10258205 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 2 cf_4232 TCMID_I_20436 itcm_i_23023 23024 Suffruticoside C 145898-96-0 10258206 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 2 SMIT17820 cf_4233 TCMID_I_20437 itcm_i_23024 23025 Suffruticoside D 5321547 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 2 cf_4234 TCMID_I_20438 itcm_i_23025 23026 Suffruticosol A 5321548 C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H](C4=C(C=CC(=C4)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)O C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H](C4=C(C=CC(=C4)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)O 6 cf_4235 itcm_i_23026 23027 Baicalein-6-Glucuronide 5321472 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 3 cf_4242 MOL013061 itcm_i_23027 23028 Oroxin B 5320314 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 cf_4243 itcm_i_23028 23029 Tetuin 28279-72-3 5321896 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT17924 cf_4245 TCMID_I_21196 itcm_i_23029 23030 Ariskanin A 5320068 COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC 3 cf_4247 TCMID_I_1691 itcm_i_23030 23031 Sapindoside A 21670020 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 cf_4254 itcm_i_23031 23032 Leontoside A 21670019 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 cf_4255 itcm_i_23032 23033 α-Amyrin Stearate 21159082 CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C 0 cf_4258 itcm_i_23033 23034 Arbusculin A 27652-22-8 160153 CHEMBL446602 18409040 C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O 0 cf_4260 TCMID_I_1617 itcm_i_23034 23035 Colartin 24493-40-1 159971 CHEMBL523614 1791470 C[C@H]1[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C C[C@H]1[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C 0 cf_4261 TCMID_I_3908 itcm_i_23035 23036 Costol 515-20-8 12304105 11557081 C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)CO C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)CO 0 cf_4263 itcm_i_23036 23037 α-Cyclocostunolide 2221-81-0 442191 11731906 CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C 0 cf_4264 TCMID_I_26068 itcm_i_23037 23038 Cyropicrin 35730-78-0 119093 CHEMBL374146 29287449 C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO 0 cf_4266 TCMID_I_4564 itcm_i_23038 23039 11β,13-Dihydrocostunolide 6917068 CHEMBL499003 C[C@H]1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C C[C@H]1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C 0 cf_4267 itcm_i_23039 23040 Germacra-1(10),4,11(13)-Trien-12-Al 25245391 11557081 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C 0 SMIT15526 cf_4272 TCMID_I_8337 itcm_i_23040 23041 Germacra-1(10),4,11(13)-Trien-12-Ol 25245123 11557081 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)CO)/C C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)CO)/C 0 SMIT15529 cf_4274 TCMID_I_8340 itcm_i_23041 23042 α-Ionone 14398-36-8 638013 27154347 CC1=CCCC([C@@H]1/C=C/C(=O)C)(C)C CC1=CCCC([C@@H]1/C=C/C(=O)C)(C)C 0 cf_4277 MOL001707 itcm_i_23042 23043 Isodehydrocostus Lactone 68151-26-8 10933292 CHEMBL451971 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3 0 SMIT16023 cf_4278 TCMID_I_11368 itcm_i_23043 23044 (E)-9-Isopropyl-6-Methyl-5,9-Decadiene-2-One 64854-44-0 | 64854-46-2 5318635 CC(C)C(=C)CC/C(=C/CCC(=O)C)/C CC(C)C(=C)CC/C(=C/CCC(=O)C)/C 0 SMIT01173 cf_4279 TCMID_I_11624 MOL008941 itcm_i_23044 23045 Lappadilactone 11081540 CHEMBL502902 C[C@]1(CCC(=O)[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)C[C@]4([C@@H]5CCC(=C)[C@@H]6CCC(=C)[C@@H]6[C@H]5OC4=O)O C[C@]1(CCC(=O)[C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)C[C@]4([C@@H]5CCC(=C)[C@@H]6CCC(=C)[C@@H]6[C@H]5OC4=O)O 0 SMIT00798 cf_4280 TCMID_I_12506 itcm_i_23045 23046 Lappalone 10979139 CHEMBL518009 24892388 CC(=O)C[C@]1([C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)O CC(=O)C[C@]1([C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O)O 0 SMIT16243 cf_4281 TCMID_I_12507 itcm_i_23046 23047 Linderic Acid 505-92-0 5282730 17805664 CCCCCCC/C=C/CCC(=O)O CCCCCCC/C=C/CCC(=O)O 0 cf_4282 TCMID_I_6542 | TCMID_I_12867 MOL010912 itcm_i_23047 23048 Saussureamine A 10427798 CHEMBL3220828 8448819 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN3CCC[C@H]3C(=O)O)/C C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN3CCC[C@H]3C(=O)O)/C 0 SMIT17614 cf_4288 TCMID_I_19407 itcm_i_23048 23049 Saussureamine B 10360205 CHEMBL3220829 US2016082123 C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CN4CCC[C@H]4C(=O)O C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CN4CCC[C@H]4C(=O)O 0 SMIT17615 cf_4289 TCMID_I_19408 MOL009296 itcm_i_23049 23050 Savinin 493-95-8 5281867 CHEMBL395263 27714269 C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5 C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5 2 cf_4291 TCMID_I_9533 | TCMID_I_19412 itcm_i_23050 23051 Zaluzanin C 16838-87-2 72646 CHEMBL462318 11731906 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C 0 cf_4294 TCMID_I_32259 | TCMID_I_22946 itcm_i_23051 23052 Gossypetin-3-β-D-(2-O-β-D-Glucopyranosidoglucopyranoside)-8-β-D-Glucopyranoside 11968523 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O 3 SMIT18919 cf_4297 TCMID_I_25635 itcm_i_23052 23053 Kaempferol-3-Diglucose-7-Glucoside 11968664 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O 3 SMIT00983 cf_4302 TCMID_I_12039 itcm_i_23053 23054 Methyl Glutarate 1501-27-5 73917 CHEMBL1483438 16821030 COC(=O)CCCC(=O)O COC(=O)CCCC(=O)O 0 SMIT16632 cf_4306 MOL011951 itcm_i_23054 23055 δ-Carotene 76960323 CC1=CCCC([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C CC1=CCCC([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C 0 cf_4311 itcm_i_23055 23056 Daucene 12309050 CC1=CC[C@]2(CCC(=C2CC1)C(C)C)C CC1=CC[C@]2(CCC(=C2CC1)C(C)C)C 0 cf_4313 MOL006104 itcm_i_23056 23057 Peucedanin 133-26-6 8616 CHEMBL1410943 17582700 CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC 3 SMIT17151 cf_4320 TCMID_I_17014 itcm_i_23057 23058 Anosin A 636622 CHEMBL1782123 11738422 C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)O)C)C C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)O)C)C 2 cf_4323 TCMID_I_1139 itcm_i_23058 23059 Kadsurarin 53389593 C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)OC)OC)OC C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)OC)OC)OC 2 cf_4325 itcm_i_23059 23060 Schizanrin F 10077212 C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C 3 cf_4326 TCMID_I_19485 itcm_i_23060 23061 Schizanrin G 10257174 C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)O)OC)OC C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)O)OC)OC 2 cf_4327 itcm_i_23061 23062 Schizanrin H 10461385 C[C@H]1[C@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC)OC(=O)C C[C@H]1[C@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC)OC(=O)C 3 cf_4328 TCMID_I_19487 itcm_i_23062 23063 Everninic Acid Methyl Ester 2-O-β-Xylopyranosyl-(1->6)-β-Glucopyranoside 21575197 CC1=CC(=CC(=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC CC1=CC(=CC(=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC 1 cf_4330 itcm_i_23063 23064 Rhodojaponin Ii 26116-89-2 101306702 CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O 0 cf_4335 itcm_i_23064 23065 Rhodojaponin Vi 37720-87-9 11581815 CHEMBL3763411 24453183 C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O 0 cf_4337 TCMID_I_18788 itcm_i_23065 23066 Isoarctigenin 5318509 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC 2 cf_4350 itcm_i_23066 23067 3-O-Acetylursolic Acid 7372-30-7 6475119 CHEMBL410525 15297721 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 cf_4368 TCMID_I_530 | TCMID_I_33471 | TCMID_I_23885 | TCMID_I_27385 MOL005196 itcm_i_23067 23068 Lucidumoside A 637081 29687366 CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O 1 cf_4373 TCMID_I_13047 MOL005178 itcm_i_23068 23069 Lucidumoside B 101093178 11411539 CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O 1 cf_4374 TCMID_I_25558 | TCMID_I_13048 itcm_i_23069 23070 Oleoside Dimethyl Ester 10788149 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC 0 cf_4381 MOL005172 itcm_i_23070 23071 Oleuropein 32619-42-4 6325757 28901273 C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O 1 cf_4382 itcm_i_23071 23072 Euparin 34293-13-5 182181 CHEMBL451121 CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C CC(=C)C1=CC2=CC(=C(C=C2O1)OC)C(=O)C 2 cf_4397 itcm_i_23072 23073 Eupatolin 5317290 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O 3 cf_4398 TCMID_I_7586 itcm_i_23073 23074 3-O-Trans-Feruloyleuscaphic Acid 102600416 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 1 cf_4422 itcm_i_23074 23075 3α-Trans-Feruloyloxy-2α-Hydroxyurs-12-En-28-Oic Acid 10876017 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@H]2[C@H]1C)C)C(=O)O 1 cf_4423 itcm_i_23075 23076 γ-Hexenol 928-97-2 5284503 CHEMBL3184538 25598579 CC/C=C/CCO CC/C=C/CCO 0 cf_4424 TCMID_I_37662 | TCMID_I_40948 | TCMID_I_23630 MOL011563 itcm_i_23076 23077 Kaempferol 3-O-α-L-(2',4'-Di-Z-P-Coumaroyl)-Rhamnoside 163434-73-9 11765457 CHEMBL1642586 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O 5 cf_4425 itcm_i_23077 23078 Kaempferol 3-O-α-L-(2'',4''-Di-E-Feruloyl)-Rhamnoside 10952842 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC 5 cf_4426 itcm_i_23078 23079 Pingbeidinoside 102153653 C[C@]1(CC[C@@H](N(C1)C)[C@@](C)([C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@]1(CC[C@@H](N(C1)C)[C@@](C)([C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_4435 itcm_i_23079 23080 Pingbeimine C 21126397 C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O 0 cf_4436 itcm_i_23080 23081 Pingpeimine B 82851-52-3 21121865 1804204 C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@H](C[C@]4([C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@@]6([C@H]5C[C@]4([C@@H]3CN2C1)O)C)O)O)O)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@H](C[C@]4([C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@@]6([C@H]5C[C@]4([C@@H]3CN2C1)O)C)O)O)O)O)(C)O 0 cf_4441 itcm_i_23081 23082 Isorhamnetin-3-O-Neohesperidoside 55033-90-4 11664505 CHEMBL442566 20809543 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O)O 3 cf_4445 TCMID_I_37957 MOL006096 itcm_i_23082 23083 Lathyrol 34420-19-4 | 34420-19-4 5281376 28479022 C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O 0 SMIT00597 cf_4459 TCMID_I_12538 itcm_i_23083 23084 6-Hydroxytremetone 10585660 CHEMBL459267 8882437 CC(=C)[C@H]1CC2=CC(=C(C=C2O1)OC)C(=O)C CC(=C)[C@H]1CC2=CC(=C(C=C2O1)OC)C(=O)C 1 cf_4468 itcm_i_23084 23085 Platyphylline 480-78-4 5281742 2957096 C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C 0 cf_4469 TCMID_I_17532 itcm_i_23085 23086 Elymoclavine 548-43-6 440904 CHEMBL3706997 24271434 CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO 2 cf_4471 TCMID_I_6764 itcm_i_23086 23087 Isopenniclavine 478-92-2 12311156 CN1C[C@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O CN1C[C@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O 2 SMIT16056 cf_4475 TCMID_I_11579 itcm_i_23087 23088 Nilic Acid 71526-30-2 12313370 10755375 C[C@@H]([C@@H](C)O)C(=O)O C[C@@H]([C@@H](C)O)C(=O)O 0 cf_4477 itcm_i_23088 23089 Daucoidin A 6479092 US8420836 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 cf_4482 itcm_i_23089 23090 2-Hydroxyangustidienolide 26906-60-5 101280238 CC(=O)O[C@@H]1[C@@]2(CC3=C(CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O CC(=O)O[C@@H]1[C@@]2(CC3=C(CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O 1 cf_4488 itcm_i_23090 23091 Turgeniifolin B 85165-97-5 14055879 CC(C)CC(=O)O[C@@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O CC(C)CC(=O)O[C@@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O 2 cf_4493 itcm_i_23091 23092 Ostruhol 51900595 C/C=C(/C)\C(=O)O[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O C/C=C(/C)\C(=O)O[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O 3 cf_4495 TCMID_I_16252 itcm_i_23092 23093 Athamantin 1892-56-4 442051 24242727 CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C 2 cf_4496 TCMID_I_1960 itcm_i_23093 23094 24-Methylcholest-5-Enyl-3β-O-Glucopyranoside 12895786 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C 0 cf_4497 itcm_i_23094 23095 1-Hydroxy-2-Carboxy-3-Methoxyanthraquinone 129670276 COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)C(=O)O COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)C(=O)O 2 cf_4503 TCMID_I_9891 itcm_i_23095 23096 1-Methoxy-2-Methoxymethyl-3-Hydroxyanthraquinone 79820-24-9 5319467 CHEMBL3956907 US2014335050 COCC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O COCC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O 2 cf_4508 TCMID_I_13991 | TCMID_I_31561 itcm_i_23096 23097 2-Methyl-1,3,6-Trihydroxyanthraquinone 87686-86-0 5319801 CHEMBL251491 22308688 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O 2 SMIT00952 cf_4510 TCMID_I_14767 MOL006135 itcm_i_23097 23098 2-Methyl-1,3,6-Trihydroxy-9,10-Anthraquinone 3-O-(α-L-Rhamnopyranosyl-(1->2)(6'-Acetyl)-β-D-Glucopyranoside) 87686-87-1 70698136 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O 2 cf_4511 itcm_i_23098 23099 2-Methyl-1,3,6-Trihydroxyanthraquinone 3-O-α-L-Rhamnosyl-(1->2)- β-D-Glucoside 87686-88-2 57335470 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O 2 cf_4512 TCMID_I_14770 MOL006137 itcm_i_23099 23100 2-Methyl-1,3,6-Trihydroxy-9,10-Anthraqui-None-3-O-β-D-Xylosyl-(1->2)-β-D-(6'-O-Acetyl) Glucoside 5319802 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O 2 cf_4513 MOL006138 itcm_i_23100 23101 Munjistin 478-06-8 160476 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O 2 cf_4515 TCMID_I_15068 itcm_i_23101 23102 Pseudopurpurin 476-41-5 | 476-41-5 442765 22565471 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O 2 SMIT01585 cf_4517 TCMID_I_18044 itcm_i_23102 23103 Rubia Akane Ra-I 14390137 CHEMBL1288988 US9452215 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CO C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CO 3 cf_4520 itcm_i_23103 23104 Rubia Akane Ra-Ii 10919757 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)O)C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)O)C)C 3 cf_4521 itcm_i_23104 23105 Rubia Akane Ra-Iii 70840-66-3 14390141 CHEMBL539463 26913941 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CO C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CO 3 cf_4522 itcm_i_23105 23106 Rubia Akane Ra-V 64725-24-2 13361282 CHEMBL404613 22645749 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C 3 cf_4524 itcm_i_23106 23107 Rubia Akane Ra-Vii 10033142 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C 3 cf_4526 itcm_i_23107 23108 Rubia Akane Ra-Ix 15735834 CHEMBL562775 C[C@@H]1C(=O)N2[C@@H](CCC2=O)C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]3CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H](C(=O)N1)N(C3=O)C)OC)C)C)CC6=CC=C(C=C6)OC)C C[C@@H]1C(=O)N2[C@@H](CCC2=O)C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]3CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H](C(=O)N1)N(C3=O)C)OC)C)C)CC6=CC=C(C=C6)OC)C 3 cf_4528 TCMID_I_28000 itcm_i_23108 23109 Rubia Akane Ra-X 10010692 CHEMBL554360 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)O C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)O 3 cf_4529 itcm_i_23109 23110 Rubia Akane Ra-Xi 143277-27-4 14999349 1394660 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)O C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)O 3 cf_4530 TCMID_I_18974 itcm_i_23110 23111 Rubia Akane Ra-Xii 10373581 CHEMBL1288990 12808242 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C 3 cf_4531 itcm_i_23111 23112 Rubiarbonol D 21672546 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)O)C)O)C)C)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)C)O)C)O)C)C)C)O 0 cf_4536 TCMID_I_18998 itcm_i_23112 23113 Rubiprasin A 125263-65-2 21594201 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)O)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)O)C)C 0 cf_4540 TCMID_I_19022 itcm_i_23113 23114 1,3,6-Trihydroxy-2-Methylanthraquinone-3-O-α-Rhamnosyl(1->2)-3'-O-Acetylglucoside 70698079 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O 2 cf_4543 TCMID_I_21779 itcm_i_23114 23115 Xanthopurpurin-3-O-β-D-Glucoside 44575697 CHEMBL483826 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 cf_4544 TCMID_I_22757 itcm_i_23115 23116 Bergaptol 486-60-2 | 486-60-2 5280371 CHEMBL242711 21772602 C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O 3 SMIT00617 cf_4550 TCMID_I_2310 itcm_i_23116 23117 (-)-Bonyl Ferulate 51520862 C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC 1 cf_4551 itcm_i_23117 23118 Demethylfuropinrin 5316520 CHEMBL1734870 22792615 CC(C)(C=C)C1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2 CC(C)(C=C)C1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2 3 cf_4552 TCMID_I_5079 MOL011969 itcm_i_23118 23119 14-Methyl Hexadecanoic Acid 92223663 CC[C@@H](C)CCCCCCCCCCCCC(=O)O CC[C@@H](C)CCCCCCCCCCCCC(=O)O 0 cf_4558 itcm_i_23119 23120 14-Methyl Hexadecanoic Acid Methyl Ester 92223666 CC[C@@H](C)CCCCCCCCCCCCC(=O)OC CC[C@@H](C)CCCCCCCCCCCCC(=O)OC 0 cf_4559 itcm_i_23120 23121 12-Methyl Tetradecanoic Acid 5746-58-7 16048574 CC[C@H](C)CCCCCCCCCCC(=O)O CC[C@H](C)CCCCCCCCCCC(=O)O 0 cf_4560 itcm_i_23121 23122 Notopterol 86312209 CC(=C[C@H](C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C CC(=C[C@H](C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C 3 cf_4562 itcm_i_23122 23123 Notoptol 88206-49-9 5320228 19294850 C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C/C=C/C(C)(C)O C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C/C=C/C(C)(C)O 3 SMIT00836 cf_4563 TCMID_I_15835 itcm_i_23123 23124 Osthenol 484-14-0 5320318 CHEMBL350475 27527830 CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C 2 SMIT17020 cf_4565 TCMID_I_16246 itcm_i_23124 23125 Macrophylloside C 10715753 CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 1 cf_4572 TCMID_I_13316 itcm_i_23125 23126 Macrophylloside D 10745406 27774729 CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C 1 SMIT16399 cf_4573 TCMID_I_13317 itcm_i_23126 23127 Qinjiaoamide 876946-74-6 71405639 CCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C1=CC=CC=C1C(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)C1=CC=CC=C1C(=O)O 1 cf_4576 itcm_i_23127 23128 Disinomenine 25150829 CHEMBL255668 CN1CC[C@]23CC(=O)C(=C[C@@H]2[C@H]1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5C[C@@H]7[C@@H]8[C@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC CN1CC[C@]23CC(=O)C(=C[C@@H]2[C@H]1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5C[C@@H]7[C@@H]8[C@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC 2 cf_4579 itcm_i_23128 23129 Isosinomenine 510-42-9 15976471 24593266 CN1CC[C@]23C=C(C(=O)C[C@@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CC[C@]23C=C(C(=O)C[C@@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC 1 cf_4580 itcm_i_23129 23130 Michelalbine 3175-84-6 10378981 C1CN[C@@H]2[C@@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O C1CN[C@@H]2[C@@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O 2 cf_4581 TCMID_I_14819 itcm_i_23130 23131 Sictine 8016594 1957677 COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC 2 cf_4583 itcm_i_23131 23132 Sinomenine 1403661 CHEMBL248095 CN1CC[C@]23CC(=O)C(=C[C@@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CC[C@]23CC(=O)C(=C[C@@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC 1 cf_4584 itcm_i_23132 23133 Tuduranine 517-97-5 363262 US8557837 COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC 2 cf_4585 TCMID_I_22084 itcm_i_23133 23134 Olean-12-Ene-3α,16β-Diol 21594112 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O 0 cf_4586 TCMID_I_16029 | TCMID_I_31750 itcm_i_23134 23135 Urs-12-Ene-3α,16β-Diol 21669101 C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C 0 cf_4587 TCMID_I_22249 | TCMID_I_32179 itcm_i_23135 23136 Diayangambin 21453-68-9 | 21453-68-9 167452 12494343 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2 SMIT00438 cf_4593 TCMID_I_5377 itcm_i_23136 23137 Sesartemin 77394-27-5 342737 CHEMBL1980572 28065397 COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)OC 2 SMIT17684 cf_4599 TCMID_I_19768 itcm_i_23137 23138 Celogemide A 11263281 CHEMBL502087 15387679 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)N[C@@H](CCCCN)C(=O)O)CO)CC7=CC=CC=C7 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)N[C@@H](CCCCN)C(=O)O)CO)CC7=CC=CC=C7 4 cf_4600 TCMID_I_3384 | TCMID_I_28185 itcm_i_23138 23139 Lyciumin A Methylate 44584330 CHEMBL478537 29425591 CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO 3 cf_4601 TCMID_I_13172 itcm_i_23139 23140 Lyciumin C Methylate 44584331 CHEMBL505660 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO)CC7=CC=CC=C7 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO)CC7=CC=CC=C7 4 cf_4602 TCMID_I_13173 itcm_i_23140 23141 3,6-Di-O-Galloylglucose 44421782 CHEMBL224536 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O 2 cf_4605 itcm_i_23141 23142 Bicyclogermacrene 13894537 CHEMBL509566 20645733 C/C/1=C\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C C/C/1=C\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C 0 cf_4609 TCMID_I_2352 itcm_i_23142 23143 γ-Cadinene 483-74-9 6432404 19198947 CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C 0 cf_4611 MOL000489 itcm_i_23143 23144 δ-Cadinol,δ-Cadinene 483-76-1 441005 CHEMBL445759 22799105 CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C 0 SMIT19047 cf_4612 TCMID_I_26855 | TCMID_I_28252 | TCMID_I_33031 | TCMID_I_35267 | TCMID_I_42323 | TCMID_I_43177 MOL000615 itcm_i_23144 23145 Dibutyl Oxalate 2050-60-4 16306 CHEMBL3185643 24226993 CCCCOC(=O)C(=O)OCCCC CCCCOC(=O)C(=O)OCCCC 0 SMIT15024 cf_4618 TCMID_I_5402 | TCMID_I_30899 itcm_i_23145 23146 (9R,10S)-Epoxyheptadecan-4,6-Diyn-3-One 681238-01-7 11777402 CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CC CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)CC 0 cf_4621 itcm_i_23146 23147 Ginsenol 117591-80-7 3082861 CHEMBL470270 3240469 C[C@]12CCC[C@@]3([C@]1(CC([C@@H]3CC2)(C)C)O)C C[C@]12CCC[C@@]3([C@]1(CC([C@@H]3CC2)(C)C)O)C 0 SMIT15558 cf_4622 TCMID_I_8408 itcm_i_23147 23148 Ginsenoside Ia 118721996 CHEMBL3357160 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C 0 cf_4626 itcm_i_23148 23149 Ginsenoside Ic 147419-93-0 91895489 25095371 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5C(=C)CCC=C(C)C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5C(=C)CCC=C(C)C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 cf_4628 itcm_i_23149 23150 Ginsenoside Rg2 124893126 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 cf_4644 itcm_i_23150 23151 20(S)-Ginsenoside Rg3 124918762 CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C 0 cf_4645 itcm_i_23151 23152 Ginsenoyne E 101341426 CCCCCCC[C@@H]1[C@@H](O1)CC#CC#CC(=O)C=C CCCCCCC[C@@H]1[C@@H](O1)CC#CC#CC(=O)C=C 0 cf_4659 itcm_i_23152 23153 Ginsinsene 21574489 C[C@@H]1CC[C@H]2C3=C(CC[C@@]13CC2(C)C)C C[C@@H]1CC[C@H]2C3=C(CC[C@@]13CC2(C)C)C 0 cf_4660 itcm_i_23153 23154 Isocitric Acid C 6061-97-8 5318532 CHEMBL390356 12007799 C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O 0 cf_4665 itcm_i_23154 23155 α-Muurolene 17627-24-6 12306049 20801466 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C 0 cf_4672 MOL003126 itcm_i_23155 23156 Notoginsenoside R4 101105174 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C 0 cf_4677 itcm_i_23156 23157 Paginsene 21574488 C[C@@H]1CC[C@@H]2[C@]13CCC(=C3CC2(C)C)C C[C@@H]1CC[C@@H]2[C@]13CCC(=C3CC2(C)C)C 0 cf_4680 itcm_i_23157 23158 β-Pasinsene 23242103 C[C@]12CCCC(=C)[C@]13CC([C@@H]3CC2)(C)C C[C@]12CCCC(=C)[C@]13CC([C@@H]3CC2)(C)C 0 cf_4683 TCMID_I_28084 MOL005964 itcm_i_23158 23159 α-Pasinsene 91748736 CC1=CCC[C@]2([C@@]13CC([C@@H]3CC2)(C)C)C CC1=CCC[C@]2([C@@]13CC([C@@H]3CC2)(C)C)C 0 cf_4684 itcm_i_23159 23160 Paxacol 106828-96-0 129429 22382419 CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O 0 SMIT17095 cf_4685 TCMID_I_16581 itcm_i_23160 23161 Paxatriol 12313935 CHEMBL487293 US2012252768 C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C 0 cf_4687 itcm_i_23161 23162 Paxene 21574487 CC(=C)[C@@]12CC([C@@H]1CC[C@@]2(C)C=C)(C)C CC(=C)[C@@]12CC([C@@H]1CC[C@@]2(C)C=C)(C)C 0 cf_4688 itcm_i_23162 23163 Paxydol 95790149 CCCCCCC[C@@H]1[C@@H](O1)CC#CC#C[C@@H](C=C)O CCCCCCC[C@@H]1[C@@H](O1)CC#CC#C[C@@H](C=C)O 0 cf_4689 itcm_i_23163 23164 Paxytriol 87005-03-6 11108666 20979613 CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O 0 SMIT01552 cf_4690 itcm_i_23164 23165 Protopaxatriol 124910507 CC(=CCC[C@](C)([C@@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C CC(=CCC[C@](C)([C@@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C 0 cf_4692 itcm_i_23165 23166 α-Selinene 11052745 18658271 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CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C(=O)C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C(=O)C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 cf_4713 itcm_i_23174 23175 Pasenoside 31512-06-8 9986191 CHEMBL500233 7431024 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 cf_4715 TCMID_I_16576 | TCMID_I_25178 itcm_i_23175 23176 3-O-α-L-Arabinopyranosyl Oleanolic Acid 28-O-β-D-Glucopyranosyl-(1->6)-β-D-Glucopyranoside 101623719 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O 0 cf_4716 itcm_i_23176 23177 Cauloside C 13878151 CHEMBL537960 10900510 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 cf_4717 TCMID_I_3342 itcm_i_23177 23178 Hederagenin-3-O-α-L-Arabinopyranosyl-28-O-β-D-Glucopyranosyl(1->6)-β-D-Glucopyranoside 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Hederagenin-3-O-α-L-Rhamnopyranosyl-(1->2)-α-L-Arabinopyranosyl-28-O-β-D-Glucopyranoside 101529182 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O 0 cf_4722 itcm_i_23181 23182 Hederagenin-3-O-α-L-Rhamnopyranosyl-(1->2)-α-L-Arabinopyranosyl-28-O-β-D-Xylopyranosyl-(1->6)-β-D-Glucopyranoside 21629977 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 cf_4724 itcm_i_23182 23183 Oleanolic Acid 3-O-α-L-Rhamnopyranosyl(1->2)-α-L-Arabinopyransyl-28-O-β-D-Glucopyranosyl(1->6)-β-D-Glucopyranoside 21629979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 cf_4727 itcm_i_23183 23184 Secoxyloganin 38353347 COC(=O)C1=CO[C@@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C1=CO[C@@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 cf_4731 itcm_i_23184 23185 Vogeloside 14192589 CO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 cf_4732 itcm_i_23185 23186 Bartsioside 10359257 CHEMBL3622807 US7776915 C1C=C([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C1C=C([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 0 cf_4735 itcm_i_23186 23187 Bicyclo[2,2,2]Oct-5-En-2-Ol 21675470 C1C[C@H]2C=C[C@@H]1C[C@H]2O C1C[C@H]2C=C[C@@H]1C[C@H]2O 0 cf_4736 MOL008853 itcm_i_23187 23188 Boschloside 72963-55-4 155942 CHEMBL3622813 24547772 C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 cf_4739 TCMID_I_2564 itcm_i_23188 23189 Cistachlorin 44205315 C1CO[C@H]2[C@H]3[C@@H]1C[C@H]([C@]3(CO2)O)Cl C1CO[C@H]2[C@H]3[C@@H]1C[C@H]([C@]3(CO2)O)Cl 0 cf_4740 itcm_i_23189 23190 Cistanoside B 122406496 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 cf_4742 itcm_i_23190 23191 Decaffeoylacteoside 11754080 CHEMBL1779146 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O 1 cf_4749 itcm_i_23191 23192 Gluroside 21633106 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 cf_4756 itcm_i_23192 23193 8-Hydroxygeraniol-1-β-D-Glucopyranoside 14729929 C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC/C=C(\C)/CO C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC/C=C(\C)/CO 0 cf_4757 itcm_i_23193 23194 2-Nocosanone 17600-99-6 547858 19346242 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C 0 SMIT16879 cf_4762 TCMID_I_15660 itcm_i_23194 23195 Osmanthuside B 94492-23-6 10438425 CHEMBL448999 11410017 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O 2 SMIT17018 cf_4763 TCMID_I_16241 | TCMID_I_38297 itcm_i_23195 23196 Tubuloside A 112516-05-9 21637830 8996643 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 cf_4767 TCMID_I_22077 itcm_i_23196 23197 Tubuloside B 112516-04-8 9831166 24531006 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O 2 cf_4768 itcm_i_23197 23198 Cinmyl Acetate 77134-01-1 5315912 CC(=O)OC/C=C\C1=CC=CC=C1 CC(=O)OC/C=C\C1=CC=CC=C1 1 SMIT01336 cf_4770 TCMID_I_28562 itcm_i_23198 23199 Procyanidin B5 12798-57-1 124017 CHEMBL506487 23349790 C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 cf_4772 TCMID_I_17874 itcm_i_23199 23200 Procyanidin B7 12798-59-3 13990893 24297667 C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 cf_4773 itcm_i_23200 23201 1-Acetyl-4-Isopropenyl Cyclopentene 85031-78-3 45085864 CC(=C)[C@H]1CC=C(C1)C(=O)C CC(=C)[C@H]1CC=C(C1)C(=O)C 0 cf_4775 MOL001209 itcm_i_23201 23202 Nopinone 38651-65-9 10313167 CHEMBL3782017 19216500 CC1([C@H]2CCC(=O)[C@@H]1C2)C CC1([C@H]2CCC(=O)[C@@H]1C2)C 0 SMIT16895 cf_4784 itcm_i_23202 23203 Phellandral 23963-70-4 11842593 CC(C)[C@H]1CCC(=CC1)C=O CC(C)[C@H]1CCC(=CC1)C=O 0 cf_4785 MOL001210 itcm_i_23203 23204 3,6,6-Trimethyl Norpin-2-One 93514182 C[C@@H]1CCC[C@@H](C1=O)C(C)(C)C C[C@@H]1CCC[C@@H](C1=O)C(C)(C)C 0 cf_4786 itcm_i_23204 23205 Di-O-Methyltetrahydrofuriguaiacin B 21722900 CHEMBL3104952 C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 cf_4789 itcm_i_23205 23206 Machilin D 904797 CHEMBL185692 15482936 C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O)OC C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O)OC 2 cf_4790 itcm_i_23206 23207 Massantin A 88497-87-4 15605952 23126204 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C 4 cf_4791 TCMID_I_13467 itcm_i_23207 23208 Massantin B 88497-88-5 10439828 CHEMBL461308 15742809 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C 4 cf_4792 TCMID_I_13468 itcm_i_23208 23209 Saucerneol D 10030106 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C 3 cf_4797 itcm_i_23209 23210 Saucerneol E 10459397 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)O)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)O)O)OC)C 3 cf_4798 itcm_i_23210 23211 Saucerneol Methyl Ether 122412476 CHEMBL3105545 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)O[C@H](C)[C@H](C4=CC(=C(C=C4)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)O[C@H](C)[C@H](C4=CC(=C(C=C4)OC)OC)O)OC)C 3 cf_4799 itcm_i_23211 23212 Saucernetin 83377-13-3 443018 CHEMBL57542 13679100 C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT17606 cf_4800 TCMID_I_19389 itcm_i_23212 23213 Sauristolactam 128533-02-8 131002 CHEMBL512443 15015297 CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C1=O 3 SMIT17610 cf_4804 TCMID_I_19402 itcm_i_23213 23214 Saururin A 10473570 CHEMBL3104943 C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC4=C(C=C3O)OCO4 C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC4=C(C=C3O)OCO4 2 cf_4805 itcm_i_23214 23215 Sanleng Acid 71573597 CCCCCCCC[C@@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O CCCCCCCC[C@@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O 0 cf_4809 itcm_i_23215 23216 Cyclododecanone 830-13-7 13246 CHEMBL1883853 18318542 C1CCCCCC(=O)CCCCC1 C1CCCCCC(=O)CCCCC1 0 SMIT14847 cf_4813 TCMID_I_4488 itcm_i_23216 23217 Cyperene 2387-78-2 | 2387-78-2 12308843 26125546 C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)C C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)C 0 SMIT00020 cf_4814 itcm_i_23217 23218 3-O-[β-D-Glucopyranosyl(1->6)-β-D-Glucopyranosyl]-20-O-β-D-Glucopyranosyl-3β,12β,20(S)-Trihydroxydammar-24-Ene 10605887 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 cf_4822 TCMID_I_27431 itcm_i_23218 23219 1-Methyl-4-Isoallyl-Cyclohexane 5319687 US7125589 C/C=C/C1CCC(CC1)C C/C=C/C1CCC(CC1)C 0 SMIT01023 cf_4824 TCMID_I_14520 itcm_i_23219 23220 Notoginsenoside B 101704407 CC(=C)C(=O)CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC(=C)C(=O)CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 cf_4826 TCMID_I_29819 itcm_i_23220 23221 Notoginsenoside R2 948046-15-9 16757287 28861969 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C 0 cf_4837 itcm_i_23221 23222 Notoginsenoside R3 73351440 CHEMBL2368594 8124758 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 cf_4838 itcm_i_23222 23223 Notoginsenoside R6 101170141 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 cf_4839 TCMID_I_27859 itcm_i_23223 23224 2,2,2-Triethoxyl-Ethanol 949886-09-3 5322034 US2009162459 CCOC(CO)(OCC)OCC CCOC(CO)(OCC)OCC 0 SMIT01141 cf_4849 TCMID_I_21612 MOL002326 itcm_i_23224 23225 Albanol A 87085-00-5 441780 28521570 CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 5 cf_4852 TCMID_I_28247 itcm_i_23225 23226 6-Hydroxycoumarin 939-19-5 13650 CHEMBL150372 22867432 C1=CC=C2C(=C1)C=C(C(=O)O2)O C1=CC=C2C(=C1)C=C(C(=O)O2)O 2 SMIT15826 cf_4858 TCMID_I_9941 itcm_i_23226 23227 Maclurin 12773960 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 cf_4863 itcm_i_23227 23228 Methyl Salicylate 23843929 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 cf_4864 itcm_i_23228 23229 Alboctalol 62394-00-7 10696347 26188915 C1[C@@H]([C@@H]([C@@H](C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O C1[C@@H]([C@@H]([C@@H](C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O 4 cf_4876 itcm_i_23229 23230 Calystegine B2 10313337 CHEMBL3233944 C1C[C@]2([C@@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O C1C[C@]2([C@@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O 0 cf_4877 itcm_i_23230 23231 Cyclomorusin 92471957 CC(=C[C@H]1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C CC(=C[C@H]1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C 3 cf_4878 itcm_i_23231 23232 Cyclomulberrin 124350925 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)O[C@H]3C=C(C)C)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)O[C@H]3C=C(C)C)C 3 cf_4879 itcm_i_23232 23233 Dihydromorin 18422-83-8 5458714 CHEMBL463453 26834825 C1=CC(=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC(=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT01381 cf_4882 TCMID_I_5678 itcm_i_23233 23234 Maclurin 5317441 C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 0 cf_4884 itcm_i_23234 23235 Morin 69567-10-8 92381 CHEMBL75971 3169233 CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O 0 SMIT16583 cf_4885 TCMID_I_14283 itcm_i_23235 23236 Stachyose 69065-16-3 5281724 21246822 CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C CC(=CCC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)C 2 SMIT17303 cf_4887 TCMID_I_17827 itcm_i_23236 23237 Sophoradin 23057-54-7 5321393 3220178 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)C 2 SMIT02668 cf_4893 TCMID_I_20066 itcm_i_23237 23238 Sophoranochromene 23057-59-2 5321396 CHEMBL3393209 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C 2 cf_4895 itcm_i_23238 23239 Wistariasapogenol A 21594208 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O 0 cf_4897 itcm_i_23239 23240 Osajin 482-53-1 95168 CHEMBL238188 19624015 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C 3 cf_4898 TCMID_I_16238 itcm_i_23240 23241 9,12-Octadecadiel 5463066 27631524 CCCCC/C=C\C/C=C\CCCCCCCC=O CCCCC/C=C\C/C=C\CCCCCCCC=O 0 cf_4904 TCMID_I_41546 itcm_i_23241 23242 (24S)-Methyl Cholestanol 6538/2/9 5283641 12118511 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_4915 itcm_i_23242 23243 (24S)-Methyl Cholest-8(14)-Enol 632-32-6 5283658 16658684 C[C@H](CC[C@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O C[C@H](CC[C@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O 0 cf_4917 itcm_i_23243 23244 Dehydroeburiconic Acid 24202864 15072595 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 cf_4920 itcm_i_23244 23245 Eburical 35241-57-7 101596831 CC(C)C(=C)CC[C@@H](C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(C)C(=C)CC[C@@H](C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 cf_4921 TCMID_I_6671 itcm_i_23245 23246 Eburicodiol 35241-56-6 51039599 CHEMBL1765431 CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 cf_4922 TCMID_I_6672 itcm_i_23246 23247 Eburicyl Acetate 17837-80-8 101282024 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C 0 cf_4923 itcm_i_23247 23248 Fomefficinic Acid A 11431307 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 cf_4925 TCMID_I_25948 itcm_i_23248 23249 Fomefficinic Acid B 11179204 CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O 0 cf_4926 TCMID_I_7856 itcm_i_23249 23250 Fomefficinic Acid D 11294682 CHEMBL483426 CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 cf_4927 TCMID_I_7857 itcm_i_23250 23251 Fomefficinic Acid E 11489359 CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)O 0 cf_4928 TCMID_I_7858 itcm_i_23251 23252 Officilic Acid 10577334 19182411 C[C@]12CCCC([C@@H]1CC(=O)[C@]34[C@@H]2C(=O)O[C@@]5(O3)C[C@@H]6[C@](CCCC6(C)C)([C@H]([C@@H]5CC4)C(=O)O)C)(C)C C[C@]12CCCC([C@@H]1CC(=O)[C@]34[C@@H]2C(=O)O[C@@]5(O3)C[C@@H]6[C@](CCCC6(C)C)([C@H]([C@@H]5CC4)C(=O)O)C)(C)C 0 cf_4929 TCMID_I_16003 itcm_i_23252 23253 3α-Sulfurenic Acid 11294714 CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O 0 SMIT18812 cf_4930 itcm_i_23253 23254 3β-Sulphurenic Acid 1260-08-8 20055038 CHEMBL519030 17764065 CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O 0 cf_4931 TCMID_I_25237 itcm_i_23254 23255 Benzyl Cinmate 103-41-3 5273469 CHEMBL361197 20127322 C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2 2 cf_4935 TCMID_I_2282 MOL003788 itcm_i_23255 23256 Cornusiin G 16133860 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)OC8=C(C(=C(C(=C8)O)O)O)C(=O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)OC8=C(C(=C(C(=C8)O)O)O)C(=O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O cf_4939 itcm_i_23256 23257 Dehydromorroniaglycone 131636889 26626246 C[C@H]1[C@@H]2[C@@H]3C[C@H](O1)O[C@H]2OC=C3C(=O)OC C[C@H]1[C@@H]2[C@@H]3C[C@H](O1)O[C@H]2OC=C3C(=O)OC 0 cf_4940 itcm_i_23257 23258 2,3-Di-O-Galloyl-D-Glucose 471118 CHEMBL518217 24793101 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O 2 cf_4941 MOL002305 itcm_i_23258 23259 4-Methoxy-1,2-Benzodioxole 562-74-3 5319407 COC1=CC=CC2=C1COO2 COC1=CC=CC2=C1COO2 1 SMIT01090 cf_4945 TCMID_I_13842 MOL005492 itcm_i_23259 23260 7-O-Methyl Morroniside 119943-46-3 49862810 CHEMBL1209872 21982433 C[C@H]1[C@@H]2[C@H](C[C@@H](O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC C[C@H]1[C@@H]2[C@H](C[C@@H](O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC 0 cf_4946 itcm_i_23260 23261 Acinospesigenin A 10052734 CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C 0 cf_4950 MOL003838 itcm_i_23261 23262 Acinospesigenin B 11005954 CHEMBL509928 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC 0 cf_4951 itcm_i_23262 23263 Acinospesigenin C 11763315 CHEMBL455058 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)O)[C@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)O)[C@H]2C1)C)C(=O)O)C(=O)OC 0 cf_4952 itcm_i_23263 23264 Esculentoside A 11657924 CHEMBL237885 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 cf_4954 TCMID_I_29178 itcm_i_23264 23265 Esculentoside D 89808-50-4 102004522 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 cf_4957 itcm_i_23265 23266 Jaligonic Acid 51776-39-7 99610 4761748 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O 0 cf_4961 TCMID_I_11809 | TCMID_I_24116 MOL003794 itcm_i_23266 23267 2'-Acetylangelicin 185312-01-0 5315489 CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3 3 cf_4963 TCMID_I_316 MOL003593 itcm_i_23267 23268 Cnidiadin 41137-88-6 101937463 15824923 CC(C)C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(C)C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 cf_4965 TCMID_I_3854 itcm_i_23268 23269 3'-Isobutyryloxy-O-Acetyl-2',3'-Dihydro-Oroselol 24721555 CC(C)C(=O)O[C@@H]1[C@@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C CC(C)C(=O)O[C@@H]1[C@@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C 2 cf_4968 itcm_i_23269 23270 Umtatin 25068180 CC(=C)[C@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO CC(=C)[C@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO 2 cf_4973 itcm_i_23270 23271 Belamcandal 138501-57-2 6398574 CC(=CCCC(=C)/C=C/C=C(/COC(=O)C)\[C@@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C CC(=CCCC(=C)/C=C/C=C(/COC(=O)C)\[C@@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)C 0 SMIT00540 cf_4975 itcm_i_23271 23272 Belamcandol B 10382131 CCCC/C=C/CCCCCCCCCC1=CC(=CC(=C1)OC)O CCCC/C=C/CCCCCCCCCC1=CC(=CC(=C1)OC)O 1 cf_4977 itcm_i_23272 23273 Irigenin 548-76-5 | 548-76-5 5464170 CHEMBL487013 22627971 COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O 3 SMIT00189 cf_4982 TCMID_I_11151 itcm_i_23273 23274 Tectorigenin 548-77-6 | 548-77-6 5281811 CHEMBL242740 22627971 COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O 3 SMIT00190 cf_4991 TCMID_I_20885 | TCMID_I_38553 itcm_i_23274 23275 5,6,7,4'-Tetrahydroxy-8-Methoxyisoflavone 44257374 US2009221690 COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O 3 SMIT17911 cf_4993 TCMID_I_21114 itcm_i_23275 23276 23-O-Acetylshengmanol 3-O-α-L-Arabinopyranoside 124485202 C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O 0 cf_5025 itcm_i_23276 23277 Cimigenol 3779-59-7 16020000 17266751 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O 0 cf_5028 TCMID_I_3658 itcm_i_23277 23278 Cimiaceroside B 21591252 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O 0 cf_5033 itcm_i_23278 23279 (5S)-5-Acetoxy-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One 56654216 CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC 2 cf_5038 TCMID_I_29043 itcm_i_23279 23280 6-Acetyl Gingerol 91715794 CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)OC(=O)C CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)OC(=O)C 1 cf_5040 TCMID_I_28420 | TCMID_I_28487 | TCMID_I_30287 itcm_i_23280 23281 2-Caraneol 5561-13-7 11040909 C[C@H]1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C C[C@H]1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C 0 cf_5042 itcm_i_23281 23282 3-Caraneol 4017-79-2 14165103 20564496 C[C@]1(CC[C@@H]2[C@H](C1)C2(C)C)O C[C@]1(CC[C@@H]2[C@H](C1)C2(C)C)O 0 cf_5043 itcm_i_23282 23283 Citronellyl Acetate 20425-54-1 6708682 17880741 C[C@H](CCC=C(C)C)CCOC(=O)C C[C@H](CCC=C(C)C)CCOC(=O)C 0 cf_5044 MOL004661 itcm_i_23283 23284 6-Dehydrogingerdione 22321203 CHEMBL555195 20564496 CCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O CCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O 1 cf_5045 TCMID_I_4920 itcm_i_23284 23285 10-Dehydrogingerdione 22608831 CCCCCCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O CCCCCCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O 1 cf_5046 itcm_i_23285 23286 (3S,5S)-3,5-Diacetoxy-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptane 643557 15110695 CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C 2 cf_5047 TCMID_I_28869 itcm_i_23286 23287 Diethyl Sulfide 352-93-2 9609 CHEMBL117181 22845464 CCSCC CCSCC 0 cf_5048 TCMID_I_5502 itcm_i_23287 23288 (3R,5S)-3,5-Dihydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-7-(4-Hydroxy-3-Methoxyphenyl)Heptane 145888-84-2 126887 CHEMBL518528 1469612 COC1=CC(=CC(=C1O)OC)CC[C@@H](C[C@H](CCC2=CC(=C(C=C2)O)OC)O)O COC1=CC(=CC(=C1O)OC)CC[C@@H](C[C@H](CCC2=CC(=C(C=C2)O)OC)O)O 2 cf_5049 itcm_i_23288 23289 1,5-Epoxy-3-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-7-(4-Hydroxy-3-Methoxyphenyl)Heptane 21577375 COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)OC)O COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)OC)O 2 cf_5050 TCMID_I_27741 itcm_i_23289 23290 β-Fenchene 21593527 CC1(C[C@@H]2C[C@H]1CC2=C)C CC1(C[C@@H]2C[C@H]1CC2=C)C 0 cf_5054 itcm_i_23290 23291 Galanolactone 115753-79-2 11141699 16187193 C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C 0 SMIT15437 cf_5056 TCMID_I_8081 itcm_i_23291 23292 [6]-Gingediacetate 124356390 CCCCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C CCCCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C 1 cf_5057 TCMID_I_29820 itcm_i_23292 23293 Glyoxal 107-22-2 7860 CHEMBL1606435 28760545 C(=O)C=O C(=O)C=O 0 SMIT15657 cf_5061 TCMID_I_8848 itcm_i_23293 23294 5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)-7-(3,4-Dihydroxy-5-Methoxyphenyl)Heptan-3-One 129864114 COC1=CC(=CC(=C1O)O)CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O COC1=CC(=CC(=C1O)O)CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O 2 cf_5064 itcm_i_23294 23295 1-(4-Hydroxy-3-Methoxyphenyl)-3,5-Diacetoxyoctane 124356384 CCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C CCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C 1 cf_5066 itcm_i_23295 23296 1-(4-Hydroxy-3-Methoxyphenyl)Propan-1,2-Diol 1280602-81-4 102004633 C[C@H]([C@H](C1=CC(=C(C=C1)O)OC)O)O C[C@H]([C@H](C1=CC(=C(C=C1)O)OC)O)O 1 cf_5068 itcm_i_23296 23297 δ1(7)-Menthene 1124-24-9 517973 US8435968 CC(C)C1CCC(=C)CC1 CC(C)C1CCC(=C)CC1 0 SMIT19331 cf_5070 TCMID_I_31507 itcm_i_23297 23298 6-Methylgingediacetate 124356392 CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C 1 cf_5073 itcm_i_23298 23299 Methylglyoxal 78-98-8 880 CHEMBL170721 28760545 CC(=O)C=O CC(=O)C=O 0 SMIT16634 cf_5075 TCMID_I_14467 itcm_i_23299 23300 4-Methyl-1-(1-Methylethyl)-3-Cyclohexen-1-Ol-Acetate 76967898 CC1=CC[C@@](CC1)(C(C)C)OC(=O)C CC1=CC[C@@](CC1)(C(C)C)OC(=O)C 0 cf_5077 itcm_i_23300 23301 Perilal 22451-50-9 527108 US2008008809 CC(=C)C1CCC(CC1)C=O CC(=C)C1CCC(CC1)C=O 0 SMIT17144 cf_5082 TCMID_I_16913 itcm_i_23301 23302 Pipecolic Acid 3105-95-1 439227 CHEMBL322883 28347340 C1CCN[C@@H](C1)C(=O)O C1CCN[C@@H](C1)C(=O)O 0 cf_5083 TCMID_I_23758 itcm_i_23302 23303 Propioldehyde 123-38-6 527 CHEMBL275626 25014914 CCC=O CCC=O 0 SMIT17326 cf_5085 TCMID_I_17916 | TCMID_I_33163 itcm_i_23303 23304 Tricyclene 98053917 CC1(C2C[C@H]3C1([C@@H]3C2)C)C CC1(C2C[C@H]3C1([C@@H]3C2)C)C 0 cf_5087 itcm_i_23304 23305 Zorene 41929-05-9 12447838 C[C@@H]1CCC(=C2[C@@H]1CCC(=C2)C)C(C)C C[C@@H]1CCC(=C2[C@@H]1CCC(=C2)C)C(C)C 0 cf_5089 itcm_i_23305 23306 Desacetoxymatricarin 17946-87-1 167683 CHEMBL517040 21995805 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 0 cf_5091 TCMID_I_5235 itcm_i_23306 23307 Santin 27782-63-4 5281695 CHEMBL161957 22495350 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC 3 cf_5094 TCMID_I_19297 itcm_i_23307 23308 Dendrine 2115-91-5 442523 29490142 CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C 0 cf_5098 TCMID_I_5107 itcm_i_23308 23309 Pelletierine 2858-66-4 3034881 14032282 CC(=O)C[C@H]1CCCCN1 CC(=O)C[C@H]1CCCCN1 0 cf_5100 itcm_i_23309 23310 Tetrameric Gallic Acid 155144-63-1 5281711 8087436 C1=C2C(=C(C(=C1O)O)O)C3=C4C5=C(C(=C3OC2=O)O)OC(=O)C6=C7C8=C(C(=C(C=C8C(=O)OC7=C(C(=C65)OC4=O)O)O)O)O C1=C2C(=C(C(=C1O)O)O)C3=C4C5=C(C(=C3OC2=O)O)OC(=O)C6=C7C8=C(C(=C(C=C8C(=O)OC7=C(C(=C65)OC4=O)O)O)O)O 8 cf_5106 itcm_i_23310 23311 7-Methyl-1,4,5-Trihydroxy-phthalene-4-O-(6'-O-β-Xylopyranosyl)-β-Glucopyranoside 100937817 CC1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O CC1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O 2 cf_5109 itcm_i_23311 23312 Isosilybin A 142796-21-2 11059920 CHEMBL592676 19934397 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 cf_5110 TCMID_I_11711 itcm_i_23312 23313 Isosilybin B 142796-22-3 10885340 CHEMBL3542340 19934397 COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 cf_5111 TCMID_I_11712 itcm_i_23313 23314 Silandrin 70815-32-6 | 70815-32-6 441663 26429716 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O 3 SMIT00697 cf_5115 TCMID_I_19877 itcm_i_23314 23315 Silybin B 142797-34-0 1548994 CHEMBL592675 COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT17713 cf_5117 TCMID_I_19880 itcm_i_23315 23316 Cucurbitacin B 6199-67-3 5281316 CHEMBL508185 27145940 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O 0 cf_5122 TCMID_I_33192 | TCMID_I_4316 itcm_i_23316 23317 Lucyin 21125937 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)C)(C)C=O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)C)(C)C=O)O 0 cf_5123 itcm_i_23317 23318 Lucyoside R 21155826 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C 0 cf_5124 itcm_i_23318 23319 Pegaline 4382-31-4 11019002 C1CN[C@@H](C[C@H]1O)C(=O)O C1CN[C@@H](C[C@H]1O)C(=O)O 0 cf_5128 itcm_i_23319 23320 Brasilin 474-07-7 73384 CHEMBL598951 9865384 C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O 2 cf_5130 TCMID_I_2594 | TCMID_I_23137 itcm_i_23320 23321 3'-Deoxy-4-O-Methylsappanol 112408-68-1 13846680 CHEMBL518739 23154842 CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O 2 cf_5131 itcm_i_23321 23322 3'-Deoxysappanol 13846660 CHEMBL1916184 21853494 C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O 2 cf_5132 TCMID_I_5210 itcm_i_23322 23323 3-Deoxysappanone B 91825567 C1[C@H](C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O C1[C@H](C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O 2 cf_5133 itcm_i_23323 23324 Hematein 6604668 C1C2=CC(=O)C(=CC2=C3[C@@]1(COC4=C3C=CC(=C4O)O)O)O C1C2=CC(=O)C(=CC2=C3[C@@]1(COC4=C3C=CC(=C4O)O)O)O 1 cf_5134 itcm_i_23324 23325 7-Hydroxy-3-(4'-Hydroxybenzylidene)-Chroman-4-One 110064-50-1 44443280 CHEMBL250414 C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=C3)O C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=C3)O 2 cf_5135 itcm_i_23325 23326 2'-Methoxy-3,4,4'-Trihydroxychalcone 94344-54-4 5319493 CHEMBL476986 25760294 COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O 2 cf_5136 TCMID_I_23091 itcm_i_23326 23327 3'-O-Methylbrazilin 13846641 CHEMBL2207721 18794793 COC1=C(C=C2[C@@H]3C4=C(C=C(C=C4)O)OC[C@@]3(CC2=C1)O)O COC1=C(C=C2[C@@H]3C4=C(C=C(C=C4)O)OC[C@@]3(CC2=C1)O)O 2 cf_5137 TCMID_I_14152 itcm_i_23327 23328 3'-O-Methyl Episappanol 13846640 COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@H]2O)C=CC(=C3)O)O)O COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@H]2O)C=CC(=C3)O)O)O 2 cf_5138 TCMID_I_14395 | TCMID_I_14396 itcm_i_23328 23329 4-O-Methyl Episappanol 112529-37-0 13888974 19420770 CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O 2 cf_5139 TCMID_I_30409 itcm_i_23329 23330 10-O-Methyl Protosappanin B 111830-77-4 124355840 COC1=C(C=C2C(=C1)C[C@@](COC3=C2C=CC(=C3)O)(CO)O)O COC1=C(C=C2C(=C1)C[C@@](COC3=C2C=CC(=C3)O)(CO)O)O 2 cf_5140 itcm_i_23330 23331 3'-O-Methyl Sappanol 13846639 COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@@H]2O)C=CC(=C3)O)O)O COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@@H]2O)C=CC(=C3)O)O)O 2 cf_5141 MOL003502 itcm_i_23331 23332 4-O-Methyl Sappanol 104778-16-7 13888973 CHEMBL477780 23154842 CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O 2 cf_5142 itcm_i_23332 23333 Neoprotosappanin 11353625 16079532 C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=C(C(=C4)O)[C@@H]5C6=CC(=C(C=C6[C@H]7[C@@]5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=C(C(=C4)O)[C@@H]5C6=CC(=C(C=C6[C@H]7[C@@]5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O 4 cf_5143 TCMID_I_15442 itcm_i_23333 23334 Protosappanin A 102036-28-2 128001 CHEMBL447427 28991528 C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O 2 cf_5145 TCMID_I_17971 | TCMID_I_29798 itcm_i_23334 23335 Protosappanin A Dimethyl Acetal 868405-37-2 11347693 CHEMBL2207726 16079532 COC1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)OC COC1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)OC 2 cf_5146 TCMID_I_17972 | TCMID_I_28706 itcm_i_23335 23336 Protosappanin B 102036-29-3 13846690 26036624 C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(CO)O)O)O C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(CO)O)O)O 2 cf_5147 TCMID_I_17973 | TCMID_I_28657 itcm_i_23336 23337 Protosappanin C 13846692 17202686 C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(C=O)O)O)O C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(C=O)O)O)O 2 cf_5148 TCMID_I_28701 | TCMID_I_17974 itcm_i_23337 23338 Protosappanin C Dimethyl Acetal 13846696 COC([C@]1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)O)OC COC([C@]1(CC2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC1)O)O)O)OC 2 cf_5149 TCMID_I_17975 itcm_i_23338 23339 Protosappanin E1 130233-78-2 14608471 C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1([C@@H]4O[C@@]56CC7=CC(=C(C=C7[C@]5(O4)C8=C(C=C(C=C8)O)OC6)O)O)O)O)O C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1([C@@H]4O[C@@]56CC7=CC(=C(C=C7[C@]5(O4)C8=C(C=C(C=C8)O)OC6)O)O)O)O)O 4 cf_5150 TCMID_I_17976 | TCMID_I_29085 itcm_i_23339 23340 Protosappanin E2 14608472 C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1([C@H]4O[C@@]56CC7=CC(=C(C=C7[C@]5(O4)C8=C(C=C(C=C8)O)OC6)O)O)O)O)O C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1([C@H]4O[C@@]56CC7=CC(=C(C=C7[C@]5(O4)C8=C(C=C(C=C8)O)OC6)O)O)O)O)O 4 cf_5151 TCMID_I_17977 | TCMID_I_29489 itcm_i_23340 23341 Sappanin 5321124 C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)O 2 cf_5152 TCMID_I_19331 itcm_i_23341 23342 Sappanol 111254-19-4 13846649 CHEMBL477779 23154842 C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O 2 cf_5153 TCMID_I_19332 itcm_i_23342 23343 Sappanone B 104778-15-6 13888976 CHEMBL477778 24703330 C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC(=C(C=C3)O)O)O C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC(=C(C=C3)O)O)O 2 cf_5154 TCMID_I_19333 | TCMID_I_27807 itcm_i_23343 23344 Tetraacetylbrazilin 6918855 16229119 CC(=O)OC1=CC2=C(C=C1)[C@H]3C4=CC(=C(C=C4C[C@]3(CO2)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC1=CC2=C(C=C1)[C@H]3C4=CC(=C(C=C4C[C@]3(CO2)OC(=O)C)OC(=O)C)OC(=O)C 2 SMIT17883 cf_5155 itcm_i_23344 23345 Juzirine 64069-53-0 3085285 16400942 COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)O 3 SMIT16136 cf_5165 TCMID_I_11986 itcm_i_23345 23346 Aescin 26339-90-2 6476031 CHEMBL505939 24334163 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C 0 cf_5173 TCMID_I_660 itcm_i_23346 23347 (7S,8R) Dehydrodiconiferyl Alcohol 9'-β-Glucopyranoside 11027727 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 cf_5175 TCMID_I_4904 itcm_i_23347 23348 Isolariciresinol-4-O-β-D-Glucopyranoside 11734074 COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 cf_5176 itcm_i_23348 23349 Dendrolasin 23262-34-2 5316534 11950369 CC(=CCC/C(=C/CCC1=COC=C1)/C)C CC(=CCC/C(=C/CCC1=COC=C1)/C)C 1 SMIT14986 cf_5180 TCMID_I_5114 itcm_i_23349 23350 Diethylene Glycol Monobenzoate 20587-61-5 88603 22222838 C1=CC=C(C=C1)C(=O)OCCOCCO C1=CC=C(C=C1)C(=O)OCCOCCO 1 SMIT15051 cf_5181 TCMID_I_5500 itcm_i_23350 23351 12-Epirockogenin 22880132 US5703052 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 0 cf_5183 itcm_i_23351 23352 Sym-Homospermidine 4427-76-3 368 CHEMBL36119 21873513 C(CCNCCCCN)CN C(CCNCCCCN)CN 0 cf_5184 TCMID_I_9620 itcm_i_23352 23353 α-Santalene 98071458 CC(=CCC[C@]1(C2C[C@H]3C1([C@@H]3C2)C)C)C CC(=CCC[C@]1(C2C[C@H]3C1([C@@H]3C2)C)C)C 0 cf_5190 itcm_i_23353 23354 Teresantalol 98060148 C[C@@]1(C2C[C@H]3C1([C@@H]3C2)C)CO C[C@@]1(C2C[C@H]3C1([C@@H]3C2)C)CO 0 cf_5199 itcm_i_23354 23355 Methyl-α-D-Fructofuranoside 15219-93-9 6325664 CHEMBL450037 18771012 CO[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO CO[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO 0 cf_5200 MOL001345 itcm_i_23355 23356 Persicogenin 14157910 CHEMBL2234487 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)O COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)O 2 cf_5201 itcm_i_23356 23357 Persicoside 28978-03-2 91884749 12045353 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 2 cf_5202 TCMID_I_16980 itcm_i_23357 23358 Salipurposide 19253-00-0 3083618 CHEMBL2152489 17396769 C1[C@@H](OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@@H](OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 cf_5203 itcm_i_23358 23359 Bis(4-Hydroxybenzyl)Ether Mono-β-D-Glucopyranoside 77162-64-2 11972303 C1=CC(=CC=C1COCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1COCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 cf_5204 TCMID_I_2459 | TCMID_I_30671 itcm_i_23359 23360 4,4'-Dihydroxydiphenyl Methane 620-92-8 12111 CHEMBL138061 17365706 C1=CC(=CC=C1CC2=CC=C(C=C2)O)O C1=CC(=CC=C1CC2=CC=C(C=C2)O)O 2 cf_5205 TCMID_I_5865 itcm_i_23360 23361 4-Ethoxymethylphenyl-4'-Hydroxybenzylether 77160-41-9 5317234 CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O 2 cf_5206 TCMID_I_7411 itcm_i_23361 23362 Gastrodamine 5317532 C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O 2 cf_5207 TCMID_I_8235 itcm_i_23362 23363 P-Hydroxybenzyl Ethyl Ether 57726-26-8 93781 CHEMBL3911844 17365706 CCOCC1=CC=C(C=C1)O CCOCC1=CC=C(C=C1)O 1 cf_5210 TCMID_I_9838 itcm_i_23363 23364 4-Hydroxybenzyl Methyl Ether 5355-17-9 79310 CHEMBL3929528 21322946 COCC1=CC=C(C=C1)O COCC1=CC=C(C=C1)O 1 cf_5211 TCMID_I_9848 itcm_i_23364 23365 4-(4'-Hydroxybenzyloxy)Benzyl Methyl Ether 5318157 COCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O COCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O 2 cf_5212 TCMID_I_9849 | TCMID_I_31159 itcm_i_23365 23366 Tris-[4-(β-D-Glucopyranosyloxy)Benzyl]Citrate 62499-28-9 10557926 C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 cf_5213 itcm_i_23366 23367 Descurainin 101357988 COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@H]3C(=O)C=C[C@@]2(O3)CO COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@H]3C(=O)C=C[C@@]2(O3)CO 1 cf_5215 TCMID_I_26115 itcm_i_23367 23368 Descurainolide A 11288197 C[C@H]1[C@@H](CC(=O)O1)C2=CC(=C(C(=C2)OC)O)OC C[C@H]1[C@@H](CC(=O)O1)C2=CC(=C(C(=C2)OC)O)OC 1 cf_5216 itcm_i_23368 23369 4-Pentemide 6852-94-4 11815293 17887697 C=CCCC(=O)N C=CCCC(=O)N 0 cf_5222 TCMID_I_16874 itcm_i_23369 23370 Sipic Acid Ethyl Ester 69113-98-0 6439771 CHEMBL3580736 28120118 CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC 1 cf_5224 TCMID_I_26110 itcm_i_23370 23371 Trans-Sipic Acid Glucoside 5280550 CHEMBL3916405 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O 1 cf_5226 itcm_i_23371 23372 Astilbin 29838-67-3 | 54081-48-0 119258 CHEMBL486017 25276982 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT00855 cf_5227 TCMID_I_1928 | TCMID_I_29506 itcm_i_23372 23373 7,6'-Dihydroxy-3'-Methoxyisoflavone 5316794 US2014234271 COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O 3 SMIT15115 cf_5229 TCMID_I_5983 itcm_i_23373 23374 Smiglaside A 102369776 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C 3 cf_5231 itcm_i_23374 23375 Tufulingoside 72021-22-8 5488575 CHEMBL470337 20375026 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O 2 cf_5238 itcm_i_23375 23376 Deacetylpseudolaric Acid A 82508-37-0 13992645 25322560 CC1=CC[C@]23CC[C@@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O CC1=CC[C@]23CC[C@@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O 0 cf_5240 itcm_i_23376 23377 Deacetylpseudolaric Acid C2 82508-36-9 13992640 12141871 C/C(=C\C=C\[C@@]1([C@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)/C(=O)O C/C(=C\C=C\[C@@]1([C@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)/C(=O)O 0 cf_5241 itcm_i_23377 23378 Pseudolaric Acid A 100921643 CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O 0 cf_5245 itcm_i_23378 23379 Pseudolaric Acid A-O-β-D-Glucopyranoside 98891-44-2 44566375 CHEMBL523006 24685503 CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 cf_5246 itcm_i_23379 23380 Pseudolaric Acid B 82508-31-4 6475943 CHEMBL218534 29214772 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O 0 cf_5247 TCMID_I_18019 itcm_i_23380 23381 Pseudolaric Acid B-O-β-D-Glucopyranoside 98891-41-9 10031398 CHEMBL447760 22424731 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 cf_5248 TCMID_I_18020 itcm_i_23381 23382 Pseudolaric Acid C2 82508-35-8 6475945 CHEMBL373982 22260030 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)/C(=O)O C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)/C(=O)O 0 cf_5250 TCMID_I_18022 itcm_i_23382 23383 Pseudolaric Acid D 115028-67-6 91895324 C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)C)CO C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)C)CO 0 cf_5251 TCMID_I_18023 itcm_i_23383 23384 Pseudolarolide C 21592338 CHEMBL505034 21728150 C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]5([C@@H](CC[C@H]6[C@@]4(C3)C)C(C)(C)O)CCC(=O)OC)C C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]5([C@@H](CC[C@H]6[C@@]4(C3)C)C(C)(C)O)CCC(=O)OC)C 0 cf_5259 itcm_i_23384 23385 Isosaporin 19416-87-6 154105 CHEMBL1643081 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 cf_5268 TCMID_I_11692 itcm_i_23385 23386 Melanin 8049-97-6 | 8049-97-6 6325610 26586997 CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O 5 SMIT00852 cf_5269 TCMID_I_13652 | TCMID_I_28778 itcm_i_23386 23387 Vaccaroside 105762-16-1 13919535 CHEMBL2043372 2616630 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 cf_5283 itcm_i_23387 23388 Oleanolic Acid-3-O-β-D-Glucopyranosyl(1->4)-β-D-Xylopyranosyl(1->3)-α-L-Rhamnopyranosyl(1->2)-α-L-Arabinopyranoside 21577273 CHEMBL502517 25911814 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 cf_5300 itcm_i_23388 23389 Oleanolic Acid 3-O-β-D-Xylopyranosyl(1->3)-α-L-Rhamnopyranosyl(1->2)-α-L-Arabinopyranoside 21637703 CHEMBL2392062 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 cf_5303 itcm_i_23389 23390 Prosapogenin Cp6 72629-76-6 101920410 27262876 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O 0 cf_5306 itcm_i_23390 23391 Isolinderalactone 957-66-4 5318587 CHEMBL1927943 22518079 CC1=COC2=C1[C@H]3[C@H](C(=C)C(=O)O3)[C@@](C2)(C)C=C CC1=COC2=C1[C@H]3[C@H](C(=C)C(=O)O3)[C@@](C2)(C)C=C 1 SMIT16042 cf_5319 TCMID_I_11491 itcm_i_23391 23392 Isolinderoxide 101820931 CC1=C2CC3=C(C[C@]2([C@H]4[C@@H]1C4)C)OC=C3COC CC1=C2CC3=C(C[C@]2([C@H]4[C@@H]1C4)C)OC=C3COC 1 cf_5320 itcm_i_23392 23393 Linderalactone 728-61-0 | 728-61-0 6450191 CHEMBL1080239 12776349 C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O 1 SMIT00802 cf_5324 TCMID_I_12862 itcm_i_23393 23394 Linderane 13476-25-0 127258921 20209914 C/C/1=C/CC[C@@]23[C@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O C/C/1=C/CC[C@@]23[C@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O 1 cf_5325 itcm_i_23394 23395 Linderene Acetate 26146-28-1 497204 12237535 CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C 1 cf_5328 TCMID_I_12866 itcm_i_23395 23396 Lindestrene 2221-88-7 12311270 CC1=COC2=C1C[C@H]3C(=C)CC=C[C@@]3(C2)C CC1=COC2=C1C[C@H]3C(=C)CC=C[C@@]3(C2)C 1 cf_5329 TCMID_I_12868 itcm_i_23396 23397 Strychnistenolide 10515618 CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)O CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)O 0 cf_5333 itcm_i_23397 23398 Strychnistenolide 6-O-Acetate 3005473 CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)OC(=O)C CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)OC(=O)C 0 cf_5334 TCMID_I_20392 itcm_i_23398 23399 Arachidoside 76549-34-3 11420256 CHEMBL2297044 21080642 COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O 2 SMIT14361 cf_5338 itcm_i_23399 23400 Dehydroevodiamine 67909-49-3 9817839 22582827 CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3 CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3 2 cf_5339 TCMID_I_4911 itcm_i_23400 23401 Echinopsine 83-54-5 6748 25429842 CN1C=CC(=O)C2=CC=CC=C21 CN1C=CC(=O)C2=CC=CC=C21 2 cf_5342 TCMID_I_6690 itcm_i_23401 23402 Evodinone 33237-37-5 9848259 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C 1 SMIT02051 cf_5348 itcm_i_23402 23403 Goshuyuamideii 5317828 CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43 CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43 4 SMIT02546 cf_5353 TCMID_I_8957 | TCMID_I_25636 MOL004019 itcm_i_23403 23404 Graveoline 485-61-0 353825 CHEMBL1371756 27729078 CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4 CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4 3 SMIT15678 cf_5354 TCMID_I_8990 itcm_i_23404 23405 Jangomolide 93767-25-0 91895448 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@]37C=CC(=O)O[C@H]7OC6(C)C)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@]37C=CC(=O)O[C@H]7OC6(C)C)C 1 cf_5357 itcm_i_23405 23406 1-Methyl-2-Nonyl-4(1H)-Quinolone 68353-24-2 13967189 CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 cf_5361 TCMID_I_14616 MOL003972 itcm_i_23406 23407 1-Methyl-2-[(6Z,9Z)-6,9-Pentadecadienyl]-4(1H)-Quinolone 5319750 21320305 CCCCC/C=C\C/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCC/C=C\C/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16689 cf_5362 TCMID_I_14646 | TCMID_I_30340 itcm_i_23407 23408 1-Methyl-2-[(Z)-6-Pentadecenyl]-4(1H)-Quinolone 120693-51-8 5319751 CCCCCCCC/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCC/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 cf_5363 itcm_i_23408 23409 1-Methyl-2-Pentadecyl-4(1H)-Quinolone 5319753 CHEMBL1643844 21320305 CCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16694 cf_5366 TCMID_I_14652 MOL003957 itcm_i_23409 23410 Ocimene 6874-44-8 5463455 20237771 CC(=C)CC/C=C(/C)\C=C CC(=C)CC/C=C(/C)\C=C 0 cf_5373 TCMID_I_41035 itcm_i_23410 23411 Rutaevin Acetate 62306-81-4 131676076 CC(=O)O[C@H]1C(=O)[C@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C CC(=O)O[C@H]1C(=O)[C@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C 1 cf_5375 itcm_i_23411 23412 Angeloyl Gomisin P 13844273 CHEMBL491342 20458670 C/C=C(/C)\C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC C/C=C(/C)\C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC 2 cf_5385 TCMID_I_30605 itcm_i_23412 23413 Benzoylisogomisin O 83864-71-5 91864464 11402723 C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC 3 cf_5391 TCMID_I_2245 itcm_i_23413 23414 α-Chamigrene 19912-83-5 442351 20798895 CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C 0 cf_5392 TCMID_I_30762 itcm_i_23414 23415 Epigomisin O 5317081 CHEMBL521975 17190445 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@H]1C)O)OC)OC)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@H]1C)O)OC)OC)OC)OC)OCO3 2 cf_5396 TCMID_I_6925 itcm_i_23415 23416 2-(5-Ethenyl-5-Methyl-2-Tetrahydrofuranyl)-6-Methyl-5-Hepten-3-One 101796751 C[C@@H]([C@H]1CC[C@@](O1)(C)C=C)C(=O)CC=C(C)C C[C@@H]([C@H]1CC[C@@](O1)(C)C=C)C(=O)CC=C(C)C 0 cf_5397 itcm_i_23416 23417 Gomisin D 60546-10-3 5317799 CHEMBL2386340 544052 C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@@]1(C)O)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@@]1(C)O)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3 2 cf_5400 itcm_i_23417 23418 Gomisin O 72960-22-6 5317808 CHEMBL522973 17190445 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)OC)OC)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)OC)OC)OC)OC)OCO3 2 cf_5411 TCMID_I_8922 itcm_i_23418 23419 Gomisin R 11495015 CHEMBL1237139 16792420 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)O)OCO5)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)O)OCO5)OC)OC)OCO3 2 cf_5412 TCMID_I_8923 itcm_i_23419 23420 Gomisin T 5317812 CHEMBL2386336 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)O C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)O 2 cf_5414 itcm_i_23420 23421 Nonylphenol 104-40-5 1752 CHEMBL153062 28927721 CCCCCCCCCC1=CC=C(C=C1)O CCCCCCCCCC1=CC=C(C=C1)O 1 cf_5420 itcm_i_23421 23422 1,1α,2,4,6,7,7α,7β-Octahydro-1,1,7,7α-Tetramethyl-5H-Cyclopropa (α)-phthalen-5-One 101606639 C[C@H]1CC(=O)CC2=CC[C@H]3[C@@H]([C@]12C)C3(C)C C[C@H]1CC(=O)CC2=CC[C@H]3[C@@H]([C@]12C)C3(C)C 0 cf_5423 TCMID_I_15958 itcm_i_23422 23423 Schisandrol B 59203477 US2010048923 C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@]1(C)O)OCO4)OC)OC)OC)OC C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@]1(C)O)OCO4)OC)OC)OC)OC 2 cf_5430 itcm_i_23423 23424 Schisanhenol Acetate 14078151 CHEMBL3237321 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC(=O)C)OC)OC)OC C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC(=O)C)OC)OC)OC 2 cf_5431 itcm_i_23424 23425 Schisanhenol B 102681-52-7 128150 CHEMBL463499 3012938 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3 2 cf_5432 TCMID_I_19463 itcm_i_23425 23426 Schisantherin C 64938-51-8 6443826 CHEMBL253687 C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC C/C=C(\C)/C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC 2 SMIT15664 cf_5433 TCMID_I_19474 itcm_i_23426 23427 Schisantherin D 64917-82-4 163067 CHEMBL475880 26685855 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 3 cf_5434 TCMID_I_27209 | TCMID_I_27210 | TCMID_I_19475 itcm_i_23427 23428 Schisantherin E 21672544 CHEMBL2313597 US8586107 C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)O C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)O 3 cf_5435 itcm_i_23428 23429 Vitamin Eβ 16698-35-4 6857447 17701569 CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O 1 cf_5440 TCMID_I_29887 | TCMID_I_36523 MOL002775 itcm_i_23429 23430 Schisanlactone C 124519074 CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)O CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)O 0 cf_5444 itcm_i_23430 23431 Acetyl Paxydol 101618815 15056955 CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)OC(=O)C CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)OC(=O)C 0 cf_5446 itcm_i_23431 23432 Lirionoside A 11068789 11558593 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O 0 SMIT16305 cf_5448 TCMID_I_12850 | TCMID_I_35354 itcm_i_23432 23433 Panose 21596275 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O 0 cf_5451 itcm_i_23433 23434 Panose B 5288421 21953108 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O 0 cf_5452 itcm_i_23434 23435 3-Phenyldodecane 92173908 CCCCCCCCC[C@H](CC)C1=CC=CC=C1 CCCCCCCCC[C@H](CC)C1=CC=CC=C1 1 cf_5458 itcm_i_23435 23436 1-Phenylhexane 1077-16-3 14109 22326185 CCCCCCC1=CC=CC=C1 CCCCCCC1=CC=CC=C1 1 SMIT17185 cf_5462 TCMID_I_17110 MOL011447 itcm_i_23436 23437 Ent-12α,16-Epoxy-2β,15α,19-Trihydroxypimar-8-Ene 11473161 C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C2C[C@H]4[C@@](C3)([C@H](CO4)O)C)C)O)CO C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C2C[C@H]4[C@@](C3)([C@H](CO4)O)C)C)O)CO 0 cf_5475 TCMID_I_7214 itcm_i_23437 23438 Ent-12α,16-Epoxy-2β,15α,19-Trihydroxypimar-8(14)-Ene 11279125 C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C[C@@]4([C@H](C[C@H]32)OC[C@@H]4O)C)C)O)CO C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C[C@@]4([C@H](C[C@H]32)OC[C@@H]4O)C)C)O)CO 0 cf_5476 TCMID_I_7215 itcm_i_23438 23439 15-Hydroxy-9α-Acetoxy-8β-Isobutyryloxy-14-Oxo-Melampolide 21606677 CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C 0 cf_5477 TCMID_I_9754 itcm_i_23439 23440 Hythiemoside A 853267-91-1 44607102 15684525 CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)O CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)O 0 cf_5478 TCMID_I_10919 itcm_i_23440 23441 Hythiemoside B 11203296 15684525 CC(=O)O[C@@H](CO)[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C CC(=O)O[C@@H](CO)[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C 0 cf_5479 TCMID_I_10920 itcm_i_23441 23442 Orientalide 98430230 CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C 0 cf_5482 itcm_i_23442 23443 Orientin 28608-75-5 5281675 CHEMBL520866 22920220 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 cf_5485 TCMID_I_16185 itcm_i_23443 23444 Ent-15-Oxo-2β,16,19-Trihydroxypimar-8(14)-Ene 11473162 15387652 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)C(=O)CO C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)C(=O)CO 0 cf_5488 TCMID_I_16424 | TCMID_I_27027 itcm_i_23444 23445 Pubeside B 21575978 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O 0 cf_5491 TCMID_I_18162 itcm_i_23445 23446 Siegesbeckic Acid 101625122 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)CO)(CO)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)CO)(CO)C(=O)O 0 cf_5494 TCMID_I_19860 | TCMID_I_30363 itcm_i_23446 23447 Siegesbeckiol 101625121 C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C)O C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C)O 0 cf_5495 TCMID_I_19861 itcm_i_23447 23448 Siegesetheric Acid I 46947530 CC(C)C(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)COC(=O)C)C)C(=O)O CC(C)C(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)COC(=O)C)C)C(=O)O 0 cf_5496 TCMID_I_19863 itcm_i_23448 23449 (±)-Car-3-Ene-2,5-Dione 100931515 CC1=CC(=O)[C@H]2[C@@H](C1=O)C2(C)C CC1=CC(=O)[C@H]2[C@@H](C1=O)C2(C)C 0 cf_5500 itcm_i_23449 23450 3,5-Dimethoxytoluene 4179-19-5 | 4179-19-5 77844 22194838 CC1=CC(=CC(=C1)OC)OC CC1=CC(=CC(=C1)OC)OC 1 SMIT00378 cf_5502 TCMID_I_6293 | TCMID_I_29430 | TCMID_I_40654 MOL004364 itcm_i_23450 23451 2,3,5-Trimethoxytoluene 38790-14-6 170114 18511268 CC1=CC(=CC(=C1OC)OC)OC CC1=CC(=CC(=C1OC)OC)OC 1 SMIT18036 cf_5506 TCMID_I_21919 itcm_i_23451 23452 Methyl 2α,3α-Dihydroxyursa-12-En-28-Oate 52213-28-2 21672621 CHEMBL604538 20100662 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 0 cf_5512 TCMID_I_30516 itcm_i_23452 23453 Methyl 3-Epimaslite 26563-64-4 21594134 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@H](C3(C)C)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@H](C3(C)C)O)O)C 0 cf_5513 itcm_i_23453 23454 Methyl Oleanolate 1724-17-0 92900 CHEMBL487412 22228961 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O 0 SMIT16688 cf_5514 TCMID_I_14626 itcm_i_23454 23455 Methyl (13S,14R)2α,3α,24-Trihydroxy-13,14-Cyclo-Olea-11-En-28-Oate 21596149 C[C@@]12CC[C@@H]3[C@@]([C@H]1C=C[C@@]45[C@@]2(C4)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)OC)(C[C@H]([C@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1C=C[C@@]45[C@@]2(C4)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)OC)(C[C@H]([C@H]([C@]3(C)CO)O)O)C 0 cf_5515 itcm_i_23455 23456 Methyl (12R,13S)2α,3α,24-Trihydroxy-12,13-Cyclo-Taraxer-14-En-28-Oate 21596165 C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H]4C[C@]45C2=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)OC)(C[C@H]([C@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H]4C[C@]45C2=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)OC)(C[C@H]([C@H]([C@]3(C)CO)O)O)C 0 cf_5516 TCMID_I_27766 itcm_i_23456 23457 Methyl 2α,3α,23-Trihydroxyolean-12-En-28-Oate 21594186 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C 0 cf_5518 itcm_i_23457 23458 Olean-12-En-3β,28-Diol 55869-95-9 90473513 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O 0 cf_5524 itcm_i_23458 23459 Sericoside 55306-04-2 76972524 18717338 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C 0 cf_5527 TCMID_I_19743 itcm_i_23459 23460 Urs-12-En-3β,28-Diol 545-46-0 293273 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO 0 cf_5531 itcm_i_23460 23461 Hativene A 10721736 CHEMBL2269283 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@@H](O[C@H]4O3)OC)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@@H](O[C@H]4O3)OC)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C 0 cf_5534 TCMID_I_9245 itcm_i_23461 23462 Hativene B 10793121 CHEMBL2269282 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@H](O[C@H]4O3)OC)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@H](O[C@H]4O3)OC)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C 0 cf_5535 TCMID_I_9246 itcm_i_23462 23463 Hativene C 10745609 CHEMBL2269281 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@H](O[C@H]4O3)OC)C[C@@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@H](O[C@H]4O3)OC)C[C@@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C 0 cf_5536 TCMID_I_9247 itcm_i_23463 23464 Agrimol G 121693-17-2 5316836 CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)O)O)O CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)O)O)O 3 SMIT14190 cf_5544 TCMID_I_756 itcm_i_23464 23465 Agrimonolide 21499-24-1 161362 2099598 COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2 COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2 2 SMIT01256 cf_5545 TCMID_I_760 itcm_i_23465 23466 Agrimophol 98047216 CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@@H](C)CC)O)C)O)C)O)C)OC CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@@H](C)CC)O)C)O)C)O)C)OC 1 cf_5547 itcm_i_23466 23467 Pseudoaspidin 478-28-4 5320755 2609982 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC 2 SMIT17353 cf_5549 TCMID_I_18005 itcm_i_23467 23468 (2S,3S)-Taxifolin-3-O-β-D-Glucopyra-Noside 129212-92-6 3035567 CHEMBL2332679 2281787 C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 cf_5550 TCMID_I_31973 | TCMID_I_41668 | TCMID_I_42688 itcm_i_23468 23469 Lycorine 476-28-8 72378 CHEMBL400092 21442675 C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4 C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4 1 SMIT02377 cf_5561 TCMID_I_24999 | TCMID_I_13234 itcm_i_23469 23470 Orcinol-1-O-β-D-Apiofuranosyl-(1->6)-β-D-Glucopyranoside 11292990 CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O 1 cf_5564 itcm_i_23470 23471 Orcinol-1-O-β-D-Glucopyranosyl-(1->6)-β-D-Glucopyranoside 164991-86-0 10411370 7495534 CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O 1 cf_5565 TCMID_I_27539 itcm_i_23471 23472 Cypera-2,4(15)-Diene 102305888 C[C@@H]1CC[C@@H]2C[C@@H]3[C@]1(C2(C)C)C=CC3=C C[C@@H]1CC[C@@H]2C[C@@H]3[C@]1(C2(C)C)C=CC3=C 0 cf_5572 itcm_i_23472 23473 (+)-Cyperadione 102305890 11672746 C[C@@H]1CC[C@@H]2CC(=O)[C@]1(C2(C)C)CCC(=O)C C[C@@H]1CC[C@@H]2CC(=O)[C@]1(C2(C)C)CCC(=O)C 0 cf_5573 itcm_i_23473 23474 4,7-Dimethyl-1-Tetralone 11789711 C[C@@H]1CCC(=O)C2=C1C=CC(=C2)C C[C@@H]1CCC(=O)C2=C1C=CC(=C2)C 1 cf_5578 itcm_i_23474 23475 Isocyperol 20085-00-1 14076604 27240136 CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)[C@@H]2C1)O)C CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)[C@@H]2C1)O)C 0 cf_5580 TCMID_I_11361 itcm_i_23475 23476 Isokobusone 24173-72-6 1493936 CC1(C[C@H]2[C@H]1CCC(=C)[C@H](CCC2=O)O)C CC1(C[C@H]2[C@H]1CCC(=C)[C@H](CCC2=O)O)C 0 cf_5581 MOL004054 itcm_i_23476 23477 Isorotundene 636596 C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CC[C@@]2(CC3=C)C C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CC[C@@]2(CC3=C)C 0 cf_5582 TCMID_I_11683 itcm_i_23477 23478 Norrotundene 102305889 C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CC[C@@]2(C=C3)C C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CC[C@@]2(C=C3)C 0 cf_5584 TCMID_I_15781 itcm_i_23478 23479 Patchoulenone 5986-54-9 10998497 C[C@@H]1CC[C@@H]2C(=O)C3=C(CC[C@]13C2(C)C)C C[C@@H]1CC[C@@H]2C(=O)C3=C(CC[C@]13C2(C)C)C 0 cf_5586 itcm_i_23479 23480 Rhamnetin-3-O-Rhamnosyl (1->4)-Rhamnopyranoside 102147948 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)C)O)O)O 3 cf_5589 itcm_i_23480 23481 Rotundone 18374-76-0 5321003 28401289 C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C 0 SMIT17500 cf_5590 TCMID_I_18943 | TCMID_I_42922 | TCMID_I_30273 itcm_i_23481 23482 Sugetriol 101625872 26051832 C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](C[C@]13C2(C)C)O)C)O)O C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](C[C@]13C2(C)C)O)C)O)O 0 cf_5593 itcm_i_23482 23483 Periplocoside L 15608621 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)O)OC)O 0 cf_5619 TCMID_I_16941 itcm_i_23483 23484 5-Pregnene-3β,20α-Diol 901-57-5 101898 US3930970 C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O 0 cf_5629 itcm_i_23484 23485 5-Pregnene-3β,16α,20α-Triol 3885-13-0 15919838 C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O 0 cf_5630 itcm_i_23485 23486 S-20 11783365 C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O 0 cf_5635 MOL005650 itcm_i_23486 23487 α-Ylangene 14912-44-8 20055075 21981283 CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CC[C@H]3C(C)C)C CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CC[C@H]3C(C)C)C 0 cf_5640 TCMID_I_4029 itcm_i_23487 23488 Macrostemonoside A 101932448 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 0 cf_5645 itcm_i_23488 23489 21-Methyl Tricosanoic Acid 678969-55-6 71367623 CC[C@@H](C)CCCCCCCCCCCCCCCCCCCC(=O)O CC[C@@H](C)CCCCCCCCCCCCCCCCCCCC(=O)O 0 cf_5656 MOL007610 itcm_i_23489 23490 Prostaglandin A1 124524606 CCCCC[C@@H](/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O CCCCC[C@@H](/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O 0 cf_5659 itcm_i_23490 23491 Lanuginosine 23740-25-2 97622 CHEMBL389400 25953946 COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O 3 cf_5664 TCMID_I_12492 itcm_i_23491 23492 Magnolin 31008-18-1 169234 CHEMBL519926 25379867 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC 2 cf_5665 TCMID_I_13380 itcm_i_23492 23493 7-Demethoxytylophorine 32671-82-2 639288 CHEMBL228286 28666888 COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC 3 cf_5667 TCMID_I_5054 itcm_i_23493 23494 Lineolone 6869-50-7 12311278 10923833 CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O 0 cf_5669 TCMID_I_12874 itcm_i_23494 23495 6'-O-Acetylharpagoside 6325458 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@](C[C@H]([C@@]3(C=CO2)O)O)(C)OC(=O)/C=C/C4=CC=CC=C4)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@](C[C@H]([C@@]3(C=CO2)O)O)(C)OC(=O)/C=C/C4=CC=CC=C4)O)O)O 1 SMIT18904 cf_5675 TCMID_I_25579 itcm_i_23495 23496 Buergerinin G 133561877 C[C@]12C[C@H]3[C@](O1)(CCO2)CC(=O)O3 C[C@]12C[C@H]3[C@](O1)(CCO2)CC(=O)O3 0 cf_5683 itcm_i_23496 23497 8-O-Feruloylharpagide 101402541 19731136 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC 1 cf_5686 TCMID_I_7775 itcm_i_23497 23498 Harpagide 6926/8/5 93045 CHEMBL464889 23846185 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 cf_5688 itcm_i_23498 23499 Ningposide A 5315957 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC(=O)C)O 1 cf_5696 TCMID_I_15609 itcm_i_23499 23500 Ningposide B 5320176 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)OC(=O)C 1 cf_5697 TCMID_I_15610 itcm_i_23500 23501 Anthranoyllycoctonine 22413-78-1 57519466 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 1 cf_5701 itcm_i_23501 23502 Lycoctonine 26000-17-9 57506221 11599346 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)CO 0 cf_5702 itcm_i_23502 23503 Bruceantin 41451-75-6 5281304 CHEMBL509895 27434731 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O 0 cf_5716 TCMID_I_2660 itcm_i_23503 23504 Bruceantinoside A 79439-85-3 21606956 7288443 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 cf_5718 TCMID_I_28311 itcm_i_23504 23505 Bruceene 92279-66-8 101600137 C[C@]12[C@@H](C[C@@H]3[C@]45[C@@H]1[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C(=C)C=C[C@H]2O C[C@]12[C@@H](C[C@@H]3[C@]45[C@@H]1[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C(=C)C=C[C@H]2O 0 cf_5719 TCMID_I_2663 itcm_i_23505 23506 Bruceine F 5315511 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O)O 0 cf_5726 TCMID_I_29751 itcm_i_23506 23507 Bruceolide 25514-28-7 99531 CHEMBL140588 3325613 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O 0 cf_5730 TCMID_I_2674 itcm_i_23507 23508 Bruceoside C 21115217 CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5733 TCMID_I_29452 itcm_i_23508 23509 Brusatol 14907-98-3 73432 29274434 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O 0 cf_5734 TCMID_I_2684 itcm_i_23509 23510 Dillapiole 484-31-1 10231 CHEMBL470874 21534888 COC1=C(C2=C(C=C1CC=C)OCO2)OC COC1=C(C2=C(C=C1CC=C)OCO2)OC 1 SMIT15144 cf_5736 TCMID_I_6192 itcm_i_23510 23511 Fouquierone 21607678 CC(=C)[C@@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O CC(=C)[C@@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O 0 cf_5739 itcm_i_23511 23512 Yadanzioside A 101659157 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 cf_5755 TCMID_I_29197 itcm_i_23512 23513 Yadanzioside C 101659158 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 cf_5757 TCMID_I_28528 itcm_i_23513 23514 Yadanzioside E 101659160 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5759 TCMID_I_29552 itcm_i_23514 23515 Yadanzioside F 3000798 2082013 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 cf_5760 TCMID_I_28615 itcm_i_23515 23516 Yadanzioside G 101659161 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 cf_5761 TCMID_I_27785 itcm_i_23516 23517 Yadanzioside I 21636148 20050684 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5763 TCMID_I_29896 itcm_i_23517 23518 Yadanzioside L 21636149 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5766 TCMID_I_29600 itcm_i_23518 23519 Yadanzioside M 101559-99-3 21115200 CHEMBL2368274 2746262 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC 1 cf_5767 TCMID_I_27750 itcm_i_23519 23520 Yadanzioside N 101659164 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5768 TCMID_I_28429 itcm_i_23520 23521 Yadanzioside P 79439-84-2 11765370 2746262 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 cf_5770 itcm_i_23521 23522 Cyclolinopeptide I 9574106 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC[S@@](=O)C CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC[S@@](=O)C 4 cf_5777 itcm_i_23522 23523 Eicosyl Ferulate 5317019 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC 1 cf_5778 TCMID_I_25150 MOL005704 itcm_i_23523 23524 Corypalmine 6018-40-2 11186895 CHEMBL2334885 19235025 COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC 2 cf_5785 TCMID_I_4122 itcm_i_23524 23525 Dehydrocorydaline 30045-16-0 | 30045-16-0 34781 CHEMBL1917176 22737858 CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC 3 SMIT00556 cf_5787 TCMID_I_4888 itcm_i_23525 23526 Isocorypalmine 53447-14-6 71261649 CHEMBL2334892 US2017100389 COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC 2 cf_5791 itcm_i_23526 23527 Norisocorydine 475-70-7 12313549 CHEMBL465212 25993795 COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O 2 cf_5795 TCMID_I_15754 itcm_i_23527 23528 Tetrahydrocorysamine 14315597 22737858 C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4 C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4 2 cf_5799 TCMID_I_21046 itcm_i_23528 23529 Acacetin-7-O-β-D-Galactopyranoside 80443-15-8 | 4291-60-5 5480899 CHEMBL487994 9781305 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O 3 SMIT00824 cf_5804 TCMID_I_57 itcm_i_23529 23530 Eupatilin 22368-21-4 | 22368-21-4 5273755 CHEMBL312750 22941483 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC 3 SMIT00614 cf_5809 TCMID_I_7581 itcm_i_23530 23531 Indicumenone 109063-92-5 46173956 20734926 CC1=CC[C@@H](CC1=O)[C@@](C)(C/C=C/C(C)(C)O)O CC1=CC[C@@H](CC1=O)[C@@](C)(C/C=C/C(C)(C)O)O 0 SMIT00287 cf_5811 TCMID_I_11019 itcm_i_23531 23532 Yemuoside Ym1 102202277 COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O 2 cf_5816 TCMID_I_22868 itcm_i_23532 23533 Yemuoside Ym13 127047344 CHEMBL3800156 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O 0 cf_5823 itcm_i_23533 23534 Cyanidin-3-Gentiobioside 11968393 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O 3 cf_5827 itcm_i_23534 23535 3-Methoxy-4-Acetoxycinmyl Angelate 5319394 C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC 1 cf_5829 TCMID_I_13821 itcm_i_23535 23536 Methyl(2E,8Z)-Decadien-4,6-Diynoate 91753646 C/C=C/C#CC#C/C=C\C(=O)OC C/C=C/C#CC#C/C=C\C(=O)OC 0 cf_5832 itcm_i_23536 23537 Virgaureasaponin 1 112515-98-7 21599964 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O 0 cf_5834 itcm_i_23537 23538 7-Acetoxy-4-Hydroxy-3-Oxo-4(3->2)-Abeo-13-Clerodaen-15-Oic Acid Methyl Ester 101036867 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H]([C@]2(C)O)C(=O)C)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H]([C@]2(C)O)C(=O)C)C)OC(=O)C 0 cf_5835 TCMID_I_232 itcm_i_23538 23539 7-Acetoxy-3-Oxo-4(3->2)-Abeo-2(4),13-Clerodadien-15-Oic Acid Methyl Ester 101036869 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=C2C)C=O)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=C2C)C=O)C)OC(=O)C 0 cf_5836 itcm_i_23539 23540 7-Acetoxy-2-Oxo-3,13-Clerodadien-15-Oic Acid Methyl Ester 101036870 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=O)C=C2C)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC(=O)C=C2C)C)OC(=O)C 0 cf_5837 itcm_i_23540 23541 4(18),13-Clerodadien-3-Oxo-15-Oic Acid Methyl Ester 101036871 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC(=O)C2=C)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC(=O)C2=C)C 0 cf_5838 TCMID_I_3835 itcm_i_23541 23542 2β-Hydroxy-7-Acetoxy-3,13-Clerodadien-15-Oic Acid Methyl Ester 15484927 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H](C=C2C)O)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H](C=C2C)O)C)OC(=O)C 0 cf_5840 TCMID_I_9750 itcm_i_23542 23543 3α-Hydroxy-7-Acetoxy-4(18),13-Clerodadien-15-Oic Acid Methyl Ester 101037223 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC[C@H](C2=C)O)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC[C@H](C2=C)O)C)OC(=O)C 0 cf_5841 TCMID_I_9751 itcm_i_23543 23544 3β-Hydroxy-7-Acetoxy-4(18),13-Clerodadien-15-Oic Acid Methyl Ester 101036868 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC[C@@H](C2=C)O)C)OC(=O)C C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CC[C@@H](C2=C)O)C)OC(=O)C 0 cf_5842 TCMID_I_9752 itcm_i_23544 23545 2β-Hydroxy-3,13-Clerodadien-15-Oic Acid Methyl Ester 15484929 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H](C=C2C)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H](C=C2C)O)C 0 cf_5844 itcm_i_23545 23546 Solidagol Acid 97868-05-8 101285195 18389472 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=C2C)C=O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=C2C)C=O)C 0 cf_5845 TCMID_I_20055 itcm_i_23546 23547 Imperialine N-Oxide 124867809 C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3C[N@@+]2(C1)[O-])C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3C[N@@+]2(C1)[O-])C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O 0 cf_5847 itcm_i_23547 23548 Yibeinoside A 21125917 C[C@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C C[C@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C 0 cf_5848 itcm_i_23548 23549 15-Epileoheteronone D 11508313 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C 0 cf_5853 itcm_i_23549 23550 Galeopsin 76475-16-6 92966417 28485033 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C 1 cf_5857 TCMID_I_8091 itcm_i_23550 23551 Leoheteronone A 11531613 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)OC)(CCCC2(C)C)C)C CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)OC)(CCCC2(C)C)C)C 0 cf_5870 itcm_i_23551 23552 Leoheteronone B 11702792 C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C 0 cf_5871 itcm_i_23552 23553 Stachydrine 471-87-4 115244 CHEMBL1456892 28895336 C[N+]1(CCC[C@H]1C(=O)[O-])C C[N+]1(CCC[C@H]1C(=O)[O-])C 0 cf_5881 TCMID_I_20238 itcm_i_23553 23554 6-Isopropenyl-4,4A-Dimethyl-1,2,3,4,4A,5,6,7-Octahydro-phthalen-1-Ol 44576208 CHEMBL489541 C[C@@H]1CC[C@@H](C2=CC[C@H](C[C@@]12C)C(=C)C)O C[C@@H]1CC[C@@H](C2=CC[C@H](C[C@@]12C)C(=C)C)O 0 cf_5883 TCMID_I_11611 itcm_i_23554 23555 (E)-Labda-8(17),12-Diene-15,16-Dial 11077520 CHEMBL112830 US2014350100 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\CC=O)/C=O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\CC=O)/C=O)(C)C 0 cf_5884 TCMID_I_12398 MOL009340 itcm_i_23555 23556 Oxyphyllol B 11128252 CHEMBL1766881 28487890 C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C[C@H]2O)C(=C)C)C C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C[C@H]2O)C(=C)C)C 0 cf_5894 TCMID_I_16456 MOL009352 itcm_i_23556 23557 Oxyphyllol C 10857540 CHEMBL447862 C[C@@H]1CC[C@@H]([C@]2([C@]1(C[C@@H](CC2)C(=C)C)C)O)O C[C@@H]1CC[C@@H]([C@]2([C@]1(C[C@@H](CC2)C(=C)C)C)O)O 0 cf_5895 TCMID_I_16457 MOL009353 itcm_i_23557 23558 Spiro[4,4]None-2-One 34177-18-9 549163 US8557841 C1CCC2(C1)CCC(=O)C2 C1CCC2(C1)CCC(=O)C2 0 cf_5897 TCMID_I_20188 itcm_i_23558 23559 Capillarisin 56365-38-9 5281342 COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O 3 cf_5907 TCMID_I_3118 itcm_i_23559 23560 Dehydrofalcarinol 5469785 CHEMBL465006 19953523 C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O 0 cf_5914 itcm_i_23560 23561 6-Demethoxy-4'-Methoxylcapillarisin 61854-35-1 5316512 COC1=CC=C(C=C1)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC=C(C=C1)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 cf_5917 TCMID_I_5048 itcm_i_23561 23562 6-Hydroxy-7-Methylcoumarin 75786-73-1 850207 CHEMBL457962 CC1=CC2=C(C=CC(=O)O2)C=C1O CC1=CC2=C(C=CC(=O)O2)C=C1O 2 cf_5920 itcm_i_23562 23563 Isoarcapillin 5318508 COC1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O COC1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O 3 cf_5921 TCMID_I_11232 itcm_i_23563 23564 Methoxycapillen 5319414 CC#CC#CCC1=CC=CC=C1OC CC#CC#CCC1=CC=CC=C1OC 1 SMIT02386 cf_5922 TCMID_I_13863 | TCMID_I_25029 itcm_i_23564 23565 4'-Methylcapillarisin 5319540 COC1=CC=C(C=C1)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC=C(C=C1)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 cf_5923 itcm_i_23565 23566 7-Methylcapillarisin 5319541 COC1=C(C(=C2C(=C1)OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC 3 cf_5924 itcm_i_23566 23567 Norcapillene 41268-41-1 587245 20521554 C#CC#CCC1=CC=CC=C1 C#CC#CCC1=CC=CC=C1 1 cf_5926 MOL008055 itcm_i_23567 23568 Thujylalcohol 7712-79-0 12304603 C[C@H]1[C@H]2C[C@]2(C[C@@H]1O)C(C)C C[C@H]1[C@H]2C[C@]2(C[C@@H]1O)C(C)C 0 cf_5928 itcm_i_23568 23569 Dichotomine A 11242284 CHEMBL379651 C[C@@H](C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)O C[C@@H](C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)O 3 SMIT15032 cf_5931 TCMID_I_5421 | TCMID_I_29905 itcm_i_23569 23570 Dichotomine B 11323230 C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@@H](CO)O)C(=O)O C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@@H](CO)O)C(=O)O 3 cf_5932 TCMID_I_28490 itcm_i_23570 23571 Dichotomine C 11231491 COC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)O COC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)O 3 cf_5933 TCMID_I_28758 itcm_i_23571 23572 Dichotomine D 11163260 CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)O CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)[C@@H](CO)O 3 cf_5934 itcm_i_23572 23573 Des-O-Methylicariin 39012-04-9 5317093 7873083 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O 3 cf_5947 TCMID_I_25794 itcm_i_23573 23574 Diphylloside A 13964057 12242824 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 cf_5948 itcm_i_23574 23575 Epimedin A 13916051 US8530433 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 cf_5949 itcm_i_23575 23576 Epimedoside C 55394-98-4 14756216 17606269 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 3 cf_5954 itcm_i_23576 23577 Codeine 76-57-3 5284371 CHEMBL485 22921420 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O 1 cf_5963 TCMID_I_3885 itcm_i_23577 23578 D-Mannoheptulose 9815697 C([C@@H]1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@@H]([C@](O1)(CO)O)O)O)O)O 0 cf_5965 itcm_i_23578 23579 rcotoline 70897566 US8394814 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 2 cf_5967 MOL009336 itcm_i_23579 23580 Papaverine 58-74-2 4680 CHEMBL19224 22465593 COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC 3 cf_5969 TCMID_I_16611 itcm_i_23580 23581 Thebaine 115-37-7 5324289 CHEMBL403893 22358905 CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC 1 cf_5971 TCMID_I_21276 itcm_i_23581 23582 Norcepharadione B 57576-41-7 189168 CHEMBL227414 11794526 COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC 3 SMIT16902 cf_5977 TCMID_I_15716 | TCMID_I_27900 itcm_i_23582 23583 2-Noryl-5-Decanoylpyridine 149682-94-0 85697559 CCCCCCCCCC1=NC=C(C=C1)C(=O)CCCCCCCCC CCCCCCCCCC1=NC=C(C=C1)C(=O)CCCCCCCCC 1 cf_5978 itcm_i_23583 23584 Multiflorin A 5319939 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O 3 cf_5988 itcm_i_23584 23585 Multiflorin B 52657-01-9 5319938 CHEMBL503913 20100622 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 cf_5989 TCMID_I_30087 | TCMID_I_15061 MOL005695 itcm_i_23585 23586 Glyceryl Linolete I 2258-92-6 40489139 CHEMBL188186 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)O CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)O 0 cf_5991 TCMID_I_8813 itcm_i_23586 23587 Odoracin 60195-70-2 5358691 CHEMBL504425 3754212 CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO 1 cf_6000 itcm_i_23587 23588 Yuanhuafin 73348814 CHEMBL2376815 23988178 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C 1 cf_6002 itcm_i_23588 23589 Daphnodorin G 15984106 16220789 C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@@]4(C(=O)C5=C(C=C(C=C5O[C@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@@]4(C(=O)C5=C(C=C(C=C5O[C@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O 4 cf_6005 TCMID_I_4651 itcm_i_23589 23590 Daphnodorin H 15984107 16220789 C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@]4(C(=O)C5=C(C=C(C=C5O[C@@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@]4(C(=O)C5=C(C=C(C=C5O[C@@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O 4 cf_6007 TCMID_I_4653 itcm_i_23590 23591 Isodaphnoretin 90467837 COC1=C(C=C2C(=C1)C(=CC(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O COC1=C(C=C2C(=C1)C(=CC(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O 4 cf_6010 itcm_i_23591 23592 N-Acetyl-D-Glucosamine 10036-64-3 82313 11705473 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O 0 cf_6011 itcm_i_23592 23593 1-Carboethoxy-β-Carboline 72755-19-2 11701473 CHEMBL3401839 CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 CCOC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 3 cf_6012 TCMID_I_30734 itcm_i_23593 23594 1,6-Dihydroxy-3,5,7-Trimethoxyxanthone 65008-17-5 5316837 COC1=CC(=C2C(=C1)OC3=C(C(=C(C=C3C2=O)OC)O)OC)O COC1=CC(=C2C(=C1)OC3=C(C(=C(C=C3C2=O)OC)O)OC)O 3 SMIT15137 cf_6015 TCMID_I_6164 itcm_i_23594 23595 1,7-Dimethoxyxanthone 15267570 COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC 3 cf_6016 TCMID_I_6298 itcm_i_23595 23596 4-C-β-D-Glucopyranosyl-1,3,6-Trihydroxy-7-Methoxyxanthone 101906753 COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 cf_6017 TCMID_I_8742 itcm_i_23596 23597 1-Hydroxy-3,7-Dimethoxyxanthone 13379-35-6 5488808 20815211 COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC 3 cf_6018 TCMID_I_10044 itcm_i_23597 23598 6-Hydroxy-1,2,3,7-Tetramethoxyxanthone 64756-87-2 71378875 27272557 COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O 3 cf_6019 TCMID_I_10755 itcm_i_23598 23599 1-Hydroxy-3,6,7-Trimethoxy Xanthone 5318373 565403 COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)O 3 cf_6020 TCMID_I_10803 itcm_i_23599 23600 Onjisaponin A 21669941 US2009162459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@@]78CC[C@@]9(C(=CC[C@H]1[C@]9(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]7CC(CC8)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@@]78CC[C@@]9(C(=CC[C@H]1[C@]9(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]7CC(CC8)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O 1 cf_6023 TCMID_I_16093 itcm_i_23600 23601 1,2,3,6,7-Pentamethoxyxanthone 15693541 COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 3 cf_6026 TCMID_I_16861 itcm_i_23601 23602 Polygalaxanthone Iv 11972435 12150805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)OC)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)OC)OC)CO)O)O)O)O)O 3 cf_6027 TCMID_I_17618 | TCMID_I_29809 itcm_i_23602 23603 Polygalaxanthone V 11968846 12150805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)O)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3)OC5=CC(=CC(=C5C4=O)O)O)OC)CO)O)O)O)O)O 3 cf_6028 TCMID_I_17619 | TCMID_I_28695 itcm_i_23603 23604 Polygalaxanthone Vi 11972436 12150805 COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 cf_6029 TCMID_I_17620 | TCMID_I_28884 itcm_i_23604 23605 Polygalaxanthone Vii 11968847 12150805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC5=CC(=C(C=C5C4=O)OC)O)O)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC5=CC(=C(C=C5C4=O)OC)O)O)OC)CO)O)O)O)O)O 3 cf_6030 TCMID_I_17621 | TCMID_I_29141 itcm_i_23605 23606 Tenuifolin 20183-47-5 21588226 18027658 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C 0 cf_6032 TCMID_I_20923 itcm_i_23606 23607 Tenuifoliside A 139726-35-5 46933844 24877714 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O 2 cf_6039 TCMID_I_29660 | TCMID_I_20939 itcm_i_23607 23608 Tenuifoliside B 139726-36-6 10055215 29171237 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O 2 cf_6040 TCMID_I_20940 | TCMID_I_29057 itcm_i_23608 23609 Tenuifoliside C 139726-37-7 11968391 CHEMBL3581234 29171237 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O 2 cf_6041 TCMID_I_20941 itcm_i_23609 23610 Tenuifoliside D 139726-38-8 5321809 25850285 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O 1 cf_6042 TCMID_I_20942 itcm_i_23610 23611 Tenuiphenone A 101746681 16141588 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)OC)C(=O)C4=CC=CC=C4)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)OC)C(=O)C4=CC=CC=C4)O)CO)O)O)O)O)O 2 cf_6043 TCMID_I_20943 itcm_i_23611 23612 Tenuiphenone B 11642656 16141588 C1=CC(=CC(=C1)O)C(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC(=C1)O)C(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 cf_6044 TCMID_I_20944 itcm_i_23612 23613 Tenuiphenone C 11664067 16141588 CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O 1 cf_6045 TCMID_I_20945 itcm_i_23613 23614 Tenuiphenone D 11671519 16141588 CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O 1 cf_6046 TCMID_I_20946 itcm_i_23614 23615 5-Acetyl-3β-Angeloyloxy-2β-(1-Hydroxyisopropyl)-2,3-Dihydrobenzofuran 6479660 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C=C(C=C2)C(=O)C)C(C)(C)O C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C=C(C=C2)C(=O)C)C(C)(C)O 1 cf_6049 itcm_i_23615 23616 5-Acetyl-3β-Angeloyloxy-2β-(1-Hydroxyisopropyl)-6-Methoxy-2,3-Dihydrobenzofuran 6479661 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=CC(=C(C=C12)C(=O)C)OC)C(C)(C)O C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=CC(=C(C=C12)C(=O)C)OC)C(C)(C)O 1 cf_6050 itcm_i_23616 23617 Encecalinol 3009229 C[C@H](C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)O C[C@H](C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)O 1 cf_6051 TCMID_I_6796 itcm_i_23617 23618 Espeletone 51995-98-3 3009228 21473152 CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)OC CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)OC 1 cf_6052 TCMID_I_7381 itcm_i_23618 23619 Alisol E 23-Acetate 155301-58-9 101661272 C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O 0 cf_6060 TCMID_I_897 itcm_i_23619 23620 Alisol E 24-Acetate 75412552 CHEMBL3632952 C[C@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O C[C@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O 0 cf_6061 itcm_i_23620 23621 Alizexol A 443683-76-9 76310823 CHEMBL3121590 16858666 C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)OC(=O)C C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)OC(=O)C 0 cf_6062 itcm_i_23621 23622 11-Deoxyalisol A 122194873 CHEMBL3632954 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2CC[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2CC[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C 0 cf_6066 itcm_i_23622 23623 13β,17β-Epoxyalisol A 44577637 CHEMBL466951 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)[C@]12CC[C@]3([C@]1(O2)C[C@@H]([C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)[C@]12CC[C@]3([C@]1(O2)C[C@@H]([C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C 0 cf_6067 itcm_i_23623 23624 Neoalisol 15227409 C[C@@H]1C[C@H](O[C@]12CC[C@]3(C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C)[C@H](C(C)(C)O)O C[C@@H]1C[C@H](O[C@]12CC[C@]3(C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)C)[C@H](C(C)(C)O)O 0 cf_6069 itcm_i_23624 23625 Orientalol E 637282 23292997 CC(C)[C@@]12CC[C@@](O1)([C@@H]3CC[C@]([C@H]3[C@@H]2O)(C)O)C CC(C)[C@@]12CC[C@@](O1)([C@@H]3CC[C@]([C@H]3[C@@H]2O)(C)O)C 0 cf_6075 TCMID_I_30006 | TCMID_I_16182 itcm_i_23625 23626 Orientalol E 5320306 CC(C)[C@]12CC[C@](O1)([C@H]3CC[C@@]([C@@H]3[C@H]2O)(C)O)C CC(C)[C@]12CC[C@](O1)([C@H]3CC[C@@]([C@@H]3[C@H]2O)(C)O)C 0 cf_6076 itcm_i_23626 23627 Sulfoorientalol A 101001579 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)S(=O)(=O)O)[C@@](CC1)(C)O CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)S(=O)(=O)O)[C@@](CC1)(C)O 0 cf_6078 itcm_i_23627 23628 Sulfoorientalol B 100941982 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](CC1)(CS(=O)(=O)O)O CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](CC1)(CS(=O)(=O)O)O 0 cf_6079 itcm_i_23628 23629 Sulfoorientalol C 100941983 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)/C(=C/S(=O)(=O)O)/CC1 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)/C(=C/S(=O)(=O)O)/CC1 0 cf_6080 itcm_i_23629 23630 Sulfoorientalol D 100941984 CC(C)[C@]12CC[C@](O1)([C@H]3CC[C@@]([C@@H]3[C@H]2O)(C)S(=O)(=O)O)C CC(C)[C@]12CC[C@](O1)([C@H]3CC[C@@]([C@@H]3[C@H]2O)(C)S(=O)(=O)O)C 0 cf_6081 itcm_i_23630 23631 Trans-Communol 5316025 C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/C=C C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/C=C 0 cf_6086 itcm_i_23631 23632 Ebeinone 125409-58-7 180322 9042388 C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C 0 cf_6087 TCMID_I_6660 itcm_i_23632 23633 Fritillarizine 76733-86-3 5317396 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)(C)O 0 SMIT15418 cf_6090 TCMID_I_7956 itcm_i_23633 23634 Hapepunine 68422-01-5 131636590 7576459 C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O 0 cf_6091 itcm_i_23634 23635 Hapepunine 3-O-α-L-Rhamnosyl-(1->2)-β-D-Glucopyranoside 21575049 C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O 0 cf_6092 itcm_i_23635 23636 Isobaimonidine 74184-79-5 156461 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)(C)O 0 cf_6093 itcm_i_23636 23637 Ent-Kauran-16α,17-Diol 12112093 CHEMBL3357414 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C 0 cf_6095 itcm_i_23637 23638 Ent-Kauran-16β,17-Diol 13816761 CHEMBL3357413 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C 0 cf_6096 itcm_i_23638 23639 Ent-Kaur-15-En-17-Ol 14696-33-4 21670065 2085405 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C 0 cf_6097 itcm_i_23639 23640 Ent-16α-Methoxy-Kauran-17-Ol 21670064 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)OC)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)OC)(C)C 0 cf_6098 itcm_i_23640 23641 Ent-17-Norkauran-16-One 12112097 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=O)C4)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=O)C4)(C)C 0 cf_6099 itcm_i_23641 23642 Peiminoside 20055070 C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)(C)O 0 cf_6100 itcm_i_23642 23643 Solanidine-3-O-α-L-Rhamnopyranosyl-(1->2)-β-D-Glucopyranoside 472-51-5 119393 6536152 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C 0 cf_6103 itcm_i_23643 23644 Zhebeinine 135636-54-3 21121503 8274215 C[C@@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O C[C@@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O 0 SMIT18276 cf_6106 TCMID_I_22977 itcm_i_23644 23645 Zhebeinone 122384462 C[C@@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O C[C@@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O 0 cf_6108 itcm_i_23645 23646 Zhebeirine 10597859 C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C C[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C 0 SMIT15212 cf_6110 itcm_i_23646 23647 Anemarsaponin C 185432-00-2 101389834 25016164 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 cf_6115 itcm_i_23647 23648 Anemarsaponin E 124864709 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC 0 cf_6116 itcm_i_23648 23649 (25S)-26-O-β-D-Glucopyranosyl-22-Hydroxy-5β-Furostane-3β,26-Diol 3-O-β-D-Glucopyranosyl-(1->2)-O-β-D-Galactopyranoside 136656-07-0 44191234 CHEMBL1958309 23542670 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 cf_6121 TCMID_I_25681 itcm_i_23649 23650 Cis-Hinokiresinol 17676-24-3 5281830 20165801 C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O 2 cf_6122 TCMID_I_9545 itcm_i_23650 23651 Markogenin 562-35-6 101667990 2766410 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1 0 cf_6124 TCMID_I_40108 itcm_i_23651 23652 Markogenin3-O-β-D-Glucopyranosyl-(1->2)-β-D-Galactopyranoside 21603431 CHEMBL509505 7859333 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1 0 cf_6125 itcm_i_23652 23653 Neogitogenin 6811-13-8 12304409 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 0 SMIT00207 cf_6127 TCMID_I_15389 | TCMID_I_40109 itcm_i_23653 23654 10-O-Acetylgeniposide 6324916 CHEMBL1078435 19650637 CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT14139 cf_6139 TCMID_I_397 itcm_i_23654 23655 6''-O-P-Coumaroylgenipingentiobioside 10842393 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)O)O 1 cf_6142 TCMID_I_4160 itcm_i_23655 23656 Gardendiol 101675239 19650637 C1C=C([C@@H]2[C@H]1[C@H](C(=O)OC2)CO)CO C1C=C([C@@H]2[C@H]1[C@H](C(=O)OC2)CO)CO 0 cf_6151 TCMID_I_8226 itcm_i_23656 23657 Gardenin 21187-73-5 261859 CHEMBL77705 16497524 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O 3 SMIT15507 cf_6152 TCMID_I_8227 itcm_i_23657 23658 Gardenoside 24512-62-7 442423 CHEMBL1079679 28130824 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 cf_6154 itcm_i_23658 23659 Gardoside 54835-76-6 46173850 CHEMBL3622810 15279985 C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT15511 cf_6155 TCMID_I_8233 itcm_i_23659 23660 5-Hydroxy-6,7,3',4',5'-Pentamethoxyflavone 29215-55-2 73648 CHEMBL485823 20712121 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O 3 SMIT15897 cf_6157 TCMID_I_10595 | TCMID_I_40216 itcm_i_23660 23661 Methyl Dihydrojasmote 2630-39-9 1738124 21967668 CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)OC CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)OC 0 cf_6159 itcm_i_23661 23662 Shanzhiside 29836-27-9 11948668 CHEMBL518392 25898582 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 cf_6164 TCMID_I_19780 MOL004559 itcm_i_23662 23663 Acerosin 15835-74-2 177696 CHEMBL3314497 11198823 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O 3 cf_6165 TCMID_I_107 itcm_i_23663 23664 10-Acetoxy-1-Acevaltrate Hydrin 11763260 CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C 0 cf_6166 TCMID_I_121 itcm_i_23664 23665 Acevaltrate 25161-41-5 65717 CHEMBL563350 15252693 CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C 0 cf_6168 TCMID_I_535 | TCMID_I_534 itcm_i_23665 23666 Acevaltratum 5316154 CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C 0 cf_6169 itcm_i_23666 23667 Didrovaltratum 18296-45-2 65689 CHEMBL550227 12583171 CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C 0 cf_6170 TCMID_I_33488 | TCMID_I_5481 itcm_i_23667 23668 Isovaltrate 31078-10-1 92275 CHEMBL249657 7070947 CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C 0 cf_6175 TCMID_I_11763 itcm_i_23668 23669 Lirin Isovalerate 5319030 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O 3 cf_6176 TCMID_I_12849 MOL005701 itcm_i_23669 23670 Valepotriate 18296-44-1 442436 CHEMBL402061 15252693 CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C 0 cf_6179 TCMID_I_22296 | TCMID_I_32191 itcm_i_23670 23671 Valerosidatum 29505-31-5 10457051 16724553 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 cf_6180 TCMID_I_22307 itcm_i_23671 23672 Seselin 523-59-1 68229 CHEMBL71358 20606349 CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C 2 SMIT17685 cf_6182 TCMID_I_19769 itcm_i_23672 23673 N-Feruloylputrescine,Subaphyllin 501-13-3 5281796 19521717 COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN)O 1 SMIT17815 cf_6183 TCMID_I_20418 | TCMID_I_25239 itcm_i_23673 23674 Nomilinic Acid Glucoside 125107-15-5 20834260 23117440 CC(=O)O[C@H](CC(=O)O)[C@@]1([C@H]2CC[C@@]([C@@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)[C@H](O3)C(=O)O)(C)[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=O)O[C@H](CC(=O)O)[C@@]1([C@H]2CC[C@@]([C@@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)[C@H](O3)C(=O)O)(C)[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 1 cf_6188 itcm_i_23674 23675 Acetylalkannin 24502-78-1 9967285 CHEMBL112415 29207110 CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C 1 SMIT00273 | SMIT14132 cf_6192 TCMID_I_309 MOL007716 itcm_i_23675 23676 Acetylshikonin 24502-78-1 479501 CHEMBL403516 24449188 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C 1 cf_6193 TCMID_I_514 itcm_i_23676 23677 O7-Angeloylretronecine 6029-82-9 6440943 C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO 0 cf_6196 itcm_i_23677 23678 O9-Angeloylretronecine 6922-62-9 638872 1253333 C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O 0 cf_6197 itcm_i_23678 23679 Anhydroalkannin 101626182 CC(=C/C=C/C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C CC(=C/C=C/C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C 1 cf_6198 TCMID_I_1259 itcm_i_23679 23680 Arnebifuranone 6505036 15903320 C/C(=C\CCC1=COC=C1)/CC2=CC(=O)C(=C(C2=O)OC)OC C/C(=C\CCC1=COC=C1)/CC2=CC(=O)C(=C(C2=O)OC)OC 1 SMIT14384 cf_6199 MOL007734 itcm_i_23680 23681 Des-O-Methyllasiodiplodin 14562694 CHEMBL1669749 26230217 C[C@@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 C[C@@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1 1 cf_6201 itcm_i_23681 23682 Hydroxymyoscorpine 91746607 C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O 0 cf_6206 itcm_i_23682 23683 Intermedine 10285-07-1 107938 24241922 C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O 0 cf_6207 TCMID_I_13228 itcm_i_23683 23684 Isobutyryl Shikonin 5318520 CHEMBL453856 27061885 CC(C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CC(C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 cf_6208 MOL003616 itcm_i_23684 23685 Isovalerylshikonin 5318685 CHEMBL463439 17080496 CC(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CC(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16098 cf_6209 itcm_i_23685 23686 Np02140176-40 119152-54-4 471121 CHEMBL355103 28805461 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O 4 cf_6216 itcm_i_23686 23687 Np02140176-41-K 5320234 C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)[O-])O)O)C5=CC(=C(C=C5)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)[O-])O)O)C5=CC(=C(C=C5)O)O)O)O 4 SMIT16952 cf_6217 TCMID_I_6494 | TCMID_I_15843 itcm_i_23687 23688 Shikonofuran A 124350936 CC(=CC[C@H](C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C)C CC(=CC[C@H](C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C)C 2 cf_6224 itcm_i_23688 23689 3,4-Teracrylshikonin 15931504 8255930 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C 1 cf_6229 itcm_i_23689 23690 Egomaketone 59204-74-9 42978 CC(=CCC(=O)C1=COC=C1)C CC(=CCC(=O)C1=COC=C1)C 1 cf_6236 TCMID_I_6715 itcm_i_23690 23691 Dihydroperilla Alcohol 18479-64-6 519954 29533838 CC(=C)C1CCC(CC1)CO CC(=C)C1CCC(CC1)CO 0 SMIT15083 cf_6239 TCMID_I_40244 MOL006230 itcm_i_23691 23692 Isoegomaketone 34348-59-9 5318556 CHEMBL3357563 21910048 CC(C)/C=C/C(=O)C1=COC=C1 CC(C)/C=C/C(=O)C1=COC=C1 1 cf_6240 TCMID_I_11403 itcm_i_23692 23693 1,2-Methylenedioxy-4-Methoxy-5-Allyl-Phen-3-Yl β-D-Glucopyranoside 5319623 COC1=C(C2=C(C=C1CC=C)OCO2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C2=C(C=C1CC=C)OCO2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 cf_6241 TCMID_I_31609 itcm_i_23693 23694 Perilloside B 21631012 CC(=C)[C@H]1CCC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=C)[C@H]1CCC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 cf_6242 TCMID_I_16919 MOL006228 itcm_i_23694 23695 Perillylglucopyranoside 102508931 CC(=C)[C@@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=C)[C@@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 cf_6243 TCMID_I_16923 itcm_i_23695 23696 Lachnophyllol 23180-62-3 5318913 CCCC#CC#C/C=C/CO CCCC#CC#C/C=C/CO 0 SMIT16233 cf_6252 TCMID_I_12424 itcm_i_23696 23697 Lachnophyllol Acetate 24486-26-8 5318914 CCCC#CC#C/C=C/COC(=O)C CCCC#CC#C/C=C/COC(=O)C 0 SMIT01200 cf_6253 TCMID_I_12425 MOL010467 itcm_i_23697 23698 Shionone 10376-48-4 | 10376-48-4? 12315507 15015355 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C 0 SMIT00777 cf_6254 TCMID_I_19815 itcm_i_23698 23699 Methyl Protodiosgenin Tetraglycoside 10011601 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC 0 cf_6258 itcm_i_23699 23700 3-Isopropyl-6-Methylenecyclohex-1-Ene,3-Methylene-6-(1-Methylethyl)-Cyclohexene,β-Phellandrene 555-10-2 11142 CHEMBL444254 22978237 CC(C)C1CCC(=C)C=C1 CC(C)C1CCC(=C)C=C1 0 cf_6261 TCMID_I_31611 | TCMID_I_28770 itcm_i_23700 23701 Dehydrodiisoeugenol,Licarin A 2680-81-1 5379033 CHEMBL2442730 29082707 C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC 2 cf_6262 TCMID_I_27182 | TCMID_I_43163 itcm_i_23701 23702 Hexadecadienoic Acid 117082-65-2 185666 21761281 CCCCCCCCCCCC=CC=CC(=O)O CCCCCCCCCCCC=CC=CC(=O)O 0 cf_6267 itcm_i_23702 23703 Feroxidin 129622-85-1 14729460 C[C@@H]1C[C@H](CC2=C1C(=CC(=C2)O)O)O C[C@@H]1C[C@H](CC2=C1C(=CC(=C2)O)O)O 1 cf_6269 TCMID_I_7760 itcm_i_23703 23704 Furoaloesone 639278 17485848 CC1=CC2=C(C=CO2)C3=C1C(=O)C=C(O3)CC(=O)C CC1=CC2=C(C=CO2)C3=C1C(=O)C=C(O3)CC(=O)C 3 cf_6272 itcm_i_23704 23705 7-Hydroxyaloin 22524275 C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)[C@@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)[C@@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 cf_6274 itcm_i_23705 23706 5-Hydroxyaloin A 73157760 7617769 C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O 2 cf_6275 itcm_i_23706 23707 Galactan 39300-87-3 20758205 US9034846 COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC)CO)CO)CO COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC)CO)CO)CO 0 cf_6277 itcm_i_23707 23708 2,5-Dihydroxytoluene 608-25-3 11843 CHEMBL2332773 19160752 CC1=C(C=CC=C1O)O CC1=C(C=CC=C1O)O 1 cf_6291 itcm_i_23708 23709 Galloylhyperin 53399221 COC1=C(C=C(C=C1O)C(=O)OC2C(CC(C(C2O)O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O COC1=C(C=C(C=C1O)C(=O)OC2C(CC(C(C2O)O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O 4 cf_6294 itcm_i_23709 23710 Mogrosidev 53486251 C[C@H](CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H](C(O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C C[C@H](CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H](C(O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C 0 cf_6295 itcm_i_23710 23711 MogrosideⅥ 89590-98-7 56843594 28448136 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@@H]5CC=C7[C@@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)C C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@@H]5CC=C7[C@@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)C 0 cf_6296 MOL010138 itcm_i_23711 23712 Conoflorine 15266-46-3 453208 CHEMBL496674 24257961 CC[C@@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3 CC[C@@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3 2 cf_6297 itcm_i_23712 23713 Apparicine 2122-36-3 5281349 CHEMBL285671 6512541 C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 C/C=C\1/CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 2 cf_6303 itcm_i_23713 23714 Wikstromol 34444-37-6 321311 CHEMBL3098864 15040087 COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O 2 cf_6304 MOL011123 itcm_i_23714 23715 Ephedradine A 71461-13-7 126326 C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@H]([C@@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1 C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@H]([C@@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1 2 cf_6306 TCMID_I_23567 itcm_i_23715 23716 Ephedradine C 558490 17265306 COC1=C(C=C(C=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)OC COC1=C(C=C(C=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)OC 2 cf_6307 TCMID_I_6813 itcm_i_23716 23717 Hastatoside 50816-24-5 599030 25045888 CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT00742 cf_6308 itcm_i_23717 23718 D-Glucose,Glucose 921-60-8 10954115 7537337 C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 0 cf_6311 itcm_i_23718 23719 Fructose 6347/1/9 3426 CHEMBL23954 US2014154257 C1C(C(C(C(O1)(CO)O)O)O)O C1C(C(C(C(O1)(CO)O)O)O)O 0 cf_6312 itcm_i_23719 23720 Betanin 7659-95-2 54600918 25178819 C\1C(NC(=C/C1=C\C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O C\1C(NC(=C/C1=C\C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 cf_6313 TCMID_I_2322 | TCMID_I_30652 itcm_i_23720 23721 Jasmololone 54383-66-3 5374699 29122986 CC/C=C/CC1=C(C(CC1=O)O)C CC/C=C/CC1=C(C(CC1=O)O)C 0 cf_6315 TCMID_I_11820 itcm_i_23721 23722 Longifolene 475-20-7 5489258 C[C@]12CCCC([C@H]3[C@H]1CC[C@@H]3C2=C)(C)C C[C@]12CCCC([C@H]3[C@H]1CC[C@@H]3C2=C)(C)C 0 cf_6316 itcm_i_23722 23723 Vitamin E 10191-41-0 2116 CHEMBL49563 21736730 CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C 1 cf_6317 itcm_i_23723 23724 Hyperoside 482-36-0 5378597 CHEMBL33027 21469731 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 3 cf_6320 itcm_i_23724 23725 Rhodotoxin 20842 24214851 CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O 0 cf_6321 itcm_i_23725 23726 γ-Eudesmol 5317072 CC1=C2C[C@@H](CCC2(CCC1)C)C(C)(C)O CC1=C2C[C@@H](CCC2(CCC1)C)C(C)(C)O 0 cf_6322 itcm_i_23726 23727 Andromedotoxin,Grayanotoxini 4720/9/6 231125 CHEMBL1971906 24214851 CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O 0 cf_6323 itcm_i_23727 23728 α-Terpinyl Acetate 80-25-1 6631 28364792 CC1CCC(CC1)C(C)(C)OC(=O)C CC1CCC(CC1)C(C)(C)OC(=O)C 0 cf_6325 itcm_i_23728 23729 24-Methylenecholesterol 474-63-5 53477901 24927286 C[C@@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_6326 itcm_i_23729 23730 Ethyllinolete 1191-41-9 | 1191-41-9 | 301-00-8 | 544-35-4 6371716 CHEMBL1527567 17679444 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC 0 SMIT02002 | SMIT02512 | SMIT02530 cf_6336 MOL001495 itcm_i_23730 23731 Cornuside 131189-57-6 131348 28589255 COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 cf_6338 itcm_i_23731 23732 Ethyl Oleate 6114-18-7 5364430 20661784 CCCCCCCC/C=C/CCCCCCCC(=O)OCC CCCCCCCC/C=C/CCCCCCCC(=O)OCC 0 cf_6339 TCMID_I_40989 MOL008599 itcm_i_23732 23733 Zorol 494239 CC1(CCCC2(C1CCC(=C)C2CC3=C(C=CC(=C3)O)O)C)C CC1(CCCC2(C1CCC(=C)C2CC3=C(C=CC(=C3)O)O)C)C 1 cf_6343 itcm_i_23733 23734 Phytolaccagenic Acid 54928-05-1 179657 11125824 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC 0 cf_6345 itcm_i_23734 23735 Esculentic Acid 56283-68-2 187898 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)O 0 SMIT00191 cf_6347 itcm_i_23735 23736 Tetradecylpalmitate 4536-26-9 78294 22228958 CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC 0 cf_6348 itcm_i_23736 23737 Esculentoside G 3083377 CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC 0 cf_6350 TCMID_I_25762 | TCMID_I_28713 itcm_i_23737 23738 α-Cubebene 17699-14-8 86609 21121273 CC1CCC(C2C13C2C(=CC3)C)C(C)C CC1CCC(C2C13C2C(=CC3)C)C(C)C 0 cf_6360 TCMID_I_33685 itcm_i_23738 23739 Visamminol 15945055 CHEMBL1442638 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC 2 cf_6371 itcm_i_23739 23740 Cimicilen 7096-82-4 21608708 CCC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=C1C(=CC=C6)O)OC(=O)C4 CCC(=O)N1[C@@H]2CC[C@@]34CCCN5[C@]3([C@]2(CC5)C6=C1C(=CC=C6)O)OC(=O)C4 1 cf_6372 itcm_i_23740 23741 8-Gingerol 77398-92-6 5275725 CHEMBL3883516 22828920 CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT19209 cf_6373 itcm_i_23741 23742 Zingiberol 6455496 CC12CCCC(=C)C1CC(CC2)CC(C)(C)O CC12CCCC(=C)C1CC(CC2)CC(C)(C)O 0 cf_6374 itcm_i_23742 23743 Glutamine 56-85-9 5961 CHEMBL930 21982462 C(CC(=O)N)[C@@H](C(=O)O)N C(CC(=O)N)[C@@H](C(=O)O)N 0 cf_6380 TCMID_I_32918 itcm_i_23743 23744 Hemolysin 24526-64-5 4528 CHEMBL273575 28437613 CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3 CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3 2 cf_6383 itcm_i_23744 23745 Folinic Acid 1958/5/9 143 CHEMBL69905 22226241 C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O 2 cf_6384 itcm_i_23745 23746 β-Bergamotene 6427473 11090225 CC(=CCCC1([C@H]2CCC(=C)[C@@H]1C2)C)C CC(=CCCC1([C@H]2CCC(=C)[C@@H]1C2)C)C 0 cf_6385 itcm_i_23746 23747 Sophoramine 52932-74-8 618327 14075298 C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4 C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4 1 SMIT17759 cf_6387 itcm_i_23747 23748 Melilotigenin 189227 C[C@]12CC[C@@H]([C@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5=O)(C)C(=O)O)C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5=O)(C)C(=O)O)C)C)C)(C)CO)O 0 cf_6390 itcm_i_23748 23749 Oxysophocarpine 26904-64-3 161544 CHEMBL380410 26132528 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] 0 cf_6391 TCMID_I_29973 itcm_i_23749 23750 Aurapten 1795390 CC(=CCC/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C CC(=CCC/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C 2 cf_6393 itcm_i_23750 23751 Eriocitrin 22833655 C1[C@@H](CC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O C1[C@@H](CC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O 2 cf_6395 itcm_i_23751 23752 Ichangin 10171-61-6 441801 17448343 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C 1 cf_6396 itcm_i_23752 23753 ringenin-4'-Glucoside-7-Rutinoside 21550525 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)O)O)O)O 2 cf_6400 itcm_i_23753 23754 Obacunone 5320246 C[C@]12C=CC(=O)OC(C1CC(=O)[C@@]3(C2CCC4([C@]35[C@H](O5)C(=O)OC4C6=COC=C6)C)C)(C)C C[C@]12C=CC(=O)OC(C1CC(=O)[C@@]3(C2CCC4([C@]35[C@H](O5)C(=O)OC4C6=COC=C6)C)C)(C)C 1 cf_6403 itcm_i_23754 23755 Obaculactone 1392-24-1 65071 28614729 C[C@@]12CC[C@H]3[C@]([C@@]14C(O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C C[C@@]12CC[C@H]3[C@]([C@@]14C(O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C 1 cf_6404 itcm_i_23755 23756 11-O-Syringylbergenin 126485-47-0 195481 2635600 COC1=CC(=CC(=C1O)OC)C(=O)OC[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O COC1=CC(=CC(=C1O)OC)C(=O)OC[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O 2 cf_6410 itcm_i_23756 23757 Ardicrenin 143016-77-7 3083371 1529032 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89C1C[C@](C[C@@H](C1(CC[C@]8([C@@]7(CCC6C5(C)C)C)C)CO9)O)(C)C=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89C1C[C@](C[C@@H](C1(CC[C@]8([C@@]7(CCC6C5(C)C)C)C)CO9)O)(C)C=O)C)O)O)O 0 cf_6412 itcm_i_23757 23758 11-O-Galloylbergenin 82958-44-9 14464334 21355191 COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O 2 cf_6417 TCMID_I_39682 itcm_i_23758 23759 Kaempferol-3-O-Rhamnopyranoside 25202794 18069236 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC=C(C=C4)O)O)O)O 3 SMIT16153 cf_6418 itcm_i_23759 23760 ((E)-3, 3'-Dimethoxy-4, 4'-Dihydroxystilbene) 7329-69-3 5280698 CHEMBL2260731 27418278 COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C2=CC(=C(C=C2)O)OC)O 2 cf_6420 itcm_i_23760 23761 4,4'-Dihydroxy-3,3'-Dimethoxybenzophenone 15740213 21072773 COC1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)O)OC)O 2 cf_6422 itcm_i_23761 23762 4-Hydroxy-3-Methoxybenzamide 19072-58-3 354088 15702644 COC1=C(C=CC(=C1)C(=O)N)O COC1=C(C=CC(=C1)C(=O)N)O 1 cf_6424 TCMID_I_40046 itcm_i_23762 23763 7,4'-Dihydroxyflavonol 2034-65-3 5281611 CHEMBL242383 20079815 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O 3 cf_6428 itcm_i_23763 23764 Erythro-And Threo-Guaiacylglycerol-β-Coniferyl Aldehyde Ether 46229016 CHEMBL590993 COC1=C(C=CC(=C1)/C=C/C=O)OC(CO)C(C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C=O)OC(CO)C(C2=CC(=C(C=C2)O)OC)O 2 cf_6436 itcm_i_23764 23765 Garbanzol 1226-22-8 3512634 C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O 2 SMIT15505 cf_6439 itcm_i_23765 23766 Methyl Syringate 884-35-5 70164 CHEMBL1236122 24196854 COC1=CC(=CC(=C1O)OC)C(=O)OC COC1=CC(=CC(=C1O)OC)C(=O)OC 1 cf_6448 TCMID_I_14726 | TCMID_I_33534 | TCMID_I_40635 itcm_i_23766 23767 Parahydroxy cinmaldehyde 2538-87-6 641301 CHEMBL431836 23266278 C1=CC(=CC=C1/C=C/C=O)O C1=CC(=CC=C1/C=C/C=O)O 1 cf_6459 TCMID_I_36256 | TCMID_I_37946 itcm_i_23767 23768 Licorice 69097-97-8 1889 CHEMBL271939 10953322 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O 2 cf_6463 itcm_i_23768 23769 Hydrogese 5150-32-3 662 CHEMBL398847 21772993 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 cf_6464 itcm_i_23769 23770 5,7,3',5'-tetrahydroxy-flavanone 11483087 12579839 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=CC(=C3)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=CC(=C3)O)O 2 cf_6467 itcm_i_23770 23771 1-(3-Furyl)-3-Methoxy-4-Methyl-1-Pentanone 34359-72-3 3015679 CC(C)C(CC(=O)C1=COC=C1)OC CC(C)C(CC(=O)C1=COC=C1)OC 1 cf_6472 itcm_i_23771 23772 Malonyl Shisonin 44256767 21351722 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O 4 cf_6477 itcm_i_23772 23773 Luteolin-7-O-Diglucuronide 5282153 21447597 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O 3 cf_6478 TCMID_I_13135 | TCMID_I_26677 itcm_i_23773 23774 Lacceric Acid 25202402 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 cf_6480 itcm_i_23774 23775 β-Dimorphecolic Acid 5312829 26246722 CCCCC/C=C/C=C/[C@H](CCCCCCCC(=O)O)O CCCCC/C=C/C=C/[C@H](CCCCCCCC(=O)O)O 0 cf_6482 itcm_i_23775 23776 Communol 1231-35-2 637125 CHEMBL498097 24853713 C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C 0 cf_6483 itcm_i_23776 23777 Kaur-15-En-17-Ol 14696-33-4 | 14696-33-4 3082069 2085405 C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@@H](C3)C(=C4)CO)(C)C C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@@H](C3)C(=C4)CO)(C)C 0 SMIT00767 cf_6484 TCMID_I_12177 itcm_i_23777 23778 Baimonidine 59803-98-4 2435 CHEMBL844 22346120 C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br 2 cf_6485 itcm_i_23778 23779 Propeimine 107-10-8 7852 CHEMBL14409 22925120 CCCN CCCN 0 cf_6486 TCMID_I_17921 itcm_i_23779 23780 Anemaran A 10376280 CHEMBL469705 7760077 C/C/1=C/CO[C@]2(CCCC([C@@H]2CC1)(C)C)C C/C/1=C/CO[C@]2(CCCC([C@@H]2CC1)(C)C)C 0 cf_6488 itcm_i_23780 23781 Anemaran B 10354206 CHEMBL448970 7760077 C[C@]12CCCC([C@@H]1CC[C@]3([C@H](O3)CO2)C)(C)C C[C@]12CCCC([C@@H]1CC[C@]3([C@H](O3)CO2)C)(C)C 0 cf_6489 itcm_i_23781 23782 Timosaponin A- I 46173862 25053552 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CCC(CO7)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CCC(CO7)C 0 cf_6490 TCMID_I_32726 itcm_i_23782 23783 Timosaponin A- Iii 41059-79-4 53486208 23542670 C[C@H]1C2C(C[C@H]3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6C([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC18CCC(CO8)C C[C@H]1C2C(C[C@H]3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6C([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC18CCC(CO8)C 0 SMIT19505 cf_6492 itcm_i_23783 23784 Timosaponin B- Ii 136656-07-0 53486384 23542670 C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6[C@@H](C(C([C@H](O6)CO)O)O)OC7C(C(C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)COC8C(C(C([C@H](O8)CO)O)O)O)O C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6[C@@H](C(C([C@H](O6)CO)O)O)OC7C(C(C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)COC8C(C(C([C@H](O8)CO)O)O)O)O 0 cf_6493 itcm_i_23784 23785 Desgalactotigonin 54608921 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 0 cf_6494 itcm_i_23785 23786 Cerbil 65597-42-4 13786166 11706272 COC(=O)C1=COC=C2C1=CC=C2C=O COC(=O)C1=COC=C2C1=CC=C2C=O 0 cf_6498 itcm_i_23786 23787 Gardoside 22524229 C=C1C(CC2C1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O C=C1C(CC2C1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O 0 cf_6499 itcm_i_23787 23788 1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenthren-17-Yl]Ethanone 536972 CC(=O)C1CCC2C1(C(CC3C2CCC4C3(CCCC4)C)O)C CC(=O)C1CCC2C1(C(CC3C2CCC4C3(CCCC4)C)O)C 0 cf_6502 itcm_i_23788 23789 Aconitine 302-27-2 245005 CHEMBL1979562 22628040 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC 1 cf_6504 TCMID_I_43322 | TCMID_I_554 itcm_i_23789 23790 Mesaconitine 2752-64-9 124604772 18778973 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)O)OC CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)O)OC 1 cf_6505 itcm_i_23790 23791 Dicyclopentadiene Diepoxide 53350302 C1[C@H]2C3CC4C(C3[C@@H]1C5C2O5)O4 C1[C@H]2C3CC4C(C3[C@@H]1C5C2O5)O4 0 cf_6506 itcm_i_23791 23792 Antioxidant No. 33 96-76-4 14339290 CCC(C)(C)C1=CC(=C(C=C1)O)CC=C CCC(C)(C)C1=CC(=C(C=C1)O)CC=C 1 cf_6508 itcm_i_23792 23793 Benzoylmesaconine 63238-67-5 125121616 18778973 CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC 1 cf_6509 itcm_i_23793 23794 Talatisamine 20501-56-8 441761 CHEMBL2227790 26767293 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC 0 cf_6510 TCMID_I_23827 itcm_i_23794 23795 Lyciumamide 56121-42-7 124319 19645232 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 cf_6513 TCMID_I_30371 | TCMID_I_37036 | TCMID_I_25013 itcm_i_23795 23796 Hyoscyamine 101-31-5 3661 CHEMBL9751 21985443 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 1 cf_6515 itcm_i_23796 23797 Sugiol 511-05-7 275529 20822784 CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O 1 cf_6518 itcm_i_23797 23798 Betaine 6640-00-2 248 CHEMBL95889 22532405 C[N+](C)(C)CC(=O)O C[N+](C)(C)CC(=O)O 0 cf_6519 MOL000430 itcm_i_23798 23799 α-Dimorphecolic Acid,9-Hydroxy-10E,12Z-Octadecadienoic Acid 73543-67-6 5312830 CHEMBL1230670 27832777 CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O 0 cf_6520 itcm_i_23799 23800 4,4A,5,6,7,8-Hexahydrophthalen-2(3H)-One 1196-55-0 277449 C1CCC2=CC(=O)CCC2C1 C1CCC2=CC(=O)CCC2C1 0 cf_6530 itcm_i_23800 23801 5-(3,3-Dimethyloxiran-2-Yl)-3-Methylpent-1-En-3-Ol 15249-35-1 529304 CHEMBL2228375 21922925 CC1(C(O1)CCC(C)(C=C)O)C CC1(C(O1)CCC(C)(C=C)O)C 0 cf_6531 TCMID_I_33231 itcm_i_23801 23802 Methanol 67-56-1 887 CHEMBL14688 24133248 CO CO 0 cf_6532 TCMID_I_33696 | TCMID_I_33697 | TCMID_I_35445 | TCMID_I_36175 MOL004477 itcm_i_23802 23803 Undecan-2-Ol 1653-30-1 15448 20512565 CCCCCCCCCC(C)O CCCCCCCCCC(C)O 0 SMIT18130 cf_6533 TCMID_I_22203 | TCMID_I_29123 | TCMID_I_34309 itcm_i_23803 23804 Ethyl 3-(4-Methoxyphenyl)Acrylate 99880-64-5 74728 16360934 CCOC(=O)C=CC1=CC=C(C=C1)OC CCOC(=O)C=CC1=CC=C(C=C1)OC 1 cf_6535 itcm_i_23804 23805 Bicyclo[3.3.1]Non-2-Ol 2568-14-1 557157 C1CC2CCC(C(C1)C2)O C1CC2CCC(C(C1)C2)O 0 cf_6536 itcm_i_23805 23806 (S)-2-Methyl-6-(4-Methylcyclohex-3-En-1-Yl)Hepta-2,6-Dien-1-Ol 10067-28-4 71355833 CC1=CC[C@H](CC1)C(=C)CCC=C(C)CO CC1=CC[C@H](CC1)C(=C)CCC=C(C)CO 0 cf_6537 itcm_i_23806 23807 3,7-Dimethylocta-1,3,6-Triene 13877-91-3 18756 CHEMBL3187449 22518079 CC(=CCC=C(C)C=C)C CC(=CCC=C(C)C=C)C 0 cf_6538 TCMID_I_41524 | TCMID_I_41634 itcm_i_23807 23808 1,5-Dimethyl-8-(Propan-2-Ylidene)Cyclodeca-1,5-Diene 177602 US2008124772 CC1=CCCC(=CCC(=C(C)C)CC1)C CC1=CCCC(=CCC(=C(C)C)CC1)C 0 cf_6539 itcm_i_23808 23809 (1R,2S,5S)-5-Isopropyl-2-Methylbicyclo[3.1.0]Hexan-2-Ol 15537-55-0 20055523 12683013 CC(C)[C@@]12CC[C@]([C@@H]1C2)(C)O CC(C)[C@@]12CC[C@]([C@@H]1C2)(C)O 0 cf_6540 TCMID_I_21328 itcm_i_23809 23810 (8S,8As)-8-Hydroxy-3,5,8A-Trimethyl-7,8,8A,9-Tetrahydrophtho[2,3-B]Furan-4(6H)-One 17015-43-9 101289704 20491080 CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C 1 cf_6541 itcm_i_23810 23811 2,7-Dimethyl-3,6-Dimethyleneocta-1,7-Diene 16714-60-6 556189 21299131 CC(=C)C(=C)CCC(=C)C(=C)C CC(=C)C(=C)CCC(=C)C(=C)C 0 cf_6542 itcm_i_23811 23812 (5R,6R)-3,6-Dimethyl-5-(Prop-1-En-2-Yl)-6-Vinyl-4,5,6,7-Tetrahydrobenzofuran 17910-09-7 12305301 27286338 CC1=COC2=C1C[C@@H]([C@@](C2)(C)C=C)C(=C)C CC1=COC2=C1C[C@@H]([C@@](C2)(C)C=C)C(=C)C 1 cf_6543 itcm_i_23812 23813 (1R,11R)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-Diene 5363694 C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C 0 cf_6545 TCMID_I_33280 itcm_i_23813 23814 (4S,5S)-5-Methyl-4-(Prop-1-En-2-Yl)-2-(Propan-2-Ylidene)-5-Vinylcyclohexanone 20303-60-0 10955018 24005020 CC(=C1C[C@H]([C@](CC1=O)(C)C=C)C(=C)C)C CC(=C1C[C@H]([C@](CC1=O)(C)C=C)C(=C)C)C 0 cf_6548 itcm_i_23814 23815 1,7-Bis(4-Hydroxyphenyl)Hepta-1,6-Diene-3,5-Dione 147439 21584247 C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O 2 cf_6552 itcm_i_23815 23816 (1R,10R)-6,10-Dimethyl-3-(Propan-2-Ylidene)-11-Oxabicyclo[8.1.0]Undec-6-En-4-One 92691-35-5 11637239 21287405 C/C/1=C\CC[C@]2([C@@H](O2)CC(=C(C)C)C(=O)C1)C C/C/1=C\CC[C@]2([C@@H](O2)CC(=C(C)C)C(=O)C1)C 0 cf_6553 MOL000921 itcm_i_23816 23817 (5Z,9Z)-3,6,10-Trimethyl-7,8,11,11A-Tetrahydrocyclodeca[B]Furan-2(4H)-One 90471896 C/C/1=C/CC2=C(C(=O)OC2C/C(=C\CC1)/C)C C/C/1=C/CC2=C(C(=O)OC2C/C(=C\CC1)/C)C 0 cf_6555 itcm_i_23817 23818 2,3,3-Trimethyl-2-(3-Methylbuta-1,3-Dien-1-Yl)-6-Methylenecyclohexanone 5373835 29142412 CC(=C)/C=C/C1(C(=O)C(=C)CCC1(C)C)C CC(=C)/C=C/C1(C(=O)C(=C)CCC1(C)C)C 0 cf_6558 itcm_i_23818 23819 (3Z,7Z)-3,7,10,10-Tetramethyl-12-Oxa-Bicyclo[9.1.0]Dodeca-3,7-Diene 5318105 C/C/1=C\CC(C2C(O2)C/C(=C/CC1)/C)(C)C C/C/1=C\CC(C2C(O2)C/C(=C/CC1)/C)(C)C 0 cf_6559 itcm_i_23819 23820 (5Z,8Z)-7H-Benzo[7]Annulene 264-09-5 637504 12467426 C1C=CC2=CC=CC=C2C=C1 C1C=CC2=CC=CC=C2C=C1 1 cf_6561 itcm_i_23820 23821 1-Heptylcyclobutanecarboxylic Acid 13301841 CCCCCCCC1(CCC1)C(=O)O CCCCCCCC1(CCC1)C(=O)O 0 cf_6564 itcm_i_23821 23822 (5R,6S,9R)-6-Methyl-3-(Propan-2-Ylidene)-9-(Prop-1-En-2-Yl)-1-Oxaspiro[4.4]Non-2-One 14191394 CHEMBL2332434 28625730 C[C@H]1CC[C@@H]([C@@]12CC(=C(C)C)C(=O)O2)C(=C)C C[C@H]1CC[C@@H]([C@@]12CC(=C(C)C)C(=O)O2)C(=C)C 0 cf_6565 itcm_i_23822 23823 (5S,8R,9S,10S,13S,14S)-3-Ethyl-3-Hydroxy-10,13-Dimethyl-Tetradecahydro-2H-Cyclopenta[A]Phenthren-17(14H)-One 561925 CCC1(CCC2(C(C1)CCC3C2CCC4(C3CCC4=O)C)C)O CCC1(CCC2(C(C1)CCC3C2CCC4(C3CCC4=O)C)C)O 0 cf_6567 itcm_i_23823 23824 (3Az,6Z,8E)-3,8-Dimethyl-5-(Propan-2-Ylidene)Azulen-1(5H)-One 111873-87-1 11264315 CC1=C2C(=CC(=C(C)C)C=C1)C(=CC2=O)C CC1=C2C(=CC(=C(C)C)C=C1)C(=CC2=O)C 0 cf_6568 itcm_i_23824 23825 (1As,3As,6As,6Br)-5,5,6B-Trimethyl-1,1A,3A,4,5,6,6A,6B-Octahydrocyclopropa[E]Indene-1A,2-Dicarbaldehyde 37841-91-1 37839 CHEMBL518292 24408731 C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O 0 cf_6569 TCMID_I_11765 itcm_i_23825 23826 Hex-5-En-2-Ol 626-94-8 41170 22824894 CC(CCC=C)O CC(CCC=C)O 0 cf_6570 itcm_i_23826 23827 2,6,9,9-Tetramethylcycloundeca-2,6,10-Trienone 471-05-6 5725 22305785 CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C 0 cf_6571 itcm_i_23827 23828 1,2,3,4,4A,5,6,8A-Octahydrophthalene 4276-46-4 565677 C1CCC2C=CCCC2C1 C1CCC2C=CCCC2C1 0 cf_6575 itcm_i_23828 23829 (3S,3As,6S,8As)-3-Methyl-8-Methylidene-5-(Propan-2-Ylidene)Octahydro-6H-3A,6-Epoxyazulen-6-Ol 12310886 CHEMBL2367911 17059004 C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@@](O3)(CC2=C)O C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@@](O3)(CC2=C)O 0 cf_6580 itcm_i_23829 23830 (3Z,7Z)-1,5,5,8-Tetramethyl-12-Oxa-Bicyclo[9.1.0]Dodeca-3,7-Diene 5463721 21299136 C/C/1=C\CC(/C=C\CC2(C(O2)CC1)C)(C)C C/C/1=C\CC(/C=C\CC2(C(O2)CC1)C)(C)C 0 SMIT15789 cf_6582 TCMID_I_9670 | TCMID_I_9672 itcm_i_23830 23831 (5R,6S,9S)-6-Methyl-3-(Propan-2-Ylidene)-9-(Prop-1-En-2-Yl)-1-Oxaspiro[4.4]Non-2-One 10014272 CHEMBL2332433 22853802 C[C@H]1CC[C@H]([C@@]12CC(=C(C)C)C(=O)O2)C(=C)C C[C@H]1CC[C@H]([C@@]12CC(=C(C)C)C(=O)O2)C(=C)C 0 cf_6583 MOL004248 itcm_i_23831 23832 (3R,10S)-3-Isopropyl-6,10-Dimethylcyclodec-6-Ene-1,4-Dione 108944-67-8 24836956 26281553 C[C@H]1CC/C=C(\CC(=O)[C@H](CC1=O)C(C)C)/C C[C@H]1CC/C=C(\CC(=O)[C@H](CC1=O)C(C)C)/C 0 cf_6584 TCMID_I_15371 itcm_i_23832 23833 (3E,7Z)-10-(1-Hydroxypropan-2-Ylidene)-3,7-Dimethylcyclodeca-3,7-Dienone 103994-29-2 24836955 18663560 C/C/1=C/C/C(=C(/C)\CO)/C(=O)C/C(=C\CC1)/C C/C/1=C/C/C(=C(/C)\CO)/C(=O)C/C(=C\CC1)/C 0 cf_6588 TCMID_I_10146 itcm_i_23833 23834 (S)-1,5,8-Trimethyl-7,8-Dihydrophtho[2,1-B]Furan-9(6H)-One 131751498 CC1CCC2=C(C1=O)C3=C(C=C2C)OC=C3C CC1CCC2=C(C1=O)C3=C(C=C2C)OC=C3C 2 cf_6589 itcm_i_23834 23835 (3S,3As,8R,8Ar)-3,8-Dihydroxy-3,8-Dimethyl-5-(Propan-2-Ylidene)-Hexahydroazulen-6(1H,2H,7H)-One 108887-68-9 14632998 CHEMBL2332427 19398040 CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1=O)(C)O)C CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1=O)(C)O)C 0 cf_6590 TCMID_I_11786 MOL004280 itcm_i_23835 23836 (S,Z)-6-Methyl-5-(3-Oxobutyl)-2-(Propan-2-Ylidene)Cyclohept-4-Enone 116425-36-6 21769417 C[C@H]1CC(=O)C(=C(C)C)CC=C1CCC(=O)C C[C@H]1CC(=O)C(=C(C)C)CC=C1CCC(=O)C 0 cf_6592 MOL004246 itcm_i_23836 23837 (3S,3As,5S,8As)-3A-Hydroxy-3,3',3',8-Tetramethyl-1,2,3,3A,4,8A-Hexahydro-6H-Spiro[Azulene-5,2'-Oxiran]-6-One 10264129 CHEMBL2332432 20461629 C[C@H]1CC[C@@H]2[C@@]1(C[C@@]3(C(=O)C=C2C)C(O3)(C)C)O C[C@H]1CC[C@@H]2[C@@]1(C[C@@]3(C(=O)C=C2C)C(O3)(C)C)O 0 cf_6593 TCMID_I_7115 itcm_i_23837 23838 (S)-6-((1R,4S,5S)-4,5-Dihydroxy-4-Methylcyclohex-2-Enyl)-2-Methylhept-2-En-4-One 14287398 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)O)O C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)O)O 0 cf_6594 MOL004338 itcm_i_23838 23839 (1S,3R,6R,7R)-1-Methyl-7-(2-(2-Methyl-1,3-Dioxolan-2-Yl)Ethyl)-4-(Propan-2-Ylidene)Bicyclo[4.1.0]Heptan-3-Ol 10802724 CC(=C1C[C@@H]2[C@H]([C@@]2(C[C@H]1O)C)CCC3(OCCO3)C)C CC(=C1C[C@@H]2[C@H]([C@@]2(C[C@H]1O)C)CCC3(OCCO3)C)C 0 cf_6596 itcm_i_23839 23840 4-((1S,6R,7R)-4-(2-Hydroxypropan-2-Yl)-1-Methylbicyclo[4.1.0]Hept-3-En-7-Yl)Butan-2-One 10537804 CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC=C(C2)C(C)(C)O)C CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC=C(C2)C(C)(C)O)C 0 cf_6597 itcm_i_23840 23841 3-Hydroperoxy-2,6,6,9-Tetramethylcycloundeca-1,4,8-Triene 228565-88-6 131752029 C/C/1=C/CC(/C=C/C(/C(=C\CC1)/C)OO)(C)C C/C/1=C/CC(/C=C/C(/C(=C\CC1)/C)OO)(C)C 0 cf_6599 itcm_i_23841 23842 (3S,3As,6R,8S,8As)-3,8-Dimethyl-5-(Propan-2-Ylidene)Octahydro-6H-3A,6-Epoxyazulen-6-Ol 11831434 C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C[C@@H]2C)O C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C[C@@H]2C)O 0 cf_6600 itcm_i_23842 23843 (4As,5R,7As)-7A-Methyl-5-(Prop-1-En-2-Yl)-3-(Propan-2-Ylidene)-Hexahydrocyclopenta[B]Pyran-2(3H)-One 10263441 CHEMBL2332425 CC(=C1C[C@H]2[C@@H](CC[C@@]2(OC1=O)C)C(=C)C)C CC(=C1C[C@H]2[C@@H](CC[C@@]2(OC1=O)C)C(=C)C)C 0 cf_6601 TCMID_I_8047 itcm_i_23843 23844 (4Ar,5R,5As,6Ar)-6A-Hydroxy-3,5A-Dimethyl-5-(3-Oxobutyl)-4,4A,5,5A,6,6A-Hexahydro-2H-Cyclopropa[F][1]Benzofuran-2-One 9992974 CC1=C2C[C@@H]3[C@H]([C@@]3(C[C@]2(OC1=O)O)C)CCC(=O)C CC1=C2C[C@@H]3[C@H]([C@@]3(C[C@]2(OC1=O)O)C)CCC(=O)C 0 cf_6602 itcm_i_23844 23845 Azulen-5-Ylmethanol 124121996 C1=CC2=CC=CC2=CC(=C1)CO C1=CC2=CC=CC2=CC(=C1)CO 0 cf_6605 itcm_i_23845 23846 (Z)-5-Isopropyl-3,8-Dimethyl-1,3A,4,5,6,8A-Hexahydroazulene 22216630 CC1=CC[C@H](C[C@@H]2[C@H]1CC=C2C)C(C)C CC1=CC[C@H](C[C@@H]2[C@H]1CC=C2C)C(C)C 0 cf_6606 itcm_i_23846 23847 (E)-1-Ethylidene-7A-Methyl-Octahydro-1H-Indene 5373026 C/C=C/1\CCC2C1(CCCC2)C C/C=C/1\CCC2C1(CCCC2)C 0 cf_6607 itcm_i_23847 23848 4-Hydroxy-3,3,5-Trimethyl-4-Vinylcyclohexanone 9964263 C[C@@H]1C[C@H](CC([C@@]1(C#C)O)(C)C)O C[C@@H]1C[C@H](CC([C@@]1(C#C)O)(C)C)O 0 cf_6608 itcm_i_23848 23849 Ethyl 3-Phenylacrylate 103-36-6 7649 CHEMBL3182745 20491085 CCOC(=O)C=CC1=CC=CC=C1 CCOC(=O)C=CC1=CC=CC=C1 1 cf_6609 itcm_i_23849 23850 2,6-Dimethylocta-1,7-Diene 6874-35-7 522313 17009001 CC(CCCC(=C)C)C=C CC(CCCC(=C)C)C=C 0 cf_6611 itcm_i_23850 23851 5-Isopropyl-2-Methylenecyclohexanone 15297-07-1 557612 CC(C)C1CCC(=C)C(=O)C1 CC(C)C1CCC(=C)C(=O)C1 0 cf_6612 itcm_i_23851 23852 (1R)-1,4-Dimethyl-8-Methylene-2-Oxa-Bicyclo[3.2.1]Octane 21700-60-7 11355587 C[C@@H]1CO[C@@]2(CC[C@H]1C2=C)C C[C@@H]1CO[C@@]2(CC[C@H]1C2=C)C 0 cf_6613 itcm_i_23852 23853 2-Methyl-6-(4-Methylcyclohexa-1,4-Dienyl)Heptan-4-One 83448-58-2 71407235 8011097 CC1=CCC(=CC1)C(C)CC(=O)CC(C)C CC1=CCC(=CC1)C(C)CC(=O)CC(C)C 0 cf_6614 itcm_i_23853 23854 6-(2-Hydroxypropan-2-Yl)-3-Methylcyclohex-2-Enone 87791-00-2 557484 CC1=CC(=O)C(CC1)C(C)(C)O CC1=CC(=O)C(CC1)C(C)(C)O 0 cf_6615 itcm_i_23854 23855 (2,6-Dihydroxy-4-Methoxyphenyl)((1R,2S,6R)-3-Methyl-2-(3-Methylbut-2-Enyl)-6-Phenylcyclohex-3-Enyl)Methanone 89837-52-5 6483648 CHEMBL379110 16497706 CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3 CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3 2 cf_6616 TCMID_I_16591 itcm_i_23855 23856 5-Isopropyl-2-Methylcyclohexa-2,4-Dienone 119439-22-4 15601951 CC1=CC=C(CC1=O)C(C)C CC1=CC=C(CC1=O)C(C)C 0 cf_6618 itcm_i_23856 23857 1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Hepta-1,6-Diene-3,5-Dione 146723 21584247 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O 2 cf_6619 itcm_i_23857 23858 (2,4-Dihydroxy-6-Methoxyphenyl)(3-Methyl-2-(3-Methylbut-2-Enyl)-6-Phenylcyclohex-3-Enyl)Methanone 10069916 CHEMBL398503 15081087 CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)O)O)C3=CC=CC=C3 CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)O)O)C3=CC=CC=C3 2 cf_6620 itcm_i_23858 23859 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione 94875-80-6 2889 CHEMBL3187799 23122128 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O 2 cf_6621 itcm_i_23859 23860 (S)-2-Methyl-5-((R)-6-Methylhept-5-En-2-Yl)Cyclohexa-1,3-Diene 495-60-3 | 495-60-3 11127403 CHEMBL479020 23272109 CC1=CC[C@H](C=C1)[C@H](C)CCC=C(C)C CC1=CC[C@H](C=C1)[C@H](C)CCC=C(C)C 0 SMIT01662 cf_6622 MOL000929 itcm_i_23860 23861 Quercetagetin 90-18-6 5281680 CHEMBL413552 22594840 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O 3 cf_6625 TCMID_I_18290 itcm_i_23861 23862 Schaftoside 71307559 C1[C@H]([C@H]([C@@H](C(O1)OC2=C3C(=C(C(=C2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O C1[C@H]([C@H]([C@@H](C(O1)OC2=C3C(=C(C(=C2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 cf_6628 itcm_i_23862 23863 5Alpha-Stigmast-7-En-3Beta-Ol 5321511 CCC(CCC(C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 cf_6632 itcm_i_23863 23864 7,22,25-Stigmastatrienol 5321510 CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C 0 cf_6633 itcm_i_23864 23865 7,24-Stigmastadienol 50632-69-4 5321504 CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 cf_6634 itcm_i_23865 23866 7,25-Stigmastadienol 6785-58-6 623142 CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C 0 cf_6635 itcm_i_23866 23867 Bryonolic Acid 5315521 C[C@@]12CC[C@@]3(C4=C(CCC3([C@@H]1CC(CC2)(C)C(=O)O)C)[C@]5(CCC(C(C5CC4)(C)C)O)C)C C[C@@]12CC[C@@]3(C4=C(CCC3([C@@H]1CC(CC2)(C)C(=O)O)C)[C@]5(CCC(C(C5CC4)(C)C)O)C)C 0 cf_6637 itcm_i_23867 23868 Campesterol 5315641 US7846874 CC(C)C(C)CCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)CCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_6638 itcm_i_23868 23869 Kaurene 5318786 24515787 CC1(CCCC2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C CC1(CCCC2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C 0 cf_6642 itcm_i_23869 23870 Linoleyl Acetate 5999-95-1 5319042 24414453 CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C 0 cf_6643 MOL001645 itcm_i_23870 23871 Stearin 54305395 US2011245394 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 cf_6646 itcm_i_23871 23872 Trichothecin 6379-69-7 5281537 26057253 C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3 C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3 0 cf_6649 itcm_i_23872 23873 5,25-Sitost-Dienol 13833123 CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C 0 cf_6651 TCMID_I_19964 itcm_i_23873 23874 7-Oxoisomultiflorenol 10365992 C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4=O)(C)C)O)C)C C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4=O)(C)C)O)C)C 0 cf_6653 TCMID_I_16351 itcm_i_23874 23875 Cucurbitacin B 6199-67-3 25245488 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O 0 SMIT00503 cf_6655 itcm_i_23875 23876 Hexadecane 544-76-3 172416 US7264711 CCCCCCCCCCCCCCC[CH2] CCCCCCCCCCCCCCC[CH2] 0 SMIT00080 cf_6656 itcm_i_23876 23877 Karounidiol 10455948 8069963 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO 0 SMIT16183 cf_6658 TCMID_I_28679 itcm_i_23877 23878 Lignocericacid 302912-17-0 16213616 US9673030 CCCCCCCCCCCCCCCCCCCCCCC[13C](=O)O CCCCCCCCCCCCCCCCCCCCCCC[13C](=O)O 0 cf_6659 TCMID_I_12794 itcm_i_23878 23879 Methyl Palmitate 112-39-0 10378565 CCCCCCCCCCCCCCC[14C](=O)OC CCCCCCCCCCCCCCC[14C](=O)OC 0 SMIT00082 cf_6661 itcm_i_23879 23880 Myristicacid 98978-63-3 23440040 CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Fe+3] CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Fe+3] 0 cf_6662 TCMID_I_15195 itcm_i_23880 23881 phthalene 16499-05-1 | 91-20-3 177751 CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C 2 SMIT00181 cf_6663 itcm_i_23881 23882 Pentadecanoicacid 82144-78-3 13615306 CCCCCCCCCCCCCC(C(=O)O)Br CCCCCCCCCCCCCC(C(=O)O)Br 0 cf_6664 TCMID_I_16818 itcm_i_23882 23883 Phytol 7541-49-3 11301173 CC([13CH3])C[13CH2]C[C@@H]([13CH3])C[13CH2]C[C@@H]([13CH3])C[13CH2]C/C(=C/[13CH2]O)/[13CH3] CC([13CH3])C[13CH2]C[C@@H]([13CH3])C[13CH2]C[C@@H]([13CH3])C[13CH2]C/C(=C/[13CH2]O)/[13CH3] 0 SMIT00103 cf_6665 itcm_i_23883 23884 Pyrene 1718-52-1 | 129-00-0 6912026 16833855 [2H]C1=C(C2=C3C(=C1[2H])C(=C(C4=C(C(=C(C(=C43)C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] [2H]C1=C(C2=C3C(=C1[2H])C(=C(C4=C(C(=C(C(=C43)C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] 4 SMIT00232 cf_6666 itcm_i_23884 23885 Stigmastanol 138126-65-5 56924079 24253572 C[C@H](CC[C@@H](CCO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C C[C@H](CC[C@@H](CCO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C 0 SMIT17795 cf_6667 itcm_i_23885 23886 Stigmasterol 50930798 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)C)C)C)C(C)C CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)C)C)C)C(C)C 0 cf_6668 itcm_i_23886 23887 Vanillicacid 2555-99-9 17366 COC1=C(C=CC(=C1)C(=O)O)OC2=CC(=CC(=C2O)OC)C(=O)O COC1=C(C=CC(=C1)C(=O)O)OC2=CC(=CC(=C2O)OC)C(=O)O 2 cf_6671 itcm_i_23887 23888 β-Cedrene 13833-25-5 9859094 17524436 CC(=C)[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=C CC(=C)[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=C 0 SMIT18326 cf_6675 TCMID_I_23295 | TCMID_I_33790 MOL001303 itcm_i_23888 23889 (Butylsulfonyl)Ethynylbenzene 568298 CCCCS(=O)(=O)C#CC1=CC=CC=C1 CCCCS(=O)(=O)C#CC1=CC=CC=C1 1 cf_6676 itcm_i_23889 23890 1-Ethenyl-1-Methyl-2-(1-Methylethenyl)-4-(Isopropyl)-Cyclohexane 25201281 CC(C)C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C CC(C)C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C 0 cf_6677 itcm_i_23890 23891 Protopaxatriol 1453-93-6 9847853 CHEMBL3634637 22474498 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C 0 cf_6681 TCMID_I_17968 MOL005340 itcm_i_23891 23892 Globulol 489-41-8 101716 22474965 CC1CCC2C1C3C(C3(C)C)CCC2(C)O CC1CCC2C1C3C(C3(C)C)CCC2(C)O 0 cf_6684 itcm_i_23892 23893 (3R,9R,10R)-Heptadec-1-En-4,6-Diyne-3,9,10-Triol 10540577 US8859615 CCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O CCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O 0 cf_6686 MOL012343 itcm_i_23893 23894 Paxynol 21852-80-2 5281149 CHEMBL71260 22121807 CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O 0 cf_6690 TCMID_I_7708 | TCMID_I_16586 itcm_i_23894 23895 Clovene 521210 27446104 CC1(C=CC23C1CCC(C2)(CCC3)C)C CC1(C=CC23C1CCC(C2)(CCC3)C)C 0 cf_6693 itcm_i_23895 23896 β-Guaiene 88-84-6 15560252 25920204 C[C@H]1CCC(=C(C)C)CC2=C1CC[C@@H]2C C[C@H]1CCC(=C(C)C)CC2=C1CC[C@@H]2C 0 cf_6698 MOL003393 itcm_i_23896 23897 Paxydol 114718-63-7 5283280 19127736 CCCCCCCC1C(O1)CC#CC#CC(C=C)O CCCCCCCC1C(O1)CC#CC#CC(C=C)O 0 cf_6699 itcm_i_23897 23898 Cam 464-49-3 159055 CHEMBL504760 21162008 C[C@@]12CC[C@@H](C1(C)C)CC2=O C[C@@]12CC[C@@H](C1(C)C)CC2=O 0 cf_6701 TCMID_I_35805 | TCMID_I_42008 | TCMID_I_43154 MOL000130 itcm_i_23898 23899 (Z)-Caryophyllene 18944704 CC/1CCCC(C2CC(C2/C=C1)(C)C)C CC/1CCCC(C2CC(C2/C=C1)(C)C)C 0 cf_6704 itcm_i_23899 23900 Ppi 1979/10/7 6581 CHEMBL1213529 22976102 C=CC(=O)O C=CC(=O)O 0 cf_6707 TCMID_I_578 | TCMID_I_26079 itcm_i_23900 23901 4-Aminobenzaldoxime 3419-18-9 6436931 C1=CC(=CC=C1/C=N/O)N C1=CC(=CC=C1/C=N/O)N 1 cf_6728 MOL012397 itcm_i_23901 23902 [(1S,2S,4S)-1,7,7-Trimethylnorborn-2-Yl] Propanoate 2756-56-1 23617863 27756702 CCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C CCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C 0 cf_6732 MOL012403 itcm_i_23902 23903 Pinitol 7020271 COC1[C@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O COC1[C@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O 0 cf_6733 itcm_i_23903 23904 Methyl Gerate 1189-09-9 5365910 29032491 CC(=CCC/C(=C/C(=O)OC)/C)C CC(=CCC/C(=C/C(=O)OC)/C)C 0 cf_6741 TCMID_I_33290 | TCMID_I_41007 itcm_i_23904 23905 3Beta-Hydroxy-Atractylon 5318149 CC1=COC2=C1CC3C(=C)C(CC[C@@]3(C2)C)O CC1=COC2=C1CC3C(=C)C(CC[C@@]3(C2)C)O 1 cf_6747 itcm_i_23905 23906 Taxifolin 215257-15-1 471 CHEMBL337309 30006874 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 2 cf_6748 TCMID_I_42699 | TCMID_I_42700 itcm_i_23906 23907 6,8-Di-C-Methylquercetin-3-Methyl Ether 10783637 CC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)C)O 3 cf_6749 itcm_i_23907 23908 Sitosterol 59297131 US7709666 CCC(CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC(CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 cf_6750 itcm_i_23908 23909 β-D-Glucopyranose 58265196 US9023813 C(C1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O C(C1[C@H](C([C@@H]([C@@H](O1)O)O)O)O)O 0 cf_6753 itcm_i_23909 23910 β-D-Fructopyranose 87-79-6 1101 CHEMBL23894 28320301 C(C(C(C(C(=O)CO)O)O)O)O C(C(C(C(C(=O)CO)O)O)O)O 0 cf_6755 itcm_i_23910 23911 8-methyl luteolin 45157618 CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O 3 cf_6757 itcm_i_23911 23912 3-methoxy-8-methyl quercetin 44259679 CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC 3 cf_6758 itcm_i_23912 23913 Licoagrochalcone B 325144-67-0 5318989 16288764 CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C 2 SMIT16278 cf_6763 TCMID_I_12746 | TCMID_I_30073 itcm_i_23913 23914 (R)-()-Citronellal 2385-77-5 | 106-23-0 75427 CHEMBL1081721 22945026 C[C@H](CCC=C(C)C)CC=O C[C@H](CCC=C(C)C)CC=O 0 SMIT01340 cf_6768 TCMID_I_29923 | TCMID_I_33598 | TCMID_I_35824 | TCMID_I_40649 MOL005315 itcm_i_23914 23915 (1R,4S,5S)-1-Isopropyl-4-Methyl-4-Bicyclo[3.1.0]Hexanol 11228920 CC(C)[C@]12CC[C@]([C@H]1C2)(C)O CC(C)[C@]12CC[C@]([C@H]1C2)(C)O 0 cf_6776 TCMID_I_29945 MOL009252 itcm_i_23915 23916 4-[(2R,3S)-4-(1,3-Benzodioxol-5-Yl)-2,3-Dimethylbutyl]-2-Methoxyphenol 10381847 28424569 C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)OC C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)OC 2 cf_6781 MOL009251 itcm_i_23916 23917 4-[(2R,3S,4S,5S)-5-(4-Hydroxy-3-Methoxyphenyl)-3,4-Dimethyloxolan-2-Yl]-2-Methoxyphenol 10736226 CHEMBL3601519 25248684 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 cf_6783 TCMID_I_27166 MOL009267 itcm_i_23917 23918 5-[(2S,3S)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole 10860310 CHEMBL578403 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C=C3)OCO4 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C=C3)OCO4 2 cf_6785 MOL009255 itcm_i_23918 23919 Kudos 61949-76-6 40463 CHEMBL589356 29149346 CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C 2 cf_6787 MOL009259 itcm_i_23919 23920 Machilin D 13939327 CHEMBL3105537 C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC 2 cf_6788 TCMID_I_13284 MOL009244 itcm_i_23920 23921 Myristargenol B 26195071 C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O 2 cf_6792 itcm_i_23921 23922 1'-Methoxy-2'-Hydroxydihydromollugin 5319446 CC1(C(C(C2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)O)C CC1(C(C(C2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)O)C 2 cf_6795 TCMID_I_13947 itcm_i_23922 23923 Cyclomulberrochromene 62596-34-3 | 62596-34-3 5481969 CHEMBL1770313 20815207 CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C 3 SMIT01180 | SMIT14864 cf_6796 TCMID_I_4516 | TCMID_I_26062 itcm_i_23923 23924 Moracenin D 5319885 CC1=CC([C@H](C(C1)OC2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC5=C4OC(=C(C5=O)CCC(C)(C)O)C6=C(C=C(C=C6)O)O)O CC1=CC([C@H](C(C1)OC2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC5=C4OC(=C(C5=O)CCC(C)(C)O)C6=C(C=C(C=C6)O)O)O 5 cf_6797 TCMID_I_14944 itcm_i_23924 23925 Mulberrofuran M 20056163 C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O 6 cf_6800 itcm_i_23925 23926 Mulberrofuran O 5319931 US2016067296 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O 5 cf_6802 itcm_i_23926 23927 Mulberrofuran P 5319932 US2016067296 CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 6 cf_6803 TCMID_I_15042 itcm_i_23927 23928 Mulberrofuran Q 20056164 US2016067296 C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O 5 cf_6804 itcm_i_23928 23929 Multiflor-7-Ene 5319934 C[C@@]12CC[C@@]3(C4=CCC5[C@@](C4CCC3([C@@H]1CC(CC2)(C)C)C)(CCCC5(C)C)C)C C[C@@]12CC[C@@]3(C4=CCC5[C@@](C4CCC3([C@@H]1CC(CC2)(C)C)C)(CCCC5(C)C)C)C 0 cf_6805 itcm_i_23929 23930 Cyclomulberrin 19275-51-5 | 19275-51-5 11742872 20815207 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C 3 SMIT00420 cf_6806 TCMID_I_4517 itcm_i_23930 23931 Moracenin C 21721911 US2016067296 CC1=C[C@@H]([C@H]([C@@H](C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O 5 cf_6808 itcm_i_23931 23932 Sanggenone A 10342974 CHEMBL1517104 CC(=CCC12C(=O)C3=C(C=C4C(=C3O)C=CC(O4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C CC(=CCC12C(=O)C3=C(C=C4C(=C3O)C=CC(O4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C 2 cf_6809 itcm_i_23932 23933 Mulberrofuran K 373222 CC1=CC2C3[C@@H](C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=CC2C3[C@@H](C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 5 cf_6814 itcm_i_23933 23934 Sanggenone B 20056282 CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=C[C@]5(C[C@@H](C4)C6=C(O5)C=CC(=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=C[C@]5(C[C@@H](C4)C6=C(O5)C=CC(=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C 3 cf_6815 itcm_i_23934 23935 Sanggenone D 9987332 CHEMBL464610 US2017296970 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O 4 cf_6817 itcm_i_23935 23936 Sanggenone E 21594933 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O 4 cf_6818 itcm_i_23936 23937 Sanggenone F 42608038 25981820 CC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C CC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C 2 cf_6819 TCMID_I_19246 itcm_i_23937 23938 Sanggenone G 101420350 CC(=CCCC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@@H](CC5=O)C6=C(C=C(C=C6)O)O)O)C CC(=CCCC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@@H](CC5=O)C6=C(C=C(C=C6)O)O)O)C 4 cf_6820 itcm_i_23938 23939 Sanggenone H 21721850 24901948 CC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C CC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C 2 cf_6821 TCMID_I_19248 itcm_i_23939 23940 Sanggenone I 21721851 22297755 CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C)C CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C)C 2 cf_6822 TCMID_I_19249 itcm_i_23940 23941 Sanggenone J 202526-55-4 101938900 CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O)C5=C(C6=C(C=C5O)OC7(C8=C(C=C(C=C8)O)OC7(C6=O)O)CC=C(C)C)O CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O)C5=C(C6=C(C=C5O)OC7(C8=C(C=C(C=C8)O)OC7(C6=O)O)CC=C(C)C)O 4 cf_6823 itcm_i_23941 23942 Sanggenone M 14334684 CC(=CCC12C(=O)C3=C(C4=C(C=C3O)OC(C=C4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C CC(=CCC12C(=O)C3=C(C4=C(C=C3O)OC(C=C4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C 2 cf_6826 itcm_i_23942 23943 Sanggenone N 21721855 CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C 2 cf_6827 itcm_i_23943 23944 Sanggenone P 21594934 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O 4 cf_6829 TCMID_I_19256 itcm_i_23944 23945 Kuwanon E 68401-05-8 10342292 CHEMBL1096939 CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C 2 cf_6832 TCMID_I_29122 itcm_i_23945 23946 Kuwanon L 21721848 US2016067296 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O 4 cf_6835 itcm_i_23946 23947 Kuwanon Y 21594952 CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O 4 cf_6836 itcm_i_23947 23948 Kuwanon Z 20056079 US2016067296 C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)/C=C/C8=C(C=C(C=C8)O)O)O C[C@@]12C[C@@H](C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)/C=C/C8=C(C=C(C=C8)O)O)O 4 cf_6837 itcm_i_23948 23949 Succinic Acid 56-14-4 160419 16535398 C(CC(=O)[O-])C(=O)[O-] C(CC(=O)[O-])C(=O)[O-] 0 cf_6839 TCMID_I_32829 itcm_i_23949 23950 Cucurbitacin?B 15944763 CHEMBL507237 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O 0 cf_6849 itcm_i_23950 23951 10-Octadecenoic Acid 7378-88-3 5282762 17805849 CCCCC/C=C/CCCCCCCCCCC(=O)O CCCCC/C=C/CCCCCCCCCCC(=O)O 0 cf_6860 itcm_i_23951 23952 Fencholacetate 99341-77-2 61696 US2017258694 CC(=O)OC1[C@]2(CC[C@H](C2)C1(C)C)C CC(=O)OC1[C@]2(CC[C@H](C2)C1(C)C)C 0 cf_6861 itcm_i_23952 23953 Fenchylacetate 20347-65-3 14019266 CC(=O)O[C@H]1[C@]2(CC[C@H](C2)C1(C)C)C CC(=O)O[C@H]1[C@]2(CC[C@H](C2)C1(C)C)C 0 cf_6863 MOL003614 itcm_i_23953 23954 Cis-Ligustilide 4431-01-0 5877292 CCC/C=C/1\C2=C(C=CCC2)C(=O)O1 CCC/C=C/1\C2=C(C=CCC2)C(=O)O1 0 cf_6864 TCMID_I_28774 | TCMID_I_41046 | TCMID_I_43188 | TCMID_I_43272 MOL002201 itcm_i_23954 23955 Sandaracopimaric Acid 10116 21583929 CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C 0 cf_6866 itcm_i_23955 23956 Nordracorubin 35290-22-3 341882 CHEMBL1996924 COC1=C2CCC(OC2=C3C(=C1)OC4=CC(=O)C=C5C4=C3C=C(O5)C6=CC=CC=C6)C7=CC=CC=C7 COC1=C2CCC(OC2=C3C(=C1)OC4=CC(=O)C=C5C4=C3C=C(O5)C6=CC=CC=C6)C7=CC=CC=C7 6 cf_6867 TCMID_I_15735 itcm_i_23956 23957 Nordracorhodin 35290-21-2 610735 CHEMBL486389 COC1=CC(=O)C=C2C1=CC=C(O2)C3=CC=CC=C3 COC1=CC(=O)C=C2C1=CC=C(O2)C3=CC=CC=C3 1 cf_6868 TCMID_I_15734 itcm_i_23957 23958 (2S)-5-Methoxy-6-Methylflavan-7-Ol 10333337 23050850 CC1=C(C2=C(C=C1O)O[C@@H](CC2)C3=CC=CC=C3)OC CC1=C(C2=C(C=C1O)O[C@@H](CC2)C3=CC=CC=C3)OC 2 cf_6870 TCMID_I_14015 | TCMID_I_23388 itcm_i_23958 23959 Dracooxepine 23257577 CC1=C(C2=C(C=C1O)OC(OC=C2)(C3=CC=CC=C3)OC4=CC5=C(CC[C@H](O5)C6=CC=CC=C6)C(=C4)OC)OC CC1=C(C2=C(C=C1O)OC(OC=C2)(C3=CC=CC=C3)OC4=CC5=C(CC[C@H](O5)C6=CC=CC=C6)C(=C4)OC)OC 4 cf_6871 itcm_i_23959 23960 Dracorubin 6219-63-2 160270 CHEMBL485799 CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7 CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7 6 cf_6872 TCMID_I_6578 itcm_i_23960 23961 Dracorubin 435559 CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CCC(O6)C7=CC=CC=C7 CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CCC(O6)C7=CC=CC=C7 6 cf_6873 itcm_i_23961 23962 Dracorhodin 643-56-1 69509 CHEMBL486600 17479428 CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC 1 cf_6874 TCMID_I_24105 itcm_i_23962 23963 Dracoflavan A 132185-42-3 14885877 CC1=C(C(=C(C=C1O)OC(=O)C2=CC=CC=C2)CC(C3=C4C(=C(C=C3O)OC)CC[C@H](O4)C5=CC=CC=C5)C6=C7C(=C(C=C6O)OC)CC[C@H](O7)C8=CC=CC=C8)OC CC1=C(C(=C(C=C1O)OC(=O)C2=CC=CC=C2)CC(C3=C4C(=C(C=C3O)OC)CC[C@H](O4)C5=CC=CC=C5)C6=C7C(=C(C=C6O)OC)CC[C@H](O7)C8=CC=CC=C8)OC 6 cf_6875 itcm_i_23963 23964 Pimaric Acid 127-27-5 220338 CHEMBL1410398 22066445 C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C 0 cf_6877 TCMID_I_34008 | TCMID_I_23766 itcm_i_23964 23965 2,4-Dihydroxy-6-Methoxychalcone 14440597 US9061984 COC1=CC(=CC(=C1/C=C/C(=O)C2=CC=CC=C2)O)O COC1=CC(=CC(=C1/C=C/C(=O)C2=CC=CC=C2)O)O 2 cf_6878 itcm_i_23965 23966 2,4-Dihydroxy-5-Methyl-6-Methoxychalcone 73330801 CC1=C(C(=C(C=C1O)O)/C=C/C(=O)C2=CC=CC=C2)OC CC1=C(C(=C(C=C1O)O)/C=C/C(=O)C2=CC=CC=C2)OC 2 cf_6879 itcm_i_23966 23967 Taraxasterol,α-Lactucerol 1059-14-9 | 6426-43-3 5270604 15635183 C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C 0 SMIT00196 cf_6880 itcm_i_23967 23968 Hyperoside 87339-67-1 15661823 27829416 CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 3 cf_6882 itcm_i_23968 23969 Rutinum 70020252 US2003199446 CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 3 cf_6883 itcm_i_23969 23970 Myricetrin 57692964 US2012270821 CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O 3 cf_6884 itcm_i_23970 23971 Quercetin-3-Rhamnoside 94163664 CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)OC CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)OC 3 cf_6885 itcm_i_23971 23972 Kaempferol-7-O-α-L-Rhamnoside 60059599 US2016184298 CC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O CC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 cf_6886 itcm_i_23972 23973 Tormentic Acid 9913400 US8853271 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O 0 cf_6888 itcm_i_23973 23974 Potengrtillosidea 12775850 US8946457 C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O 4 cf_6889 itcm_i_23974 23975 Kaji-Ichigosidef1 57553599 US2016058797 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 cf_6892 itcm_i_23975 23976 Euscaphic Acid 11156036 US2016058797 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O 0 cf_6893 itcm_i_23976 23977 Tellimagrandin Ⅱ 81571-72-4 151590 14599517 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 5 cf_6899 TCMID_I_32004 itcm_i_23977 23978 Linoleic Acid 506-21-8 5282457 4670656 CCCCC/C=C/C/C=C/CCCCCCCC(=O)O CCCCC/C=C/C/C=C/CCCCCCCC(=O)O 0 cf_6901 TCMID_I_42624 MOL000749 itcm_i_23978 23979 Trans-Phytol 7541-49-3 5366244 CHEMBL390773 CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C 0 cf_6902 TCMID_I_32310 | TCMID_I_42404 | TCMID_I_28015 itcm_i_23979 23980 Ursolic Acid 6419950 CHEMBL176234 US2004086553 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 cf_6905 itcm_i_23980 23981 3-O-Trans-P-Coumaroyltormentic Acid 121064-78-6 102004565 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 1 cf_6907 itcm_i_23981 23982 3'-O-Methyl-3,4-Methylenedioxo Ellagic Acid 10336592 COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O 4 cf_6914 itcm_i_23982 23983 3'-O-Methyl-3,4-O,O-Metheneellagic Acid-4'-O-β-D-Glucopynoside 73157794 COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O 4 cf_6915 itcm_i_23983 23984 3,3'-Di-O-Methylellagic Acid-4'-O-β-D-Glucopyranoside 75253873 COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)O)O)O)O COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)CO)O)O)O)O 4 cf_6916 itcm_i_23984 23985 Kaempferol 3-O-β-D-Glucopyranoside 23627-87-4 5462193 22868155 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 cf_6918 TCMID_I_36183 itcm_i_23985 23986 Loliolide 21635123 C[C@@]12C[C@H](CC(C1=CC(=O)C2)(C)C)O C[C@@]12C[C@H](CC(C1=CC(=O)C2)(C)C)O 0 cf_6920 itcm_i_23986 23987 Agrimonolide 6-O-β-D-Glucoside 78171650 COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O2 COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O2 2 cf_6923 itcm_i_23987 23988 Oleanicacid 44457814 C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)(C)C)C(=O)O C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)(C)C)C(=O)O 0 cf_6924 itcm_i_23988 23989 β-Sitosterol 3-O-β-D-Glucopyranoside 12895785 US2013160353 CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C 0 cf_6925 itcm_i_23989 23990 (+)-Catechin 12309509 CHEMBL80941 US2006276628 C1C([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1C([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 cf_6953 itcm_i_23990 23991 Digitoxigenin 5315154 C[C@]12CC[C@@H](CC1CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O C[C@]12CC[C@@H](CC1CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O 0 cf_6956 itcm_i_23991 23992 Epoxybergamottin 131752533 C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C 3 cf_6958 itcm_i_23992 23993 Glibenclamide 10238-21-8 3488 CHEMBL472 28391356 COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 2 cf_6959 TCMID_I_29791 itcm_i_23993 23994 Octopamine 104-14-3 4581 CHEMBL53929 22807260 C1=CC(=CC=C1C(CN)O)O C1=CC(=CC=C1C(CN)O)O 1 cf_6962 TCMID_I_23261 itcm_i_23994 23995 Terbutaline 23031-25-6 5403 CHEMBL1760 22651959 CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O 1 cf_6964 TCMID_I_29115 itcm_i_23995 23996 Tetramethylscutellarein 1168-42-9 96118 CHEMBL75349 21666549 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC 3 cf_6965 TCMID_I_21186 itcm_i_23996 23997 Chikusetsusaponin Iva 13909679 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 cf_6966 itcm_i_23997 23998 Ginsenoside Ro 34367-04-9 12302914 26439478 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 cf_6967 itcm_i_23998 23999 Stigmasterol 5364569 11799774 CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 cf_6968 itcm_i_23999 24000 Ginsenoside Rb1 59070837 US7235267 CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 cf_6983 itcm_i_24000 24001 Pasenoside 31512-06-8 13647412 CHEMBL1375795 25869735 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O 3 cf_6985 itcm_i_24001 24002 3,4,5-Trimethoxybenzoic Acid 118-41-2 8357 CHEMBL377172 22216016 COC1=CC(=CC(=C1OC)OC)C(=O)O COC1=CC(=CC(=C1OC)OC)C(=O)O 1 cf_6986 itcm_i_24002 24003 Pseudoginsenoside Rt1 73816106 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C 0 cf_6988 itcm_i_24003 24004 γ-Sitosterol 68555-08-8 86821 CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C 0 cf_6989 itcm_i_24004 24005 Cholesterol 304 CHEMBL3184306 21893507 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C 0 cf_6990 itcm_i_24005 24006 Cholesteryl Acetate 537290 US7015366 CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C 0 cf_6991 itcm_i_24006 24007 4,6-Cholestadien-3-One 566-93-8 273688 US8716479 CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C 0 cf_6992 itcm_i_24007 24008 6-Hydroxystigmast-4-En-3-One 55722-32-2 5364563 7379934 CCC(/C=C/C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C CCC(/C=C/C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C 0 cf_6993 itcm_i_24008 24009 Dammar-20 (22) E, 24-Di-Ene-3β,6α,12β-Triol 10182941 US2005113316 CC(=CC/C=C(\C)/C1CC[C@@]2(C1[C@@H](CC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)C CC(=CC/C=C(\C)/C1CC[C@@]2(C1[C@@H](CC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)C 0 cf_6996 itcm_i_24009 24010 (+)-Medioresinol 4546425 27254924 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC 2 cf_7013 itcm_i_24010 24011 13,14-Epoxide 9,11,12-Hydroxytriptolide 5317128 CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O 0 cf_7015 TCMID_I_25789 itcm_i_24011 24012 16-Hydroxytriptobenzene H 12043524 11561442 CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)CO)OC)C)C(=O)O CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)CO)OC)C)C(=O)O 1 cf_7017 TCMID_I_27122 itcm_i_24012 24013 16-Hydroxytriptolide 139713-80-7 126556 1823717 C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C 0 cf_7018 TCMID_I_10813 itcm_i_24013 24014 3,24-Dioxo-Fridelan-29-Oic Acid 5316926 CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C=O CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C=O 0 cf_7025 TCMID_I_25825 itcm_i_24014 24015 4α-Hydroxy-1β,2β,5α-Triacetoxy-7β,11-Diisobutyryloxy-8α-Furanoyl-Dihydroagarofuran 5322008 C[C@@]1(CC[C@@H]([C@@]2(C13C(C(CC2OC(=O)C4=CN=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CN=CC=C6)O C[C@@]1(CC[C@@H]([C@@]2(C13C(C(CC2OC(=O)C4=CN=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CN=CC=C6)O 3 cf_7031 itcm_i_24015 24016 5α-Hydroxytriptonide 12043523 C[C@@H]1C[C@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3C[C@@H](C5=C(C(=O)[C@H](C[C@H]54)O)C)O)C)C)C)([C@@H](C1=O)O)C C[C@@H]1C[C@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3C[C@@H](C5=C(C(=O)[C@H](C[C@H]54)O)C)O)C)C)C)([C@@H](C1=O)O)C 0 cf_7032 TCMID_I_27112 itcm_i_24016 24017 Abrusgenic Acid 5316110 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@](CC2O)(C)C(=O)O)C C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@](CC2O)(C)C(=O)O)C 0 cf_7033 itcm_i_24017 24018 Abruslactone A 5316321 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@]6(CC2OC6=O)C)C C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@]6(CC2OC6=O)C)C 0 cf_7034 itcm_i_24018 24019 Celabenzine 4485351 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 2 cf_7040 itcm_i_24019 24020 Celacinnine 5315760 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3 2 cf_7041 itcm_i_24020 24021 Celallocinnine 5315762 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)/C=C\C3=CC=CC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)/C=C\C3=CC=CC=C3 2 cf_7042 itcm_i_24021 24022 Celafurine 5315761 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=COC=C3 C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=COC=C3 2 cf_7043 itcm_i_24022 24023 Celastrol 5701992 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)C(=C5)O)[C@]3(CC2)C)C)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)C(=C5)O)[C@]3(CC2)C)C)C)(C)C(=O)O 0 cf_7044 itcm_i_24023 24024 Dehydroabietic Acid 1740-19-8 5316430 23596877 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)C(=O)O)C 1 cf_7045 itcm_i_24024 24025 Euonine 9918820 CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3(C4[C@@H](C5(O3)[C@@]([C@@H](C([C@@H](C5([C@@H](C4OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC1=O)(C)O)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3(C4[C@@H](C5(O3)[C@@]([C@@H](C([C@@H](C5([C@@H](C4OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC1=O)(C)O)OC(=O)C)C 1 cf_7049 itcm_i_24025 24026 Euonymine 559-74-0 244297 22759912 CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C 0 SMIT15417 cf_7050 itcm_i_24026 24027 Hypolide 73414-41-2 330542 CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)OC CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)OC 1 cf_7052 itcm_i_24027 24028 Isoneotriptophenolide 5318610 CC(C)C1=C(C=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O CC(C)C1=C(C=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O 1 cf_7053 TCMID_I_11558 itcm_i_24028 24029 Isowilfortrine 5318686 CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 cf_7055 itcm_i_24029 24030 Regelin D 5320899 C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4C[C@](CC5O)(C)C(=O)OC)C)C)C)(C)C C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4C[C@](CC5O)(C)C(=O)OC)C)C)C)(C)C 0 cf_7060 itcm_i_24030 24031 Regelindiol A 5320901 C[C@H]1C(CC([C@]2(C1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC C[C@H]1C(CC([C@]2(C1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC 0 cf_7061 itcm_i_24031 24032 Salaspermic Acid 4645083 CC1C23CCC4C(C2CCC1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C CC1C23CCC4C(C2CCC1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C 0 cf_7063 itcm_i_24032 24033 Tripdioltonide 149183-67-5 197582 8328278 CC(C)[C@@]12[C@@H](O1)[C@@H](C3=C([C@@H]2O)C(=O)C[C@@H]4[C@@]3(CCC5=C4COC5=O)C)O CC(C)[C@@]12[C@@H](O1)[C@@H](C3=C([C@@H]2O)C(=O)C[C@@H]4[C@@]3(CCC5=C4COC5=O)C)O 0 cf_7066 TCMID_I_27101 itcm_i_24033 24034 Tripdiotolnide 5322118 CC(C)C12C(O1)C(C3=C(C2O)C(=O)CC4C3(CCC5=C4COC5=O)C)O CC(C)C12C(O1)C(C3=C(C2O)C(=O)CC4C3(CCC5=C4COC5=O)C)O 0 cf_7067 itcm_i_24034 24035 Triptinin A 5322121 CC1=C(CC[C@]2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O CC1=C(CC[C@]2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O 1 cf_7070 itcm_i_24035 24036 Triptinin B 5322122 CC1=C(CC[C@]2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O CC1=C(CC[C@]2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O 1 cf_7071 itcm_i_24036 24037 Triptodihydroxy Acid Methyl Ester 5322123 CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(CO)C(=O)OC)C)C)C)C CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(CO)C(=O)OC)C)C)C)C 0 cf_7073 TCMID_I_21981 itcm_i_24037 24038 Triptolide 38748-32-2 107985 CHEMBL463763 28962522 CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C 0 cf_7086 TCMID_I_21995 itcm_i_24038 24039 Triptonide 73465-88-0 434304 CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C 0 cf_7088 itcm_i_24039 24040 Triptonolide 5322140 CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2=O)COC4=O)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2=O)COC4=O)C)O 1 cf_7089 itcm_i_24040 24041 Triptonoterpene 5322141 CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O 1 cf_7090 itcm_i_24041 24042 Triptonoterpenol 5322143 CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O 1 cf_7091 itcm_i_24042 24043 Triptophenolide 4307850 CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O 1 cf_7092 itcm_i_24043 24044 Triptotin J 101172348 11561442 C[C@]12CCCC([C@@H]1CCC3=CC(=NC=C[C@@]23O)C(C)(C)O)(C)C C[C@]12CCCC([C@@H]1CCC3=CC(=NC=C[C@@]23O)C(C)(C)O)(C)C 0 cf_7093 TCMID_I_27097 itcm_i_24044 24045 Triptotriterpenic Acid B 5322145 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@](C[C@H]2O)(C)C(=O)O)C C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@](C[C@H]2O)(C)C(=O)O)C 0 cf_7096 itcm_i_24045 24046 Triptotriterpenic Acid C 5322146 C[C@H]1[C@@H](CC([C@]2([C@@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O C[C@H]1[C@@H](CC([C@]2([C@@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O 0 cf_7097 itcm_i_24046 24047 Triptotriterpenoidel Lactone A 5322147 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3([C@@H]5CC(=O)[C@@]6(C5)[C@H]4CC(CC6)(C)C)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3([C@@H]5CC(=O)[C@@]6(C5)[C@H]4CC(CC6)(C)C)C)C)(C)C)O 0 cf_7098 TCMID_I_22010 itcm_i_24047 24048 Wilfordconine 5315303 CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)C 2 cf_7100 TCMID_I_22659 itcm_i_24048 24049 Wilforlide B 5315311 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1C[C@]6(CC2OC6=O)C)C C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1C[C@]6(CC2OC6=O)C)C 0 cf_7106 itcm_i_24049 24050 24-Hydroxy-11-Deoxyglycyrrhetic Acid 5318188 C[C@]12CC[C@](C[C@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)O)O)C)(C)C(=O)O 0 cf_7113 TCMID_I_9984 | TCMID_I_31178 itcm_i_24050 24051 Rutaecarpine 118603930 US2015374021 C1CN2C(=NC3=CC=CC=C3C2=O)C4C1C5=CC=CC=C5N4 C1CN2C(=NC3=CC=CC=C3C2=O)C4C1C5=CC=CC=C5N4 3 cf_7114 itcm_i_24051 24052 Dentatin 5316540 CC1(C=CC2=C(O1)C3=C(C(=C2OC)C(C)(C)C=C)OC(=O)C=C3)C CC1(C=CC2=C(O1)C3=C(C(=C2OC)C(C)(C)C=C)OC(=O)C=C3)C 2 cf_7115 itcm_i_24052 24053 2,3,5-Trihydroxy-4,9-Dimethoxyphenthrene 24762428 CHEMBL254807 22144089 COC1=CC2=CC(=C(C(=C2C3=C1C=CC=C3O)OC)O)O COC1=CC2=CC(=C(C(=C2C3=C1C=CC=C3O)OC)O)O 3 cf_7116 TCMID_I_27265 itcm_i_24053 24054 2,8-Dihydroxy-3,4,7-Trimethoxy-9,10-Dihydrophenthrene 24762425 CHEMBL254599 18052323 COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3CC2)O)OC)OC)O COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3CC2)O)OC)OC)O 2 cf_7117 TCMID_I_27264 itcm_i_24054 24055 2,8-Dihydroxy-3,4,7-Trimethoxyphenthrene 24762423 CHEMBL254598 18052323 COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3C=C2)O)OC)OC)O COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3C=C2)O)OC)OC)O 3 cf_7118 TCMID_I_27263 itcm_i_24055 24056 2-Hydroxy-4,7-Dimethoxy-9,10-Dihydrophenthrene 1000408-77-4 24762426 CHEMBL254600 18052323 COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)O COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)O 2 cf_7119 TCMID_I_27262 itcm_i_24056 24057 3,4,8-Trimethoxyphenthrene-2,5-Diol 46871897 CHEMBL1085553 COC1=C2C=CC3=CC(=C(C(=C3C2=C(C=C1)O)OC)OC)O COC1=C2C=CC3=CC(=C(C(=C3C2=C(C=C1)O)OC)OC)O 3 cf_7120 TCMID_I_27261 itcm_i_24057 24058 3-Hydroxy-2,4,7-Trimethoxy-9,10-Dihydrophenthrene 24762424 CHEMBL400004 18052323 COC1=CC2=C(C=C1)C3=C(C(=C(C=C3CC2)OC)O)OC COC1=CC2=C(C=C1)C3=C(C(=C(C=C3CC2)OC)O)OC 2 cf_7121 TCMID_I_27260 itcm_i_24058 24059 3-O-Methylgigantol 135545-84-5 10108163 CHEMBL525620 18827395 COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)OC COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)OC 2 cf_7122 TCMID_I_27259 itcm_i_24059 24060 6-Hydroxydendroxine 5318187 CC(C)C1C2C(=O)OC1C34C5(C2(CCC5CN3CCO4)O)C CC(C)C1C2C(=O)OC1C34C5(C2(CCC5CN3CCO4)O)C 0 cf_7124 TCMID_I_9983 itcm_i_24060 24061 Dendroxine 5316539 CC(C)C1C2C3CCC4[C@@]3([C@@]5(C1OC2=O)N(C4)CCO5)C CC(C)C1C2C3CCC4[C@@]3([C@@]5(C1OC2=O)N(C4)CCO5)C 0 cf_7125 itcm_i_24061 24062 Ephemeranthol A 15060023 COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)O)OC COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)O)OC 3 cf_7126 itcm_i_24062 24063 Epheneranthol C 23900101 CHEMBL254188 22144089 COC1=C2C(=CC(=C1O)O)C=CC3=C2C(=CC=C3)O COC1=C2C(=CC(=C1O)O)C=CC3=C2C(=CC=C3)O 3 cf_7127 itcm_i_24063 24064 Erianthridin 86630-46-8 158975 CHEMBL253983 16783700 COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O 3 cf_7128 itcm_i_24064 24065 Hircinol 41060-05-3 442705 CHEMBL475652 COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O 2 cf_7129 TCMID_I_9548 | TCMID_I_41959 itcm_i_24065 24066 Lusianthridin 21678577 17454314 C1CC2=C(C3=C1C=C(C=C3)O)C(=CC(=C2)O)O C1CC2=C(C3=C1C=C(C=C3)O)C(=CC(=C2)O)O 2 cf_7130 itcm_i_24066 24067 Methyl 3-Carboxy-2Carboxymethyl-2-Hydroxypropanoate 26163-65-5 12566215 CHEMBL235362 17512744 COC(=O)C(CC(=O)O)(CC(=O)O)O COC(=O)C(CC(=O)O)(CC(=O)O)O 0 cf_7131 TCMID_I_41862 MOL008948 itcm_i_24067 24068 Moscatilin 108853-14-1 176096 CHEMBL374047 1659772 COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC 2 cf_7132 TCMID_I_14988 itcm_i_24068 24069 6'-O-Methylhonokiol 68592-15-4 155160 CHEMBL89700 24227209 COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C 2 cf_7137 TCMID_I_14483 | TCMID_I_26972 | TCMID_I_36325 itcm_i_24069 24070 Piperitylmagnolol 9978482 CC1=CC([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C CC1=CC([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C 2 cf_7139 itcm_i_24070 24071 Magnolign B 5319202 19086868 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C(C(CO)O)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C(C(CO)O)O)O 2 cf_7143 TCMID_I_13372 itcm_i_24071 24072 Magnolign C 93697-42-8 5319203 CHEMBL399697 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC(CO)O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC(CO)O)O)O 2 cf_7144 TCMID_I_13373 itcm_i_24072 24073 Magnolign D 5319204 COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O 2 cf_7145 TCMID_I_13374 itcm_i_24073 24074 Magnolign E 15714551 C=CCC1=CC(=C(C=C1)O)C2=CC3=C(C=C2)O[C@H]([C@@H]3O)CO C=CCC1=CC(=C(C=C1)O)C2=CC3=C(C=C2)O[C@H]([C@@H]3O)CO 2 cf_7147 TCMID_I_13375 itcm_i_24074 24075 Magnolign F 5319207 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC(C(C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC(C(C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O 4 cf_7148 TCMID_I_13376 itcm_i_24075 24076 Magnolign G 15714552 C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)C(C(CC3=C(C(=C(C=C3CC=C)O)O)OC4=CC=C(C=C4)CC=C)O)O C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)C(C(CC3=C(C(=C(C=C3CC=C)O)O)OC4=CC=C(C=C4)CC=C)O)O 4 cf_7149 TCMID_I_13377 itcm_i_24076 24077 Magnolign I 15714553 CHEMBL2374777 28871687 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@@H]3[C@H](C4=CC(=CC(=C4O3)C5=C(C=CC(=C5)CC=C)O)O)CO)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@@H]3[C@H](C4=CC(=CC(=C4O3)C5=C(C=CC(=C5)CC=C)O)O)CO)O 4 cf_7151 itcm_i_24077 24078 Randaiol 87562-14-9 13337243 CHEMBL555924 19086868 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)O)O 2 cf_7152 TCMID_I_18518 itcm_i_24078 24079 Magtriol B 5319191 CHEMBL551562 19086868 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)O)O)O 2 cf_7153 TCMID_I_13388 | TCMID_I_13389 | TCMID_I_26966 itcm_i_24079 24080 Magldehyde D 93753-33-4 5319189 CHEMBL550166 19086868 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=O)O 2 cf_7154 TCMID_I_13359 | TCMID_I_26967 itcm_i_24080 24081 Magldehyde E 5319190 CHEMBL251060 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C=O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C=O)O)O 2 cf_7155 TCMID_I_13360 itcm_i_24081 24082 4'-Methoxymagldehyde E 23657447 CHEMBL253759 17918910 COC1=C(C=C(C=C1)C2=C(C=CC(=C2)C=O)O)CC=C COC1=C(C=C(C=C1)C2=C(C=CC(=C2)C=O)O)CC=C 2 cf_7156 TCMID_I_26004 itcm_i_24082 24083 Obovatol 45270574 CHEMBL551850 US8183405 C=CCC1=CC(=CC=C1)OC2=CC(=CC(=C2O)O)CC=C C=CCC1=CC(=CC=C1)OC2=CC(=CC(=C2O)O)CC=C 2 cf_7158 itcm_i_24083 24084 Magldehyde C 5319188 C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)/C=C/C=O)O)O C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)/C=C/C=O)O)O 2 cf_7159 TCMID_I_13358 itcm_i_24084 24085 4'-Methoxymagndialdehyde 23634517 CHEMBL399469 17918910 COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)/C=C/C=O COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)/C=C/C=O 2 cf_7160 TCMID_I_26003 itcm_i_24085 24086 Randail 5320888 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C=O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C=O)O 2 cf_7161 TCMID_I_18517 | TCMID_I_13357 itcm_i_24086 24087 Magldehyde B 5319187 CHEMBL250885 25798866 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)/C=C/C=O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)/C=C/C=O)O)O 2 cf_7162 itcm_i_24087 24088 4'-Methoxymagldehyde B 23657448 CHEMBL401106 17918910 COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)CC=C COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)CC=C 2 cf_7163 TCMID_I_26005 itcm_i_24088 24089 Houpulin E 124134585 CHEMBL3765299 C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C=O)CC=C C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C=O)CC=C 2 cf_7168 itcm_i_24089 24090 Houpulin K 127041816 CHEMBL3765630 C=CCC1=CC(=C(C=C1)O)C2=CC(=CC3=C2O[C@H](CC3)OC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)CC=C C=CCC1=CC(=C(C=C1)O)C2=CC(=CC3=C2O[C@H](CC3)OC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)CC=C 4 cf_7174 itcm_i_24090 24091 Houpulin M 127041818 CHEMBL3765482 COC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC=C)O)O COC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC=C)O)O 2 cf_7176 itcm_i_24091 24092 (E)-5-Allyl-3'-(Prop-L-Enyl)Biphenyl-2,4'-Diol 44241601 CHEMBL569136 C/C=C/C1=C(C=CC(=C1)C2=C(C=CC(=C2)CC=C)O)O C/C=C/C1=C(C=CC(=C1)C2=C(C=CC(=C2)CC=C)O)O 2 cf_7178 itcm_i_24092 24093 4-Allyl-2-(2'-Methylbenzofuran-5'-Yl)Phenol 71546085 CC1=CC2=C(O1)C=CC(=C2)C3=C(C=CC(=C3)CC=C)O CC1=CC2=C(O1)C=CC(=C2)C3=C(C=CC(=C3)CC=C)O 3 cf_7179 itcm_i_24093 24094 5,5'-Diallyl-2'-(Allyloxy)Biphenyl-2-Ol 71546083 US2017173162 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC=C C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC=C 2 cf_7180 itcm_i_24094 24095 5,5'-Diallyl-2'-(3-Methylbut-2-Enyloxy)Biphenyl-2-Ol 71546084 US2017173162 CC(=CCOC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)O)C CC(=CCOC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)O)C 2 cf_7181 itcm_i_24095 24096 5-Allyl-5'-(1-Hydroxyallyloxy)Biphenyl-2,2'-Diol 71546082 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)OC(C=C)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)OC(C=C)O)O 2 cf_7182 itcm_i_24096 24097 3,4,5-Trimethoxyphenyl β-D-Glucopyranoside 41514-64-1 636454 CHEMBL469618 COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 cf_7188 itcm_i_24097 24098 (S)-Magnoflorine 3999 18690217 C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2 cf_7189 itcm_i_24098 24099 (R)-Asimilobine 12308663 23823874 COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O 2 cf_7190 itcm_i_24099 24100 (R)-Magnocurarine 5319197 CHEMBL1963333 C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C 2 cf_7191 itcm_i_24100 24101 (S)-Tembetarine 4622630 C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C 2 cf_7192 itcm_i_24101 24102 (R)-Oblongine 60008-01-7 173713 27976592 C[N+]1(CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C C[N+]1(CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C 2 cf_7193 TCMID_I_37125 MOL006365 itcm_i_24102 24103 4-Allylbenzene-1,2-Diol 1126-61-0 70775 CHEMBL111134 C=CCC1=CC(=C(C=C1)O)O C=CCC1=CC(=C(C=C1)O)O 1 cf_7195 itcm_i_24103 24104 Daurinoline 2831-75-6 12309092 12569837 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)O CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)O 4 cf_7198 TCMID_I_4687 itcm_i_24104 24105 6'-Dauricinoline 30984-80-6 71463990 12569837 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC 4 cf_7199 TCMID_I_4685 itcm_i_24105 24106 Dauricoline 5316320 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O 4 cf_7200 itcm_i_24106 24107 Tetrandrine 5321894 26226751 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6C)OC)O3)C=C5)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6C)OC)O3)C=C5)OC)OC 4 cf_7201 itcm_i_24107 24108 Acutuminine 5316424 7873082 CN1CCC23C1(C[C@@H](C24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC CN1CCC23C1(C[C@@H](C24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC 0 cf_7202 itcm_i_24108 24109 Cheilanthifoline 590762 15458726 COC1=C(C=C2CCN3CC4=C(CC3C2=C1)C=CC5=C4OCO5)O COC1=C(C=C2CCN3CC4=C(CC3C2=C1)C=CC5=C4OCO5)O 2 cf_7204 itcm_i_24109 24110 6-O-Demethylmenisporphine 86022376 COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)O)OC COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)O)OC 3 cf_7206 TCMID_I_38244 itcm_i_24110 24111 Lamirin 9008-22-4 439306 19683058 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 cf_7207 TCMID_I_23109 itcm_i_24111 24112 Fucoidan 129532628 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OS(=O)(=O)O)O)OC C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OS(=O)(=O)O)O)OC 0 cf_7208 itcm_i_24112 24113 Saringosterol 6901-60-6 14161394 CHEMBL252366 21895454 C[C@H](CCC(C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCC(C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT00787 cf_7210 TCMID_I_19352 itcm_i_24113 24114 24-Hydroperoxy-24-Vinyl-Cholesterol 20847459 CHEMBL252561 C[C@H](CCC(C=C)(C(C)C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCC(C=C)(C(C)C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_7211 itcm_i_24114 24115 29-Hydroperoxy-Stigmasta-5,24(28)-Dien-3β-Ol 102094446 C[C@H](CC/C(=C\COO)/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CC/C(=C\COO)/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_7212 itcm_i_24115 24116 24-Keto-Cholesterol 17752-16-8 11036808 CHEMBL275911 12067165 C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 cf_7213 itcm_i_24116 24117 Fucoxanthin 3351-86-8 5281239 CHEMBL1575074 23760030 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O 0 cf_7214 TCMID_I_38506 | TCMID_I_38508 | TCMID_I_38526 | TCMID_I_38531 | TCMID_I_7978 itcm_i_24117 24118 EicosadienoicAcid 11483665 21688154 CCCCCCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCCCCCC/C=C/C=C/C(=O)O 0 cf_7216 itcm_i_24118 24119 β1-Solasonine 102492766 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)NC1 0 cf_7217 TCMID_I_37262 itcm_i_24119 24120 β2-Solasonine 101988607 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)NC1 0 cf_7218 itcm_i_24120 24121 β1-Solamargine 72722317 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)NC1 0 cf_7219 itcm_i_24121 24122 β2-Solamargine 32449-98-2 21573759 CHEMBL446743 26762061 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1 0 cf_7220 itcm_i_24122 24123 γ-Solamargine 14197-65-0 21604135 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)NC1 0 cf_7221 itcm_i_24123 24124 Uttroside B 88048-09-3 44566638 CHEMBL499185 23788733 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 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CC(=CCC/C(=C/CC[C@](C)(C=C)O)/C)C 0 SMIT01742 cf_7244 MOL000119 itcm_i_24138 24139 Valencene 470-82-6 9855795 CHEMBL3186909 22953860 C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C 0 cf_7245 TCMID_I_22295 MOL001606 itcm_i_24139 24140 (3S,4R)-2,5-dimethylhexane-3,4-diol 22607-11-0 13072631 CC(C)[C@@H]([C@@H](C(C)C)O)O CC(C)[C@@H]([C@@H](C(C)C)O)O 0 cf_7264 MOL005906 itcm_i_24140 24141 5-Hydroxy-7,4'-dimethoxyflavanon 5128-44-9 14057197 COC1=CC=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O 2 cf_7267 TCMID_I_10019 MOL005911 itcm_i_24141 24142 (-)-Alloaromadendrene 489-39-4 44584667 CHEMBL509805 28284424 C[C@H]1CC[C@@H]2[C@H]1[C@H]3[C@H](C3(C)C)CCC2=C C[C@H]1CC[C@@H]2[C@H]1[C@H]3[C@H](C3(C)C)CCC2=C 0 cf_7271 MOL000066 itcm_i_24142 24143 poncirin 14941-08-3 45359875 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O 2 cf_7273 MOL013276 itcm_i_24143 24144 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)chroman-4-one 13241-33-3 24721685 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=CC(=C5)OC)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=CC(=C5)OC)O)O)CO)O)O)O)O)O 2 cf_7275 MOL001797 itcm_i_24144 24145 neohesperidin_qt 13241-33-3 42607889 COC1=CC(=CC(=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O 2 cf_7276 MOL001798 itcm_i_24145 24146 stachydrine 471-87-4 | 471-87-4 448301 21838291 C[N+]1(CCC[C@H]1C(=O)O)C C[N+]1(CCC[C@H]1C(=O)O)C 0 SMIT00046 cf_7277 MOL000447 itcm_i_24146 24147 didymin 14259-47-3 1149877 COC1=CC=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O 2 cf_7278 MOL005849 itcm_i_24147 24148 estrone 53-16-7 6918970 C[C@@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O C[C@@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O 1 cf_7282 MOL010921 itcm_i_24148 24149 Acetyl-DL-carnitine 1 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 0 TCMID_I_41851 itcm_i_24149 24150 (2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium 2 CC(=O)OC(CC(=O)O)C[N+](C)(C)C CC(=O)OC(CC(=O)O)C[N+](C)(C)C 0 TCMID_I_42293 | TCMID_I_42556 itcm_i_24150 24151 4,4'-dimethoxyvulpinicacid 4 CC(CN)O CC(CN)O 0 TCMID_I_6297 | TCMID_I_41549 | TCMID_I_42557 itcm_i_24151 24152 5-hydroxycampsiside 5 C(C(=O)COP(=O)(O)O)N C(C(=O)COP(=O)(O)O)N 0 TCMID_I_32282 itcm_i_24152 24153 10,12-dihy-droxypicrotoxane 10 C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O 2 TCMID_I_42559 itcm_i_24153 24154 11,13一Dehydrodesaeetylmatriearin 11 C(CCl)Cl C(CCl)Cl 0 TCMID_I_42355 | TCMID_I_42850 itcm_i_24154 24155 taibaienosideTA- 16 16 C1CCC(=O)NCCCCCC(=O)NCC1 C1CCC(=O)NCCCCCC(=O)NCC1 0 TCMID_I_38866 itcm_i_24155 24156 23- hydroxyursolicacid 23 C(=CC(=C(C(=O)O)N)C(=O)O)C=O C(=CC(=C(C(=O)O)N)C(=O)O)C=O 0 TCMID_I_32283 itcm_i_24156 24157 3-oxoalanine 29 C(=O)C(C(=O)O)N C(=O)C(C(=O)O)N 0 TCMID_I_24720 itcm_i_24157 24158 Peaks 50 50 C(C(C(C(C(=O)C(=O)O)O)O)O)O C(C(C(C(C(=O)C(=O)O)O)O)O)O 0 TCMID_I_38911 itcm_i_24158 24159 Peaks 62 62 C1=C(C(C=C(C1O)Cl)Cl)Cl C1=C(C(C=C(C1O)Cl)Cl)Cl 0 TCMID_I_38912 itcm_i_24159 24160 p-hydroxybenzyl alcohol 623-05-2 125 C1=CC(=CC=C1CO)O C1=CC(=CC=C1CO)O 1 SMIT01150 TCMID_I_9832 | TCMID_I_27963 | TCMID_I_23084 itcm_i_24160 24161 N- acetyl glutamate 185 CC(=O)NC(CCC(=O)O)C(=O)O CC(=O)NC(CCC(=O)O)C(=O)O 0 TCMID_I_36550 itcm_i_24161 24162 allantoicacid 203 C(C(=O)O)(NC(=O)N)NC(=O)N C(C(=O)O)(NC(=O)N)NC(=O)N 0 TCMID_I_916 | TCMID_I_25747 itcm_i_24162 24163 Methyl lignite 297 C C 0 TCMID_I_38228 itcm_i_24163 24164 chloroacetic acid 300 C(C(=O)O)Cl C(C(=O)O)Cl 0 TCMID_I_32950 itcm_i_24164 24165 2,3-diaminobutyricacid 364 C(C(C(=O)O)N)N C(C(C(=O)O)N)N 0 TCMID_I_5349 | TCMID_I_30893 itcm_i_24165 24166 △4-cholestenone 440 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C 0 TCMID_I_24564 itcm_i_24166 24167 alpha-aminoadipic acid 469 C(CC(C(=O)O)N)CC(=O)O C(CC(C(=O)O)N)CC(=O)O 0 TCMID_I_25611 itcm_i_24167 24168 l-α, γ-diaminobutyricacid 470 C(CN)C(C(=O)O)N C(CN)C(C(=O)O)N 0 TCMID_I_5350 itcm_i_24168 24169 α-keto-δ-guanidino-valericacid 558 C(CC(=O)C(=O)O)CN=C(N)N C(CC(=O)C(=O)O)CN=C(N)N 0 TCMID_I_12196 | TCMID_I_31400 itcm_i_24169 24170 1,5-dihydro-1-methyl-2-amino-imidazol-4-one 588 CN1CC(=O)N=C1N CN1CC(=O)N=C1N 0 TCMID_I_5673 | TCMID_I_4223 MOL006291 itcm_i_24170 24171 dimethyl sulfoxide 679 CS(=O)C CS(=O)C 0 TCMID_I_33507 itcm_i_24171 24172 Dandelion game ethyl alcohol 702 CCO CCO 0 TCMID_I_38916 | TCMID_I_23458 | TCMID_I_24429 MOL000776 itcm_i_24172 24173 α-lindane 727 C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl 0 TCMID_I_35858 itcm_i_24173 24174 glutaric acid 743 C(CC(=O)O)CC(=O)O C(CC(=O)O)CC(=O)O 0 TCMID_I_25655 itcm_i_24174 24175 glycolicacid 757 C(C(=O)O)O C(C(=O)O)O 0 TCMID_I_8826 | TCMID_I_25649 itcm_i_24175 24176 Demethylation Lindera base 778 C(CS)C(C(=O)O)N C(CS)C(C(=O)O)N 0 TCMID_I_37094 itcm_i_24176 24177 indole-3-acetaldehyde 800 C1=CC=C2C(=C1)C(=CN2)CC=O C1=CC=C2C(=C1)C(=CN2)CC=O 2 TCMID_I_11024 | TCMID_I_31309 itcm_i_24177 24178 iodin 807 II II 0 TCMID_I_24806 | TCMID_I_33641 itcm_i_24178 24179 polysaccharide 871 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O 0 TCMID_I_23629 | TCMID_I_27729 itcm_i_24179 24180 nickel 935 [Ni] [Ni] 0 TCMID_I_33755 itcm_i_24180 24181 oroticacid 967 C1=C(NC(=O)NC1=O)C(=O)O C1=C(NC(=O)NC1=O)C(=O)O 1 TCMID_I_16203 | TCMID_I_25400 itcm_i_24181 24182 oxalaceticacid 970 C(C(=O)C(=O)O)C(=O)O C(C(=O)C(=O)O)C(=O)O 0 TCMID_I_16273 | TCMID_I_25398 itcm_i_24182 24183 p-aminobenzoicacid 978 C1=CC(=CC=C1C(=O)O)N C1=CC(=CC=C1C(=O)O)N 1 TCMID_I_1042 itcm_i_24183 24184 p-hydroxyphenylpyruvicacid 979 C1=CC(=CC=C1CC(=O)C(=O)O)O C1=CC(=CC=C1CC(=O)C(=O)O)O 1 TCMID_I_10641 | TCMID_I_17120 | TCMID_I_31262 itcm_i_24184 24185 p- nitrophenol 980 C1=CC(=CC=C1[N+](=O)[O-])O C1=CC(=CC=C1[N+](=O)[O-])O 1 TCMID_I_33778 MOL011047 itcm_i_24185 24186 phosphoenolpyruvate 1005 C=C(C(=O)O)OP(=O)(O)O C=C(C(=O)O)OP(=O)(O)O 0 TCMID_I_32276 itcm_i_24186 24187 Centella sugar 1030 CC(CO)O CC(CO)O 0 TCMID_I_36641 | TCMID_I_42077 itcm_i_24187 24188 creatine phosphoric acid 1061 [O-]P(=O)([O-])[O-] [O-]P(=O)([O-])[O-] 0 TCMID_I_30827 itcm_i_24188 24189 deoxy-l1 1072 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O 1 TCMID_I_27914 itcm_i_24189 24190 N- methyl glycine 1088 CNCC(=O)O CNCC(=O)O 0 TCMID_I_35135 | TCMID_I_19345 itcm_i_24190 24191 toluene 108-88-3 | 100-88-3 1140 CC1=CC=CC=C1 CC1=CC=CC=C1 1 SMIT00137 | SMIT02174 TCMID_I_23154 | TCMID_I_24537 | TCMID_I_14148 itcm_i_24191 24192 tyrosin 1153 C1=CC(=CC=C1CC(C(=O)O)N)O C1=CC(=CC=C1CC(C(=O)O)N)O 1 TCMID_I_24919 itcm_i_24192 24193 (+ )- catechins 1203 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_34492 itcm_i_24193 24194 ibotrnic acid 1233 C1=C(ONC1=O)C(C(=O)O)N C1=C(ONC1=O)C(C(=O)O)N 1 TCMID_I_31295 | TCMID_I_23065 itcm_i_24194 24195 13-hydroxy-(9e,11e)-octadecadienoic,acid 1424 CCCCCC(C=CC=CCCCCCCCC(=O)O)O CCCCCC(C=CC=CCCCCCCCC(=O)O)O 0 TCMID_I_29366 itcm_i_24195 24196 seo-wenyujicid B 1567 C(CS)O C(CS)O 0 TCMID_I_37878 itcm_i_24196 24197 Homovanillic acid 1738 COC1=C(C=CC(=C1)CC(=O)O)O COC1=C(C=CC(=C1)CC(=O)O)O 1 TCMID_I_37416 itcm_i_24197 24198 6,8-diprenylkaempferol 1849 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C 3 TCMID_I_27074 itcm_i_24198 24199 hippuricacid 2148 C1=CC(=CC=C1C(=O)NCC(=O)O)N C1=CC(=CC=C1C(=O)NCC(=O)O)N 1 TCMID_I_9547 itcm_i_24199 24200 (+-)-abasine 2181 C1CCNC(C1)C2=CN=CC=C2 C1CCNC(C1)C2=CN=CC=C2 1 TCMID_I_30591 | TCMID_I_1124 itcm_i_24200 24201 anthricin isomer 2203 COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O 2 TCMID_I_1373 | TCMID_I_11225 itcm_i_24201 24202 atrazine 2256 CCNC1=NC(=NC(=N1)Cl)NC(C)C CCNC1=NC(=NC(=N1)Cl)NC(C)C 1 TCMID_I_26506 itcm_i_24202 24203 eukeratin 2310 CCC1(CC(=O)NC(=O)C1)C CCC1(CC(=O)NC(=O)C1)C 0 TCMID_I_24006 itcm_i_24203 24204 bergeninum 2356 COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O 1 TCMID_I_24304 itcm_i_24204 24205 betulic acid 2371 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O 0 TCMID_I_32881 itcm_i_24205 24206 bisindolylpyrrole cpb-53-594-6 2399 C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 4 TCMID_I_2476 itcm_i_24206 24207 coixan A 2764 C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O 2 TCMID_I_39764 | TCMID_I_39766 itcm_i_24207 24208 colchine 2833 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC 2 SMIT01975 TCMID_I_24003 itcm_i_24208 24209 corymbulosin b 2865 CCCCCCCCCC(=O)OC1CC(C(C2C13C(OC(C3=CC(C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C CCCCCCCCCC(=O)OC1CC(C(C2C13C(OC(C3=CC(C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C 0 TCMID_I_4112 itcm_i_24209 24210 ac5 2901 C1CCC(C1)(C(=O)O)N C1CCC(C1)(C(=O)O)N 0 TCMID_I_29655 itcm_i_24210 24211 damcanthal 2948 COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_4621 itcm_i_24211 24212 arundine 3071 C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 4 TCMID_I_37306 itcm_i_24212 24213 Diisopropyl methylphosphote 3073 CC(C)OP(=O)(C)OC(C)C CC(C)OP(=O)(C)OC(C)C 0 TCMID_I_32962 itcm_i_24213 24214 julibroside j27 3217 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O 0 TCMID_I_11938 itcm_i_24214 24215 Tobacco ene 3224 C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl 0 TCMID_I_36340 itcm_i_24215 24216 Ethosuximide 3291 CCC1(CC(=O)NC1=O)C CCC1(CC(=O)NC1=O)C 0 TCMID_I_32980 itcm_i_24216 24217 4-methylpyrazole 3406 CC1=CNN=C1 CC1=CNN=C1 1 TCMID_I_35252 itcm_i_24217 24218 (-)-gossypol 3503 CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O 4 TCMID_I_23094 | TCMID_I_8966 itcm_i_24218 24219 β-thujaplicin 3611 CC(C)C1=CC(=O)C(=CC=C1)O CC(C)C1=CC(=O)C(=CC=C1)O 1 TCMID_I_21331 | TCMID_I_32065 itcm_i_24219 24220 rdal 3675 C1=CC=C(C=C1)CCNN C1=CC=C(C=C1)CCNN 1 TCMID_I_26528 itcm_i_24220 24221 plumb 3676 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C CCN(CC)CC(=O)NC1=C(C=CC=C1C)C 1 TCMID_I_34991 itcm_i_24221 24222 N-methyl-2-β-Hydroxypropyl piperidine 3689 CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3 CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3 2 TCMID_I_34606 itcm_i_24222 24223 7-methoxy-4’-hydroxyisoflavone 3764 COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O 3 TCMID_I_34002 MOL004957 itcm_i_24223 24224 juglone 481-39-0 3806 C1=CC2=C(C(=O)C=CC2=O)C(=C1)O C1=CC2=C(C(=O)C=CC2=O)C(=C1)O 1 SMIT00289 TCMID_I_11900 itcm_i_24224 24225 staurosporinone 3815 C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5 C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5 5 TCMID_I_20262 itcm_i_24225 24226 kojicacid 3840 C1=C(OC=C(C1=O)O)CO C1=C(OC=C(C1=O)O)CO 1 TCMID_I_12248 | TCMID_I_31407 MOL005131 itcm_i_24226 24227 2-methyl-1,4-phthoquinone 4055 CC1=CC(=O)C2=CC=CC=C2C1=O CC1=CC(=O)C2=CC=CC=C2C1=O 1 TCMID_I_14604 | TCMID_I_23270 itcm_i_24227 24228 methylpseudoephedrine 4374 CC(C(C1=CC=CC=C1)O)N(C)C CC(C(C1=CC=CC=C1)O)N(C)C 1 SMIT18714 TCMID_I_24866 | TCMID_I_14388 | TCMID_I_29169 itcm_i_24228 24229 urical 4421 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O 2 TCMID_I_35928 itcm_i_24229 24230 nordihydroguaiareticacid 4534 CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O 2 TCMID_I_15732 itcm_i_24230 24231 slogal 4641 CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3 CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3 2 TCMID_I_23860 itcm_i_24231 24232 O-2-hydroxybenzoic acid 4649 C1=CC(=C(C=C1N)O)C(=O)O C1=CC(=C(C=C1N)O)C(=O)O 1 TCMID_I_33113 itcm_i_24232 24233 P-dichlorobenzene 4685 C1=CC(=CC=C1Cl)Cl C1=CC(=CC=C1Cl)Cl 1 TCMID_I_36529 itcm_i_24233 24234 phenmetrazine 4762 CC1C(OCCN1)C2=CC=CC=C2 CC1C(OCCN1)C2=CC=CC=C2 1 TCMID_I_40340 itcm_i_24234 24235 pomiferin 4871 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C 3 TCMID_I_17681 itcm_i_24235 24236 Potassium chloride 4873 [Cl-].[K+] [Cl-].[K+] 0 TCMID_I_33128 | TCMID_I_35097 itcm_i_24236 24237 propyl gallate 4947 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O CCCOC(=O)C1=CC(=C(C(=C1)O)O)O 1 TCMID_I_34472 | TCMID_I_43079 itcm_i_24237 24238 n,n-dimethyltryptaminen-oxide 4980 CN(C)CCC1=CNC2=C1C(=CC=C2)O CN(C)CCC1=CNC2=C1C(=CC=C2)O 2 TCMID_I_6419 itcm_i_24238 24239 1-ephedrine 5032 CC(C(C1=CC=CC=C1)O)NC CC(C(C1=CC=CC=C1)O)NC 1 TCMID_I_24579 itcm_i_24239 24240 Sal A 5161 C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O 2 TCMID_I_35004 itcm_i_24240 24241 Secobarbital 5193 CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C 0 TCMID_I_33146 itcm_i_24241 24242 Pine alcohol 5235 [F-].[+] [F-].[+] 0 TCMID_I_37942 itcm_i_24242 24243 4-methylsulfinyl butyl isothiocyate 5350 CS(=O)CCCCN=C=S CS(=O)CCCCN=C=S 0 SMIT16711 TCMID_I_14720 | TCMID_I_20462 itcm_i_24243 24244 Hentriaconta- 5549 C#CC(C=CCCCCCCCCC=CCCCCCCCCC(C#CC#CC#CCO)O)O C#CC(C=CCCCCCCCCC=CCCCCCCCCC(C#CC#CC#CCO)O)O 0 TCMID_I_33323 | TCMID_I_33324 itcm_i_24244 24245 Lemon Su 5564 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl 2 TCMID_I_34610 | TCMID_I_34774 | TCMID_I_35939 | TCMID_I_37864 | TCMID_I_43380 itcm_i_24245 24246 1,7,8,10,11,12,13,14,15,17,-decahydro-decahydro-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2H-cyclopenta［α］penthrene-3(6H,9H,14H)-one 5753 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 0 TCMID_I_42313 | TCMID_I_4096 itcm_i_24246 24247 4-pregnene-17α,20β,21-triol-3,11-dione 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 0 TCMID_I_17790 | TCMID_I_9936 itcm_i_24247 24248 Hydroxyproline 5810 C1[C@H](CN[C@@H]1C(=O)O)O C1[C@H](CN[C@@H]1C(=O)O)O 0 TCMID_I_33336 | TCMID_I_10660 itcm_i_24248 24249 3,5,3',5'-tetraiodothyronine 5819 C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N 2 TCMID_I_21159 itcm_i_24249 24250 3α-hydroxy-5β-androstan-17-one 5880 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 0 TCMID_I_9779 | TCMID_I_31142 itcm_i_24250 24251 leurocristine 5978 CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O 3 TCMID_I_33348 | TCMID_I_22481 itcm_i_24251 24252 aminopyrine 6009 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C 2 TCMID_I_24553 itcm_i_24252 24253 folic,acid 6037 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N 3 TCMID_I_30010 MOL000433 itcm_i_24253 24254 Phenylephrine 6041 CNC[C@@H](C1=CC(=CC=C1)O)O CNC[C@@H](C1=CC(=CC=C1)O)O 1 TCMID_I_33361 | TCMID_I_36687 itcm_i_24254 24255 (s)-tyrosine 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O C1=CC(=CC=C1C[C@@H](C(=O)O)N)O 1 SMIT18117 TCMID_I_22153 | TCMID_I_33362 | TCMID_I_33363 | TCMID_I_24474 itcm_i_24255 24256 n,n-dimethyltryptamine 6089 CN(C)CCC1=CNC2=CC=CC=C21 CN(C)CCC1=CNC2=CC=CC=C21 2 SMIT15181 TCMID_I_6417 itcm_i_24256 24257 l. morrowii a. gray 6116 CC(=O)[O-].CC(=O)[O-].[Ca+2] CC(=O)[O-].CC(=O)[O-].[Ca+2] 0 TCMID_I_23415 itcm_i_24257 24258 L-Phenylalanine 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N C1=CC=C(C=C1)C[C@@H](C(=O)O)N 1 TCMID_I_33374 | TCMID_I_35100 | TCMID_I_17079 itcm_i_24258 24259 β-phthaldehyde 6201 C1=CC=C2C=C(C=CC2=C1)C=O C1=CC=C2C=C(C=CC2=C1)C=O 2 TCMID_I_15243 | TCMID_I_25442 itcm_i_24259 24260 norethynodrel 6231 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 0 TCMID_I_34143 itcm_i_24260 24261 4'-hydroxy-propiophenone 6271 CCC(=O)C1=CC=C(C=C1)O CCC(=O)C1=CC=C(C=C1)O 1 TCMID_I_36255 itcm_i_24261 24262 tryptophane 7331-08-0 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 2 SMIT00691 TCMID_I_32161 | TCMID_I_33387 | TCMID_I_22044 itcm_i_24262 24263 polyacetylenes 6326 C#C C#C 0 TCMID_I_25048 itcm_i_24263 24264 propane-2-thiol 6364 CC(C)S CC(C)S 0 TCMID_I_17900 | TCMID_I_33396 itcm_i_24264 24265 cetylchloride 6367 CC(=O)Cl CC(=O)Cl 0 TCMID_I_43049 itcm_i_24265 24266 ethyl citrate 6506 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O 0 TCMID_I_33479 itcm_i_24266 24267 2-butanol 6568 CCC(C)O CCC(C)O 0 TCMID_I_33486 | TCMID_I_36813 itcm_i_24267 24268 2-hydroxypropanenitrile 6572 CC(C#N)O CC(C#N)O 0 TCMID_I_33489 | TCMID_I_37526 itcm_i_24268 24269 2-chloroacetamide 6580 C(C(=O)N)Cl C(C(=O)N)Cl 0 TCMID_I_33491 itcm_i_24269 24270 phthalic acid bis-(2-methyl-propyl)ester 6641 CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2 CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2 2 TCMID_I_36034 itcm_i_24270 24271 terpin 6651 CC1(CCC(CC1)C(C)(C)O)O CC1(CCC(CC1)C(C)(C)O)O 0 TCMID_I_20971 | TCMID_I_41949 itcm_i_24271 24272 musk ketone 6669 CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C 1 TCMID_I_40350 itcm_i_24272 24273 lysergicacid 6717 CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O 2 TCMID_I_13249 itcm_i_24273 24274 1-indanone 6735 C1CC(=O)C2=CC=CC=C21 C1CC(=O)C2=CC=CC=C21 1 TCMID_I_11011 | TCMID_I_40351 itcm_i_24274 24275 1,3-isobenzofurandione,3a,4,7,7a-tetrahydro- 6810 C1C=CCC2C1C(=O)OC2=O C1C=CCC2C1C(=O)OC2=O 0 TCMID_I_40355 itcm_i_24275 24276 phycocyanin 6817 CN1C2=CC=CC=C2N=C3C1=CC=CC3=O CN1C2=CC=CC=C2N=C3C1=CC=CC3=O 1 TCMID_I_37349 itcm_i_24276 24277 Isosorbide dinitrate 6883 C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] 0 TCMID_I_36117 itcm_i_24277 24278 2-methylbenzene-1-sulfomide 6924 CC1=CC=CC=C1S(=O)(=O)N CC1=CC=CC=C1S(=O)(=O)N 1 TCMID_I_35273 itcm_i_24278 24279 (1,1'-Biphenyl)-2-amine 7015 C1=CC=C(C=C1)C2=CC=CC=C2N C1=CC=C(C=C1)C2=CC=CC=C2N 2 TCMID_I_40358 itcm_i_24279 24280 xanthones 7020 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2 3 TCMID_I_24294 itcm_i_24280 24281 2-methoxy-phthalene 7119 COC1=CC2=CC=CC=C2C=C1 COC1=CC2=CC=CC=C2C=C1 2 TCMID_I_33542 itcm_i_24281 24282 lucidol 7187 C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 2 TCMID_I_13041 itcm_i_24282 24283 Ortho-xylene 7237 CC1=CC=CC=C1C CC1=CC=CC=C1C 1 TCMID_I_37681 | TCMID_I_40369 | TCMID_I_41671 | TCMID_I_42612 | TCMID_I_43090 | TCMID_I_6317 | TCMID_I_23233 itcm_i_24283 24284 1,2-dichlorobenzene 7239 C1=CC=C(C(=C1)Cl)Cl C1=CC=C(C(=C1)Cl)Cl 1 TCMID_I_40370 itcm_i_24284 24285 2,5-dimethyl-phenol 7267 CC1=CC(=C(C=C1)C)O CC1=CC(=C(C=C1)C)O 1 TCMID_I_40373 itcm_i_24285 24286 1,2-Epoxyethylbenzene 7276 C1C(O1)C2=CC=CC=C2 C1C(O1)C2=CC=CC=C2 1 TCMID_I_40374 itcm_i_24286 24287 cyclopentanol 7298 C1CCC(C1)O C1CCC(C1)O 0 TCMID_I_33570 itcm_i_24287 24288 Lactic acid ethyl ester! 7344 CCOC(=O)C(C)O CCOC(=O)C(C)O 0 TCMID_I_34692 itcm_i_24288 24289 1-methyl-(2)isopropy- lbenzene 7406 CC(C)C1=CC=CC=C1 CC(C)C1=CC=CC=C1 1 TCMID_I_39799 MOL007497 itcm_i_24289 24290 p-phthalic acid 7489 C1=CC(=CC=C1C(=O)O)C(=O)O C1=CC(=CC=C1C(=O)O)C(=O)O 1 TCMID_I_33590 itcm_i_24290 24291 4-cyanopyridine 7506 C1=CN=CC=C1C#N C1=CN=CC=C1C#N 1 TCMID_I_35253 itcm_i_24291 24292 3-Cyclohexene-1-carboxaldehyde 7508 C1CC(CC=C1)C=O C1CC(CC=C1)C=O 0 TCMID_I_35823 itcm_i_24292 24293 pyridin-3-yl-methanol 7510 C1=CC(=CN=C1)CO C1=CC(=CN=C1)CO 1 TCMID_I_18245 | TCMID_I_40168 itcm_i_24293 24294 Gyclohexyl methacrylate 7561 CC(=C)C(=O)OC1CCCCC1 CC(=C)C(=O)OC1CCCCC1 0 TCMID_I_32285 itcm_i_24294 24295 .beta.-Phenylethyl butyrate 7658 CCCC(=O)OCCC1=CC=CC=C1 CCCC(=O)OCCC1=CC=CC=C1 1 TCMID_I_33968 itcm_i_24295 24296 Propylbenzene 7668 CCCC1=CC=CC=C1 CCCC1=CC=CC=C1 1 TCMID_I_33605 MOL005122 itcm_i_24296 24297 phenetole 7674 CCOC1=CC=CC=C1 CCOC1=CC=CC=C1 1 TCMID_I_33606 itcm_i_24297 24298 4-methoxyphenylaceticacid 7690 COC1=CC=C(C=C1)CC(=O)O COC1=CC=C(C=C1)CC(=O)O 1 TCMID_I_14047 itcm_i_24298 24299 1-methoxy-4-(1-propenyl)-benzene 7703 CC=CC1=CC=C(C=C1)OC CC=CC1=CC=C(C=C1)OC 1 TCMID_I_24382 | TCMID_I_29937 itcm_i_24299 24300 benzyl formate 7708 C1=CC=C(C=C1)COC=O C1=CC=C(C=C1)COC=O 1 TCMID_I_2285 itcm_i_24300 24301 Methyl acetoacetate 7757 CC(=O)CC(=O)OC CC(=O)CC(=O)OC 0 TCMID_I_33614 itcm_i_24301 24302 2,4-dimethylphenol 105-67-9 7771 CC1=CC(=C(C=C1)O)C CC1=CC(=C(C=C1)O)C 1 SMIT01963 TCMID_I_23973 itcm_i_24302 24303 p-xylene 106-42-3 7809 CC1=CC=C(C=C1)C CC1=CC=C(C=C1)C 1 SMIT00091 TCMID_I_23194 | TCMID_I_40389 | TCMID_I_32863 itcm_i_24303 24304 1,4-benzenediamine 7814 C1=CC(=CC=C1N)N C1=CC(=CC=C1N)N 1 TCMID_I_29925 itcm_i_24304 24305 2-ethyl-4-methylpentanol 7821 CCC(CC(C)C)CO CCC(CC(C)C)CO 0 TCMID_I_40238 itcm_i_24305 24306 1,2-Epoxy-4-vinylcyclohexane 7832 C=CC1CCC2C(C1)O2 C=CC1CCC2C(C1)O2 0 TCMID_I_40390 itcm_i_24306 24307 Glycidyl methacrylate 7837 CC(=C)C(=O)OCC1CO1 CC(=C)C(=O)OCC1CO1 0 TCMID_I_33621 itcm_i_24307 24308 1-propanethiol 7848 CCCS CCCS 0 TCMID_I_34669 | TCMID_I_17899 itcm_i_24308 24309 2,4,4-trimethyl-1-pentene 107-39-1 7868 CC(=C)CC(C)(C)C CC(=C)CC(C)(C)C 0 SMIT02404 TCMID_I_25077 itcm_i_24309 24310 Tetradecamethylcycloheptasiloxane 7874 C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C 0 TCMID_I_32287 itcm_i_24310 24311 2-cyano- acetamide 7898 C(C#N)C(=O)N C(C#N)C(=O)N 0 TCMID_I_35144 itcm_i_24311 24312 m-xylene 108-38-3 7929 CC1=CC(=CC=C1)C CC1=CC(=CC=C1)C 1 SMIT00441 TCMID_I_23212 | TCMID_I_40392 | TCMID_I_40393 | TCMID_I_42613 itcm_i_24312 24313 1-methoxy-2-propyl acetate 7946 CC(COC)OC(=O)C CC(COC)OC(=O)C 0 TCMID_I_33627 itcm_i_24313 24314 cyclohexyl bromide 7960 C1CCC(CC1)Br C1CCC(CC1)Br 0 TCMID_I_33629 itcm_i_24314 24315 dibutyl sebacate 7986 CCCCOC(=O)CCCCCCCCC(=O)OCCCC CCCCOC(=O)CCCCCCCCC(=O)OCCCC 0 TCMID_I_33633 itcm_i_24315 24316 isobutyl acetate 8038 CC(C)COC(=O)C CC(C)COC(=O)C 0 TCMID_I_26836 itcm_i_24316 24317 bisoflex des 8049 CCOC(=O)CCCCCCCCC(=O)OCC CCOC(=O)CCCCCCCCC(=O)OCC 0 TCMID_I_38296 itcm_i_24317 24318 soamyl nitrite 8053 CC(C)CCON=O CC(C)CCON=O 0 TCMID_I_33639 itcm_i_24318 24319 1,2一Ethanediamine N,N’,一dimethyl 8070 CNCCNC CNCCNC 0 TCMID_I_41334 itcm_i_24319 24320 hexyl amine-1 8102 CCCCCCN CCCCCCN 0 TCMID_I_9529 itcm_i_24320 24321 Ethanol,2-(2-ethoxyethoxy) 8146 CCOCCOCCO CCOCCOCCO 0 TCMID_I_40305 itcm_i_24321 24322 Heptyl ester 8169 CCCCCCCOC=O CCCCCCCOC=O 0 TCMID_I_33658 itcm_i_24322 24323 flavaspidicacid bb 8237 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O 1 TCMID_I_7808 | TCMID_I_30964 itcm_i_24323 24324 ３-methylbutyric　acid 8314 CCC(C)C(=O)O CCC(C)C(=O)O 0 TCMID_I_38210 | TCMID_I_40404 | TCMID_I_24400 | TCMID_I_30090 itcm_i_24324 24325 ethyl salicylate 8365 CCOC(=O)C1=CC=CC=C1O CCOC(=O)C1=CC=CC=C1O 1 TCMID_I_33669 itcm_i_24325 24326 benzoin 8400 C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O 2 TCMID_I_33671 itcm_i_24326 24327 methyl p-anisate 8499 COC1=CC=C(C=C1)C(=O)OC COC1=CC=C(C=C1)C(=O)OC 1 TCMID_I_14134 itcm_i_24327 24328 1,4-phthoquinone 8530 C1=CC=C2C(=O)C=CC(=O)C2=C1 C1=CC=C2C(=O)C=CC(=O)C2=C1 1 TCMID_I_15247 itcm_i_24328 24329 Hexanedioic acid , bis(2-methylpropyl)ester 8831 CC(C)COC(=O)CCCCC(=O)OCC(C)C CC(C)COC(=O)CCCCC(=O)OCC(C)C 0 TCMID_I_40416 itcm_i_24329 24330 citronellyl propanoate 8834 CCC(=O)OCCC(C)CCC=C(C)C CCC(=O)OCCC(C)CCC=C(C)C 0 TCMID_I_38535 itcm_i_24330 24331 1,3-Diethylbenzene 8864 CCC1=CC(=CC=C1)CC CCC1=CC(=CC=C1)CC 1 TCMID_I_40419 itcm_i_24331 24332 Chymopapain 9001 C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[+].[+] C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[+].[+] 1 TCMID_I_37683 itcm_i_24332 24333 dibenzyl disulphide 9012 C1=CC=C(C=C1)CSSCC2=CC=CC=C2 C1=CC=C(C=C1)CSSCC2=CC=CC=C2 2 TCMID_I_5390 itcm_i_24333 24334 Hydroquinone Dimethyl 9016 COC1=CC=C(C=C1)OC COC1=CC=C(C=C1)OC 1 TCMID_I_37819 | TCMID_I_40420 | TCMID_I_40421 itcm_i_24334 24335 phtho［2,1-b］thiophene 9193 C1=CC=C2C(=C1)C=CC3=C2SC=C3 C1=CC=C2C(=C1)C=CC3=C2SC=C3 3 TCMID_I_42979 itcm_i_24335 24336 benzopyran Ⅱ 9211 C1C=CC2=CC=CC=C2O1 C1C=CC2=CC=CC=C2O1 1 TCMID_I_36782 | TCMID_I_36783 itcm_i_24336 24337 indolizine 9230 C1=CC2=CC=CN2C=C1 C1=CC2=CC=CN2C=C1 2 TCMID_I_33747 itcm_i_24337 24338 thiazole 9256 C1=CSC=N1 C1=CSC=N1 1 TCMID_I_40424 itcm_i_24338 24339 cycloheptane 9265 C1CCCCCC1 C1CCCCCC1 0 TCMID_I_40425 itcm_i_24339 24340 (2s)-(o-hydroxyphenyl)lactate 9378 C1=CC(=CC=C1CC(C(=O)O)O)O C1=CC(=CC=C1CC(C(=O)O)O)O 1 TCMID_I_10625 itcm_i_24340 24341 N-methylphylline 9433 CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 4 TCMID_I_35980 itcm_i_24341 24342 smilaxin 9434 C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-] C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-] 4 TCMID_I_24997 itcm_i_24342 24343 2- Decanone 9536 CCCCCCCCC(=O)CF CCCCCCCCC(=O)CF 0 TCMID_I_33765 itcm_i_24343 24344 2-Nitro-4-(trifluoromethyl)phenol 9816 C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O 1 TCMID_I_37319 itcm_i_24344 24345 neurine 10042 C[N+](C)(C)C=C.[OH-] C[N+](C)(C)C=C.[OH-] 0 TCMID_I_15507 itcm_i_24345 24346 L-(-)-borneol 10049 C[C@]12CC[C@@H](C1(C)C)C[C@H]2O C[C@]12CC[C@@H](C1(C)C)C[C@H]2O 0 TCMID_I_43117 itcm_i_24346 24347 β-erythroidine 10074 CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4 CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4 0 TCMID_I_7340 | TCMID_I_25765 itcm_i_24347 24348 caco3 10112 C(=O)([O-])[O-].[Ca+2] C(=O)([O-])[O-].[Ca+2] 0 TCMID_I_23825 | TCMID_I_23378 | TCMID_I_33142 itcm_i_24348 24349 chenodeoxycholic acid, cdca 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_24254 | TCMID_I_29392 | TCMID_I_23282 itcm_i_24349 24350 caterin 10150 CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O 2 TCMID_I_3319 itcm_i_24350 24351 islandicin 10151 CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O 2 TCMID_I_11188 itcm_i_24351 24352 capauridine 10165 COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC 2 TCMID_I_3114 itcm_i_24352 24353 2,6-dihydroxy-4-methoxybenzophenone 10175 COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O 2 TCMID_I_5964 itcm_i_24353 24354 plumbagin 10205 CC1=CC(=O)C2=C(C1=O)C=CC=C2O CC1=CC(=O)C2=C(C1=O)C=CC=C2O 1 TCMID_I_17554 itcm_i_24354 24355 Retene 10222 CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C 3 TCMID_I_34748 itcm_i_24355 24356 1,2,3,4-Tetrahydro-4-isopropyl-1,6-dimethylphthalene 10224 CC1CCC(C2=C1C=CC(=C2)C)C(C)C CC1CCC(C2=C1C=CC(=C2)C)C(C)C 1 TCMID_I_40432 | TCMID_I_40433 itcm_i_24356 24357 cinchonicacid 10243 C1=CC=C2C(=C1)C(=CC=N2)C(=O)O C1=CC=C2C(=C1)C(=CC=N2)C(=O)O 2 TCMID_I_3683 | TCMID_I_30781 itcm_i_24357 24358 Flavanones 10251 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 2 TCMID_I_35482 | TCMID_I_27980 itcm_i_24358 24359 chromone 10286 C1=CC=C2C(=C1)C(=O)C=CO2 C1=CC=C2C(=C1)C(=O)C=CO2 2 SMIT18394 TCMID_I_23588 itcm_i_24359 24360 2,3-dihydro-1h-indene 10326 C1CC2=CC=CC=C2C1 C1CC2=CC=CC=C2C1 1 TCMID_I_30027 itcm_i_24360 24361 phthalan 10327 C1C2=CC=CC=C2CO1 C1C2=CC=CC=C2CO1 1 TCMID_I_32435 itcm_i_24361 24362 4-methyl-1,2-benzenediamine 496-72-0 10332 CC1=CC(=C(C=C1)N)N CC1=CC(=C(C=C1)N)N 1 SMIT02003 TCMID_I_24086 itcm_i_24362 24363 meconic acid 10347 C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O 1 TCMID_I_25542 itcm_i_24363 24364 pyridine-2,6-dicarboxylicacid 10367 C1=CC(=NC(=C1)C(=O)O)C(=O)O C1=CC(=NC(=C1)C(=O)O)C(=O)O 1 TCMID_I_18244 itcm_i_24364 24365 phloretinicacid 10394 C1=CC(=CC=C1CCC(=O)O)O C1=CC(=CC=C1CCC(=O)O)O 1 TCMID_I_17155 | TCMID_I_37947 | TCMID_I_40441 | TCMID_I_40442 | TCMID_I_33357 itcm_i_24365 24366 1,6,10-dodecatriene-7,11-dimethyl-3-methylene 10407 CC(=CCCC(=CCCC(=C)C=C)C)C CC(=CCCC(=CCCC(=C)C=C)C)C 0 TCMID_I_34525 itcm_i_24366 24367 normuscone 10409 C1CCCCCCCC(=O)CCCCCC1 C1CCCCCCCC(=O)CCCCCC1 0 TCMID_I_15769 | TCMID_I_32449 itcm_i_24367 24368 10-nodecanone 10441 CCCCCCCCCC(=O)CCCCCCCCC CCCCCCCCCC(=O)CCCCCCCCC 0 TCMID_I_30563 itcm_i_24368 24369 3-methylsulfinyl propyl isothiocyate 10455 CS(=O)CCCN=C=S CS(=O)CCCN=C=S 0 TCMID_I_14722 itcm_i_24369 24370 sinoside 10493 CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)OC)O CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)OC)O 0 TCMID_I_19942 itcm_i_24370 24371 flavone 525-82-6 10680 C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 3 SMIT00774 TCMID_I_7818 itcm_i_24371 24372 1,2,3-trimethylbenzene 10686 CC1=C(C(=CC=C1)C)C CC1=C(C(=CC=C1)C)C 1 TCMID_I_21926 itcm_i_24372 24373 3-methoxy, 5-hydroxy toluene 10697 CC1=CC(=CC(=C1C)O)O CC1=CC(=CC(=C1C)O)O 1 TCMID_I_26412 itcm_i_24373 24374 tropicacid 10726 C1=CC=C(C=C1)C(CO)C(=O)O C1=CC=C(C=C1)C(CO)C(=O)O 1 TCMID_I_22033 | TCMID_I_32160 itcm_i_24374 24375 4-(Hydroxymethyl)-2,6-dimethoxyphenol 10741 COC1=CC(=CC(=C1O)OC)CO COC1=CC(=CC(=C1O)OC)CO 1 TCMID_I_43005 itcm_i_24375 24376 aleuriticacid 10790 C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O 0 TCMID_I_887 | TCMID_I_30574 itcm_i_24376 24377 evernicacid 10829 CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC 2 TCMID_I_7660 | TCMID_I_25729 itcm_i_24377 24378 dibenzyl sulphide 10867 C1=CC=C(C=C1)CSCC2=CC=CC=C2 C1=CC=C(C=C1)CSCC2=CC=CC=C2 2 TCMID_I_5391 itcm_i_24378 24379 amyl butyrate 10890 CCCCCOC(=O)CCC CCCCCOC(=O)CCC 0 TCMID_I_1104 itcm_i_24379 24380 Dodecamethylcyclohexasiloxane 10911 C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C 0 TCMID_I_32290 itcm_i_24380 24381 Decamethylcyclopentasiloxane 10913 C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C 0 TCMID_I_32291 itcm_i_24381 24382 hexamethyl-cyclotrisiloxane 10914 C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C 0 TCMID_I_35239 itcm_i_24382 24383 1,3-Dichlorobenzene 10943 C1=CC(=CC(=C1)Cl)Cl C1=CC(=CC(=C1)Cl)Cl 1 TCMID_I_40461 itcm_i_24383 24384 isobutylnitrit 10958 CC(C)CON=O CC(C)CON=O 0 TCMID_I_34733 itcm_i_24384 24385 Cetyl Iodide 11007 CCCCCCCCCCCCCCCCI CCCCCCCCCCCCCCCCI 0 TCMID_I_32504 | TCMID_I_35793 | TCMID_I_39661 | TCMID_I_40462 itcm_i_24385 24386 primetin 11055 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O 3 SMIT17305 TCMID_I_17839 itcm_i_24386 24387 Haematoporphyrin 11103 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O 3 TCMID_I_32514 itcm_i_24387 24388 stearin 11146 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 0 SMIT17783 TCMID_I_20265 MOL004082 itcm_i_24388 24389 Cyclooctasiloxane, hexadecamethyl- 11170 C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C 0 TCMID_I_40467 itcm_i_24389 24390 Cyclonosiloxane, octadecamethyl- 11172 C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C 0 TCMID_I_40468 itcm_i_24390 24391 guanidine derivatives 11174 C(=N[N+](=O)[O-])(N)N C(=N[N+](=O)[O-])(N)N 0 TCMID_I_24391 itcm_i_24391 24392 1,2-hydrophthoquinone 11305 C1=CC=C2C(=C1)C(=CC=C2O)O C1=CC=C2C(=C1)C(=CC=C2O)O 2 TCMID_I_9723 | TCMID_I_9724 itcm_i_24392 24393 1,5-dimethyl-phthalene 571-61-9 11306 CC1=C2C=CC=C(C2=CC=C1)C CC1=C2C=CC=C(C2=CC=C1)C 2 SMIT02188 TCMID_I_24177 | TCMID_I_24573 | TCMID_I_42752 itcm_i_24393 24394 1, 2-dimethyl phthalene 11317 CC1=C(C2=CC=CC=C2C=C1)C CC1=C(C2=CC=CC=C2C=C1)C 2 TCMID_I_40474 | TCMID_I_40475 itcm_i_24394 24395 1-(methylphenyl)-Ethanone 11339 CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O 0 TCMID_I_36737 itcm_i_24395 24396 succinimide 11439 C1CC(=O)NC1=O C1CC(=O)NC1=O 0 TCMID_I_32527 | TCMID_I_18263 itcm_i_24396 24397 pyrethrinⅠ 11442 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C 0 TCMID_I_34534 itcm_i_24397 24398 2, 3- Octanedione 11449 CCCCCC(=O)C(=O)C CCCCCC(=O)C(=O)C 0 TCMID_I_40483 | TCMID_I_40484 | TCMID_I_40485 itcm_i_24398 24399 α-L-Α-(1-6)-β-D-Gal 11458 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O 0 TCMID_I_39028 itcm_i_24399 24400 m-coumaricacid 11496 C1=CC(=CC(=C1)O)C=CC(=O)O C1=CC(=CC(=C1)O)C=CC(=O)O 1 TCMID_I_4133 itcm_i_24400 24401 3-methyl-hexane 11507 CCCC(C)CC CCCC(C)CC 0 TCMID_I_39335 | TCMID_I_40491 | TCMID_I_14480 itcm_i_24401 24402 3-hexanone 11509 CCCC(=O)CC CCCC(=O)CC 0 TCMID_I_38970 itcm_i_24402 24403 3-Heptanol 11520 CCCCC(CC)O CCCCC(CC)O 0 TCMID_I_36666 itcm_i_24403 24404 2-hexal 11583 CCCCC(=O)C CCCCC(=O)C 0 TCMID_I_38969 | TCMID_I_39834 itcm_i_24404 24405 heptene-2 11611 CCCCC=CC CCCCC=CC 0 TCMID_I_40497 itcm_i_24405 24406 octadecenoic acid 6 11634 CCCCCCCCCCCC=CCCCCC(=O)O CCCCCCCCCCCC=CCCCCC(=O)O 0 TCMID_I_43384 itcm_i_24406 24407 3-methyl-3-hexanol 11708 CCCC(C)(CC)O CCCC(C)(CC)O 0 SMIT18383 TCMID_I_23521 itcm_i_24407 24408 3-methyl-2-butanol 11732 CC(C)C(C)O CC(C)C(C)O 0 TCMID_I_32542 itcm_i_24408 24409 2,4-Dimethyl-3-pentanol 11752 CC(C)C(C(C)C)O CC(C)C(C(C)C)O 0 TCMID_I_40499 itcm_i_24409 24410 2-hydroxyanthraquinone 605-32-3 11796 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O 2 SMIT01175 TCMID_I_9791 MOL009516 itcm_i_24410 24411 1-ethyl-2-methylbenzene 11903 CCC1=CC=CC=C1C CCC1=CC=CC=C1C 1 TCMID_I_7461 itcm_i_24411 24412 o-benzyl benzoicacid 11924 C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O 2 TCMID_I_2281 | TCMID_I_25191 itcm_i_24412 24413 N-methyl-benzamide 11954 CNC(=O)C1=CC=CC=C1 CNC(=O)C1=CC=CC=C1 1 TCMID_I_39154 | TCMID_I_39651 itcm_i_24413 24414 1-methyl-1H-pyrimidine-2、4-dione、reiPrimin 12009 CN1C=CC(=O)NC1=O CN1C=CC(=O)NC1=O 1 TCMID_I_39170 | TCMID_I_39667 itcm_i_24414 24415 n-acetyl cysteine 12035 CC(=O)N[C@@H](CS)C(=O)O CC(=O)N[C@@H](CS)C(=O)O 0 TCMID_I_40500 itcm_i_24415 24416 3,4-dimethylbenzoicacid 12073 CC1=C(C=C(C=C1)C(=O)O)C CC1=C(C=C(C=C1)C(=O)O)C 1 SMIT18983 TCMID_I_6319 | TCMID_I_25842 itcm_i_24416 24417 p-ethoxybenzoic acid 12093 CCOC1=CC=C(C=C1)C(=O)O CCOC1=CC=C(C=C1)C(=O)O 1 TCMID_I_32565 itcm_i_24417 24418 2-Nitroethanol 12252 C(CO)[N+](=O)[O-] C(CO)[N+](=O)[O-] 0 TCMID_I_32568 itcm_i_24418 24419 1-Methylbutyl acetate 12278 CCCC(C)OC(=O)C CCCC(C)OC(=O)C 0 TCMID_I_32570 itcm_i_24419 24420 glutaric,acid,methyl,ester 12284 CC(CC(=O)O)CC(=O)O CC(CC(=O)O)CC(=O)O 0 TCMID_I_29626 itcm_i_24420 24421 methyl triacontate 12400 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 TCMID_I_14760 itcm_i_24421 24422 5,7,3′,4′-Tetramethoxyfl avone 12449 CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-] CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-] 2 TCMID_I_41278 itcm_i_24422 24423 androst-4,6-diene-3,17-dione 12452 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C 0 TCMID_I_1168 itcm_i_24423 24424 berberine hydrochloride 12456 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-] COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-] 3 TCMID_I_40507 itcm_i_24424 24425 3-methyl biphenyl 12564 CC1=CC(=CC=C1)C2=CC=CC=C2 CC1=CC(=CC=C1)C2=CC=CC=C2 2 TCMID_I_36275 | TCMID_I_37394 itcm_i_24425 24426 precocene ii 12565 CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C 1 TCMID_I_17762 | TCMID_I_27961 itcm_i_24426 24427 2-propyl-phenol 12570 CCCC1=CC=CC=C1O CCCC1=CC=CC=C1O 1 TCMID_I_30417 | TCMID_I_40512 itcm_i_24427 24428 2-ethyl-hexel 12582 CCCC=C(CC)C=O CCCC=C(CC)C=O 0 TCMID_I_29247 itcm_i_24428 24429 1,3-dioxolane 12586 C1COCO1 C1COCO1 0 TCMID_I_40513 itcm_i_24429 24430 agaricicacid 12629 CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O 0 TCMID_I_700 | TCMID_I_25932 itcm_i_24430 24431 γ-thujaplicin 12649 CC(C)C1=CC=C(C(=O)C=C1)O CC(C)C1=CC=C(C(=O)C=C1)O 1 TCMID_I_21332 | TCMID_I_32066 itcm_i_24431 24432 4,6-Dimethyl-2-pyrone 12662 CC1=CC(=O)OC(=C1)C CC1=CC(=O)OC(=C1)C 1 TCMID_I_40515 itcm_i_24432 24433 1,2,5,6-tetrahydropyridine 12750 C1CNCC=C1 C1CNCC=C1 0 TCMID_I_40516 itcm_i_24433 24434 gamma-decanolactone 12813 CCCCCCC1CCC(=O)O1 CCCCCCC1CCC(=O)O1 0 TCMID_I_25961 itcm_i_24434 24435 Δ-laurolactone 12844 CCCCCCCC1CCCC(=O)O1 CCCCCCCC1CCCC(=O)O1 0 TCMID_I_36675 itcm_i_24435 24436 2,4,6-tri-t-butyl phenol 12902 CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C 1 TCMID_I_21534 itcm_i_24436 24437 2-methyl-pyrrolidine 13003 CC1CCCN1 CC1CCCN1 0 TCMID_I_38888 itcm_i_24437 24438 4-phenylbutene-1 13033 C=CCCC1=CC=CC=C1 C=CCCC1=CC=CC=C1 1 SMIT18425 TCMID_I_23730 itcm_i_24438 24439 Butanoic acid, 2-methyl-, methyl ester 13357 CCC(C)C(=O)OC CCC(C)C(=O)OC 0 TCMID_I_40519 itcm_i_24439 24440 androsta-1,4-diene-3,17-dione 13472 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C 0 TCMID_I_33926 itcm_i_24440 24441 1-1-acetyl-1-cyclohexene 13612 CC(=O)C1=CCCCC1 CC(=O)C1=CCCCC1 0 TCMID_I_37221 | TCMID_I_39177 itcm_i_24441 24442 3-methoxy catechol 13622 COC1=CC=CC(=C1O)O COC1=CC=CC(=C1O)O 1 TCMID_I_43074 itcm_i_24442 24443 PHP- B 13706 C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-] C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-] 1 TCMID_I_38874 itcm_i_24443 24444 Ryegrass lactone 13769 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C 0 TCMID_I_37899 itcm_i_24444 24445 paraaspidin bb 13808 CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O 1 TCMID_I_16636 | TCMID_I_25374 itcm_i_24445 24446 3-Chlorodecane 13844 CCCCCCCC(CC)Cl CCCCCCCC(CC)Cl 0 TCMID_I_38041 itcm_i_24446 24447 1-methyl-2-propylbenzene 14091 CCCC1=CC=CC=C1C CCCC1=CC=CC=C1C 1 TCMID_I_32648 itcm_i_24447 24448 1-methyl-3-propyl benzene 14092 CCCC1=CC=CC(=C1)C CCCC1=CC=CC(=C1)C 1 TCMID_I_38887 itcm_i_24448 24449 butyl gallate 14128 CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O 1 TCMID_I_32651 itcm_i_24449 24450 ammonium oxalate 14213 C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+] C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+] 0 TCMID_I_23363 | TCMID_I_24680 itcm_i_24450 24451 2-methyl-cyclopentanone 14265 CC1CCCC1=O CC1CCCC1=O 0 TCMID_I_39494 | TCMID_I_14268 itcm_i_24451 24452 4-Methyl-1,3-dioxane 14269 CC1CCOCO1 CC1CCOCO1 0 TCMID_I_40282 itcm_i_24452 24453 Cyclohexyl isothiocyate 14289 C1CCC(CC1)N=C=S C1CCC(CC1)N=C=S 0 TCMID_I_32657 | TCMID_I_38689 itcm_i_24453 24454 β- alcohol resin 14295 CC(CO)C1=CC=CC=C1 CC(CO)C1=CC=CC=C1 1 TCMID_I_42676 itcm_i_24454 24455 3-methylisoquinoline 14306 CC1=CC2=CC=CC=C2C=N1 CC1=CC2=CC=CC=C2C=N1 2 TCMID_I_36817 itcm_i_24455 24456 acetoveratrone 14328 CC(=O)C1=CC(=C(C=C1)OC)OC CC(=O)C1=CC(=C(C=C1)OC)OC 1 TCMID_I_29136 itcm_i_24456 24457 3,5-dimethoxybenzoicacid 14332 COC1=CC(=CC(=C1)C(=O)O)OC COC1=CC(=CC(=C1)C(=O)O)OC 1 TCMID_I_6201 | TCMID_I_26743 itcm_i_24457 24458 erythro-beta-hydroxy-l-aspartic acid 14463 [C@H]([C@H](C(=O)O)O)(C(=O)O)N [C@H]([C@H](C(=O)O)O)(C(=O)O)N 0 SMIT18964 TCMID_I_25767 itcm_i_24458 24459 (E,E)-(2- hexenoic acid ,2- hexenyl ester 14486 CCCC=CC(=O)O CCCC=CC(=O)O 0 TCMID_I_41559 itcm_i_24459 24460 2- acetyl-5- methyl 14514 CC1=CC=C(O1)C(=O)C CC1=CC=C(O1)C(=O)C 1 TCMID_I_34699 itcm_i_24460 24461 (1-ethylpropyl)-benzene 14527 CCC(CC)C1=CC=CC=C1 CCC(CC)C1=CC=CC=C1 1 TCMID_I_29901 itcm_i_24461 24462 calcium oxide 14778 O=[Ca] O=[Ca] 0 TCMID_I_32679 itcm_i_24462 24463 Magnesium oxide 14792 O=[Mg] O=[Mg] 0 TCMID_I_32681 itcm_i_24463 24464 Zinc oxide 14806 O=[Zn] O=[Zn] 0 TCMID_I_32682 | TCMID_I_34392 | TCMID_I_38006 itcm_i_24464 24465 isodecal 14862 CC(C)CCCCCCC=O CC(C)CCCCCCC=O 0 TCMID_I_26817 itcm_i_24465 24466 τ-muurolene 15094 CC1=CC2C(CC1)C(=C)CCC2C(C)C CC1=CC2C(CC1)C(=C)CCC2C(C)C 0 TCMID_I_32688 itcm_i_24466 24467 A-himachalene 15095 CC1=CC2C(=C(CCCC2(C)C)C)CC1 CC1=CC2C(=C(CCCC2(C)C)C)CC1 0 TCMID_I_32689 itcm_i_24467 24468 2,8-DIMETHYLQUINOLINE 15101 CC1=C2C(=CC=C1)C=CC(=N2)C CC1=C2C(=CC=C1)C=CC(=N2)C 2 TCMID_I_27907 itcm_i_24468 24469 5-indanol 15118 C1CC2=C(C1)C=C(C=C2)O C1CC2=C(C1)C=C(C=C2)O 1 TCMID_I_35259 itcm_i_24469 24470 2-methyl-tetradecane 15268 CCCCCCCCCCCCC(C)C CCCCCCCCCCCCC(C)C 0 TCMID_I_23794 itcm_i_24470 24471 Dodecane , 2-methyl- 15270 CCCCCCCCCCC(C)C CCCCCCCCCCC(C)C 0 TCMID_I_40528 itcm_i_24471 24472 methyl-p-formylbenzoate 15294 COC(=O)C1=CC=C(C=C1)C=O COC(=O)C1=CC=C(C=C1)C=O 1 TCMID_I_14440 itcm_i_24472 24473 nereistoxin 15402 CN(C)C1CSSC1 CN(C)C1CSSC1 0 SMIT16839 TCMID_I_15481 itcm_i_24473 24474 Bicyclo[ 2.2.1] heptan-2-ol, 1, 3, 3-trimethyl 15406 CC1(C2CCC(C2)(C1O)C)C CC1(C2CCC(C2)(C1O)C)C 0 TCMID_I_40529 | TCMID_I_40530 | TCMID_I_7751 | TCMID_I_28596 | TCMID_I_42435 itcm_i_24474 24475 1,9-decadiene 15439 C=CCCCCCCC=C C=CCCCCCCC=C 0 TCMID_I_40531 itcm_i_24475 24476 6-methyl-1-heptanol 15450 CC(C)CCCCCO CC(C)CCCCCO 0 TCMID_I_26822 itcm_i_24476 24477 propylcyclohexane 15505 CCCC1CCCCC1 CCCC1CCCCC1 0 TCMID_I_17922 itcm_i_24477 24478 2-(2-propenyl)phenol 15624 C=CCC1=CC=CC=C1O C=CCC1=CC=CC=C1O 1 TCMID_I_17909 itcm_i_24478 24479 5β-androstan-3α,17β-diol 15818 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O 0 TCMID_I_1164 | TCMID_I_25916 itcm_i_24479 24480 margaspidin 15854 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O 2 TCMID_I_13552 itcm_i_24480 24481 5-methoxy-n-methyltryptamine 16184 CNCCC1=CNC2=C1C=C(C=C2)OC CNCCC1=CNC2=C1C=C(C=C2)OC 2 TCMID_I_14031 itcm_i_24481 24482 amyl benzoate 16296 CCCCCOC(=O)C1=CC=CC=C1 CCCCCOC(=O)C1=CC=CC=C1 1 TCMID_I_40538 itcm_i_24482 24483 2,6-dimethyl-octane 16319 CCC(C)CCCC(C)C CCC(C)CCCC(C)C 0 TCMID_I_39497 itcm_i_24483 24484 4,4'-dimethoxy-1,1'-biphenyl 16484 COC1=CC=C(C=C1)C2=CC=C(C=C2)OC COC1=CC=C(C=C1)C2=CC=C(C=C2)OC 2 TCMID_I_40540 | TCMID_I_40541 itcm_i_24484 24485 methyl-β-resorcylate 16523 COC(=O)C1=C(C=C(C=C1)O)O COC(=O)C1=C(C=C(C=C1)O)O 1 TCMID_I_14704 | TCMID_I_31671 itcm_i_24485 24486 chrysanthemicacid 16747 CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C 0 TCMID_I_3593 itcm_i_24486 24487 epipachysamine a(i) 16831 CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C CC(C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C 0 TCMID_I_30467 | TCMID_I_6988 itcm_i_24487 24488 2,4- decadiel 16899 CCCCCC=CC=CC=O CCCCCC=CC=CC=O 0 TCMID_I_41556 | TCMID_I_42917 itcm_i_24488 24489 3-phenyldodecane 219-272-9 16979 CCCCCCCCCC(CC)C1=CC=CC=C1 CCCCCCCCCC(CC)C1=CC=CC=C1 1 SMIT00811 TCMID_I_17092 itcm_i_24489 24490 Bromo-cycloheptane 16992 C1CCCC(CC1)Br C1CCCC(CC1)Br 0 TCMID_I_36542 itcm_i_24490 24491 methyl 4-methylvalerate 17008 CC(C)CCC(=O)OC CC(C)CCC(=O)OC 0 TCMID_I_26834 itcm_i_24491 24492 fucose 17106 C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O 0 TCMID_I_32778 | TCMID_I_32779 itcm_i_24492 24493 quinomethiote 17109 CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3 3 TCMID_I_35240 itcm_i_24493 24494 beta-heptel 17167 CCCCC=CC=O CCCCC=CC=O 0 TCMID_I_31083 itcm_i_24494 24495 acetosyringone 2478-38-8 17198 CC(=O)C1=CC(=C(C(=C1)OC)O)OC CC(=O)C1=CC(=C(C(=C1)OC)O)OC 1 SMIT02288 TCMID_I_116 | TCMID_I_24781 itcm_i_24495 24496 1-(2-propenyl)-phthalene 17217 C=CCC1=CC=CC2=CC=CC=C21 C=CCC1=CC=CC2=CC=CC=C21 2 TCMID_I_34142 itcm_i_24496 24497 2-methyl-1-hexadecanol 17218 CCCCCCCCCCCCCCC(C)CO CCCCCCCCCCCCCCC(C)CO 0 TCMID_I_36168 itcm_i_24497 24498 2-Ethyl-1,3-dioxolane 17381 CCC1OCCO1 CCC1OCCO1 0 TCMID_I_40279 itcm_i_24498 24499 5,8-DIMETHYLQUINOLINE 17502 CC1=C2C=CC=NC2=C(C=C1)C CC1=C2C=CC=NC2=C(C=C1)C 2 TCMID_I_27865 itcm_i_24499 24500 2-Ethoxybutane 17586 CCC(C)OCC CCC(C)OCC 0 TCMID_I_32788 | TCMID_I_40544 itcm_i_24500 24501 Pentadecane , 4-methyl- 17751 CCCCCCCCCCCC(C)CCC CCCCCCCCCCCC(C)CCC 0 TCMID_I_40545 itcm_i_24501 24502 (s)-(?)-oxypeucedanin 17897 CC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C CC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C 3 TCMID_I_16445 MOL013430 itcm_i_24502 24503 3-methylpentadecane 17899 CCCCCCCCCCCCC(C)CC CCCCCCCCCCCCC(C)CC 0 TCMID_I_26824 | TCMID_I_40546 itcm_i_24503 24504 propoxymethyl-oxirane 18406 CCCOCC1CO1 CCCOCC1CO1 0 TCMID_I_40236 itcm_i_24504 24505 Decyl methacrylate 18510 CCCCCCCCCCOC(=O)C(=C)C CCCCCCCCCCOC(=O)C(=C)C 0 TCMID_I_32801 itcm_i_24505 24506 EthylStearate 18512 CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC 0 TCMID_I_32802 itcm_i_24506 24507 2-methoxyanthraquinone 18646 COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O COC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_27507 itcm_i_24507 24508 zinc carbote 19005 C(=O)([O-])[O-].[Zn+2] C(=O)([O-])[O-].[Zn+2] 0 TCMID_I_24084 itcm_i_24508 24509 methyl(phenyl ethyl)ether 19089 COCCC1=CC=CC=C1 COCCC1=CC=CC=C1 1 TCMID_I_14664 | TCMID_I_25482 itcm_i_24509 24510 physcion anthrone 19132 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)OC 2 TCMID_I_17234 itcm_i_24510 24511 α-ecdysone 19212 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O 0 TCMID_I_39994 | TCMID_I_6677 itcm_i_24511 24512 Triethylene glycol monomethyl ether acetate 19218 CC(=O)OCCOCCOCCOC CC(=O)OCCOCCOCCOC 0 TCMID_I_32293 itcm_i_24512 24513 7-methoxy-3,7-dimethyl-octal 19223 CC(CCCC(C)(C)OC)CC=O CC(CCCC(C)(C)OC)CC=O 0 TCMID_I_29516 itcm_i_24513 24514 n-butylbenzenesulphomide 19241 CCCCNS(=O)(=O)C1=CC=CC=C1 CCCCNS(=O)(=O)C1=CC=CC=C1 1 TCMID_I_27351 itcm_i_24514 24515 isomesityl oxide 19543 CC(=C)CC(=O)C CC(=C)CC(=O)C 0 TCMID_I_11532 itcm_i_24515 24516 1,1,3-Trimethyl-3-phenylindane 19793 CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C 2 TCMID_I_40552 itcm_i_24516 24517 4-o-methylgallic,acid 19829 COC1=CC(=CC(=C1O)O)C(=O)O COC1=CC(=CC(=C1O)O)C(=O)O 1 SMIT19343 TCMID_I_29609 | TCMID_I_40553 itcm_i_24517 24518 methyl vanillate 19844 COC1=C(C=CC(=C1)C(=O)OC)O COC1=C(C=CC(=C1)C(=O)OC)O 1 TCMID_I_14796 | TCMID_I_35044 | TCMID_I_39327 itcm_i_24518 24519 peripalloside 19880 CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O 0 TCMID_I_16924 itcm_i_24519 24520 2-Octanol 20083 CCCCCCC(C)O CCCCCCC(C)O 0 TCMID_I_32827 itcm_i_24520 24521 1-phenyl-2-propyn-1-ol 20155 C#CC(C1=CC=CC=C1)O C#CC(C1=CC=CC=C1)O 1 TCMID_I_35261 itcm_i_24521 24522 deglucocheirotoxin 20341 CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O 0 TCMID_I_4870 | TCMID_I_20380 itcm_i_24522 24523 Cyclohexyl formate 20358 C1CCC(CC1)OC=O C1CCC(CC1)OC=O 0 TCMID_I_32294 itcm_i_24523 24524 Furan, 2-butyl- 20534 CCCCC1=CC=CO1 CCCCC1=CC=CO1 1 TCMID_I_40554 itcm_i_24524 24525 pipecolicacid 20614 C1CCN(C(C1)C(=O)O)N=O C1CCN(C(C1)C(=O)O)N=O 0 TCMID_I_17411 itcm_i_24525 24526 1,1,3-trimethylcyclopentane 20615 CC1CCC(C1)(C)C CC1CCC(C1)(C)C 0 SMIT18042 TCMID_I_21936 itcm_i_24526 24527 4-ethyl-benzaldehyde 20861 CCC1=CC=C(C=C1)C=O CCC1=CC=C(C=C1)C=O 1 TCMID_I_40555 MOL005590 itcm_i_24527 24528 12-methyl tetradecanoic acid methyl ester 21206 CCC(C)CCCCCCCCCCC(=O)OC CCC(C)CCCCCCCCCCC(=O)OC 0 SMIT19377 TCMID_I_31677 itcm_i_24528 24529 12-methyl tetradecanoic acid 21672 CCC(C)CCCCCCCCCCC(=O)O CCC(C)CCCCCCCCCCC(=O)O 0 TCMID_I_31676 itcm_i_24529 24530 mansonone c 21742 CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C 1 TCMID_I_13506 itcm_i_24530 24531 α-The dry-ene 21743 C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N 2 TCMID_I_34856 itcm_i_24531 24532 astone 21784 CC(C)NCC(C1=CC=CC=C1Cl)O.O.Cl CC(C)NCC(C1=CC=CC=C1Cl)O.O.Cl 1 TCMID_I_30631 itcm_i_24532 24533 8-methyl capric acid 21813 CCC(C)CCCCCCC(=O)O CCC(C)CCCCCCC(=O)O 0 TCMID_I_25517 itcm_i_24533 24534 2,4,5-trimethylbenzaldehyde 22013 CC1=CC(=C(C=C1C)C=O)C CC1=CC(=C(C=C1C)C=O)C 1 SMIT18390 TCMID_I_23568 | TCMID_I_40560 itcm_i_24534 24535 1,11 dodecadiene 22170 C=CCCCCCCCCC=C C=CCCCCCCCCC=C 0 TCMID_I_40561 | TCMID_I_40562 itcm_i_24535 24536 strophanthidin-glucoside 22346 C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C=O)O C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C=O)O 0 TCMID_I_20383 itcm_i_24536 24537 2-pentanol 22386 CCCC(C)O CCCC(C)O 0 SMIT18426 TCMID_I_23731 itcm_i_24537 24538 Pentadecane, 7-methyl- 22545 CCCCCCCCC(C)CCCCCC CCCCCCCCC(C)CCCCCC 0 TCMID_I_40564 | TCMID_I_40565 itcm_i_24538 24539 2-dodecanone 22556 CCCCCCCCCCC(=O)C CCCCCCCCCCC(=O)C 0 TCMID_I_27939 itcm_i_24539 24540 spiropentane,butyl 22566 CCCCC1CC12CC2 CCCCC1CC12CC2 0 TCMID_I_40566 itcm_i_24540 24541 n- hexyl salicylate 22629 CCCCCCOC(=O)C1=CC=CC=C1O CCCCCCOC(=O)C1=CC=CC=C1O 1 TCMID_I_34888 itcm_i_24541 24542 Carnegine 22646 CC1C2=CC(=C(C=C2CCN1C)OC)OC CC1C2=CC(=C(C=C2CCN1C)OC)OC 1 TCMID_I_16734 itcm_i_24542 24543 Hot ammonium 22985 [NH4+].[N+](=O)([O-])[O-] [NH4+].[N+](=O)([O-])[O-] 0 TCMID_I_35083 itcm_i_24543 24544 no-2,4-diel 5910-87-2 23203 CCCCC=CC=CC=O CCCCC=CC=CC=O 0 SMIT01953 TCMID_I_23945 | TCMID_I_29546 itcm_i_24544 24545 2-methyl-decane 23415 CCCCCCCCC(C)C CCCCCCCCC(C)C 0 TCMID_I_28452 | TCMID_I_38684 | TCMID_I_40567 itcm_i_24545 24546 16-dehydrostrophanthidin 23417 C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O 0 TCMID_I_4971 itcm_i_24546 24547 3-methoxypyridine 23719 COC1=CN=CC=C1 COC1=CN=CC=C1 1 SMIT19350 TCMID_I_14074 | TCMID_I_31578 itcm_i_24547 24548 psoromicacid 23725 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O 2 TCMID_I_18076 | TCMID_I_31859 itcm_i_24548 24549 2,4-heptanedione 23732 CCCC(=O)CC(=O)C CCCC(=O)CC(=O)C 0 TCMID_I_28283 itcm_i_24549 24550 dimethyl-β-propriothetin 23736 C[S+](C)CCC(=O)[O-] C[S+](C)CCC(=O)[O-] 0 TCMID_I_6399 | TCMID_I_25835 itcm_i_24550 24551 n-formyl-n-deacetylcolchicine 23890 COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O 2 TCMID_I_7900 | TCMID_I_30972 itcm_i_24551 24552 hydrargyrum 23931 [Hg] [Hg] 0 TCMID_I_32892 | TCMID_I_32699 itcm_i_24552 24553 molybdenum 23932 [Mo] [Mo] 0 TCMID_I_32893 itcm_i_24553 24554 By the abundance of mesothelin 23938 [Pd] [Pd] 0 TCMID_I_36755 itcm_i_24554 24555 White acrylic 23954 [Ag] [Ag] 0 TCMID_I_36001 itcm_i_24555 24556 Thorium 23960 [Th] [Th] 0 TCMID_I_32894 itcm_i_24556 24557 cuprum 23978 [Cu] [Cu] 0 TCMID_I_25168 | TCMID_I_24457 itcm_i_24557 24558 vadium 23990 [V] [V] 0 TCMID_I_32895 itcm_i_24558 24559 Zirconium 23995 [Zr] [Zr] 0 TCMID_I_32896 itcm_i_24559 24560 magnesium sulfate 24083 [O-]S(=O)(=O)[O-].[Mg+2] [O-]S(=O)(=O)[O-].[Mg+2] 0 TCMID_I_32898 itcm_i_24560 24561 1,2,3-trimethyl-cyclohexane 24317 C[C@@H]1CCC[C@H](C1C)C C[C@@H]1CCC[C@H](C1C)C 0 TCMID_I_21931 itcm_i_24561 24562 phosphor 24404 P P 0 TCMID_I_24366 itcm_i_24562 24563 TRIMAGNESIUM PHOSPHATE 24439 [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2] [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2] 0 TCMID_I_24109 itcm_i_24563 24564 calcium phosphate 24456 [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2] [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2] 0 SMIT18761 TCMID_I_25060 | TCMID_I_25120 itcm_i_24564 24565 cuso4.5h2o 24463 O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2] O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2] 0 TCMID_I_25096 itcm_i_24565 24566 dihydrocarvone 24473 CC1CCC(CC1=O)C(=C)C CC1CCC(CC1=O)C(=C)C 0 TCMID_I_26846 itcm_i_24566 24567 caso4 24497 [O-]S(=O)(=O)[O-].[Ca+2] [O-]S(=O)(=O)[O-].[Ca+2] 0 TCMID_I_23426 | TCMID_I_23648 | TCMID_I_37449 itcm_i_24567 24568 protobioside 24541 I[Hg] I[Hg] 0 TCMID_I_32905 itcm_i_24568 24569 Lo incense alcohol 24678 CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl 1 TCMID_I_32908 itcm_i_24569 24570 aluminium potassium sulfate 24856 [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+] [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+] 0 TCMID_I_24983 itcm_i_24570 24571 caso4·2h2o 24928 O.O.[O-]S(=O)(=O)[O-].[Ca+2] O.O.[O-]S(=O)(=O)[O-].[Ca+2] 0 TCMID_I_23896 itcm_i_24571 24572 L-rhamnose 25310 C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O 0 TCMID_I_32920 | TCMID_I_37346 | TCMID_I_18724 itcm_i_24572 24573 cerbroside 1 25437 C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O 0 TCMID_I_30758 itcm_i_24573 24574 1-oxide thietane 25747 C1CS(=O)C1 C1CS(=O)C1 0 TCMID_I_34670 itcm_i_24574 24575 6-Methyltridecane 25835 CCCCCCCC(C)CCCCC CCCCCCCC(C)CCCCC 0 TCMID_I_32922 itcm_i_24575 24576 5-methoxybenzofuran 25943 COC1=CC2=C(C=C1)OC=C2 COC1=CC2=C(C=C1)OC=C2 2 TCMID_I_35262 itcm_i_24576 24577 5-ethyl-2-methylheptane 26056 CCC(CC)CCC(C)C CCC(CC)CCC(C)C 0 TCMID_I_7463 itcm_i_24577 24578 Heptane, 2,2,4,6,6-pentamethyl- 26058 CC(CC(C)(C)C)CC(C)(C)C CC(CC(C)(C)C)CC(C)(C)C 0 TCMID_I_40570 | TCMID_I_40571 itcm_i_24578 24579 ethyl-pyrazine 26331 CCC1=NC=CN=C1 CCC1=NC=CN=C1 1 TCMID_I_28845 | TCMID_I_32925 | TCMID_I_40572 itcm_i_24579 24580 Pyrazine, 2- ethyl- 6- methyl- 26332 CCC1=NC(=CN=C1)C CCC1=NC(=CN=C1)C 1 TCMID_I_40573 itcm_i_24580 24581 Epoxylilol 26396 CC1(C(CCC(O1)(C)C=C)O)C CC1(C(CCC(O1)(C)C=C)O)C 0 TCMID_I_39880 | TCMID_I_40574 itcm_i_24581 24582 chrysanthemumol I 26620 CC(=CC1C(C1(C)C)C(=O)Cl)C CC(=CC1C(C1(C)C)C(=O)Cl)C 0 TCMID_I_39735 itcm_i_24582 24583 7-methyl juglone 26905 CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O 1 TCMID_I_14533 itcm_i_24583 24584 3- methyl- 4- heptanone 27470 CCCC(=O)C(C)CC CCCC(=O)C(C)CC 0 TCMID_I_39873 itcm_i_24584 24585 (1s,3s)-(+)-m-menthan 27938 CC1CCCC(C1)C(C)C CC1CCCC(C1)C(C)C 0 TCMID_I_31505 itcm_i_24585 24586 N-Aminopyrrolidine 27946 C1CCN(C1)N C1CCN(C1)N 0 TCMID_I_38857 itcm_i_24586 24587 3-Hydroxycarbofuran 27975 CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C 1 TCMID_I_38221 itcm_i_24587 24588 3-ethyl-2,3-dimethyl-pentane 28027 CCC(C)(CC)C(C)C CCC(C)(CC)C(C)C 0 TCMID_I_7433 itcm_i_24588 24589 ethyl p-hydroxyphenylacetate 28310 CCOC(=O)CC1=CC=C(C=C1)O CCOC(=O)CC1=CC=C(C=C1)O 1 TCMID_I_35055 itcm_i_24589 24590 2,6-dimethyl undecane 28453 CCCCCC(C)CCCC(C)C CCCCCC(C)CCCC(C)C 0 TCMID_I_40577 itcm_i_24590 24591 3,7-dimethyldecane 28468 CCCC(C)CCCC(C)CC CCCC(C)CCCC(C)CC 0 TCMID_I_40578 itcm_i_24591 24592 5,5-Dimethylundecane 28472 CCCCCCC(C)(C)CCCC CCCCCCC(C)(C)CCCC 0 TCMID_I_40579 itcm_i_24592 24593 2,4-dimethyl-undecane 28476 CCCCCCCC(C)CC(C)C CCCCCCCC(C)CC(C)C 0 TCMID_I_6420 itcm_i_24593 24594 2,4-dihydroxy-1,4-benzoxazin-3-one 28495 C1=CC=C2C(=C1)N(C(=O)C(O2)O)O C1=CC=C2C(=C1)N(C(=O)C(O2)O)O 1 TCMID_I_5764 itcm_i_24594 24595 2,3,5- three methyl-6-Ethylpyrazine 28518 CCC1=NC(=C(N=C1C)C)C CCC1=NC(=C(N=C1C)C)C 1 TCMID_I_41494 itcm_i_24595 24596 5-methoxy-2-pentanone 28540 CC(=O)CCCOC CC(=O)CCCOC 0 TCMID_I_40237 itcm_i_24596 24597 diospyrol 28681 CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)O)O CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)O)O 4 TCMID_I_6459 | TCMID_I_38716 itcm_i_24597 24598 1-Butoxypentane 29161 CCCCCOCCCC CCCCCOCCCC 0 TCMID_I_32295 itcm_i_24598 24599 cyanidine-3-rutinoside 29231 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] 3 TCMID_I_23689 itcm_i_24599 24600 tetradecyl-oxirane 29251 CCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCC(=O)C 0 TCMID_I_28906 itcm_i_24600 24601 tetradecyliodide 29507 CCCCCCCCCCCCCCI CCCCCCCCCCCCCCI 0 TCMID_I_43310 itcm_i_24601 24602 2-Methoxy-1,3-dioxolane 29744 COC1OCCO1 COC1OCCO1 0 TCMID_I_40283 itcm_i_24602 24603 dianhydromannitol 29853 C=C(C(C(C(=C)O)O)O)O C=C(C(C(C(=C)O)O)O)O 0 TCMID_I_32949 itcm_i_24603 24604 3, 5,5-trimethyl-1, 4-cyclohexadione 30181 CC1CC(=O)CC(C1=O)(C)C CC1CC(=O)CC(C1=O)(C)C 0 TCMID_I_40582 itcm_i_24604 24605 1-Ethoxy-1-propoxyethane 30220 CCCOC(C)OCC CCCOC(C)OCC 0 TCMID_I_40276 itcm_i_24605 24606 lavandulylacetate 30247 CC(=CCC(COC(=O)C)C(=C)C)C CC(=CCC(COC(=O)C)C(=C)C)C 0 TCMID_I_32955 itcm_i_24606 24607 3-methyl-2-(5H)- furanone 30945 CC1=CCOC1=O CC1=CCOC1=O 0 TCMID_I_35782 itcm_i_24607 24608 2-methyl-2-Hepten-4-one 31138 CCCC(=O)C=C(C)C CCCC(=O)C=C(C)C 0 TCMID_I_36733 itcm_i_24608 24609 Propanoic acid, 2-phenylethyl ester 31225 CCC(=O)OCCC1=CC=CC=C1 CCC(=O)OCCC1=CC=CC=C1 1 TCMID_I_40584 itcm_i_24609 24610 2-ethyl-hexal 31241 CCCCC(CC)C=O CCCCC(CC)C=O 0 TCMID_I_37591 itcm_i_24610 24611 2-methyl-pental 31245 CCCC(C)C=O CCCC(C)C=O 0 TCMID_I_37667 itcm_i_24611 24612 octadecanoic acid ,butyl ester 31278 CCCCCCCCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCCCCCCCC(=O)OCCCC 0 TCMID_I_40589 itcm_i_24612 24613 2,2-Diethoxypropane 31361 CCOC(C)(C)OCC CCOC(C)(C)OCC 0 TCMID_I_40591 itcm_i_24613 24614 ursodeoxycholic acid, udca 31401 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_23676 | TCMID_I_22253 | TCMID_I_23036 itcm_i_24614 24615 2,6-bis(1,1-dimethylethyl)phenol 31405 CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O 1 TCMID_I_29266 MOL001895 itcm_i_24615 24616 β-rcotine 31411 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 TCMID_I_15259 | TCMID_I_25440 MOL009327 itcm_i_24616 24617 gok mesothelin 31412 C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O 6 TCMID_I_43253 itcm_i_24617 24618 (?)-β-pinone 32735 CC1(C2CCC(=O)C1C2)C CC1(C2CCC(=O)C1C2)C 0 TCMID_I_17394 | TCMID_I_15697 itcm_i_24618 24619 Aporphin 33131 C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC.[Cl-] C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC.[Cl-] 2 TCMID_I_32984 itcm_i_24619 24620 oleic,acid 33604 CCCCCCCCCC=CCCCCCCC(=O)O CCCCCCCCCC=CCCCCCCC(=O)O 0 TCMID_I_30051 itcm_i_24620 24621 2- tetradecene 33650 CCCCCCCCCCCC=CC CCCCCCCCCCCC=CC 0 TCMID_I_34318 | TCMID_I_28639 itcm_i_24621 24622 dihydrocyperaquinone 33771 CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C(C)C)C3 CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C(C)C)C3 1 TCMID_I_5578 itcm_i_24622 24623 6-n-pentyl-α-pyrone 33960 CCCCCC1=CC=CC(=O)O1 CCCCCC1=CC=CC(=O)O1 1 TCMID_I_16884 itcm_i_24623 24624 4-ethyl-2-methyl-phenol 34857 CCC1=CC(=C(C=C1)O)C CCC1=CC(=C(C=C1)O)C 1 TCMID_I_34735 itcm_i_24624 24625 1,3,5-trimethylcyclohexane 35364 CC1CC(CC(C1)C)C CC1CC(CC(C1)C)C 0 TCMID_I_21932 itcm_i_24625 24626 1-methyl-ethylcyclohexane 35411 CCC1(CCCCC1)C CCC1(CCCCC1)C 0 TCMID_I_33891 itcm_i_24626 24627 2-Heptanol,3-methyl 35784 CCCCC(C)C(C)O CCCCC(C)C(C)O 0 TCMID_I_40601 itcm_i_24627 24628 4-vinylsyringol 35960 COC1=CC(=CC(=C1O)OC)C=C COC1=CC(=CC(=C1O)OC)C=C 1 TCMID_I_28470 itcm_i_24628 24629 stephonine 36123 C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O 2 TCMID_I_25256 itcm_i_24629 24630 1-(3,4,5-trimethoxyphenyl)-1'S,2'-ethanediol 36586 CC(=O)C1=CC(=C(C(=C1)O)O)O CC(=O)C1=CC(=C(C(=C1)O)O)O 1 TCMID_I_42497 itcm_i_24630 24631 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 37246 CC1=C(C(=O)CC(C1=O)(C)C)O CC1=C(C(=O)CC(C1=O)(C)C)O 0 TCMID_I_10806 itcm_i_24631 24632 deacetyloleandrin 37401 CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O 0 TCMID_I_4757 itcm_i_24632 24633 fagaronine 40305 C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC 4 TCMID_I_7703 itcm_i_24633 24634 1-(2-Butoxyethoxy)ethanol 41088 CCCCOCCOC(C)O CCCCOCCOC(C)O 0 TCMID_I_34355 itcm_i_24634 24635 Eicosane, 10-methyl 41208 CCCCCCCCCCC(C)CCCCCCCCC CCCCCCCCCCC(C)CCCCCCCCC 0 TCMID_I_40603 itcm_i_24635 24636 2, 2-Dimethyl-3, 5-decadiyne 41514 CCCCC#CC#CC(C)(C)C CCCCC#CC#CC(C)(C)C 0 TCMID_I_40606 itcm_i_24636 24637 3,4,5-trimethyl-2-Cyclopenten-1-one 41520 CC1C(C(=O)C=C1C)C CC1C(C(=O)C=C1C)C 0 TCMID_I_40607 itcm_i_24637 24638 3,4-diethylbiphenyl 43551 CCC1=C(C=C(C=C1)C2=CC=CC=C2)CC CCC1=C(C=C(C=C1)C2=CC=CC=C2)CC 2 TCMID_I_40608 itcm_i_24638 24639 deoxyschizandrin 43595 CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC 2 TCMID_I_5212 | TCMID_I_43139 | TCMID_I_27216 itcm_i_24639 24640 triacanthine 45070 CC(=CCN1C=NC(=C2C1=NC=N2)N)C CC(=CCN1C=NC(=C2C1=NC=N2)N)C 0 TCMID_I_21495 MOL012997 itcm_i_24640 24641 isosalsoline 46697 CC1C2=CC(=C(C=C2CCN1)OC)O CC1C2=CC(=C(C=C2CCN1)OC)O 1 TCMID_I_33115 itcm_i_24641 24642 labriformine 47925 C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]4C[C@H]5CCC6C([C@]5(C[C@H]4O3)C)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2)O C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]4C[C@H]5CCC6C([C@]5(C[C@H]4O3)C)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2)O 0 TCMID_I_12417 itcm_i_24642 24643 forskolin 47936 CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O 0 TCMID_I_30974 | TCMID_I_3915 itcm_i_24643 24644 3,7-dimethyl-8-hydroxy-6-methoxyisochroman 50969 CC1CC2=CC(=C(C(=C2CO1)O)C)OC CC1CC2=CC(=C(C(=C2CO1)O)C)OC 1 TCMID_I_6361 itcm_i_24644 24645 thalicmine 52499 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)OC 2 TCMID_I_21225 itcm_i_24645 24646 lovastatin 53232 CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C 0 TCMID_I_33256 itcm_i_24646 24647 9-hydroxyvelleral 57146 C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O 0 TCMID_I_10821 itcm_i_24647 24648 2,6-dimethyl-5-heptel 61016 CC(CCC=C(C)C)C=O CC(CCC=C(C)C)C=O 0 TCMID_I_40609 itcm_i_24648 24649 2-methyl Undecal 61031 CCCCCCCCCC(C)C=O CCCCCCCCCC(C)C=O 0 TCMID_I_36553 itcm_i_24649 24650 bicyclo[3.1.1]hept-3-en-2-ol,4,6,6-trimethyl- 61126 CC1=CC(C2CC1C2(C)C)O CC1=CC(C2CC1C2(C)C)O 0 TCMID_I_40612 | TCMID_I_22382 itcm_i_24650 24651 Ethyl fenugreek lactone 61199 CCC1C(=C(C(=O)O1)O)C CCC1C(=C(C(=O)O1)O)C 0 TCMID_I_36536 itcm_i_24651 24652 3-methyl-1,2-cyclopentanedione 61209 CC1CCC(=O)C1=O CC1CCC(=O)C1=O 0 TCMID_I_40613 itcm_i_24652 24653 Nerol oxide 61275 CC1=CCOC(C1)C=C(C)C CC1=CCOC(C1)C=C(C)C 0 TCMID_I_33371 | TCMID_I_40614 itcm_i_24653 24654 methyl citronellate 61290 CC(CCC=C(C)C)CC(=O)OC CC(CCC=C(C)C)CC(=O)OC 0 TCMID_I_26816 itcm_i_24654 24655 (Z)-3-Hexen- l-ol 61370 CC=CCCCO CC=CCCCO 0 TCMID_I_37971 | TCMID_I_37974 itcm_i_24655 24656 Methoxybenzyl propiote 61417 CCC(=O)OCC1=CC=C(C=C1)OC CCC(=O)OCC1=CC=C(C=C1)OC 1 TCMID_I_33376 itcm_i_24656 24657 aluminium silicate 61537 [O-][Si]([O-])([O-])[O-].[+].[Al+3] [O-][Si]([O-])([O-])[O-].[+].[Al+3] 0 TCMID_I_24341 itcm_i_24657 24658 Furan, 2- methyl- 61657 CC1=CC=C(O1)SC CC1=CC=C(O1)SC 1 TCMID_I_41931 itcm_i_24658 24659 (Ethylanthranilate)Benzene,1-methyl-4-(1-methylethylidene) 61980 CCNC1=CC=CC=C1C(=O)OCC CCNC1=CC=CC=C1C(=O)OCC 1 TCMID_I_42903 itcm_i_24659 24660 ammonium glycyrrhizite 62074 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N 0 TCMID_I_40617 | TCMID_I_23259 itcm_i_24660 24661 vinyl decanoate 62140 CCCCCCCCCC(=O)OC=C CCCCCCCCCC(=O)OC=C 0 TCMID_I_33381 itcm_i_24661 24662 styralyl acetate 62341 CC(C1=CC=CC=C1)OC(=O)C CC(C1=CC=CC=C1)OC(=O)C 1 TCMID_I_38027 itcm_i_24662 24663 mercuric sulfide 62402 S=[Hg] S=[Hg] 0 TCMID_I_24272 itcm_i_24663 24664 Ethyl 3-hydroxybutyrate 62572 CCOC(=O)CC(C)O CCOC(=O)CC(C)O 0 TCMID_I_39179 itcm_i_24664 24665 2so4.10h2o 62649 O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[+].[+] O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[+].[+] 0 TCMID_I_23634 itcm_i_24665 24666 4,(3h)-quizolinone 63112 C1=CC=C2C(=C1)C(=O)N=CN2 C1=CC=C2C(=C1)C(=O)N=CN2 2 TCMID_I_29611 MOL001764 itcm_i_24666 24667 arborine 63123 CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3 CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3 3 TCMID_I_1613 itcm_i_24667 24668 3,4,5-trimethoxydihydrocinmicacid 64860 COC1=CC(=CC(=C1OC)OC)CCC(=O)O COC1=CC(=CC(=C1OC)OC)CCC(=O)O 1 TCMID_I_21891 itcm_i_24668 24669 1-O-methyl-α-D-cymadropyranoside 64947 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_39253 itcm_i_24669 24670 3-methylhistidine 64969 CN1C=NC=C1C[C@@H](C(=O)O)N CN1C=NC=C1C[C@@H](C(=O)O)N 1 TCMID_I_14482 itcm_i_24670 24671 epicatechin-3-gallate 65056 C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 TCMID_I_33478 MOL005467 itcm_i_24671 24672 cephalin 65109 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_24372 itcm_i_24672 24673 sanguisorba,officilis-3 65126 CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O 1 TCMID_I_28755 | TCMID_I_29633 | TCMID_I_35865 itcm_i_24673 24674 xanthyletin 65188 CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C 2 TCMID_I_22765 itcm_i_24674 24675 2-sulfobenzoic anhydride 65729 C1=CC=C2C(=C1)C(=O)OS2(=O)=O C1=CC=C2C(=C1)C(=O)OS2(=O)=O 1 TCMID_I_33490 itcm_i_24675 24676 celosiaol 65790 COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2 COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2 1 TCMID_I_23681 itcm_i_24676 24677 2-methyl-1-undecanol 66341 CCCCCCCCCC(C)CO CCCCCCCCCC(C)CO 0 TCMID_I_34652 itcm_i_24677 24678 cytidylicacid b 66535 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O 1 TCMID_I_4592 | TCMID_I_26053 itcm_i_24678 24679 xanthoxylin 66654 CC(=O)C1=C(C=C(C=C1OC)OC)O CC(=O)C1=C(C=C(C=C1OC)OC)O 1 SMIT18237 TCMID_I_22762 | TCMID_I_2602 itcm_i_24679 24680 hexadecanoic acid,2-methylpropyl ester 66967 CCCCCCCCCCCCCCCC(=O)OCC(C)C CCCCCCCCCCCCCCCC(=O)OCC(C)C 0 TCMID_I_40622 itcm_i_24680 24681 p-benzoic acid 67022 C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O 3 TCMID_I_39818 | TCMID_I_39820 itcm_i_24681 24682 anthraquinone-2-carboxylic acid 67030 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O 2 TCMID_I_27506 itcm_i_24682 24683 1, 2,4-Trimethoxybenzene 67284 COC1=CC(=C(C=C1)OC)OC COC1=CC(=C(C=C1)OC)OC 1 TCMID_I_40623 itcm_i_24683 24684 2,4-diaminopyrimidine 67431 C1=CN=C(N=C1N)N C1=CN=C(N=C1N)N 1 TCMID_I_40624 itcm_i_24684 24685 2,1-benzisoxazole 67498 C1=CC2=CON=C2C=C1 C1=CC2=CON=C2C=C1 2 TCMID_I_40625 itcm_i_24685 24686 Orsellinic acid 68072 CC1=CC(=CC(=C1C(=O)O)O)O CC1=CC(=CC(=C1C(=O)O)O)O 1 TCMID_I_33509 itcm_i_24686 24687 5-hydroxyflavone 68112 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O 3 TCMID_I_37084 itcm_i_24687 24688 pyromeconicacid 68129 C1=COC=C(C1=O)O C1=COC=C(C1=O)O 1 TCMID_I_18257 | TCMID_I_31869 itcm_i_24688 24689 l-djenkolicacid 68134 C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N 0 TCMID_I_6532 itcm_i_24689 24690 5-hydroxy-4-oxopyran-2-carboxylic acid 68139 C1=C(OC=C(C1=O)O)C(=O)O C1=C(OC=C(C1=O)O)C(=O)O 1 TCMID_I_37447 itcm_i_24690 24691 nor-ψ-tropine 68147 C1CC2CC(CC1N2)O C1CC2CC(CC1N2)O 0 TCMID_I_15803 | TCMID_I_27274 itcm_i_24691 24692 flindersiamine 68221 COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC 3 TCMID_I_7828 itcm_i_24692 24693 flindersine 68230 CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C 2 TCMID_I_7829 itcm_i_24693 24694 vetivazulene 68253 CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C 0 TCMID_I_22423 itcm_i_24694 24695 meconine 68437 COC1=C(C2=C(COC2=O)C=C1)OC COC1=C(C2=C(COC2=O)C=C1)OC 1 TCMID_I_13626 itcm_i_24695 24696 Methyl acetylsalicylate 68484 CC(=O)OC1=CC=CC=C1C(=O)OC CC(=O)OC1=CC=CC=C1C(=O)OC 1 TCMID_I_35257 itcm_i_24696 24697 suberosin 581-31-7 68486 CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C 2 SMIT00619 TCMID_I_23089 itcm_i_24697 24698 17alpha-estradiol 68570 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O 1 TCMID_I_23055 | TCMID_I_25760 itcm_i_24698 24699 wuweizi alcohol b 68781 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 2 TCMID_I_32231 | TCMID_I_33519 itcm_i_24699 24700 Tritetracontan 68959 CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_33522 itcm_i_24700 24701 2,4-dimethoxybenzaldehyde 69175 COC1=CC(=C(C=C1)C=O)OC COC1=CC(=C(C=C1)C=O)OC 1 TCMID_I_25855 itcm_i_24701 24702 ethyl nicotite 69188 CCOC(=O)C1=CN=CC=C1 CCOC(=O)C1=CN=CC=C1 1 TCMID_I_26604 itcm_i_24702 24703 5-methyl hydantoin 69217 CN1CC(=O)NC1=O CN1CC(=O)NC1=O 0 TCMID_I_31638 itcm_i_24703 24704 5-hydroxyisophthalicacid 69257 C1=C(C=C(C=C1C(=O)O)O)C(=O)O C1=C(C=C(C=C1C(=O)O)O)C(=O)O 1 TCMID_I_10251 | TCMID_I_31207 itcm_i_24704 24705 1,3,5-trimethoxybenzene 69301 COC1=CC(=CC(=C1)OC)OC COC1=CC(=CC(=C1)OC)OC 1 TCMID_I_26413 itcm_i_24705 24706 3-methylphenylisocyate 69303 CC1=CC(=CC=C1)N=C=O CC1=CC(=CC=C1)N=C=O 1 TCMID_I_35260 itcm_i_24706 24707 tricaprine 69310 CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC 0 TCMID_I_37600 itcm_i_24707 24708 1,4-bis-benzyloxy-benzene 69315 C1=CC=C(C=C1)COC2=CC=C(C=C2)OCC3=CC=CC=C3 C1=CC=C(C=C1)COC2=CC=C(C=C2)OCC3=CC=CC=C3 3 TCMID_I_2436 itcm_i_24708 24709 Palmitic anhydride 69339 CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_33525 itcm_i_24709 24710 allylcarbinol 69389 C=CCCO C=CCCO 0 TCMID_I_943 itcm_i_24710 24711 rose furan 69438 C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[+].[+] C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[+].[+] 3 TCMID_I_27347 itcm_i_24711 24712 n-Tetradecamide 69492 CCCCCCCCCCCCCC(=O)N CCCCCCCCCCCCCC(=O)N 0 TCMID_I_39139 MOL007256 itcm_i_24712 24713 Tau 69520 CN1C=NC=C1CCN CN1C=NC=C1CCN 1 TCMID_I_33528 itcm_i_24713 24714 m-xylohydroquinone 69560 CC1=CC(=CC(=C1O)C)O CC1=CC(=CC(=C1O)C)O 1 TCMID_I_22799 itcm_i_24714 24715 ethenyl hexadecanoate 69658 CCCCCCCCCCCCCCCC(=O)OC=C CCCCCCCCCCCCCCCC(=O)OC=C 0 TCMID_I_40632 itcm_i_24715 24716 2-hydroxy-5-methoxyacetophenone 705-15-7 69714 CC(=O)C1=C(C=CC(=C1)OC)O CC(=O)C1=C(C=CC(=C1)OC)O 1 SMIT01891 TCMID_I_23788 itcm_i_24716 24717 allylthiocyate 69816 C=CCSC#N C=CCSC#N 0 TCMID_I_956 itcm_i_24717 24718 1-dodecyne 69821 CCCCCCCCCCC#C CCCCCCCCCCC#C 0 TCMID_I_27927 itcm_i_24718 24719 iso-vanillic,acid 70140 COC1=CC=CC(=C1O)C(=O)O COC1=CC=CC(=C1O)C(=O)O 1 TCMID_I_27857 itcm_i_24719 24720 N, N- dimethyl methanesulfomide 70191 CN(C)S(=O)(=O)C CN(C)S(=O)(=O)C 0 TCMID_I_40636 itcm_i_24720 24721 salicylamine 70267 C1=CC=C(C(=C1)CN)O C1=CC=C(C(=C1)CN)O 1 TCMID_I_19171 itcm_i_24721 24722 2-hydroxy-5-picoline 70482 CC1=CNC(=O)C=C1 CC1=CNC(=O)C=C1 1 TCMID_I_35271 itcm_i_24722 24723 Cyclohexanone,2-(1-methylethyl)- 70490 CC(C)C1CCCCC1=O CC(C)C1CCCCC1=O 0 TCMID_I_40639 itcm_i_24723 24724 2-butylacrolein 70612 CCCCC(=C)C=O CCCCC(=C)C=O 0 TCMID_I_35220 itcm_i_24724 24725 imidazolylpropionicacid 70630 C1=C(NC=N1)CCC(=O)O C1=C(NC=N1)CCC(=O)O 1 TCMID_I_10997 | TCMID_I_31306 itcm_i_24725 24726 isopropenyl toluene b 70759 CC1=CC(=CC=C1)C(=C)C CC1=CC(=CC=C1)C(=C)C 1 TCMID_I_31368 itcm_i_24726 24727 methyl,gerate 70917 CC(=CCCC(=CC(=O)OC)C)C CC(=CCCC(=CC(=O)OC)C)C 0 TCMID_I_28329 itcm_i_24727 24728 respectively 71487 CNC(=O)OCC(=C)COC(=O)NC.C=CN1CCCC1=O CNC(=O)OCC(=C)COC(=O)NC.C=CN1CCCC1=O 0 TCMID_I_36013 itcm_i_24728 24729 2-phenylquinoline 71545 C1=CC=C(C=C1)C2=NC3=CC=CC=C3C=C2 C1=CC=C(C=C1)C2=NC3=CC=CC=C3C=C2 3 TCMID_I_17121 itcm_i_24729 24730 7-methyladenine 71593 CN1C=NC2=NC=NC(=C21)N CN1C=NC2=NC=NC(=C21)N 2 TCMID_I_35270 itcm_i_24730 24731 alliise 72041 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3OC(=O)C)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4OC(=O)C)O)OC)CO)CO)CO)CO)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3OC(=O)C)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4OC(=O)C)O)OC)CO)CO)CO)CO)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O 0 TCMID_I_34843 itcm_i_24731 24732 piperamine 72075 CN1CCC(CC1)N(CC2=CC=CC=C2)C3=CC=CC=C3 CN1CCC(CC1)N(CC2=CC=CC=C2)C3=CC=CC=C3 2 SMIT17242 TCMID_I_17424 itcm_i_24732 24733 rauniticine 72338 C[C@@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 C[C@@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 2 TCMID_I_18538 itcm_i_24733 24734 rciclasine 72376 C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O 1 TCMID_I_33564 | TCMID_I_13232 itcm_i_24734 24735 Anolign B 72388 C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O 2 TCMID_I_33565 itcm_i_24735 24736 hemslonin b 72421 C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O 0 TCMID_I_9357 itcm_i_24736 24737 daphnodorin b 72427 C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O 5 TCMID_I_4650 itcm_i_24737 24738 onychin 72584 CC1=C2C(=NC=C1)C3=CC=CC=C3C2=O CC1=C2C(=NC=C1)C3=CC=CC=C3C2=O 2 TCMID_I_16112 itcm_i_24738 24739 α-lapachone 72732 CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C 1 TCMID_I_12497 | TCMID_I_31418 itcm_i_24739 24740 phaeantharine 73053 C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=[N+](C=CC6=CC(=C(C=C65)OC)OC)C)OC 6 TCMID_I_17025 itcm_i_24740 24741 skyrin 73071 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O 4 TCMID_I_19994 itcm_i_24741 24742 sculponeatin d 73075 CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C 0 TCMID_I_19562 itcm_i_24742 24743 bruceoside c 73122 CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)OC(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT14507 TCMID_I_2677 itcm_i_24743 24744 aridanin 73146 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O 0 TCMID_I_36090 itcm_i_24744 24745 tingenin 73147 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)([C@@H](C1=O)O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)([C@@H](C1=O)O)C 0 TCMID_I_33573 | TCMID_I_21380 itcm_i_24745 24746 lobaricacid 73157 CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O 2 TCMID_I_12930 itcm_i_24746 24747 pinobaksin 73202 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O 2 TCMID_I_26753 | TCMID_I_17385 itcm_i_24747 24748 N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid 73243 C(CO)N(CCO)CCS(=O)(=O)O C(CO)N(CCO)CCS(=O)(=O)O 0 TCMID_I_40642 itcm_i_24748 24749 p-digalloyl acid 73289 C1=C(C=C(C(=C1O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)C(=O)O 2 TCMID_I_5511 itcm_i_24749 24750 jacaranone 73307 COC(=O)CC1(C=CC(=O)C=C1)O COC(=O)CC1(C=CC(=O)C=C1)O 0 TCMID_I_11804 itcm_i_24750 24751 octalupine 73404 C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O 0 SMIT16969 TCMID_I_15962 itcm_i_24751 24752 palmatine hydrochloride 73442 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-] COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-] 3 TCMID_I_40643 | TCMID_I_40644 itcm_i_24752 24753 uvaretin 73447 COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3 COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3 3 TCMID_I_22274 itcm_i_24753 24754 pintifolin A 73465 CC1=CC(=O)C[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C CC1=CC(=O)C[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C 0 TCMID_I_39910 itcm_i_24754 24755 1-methyl-1, 2, 3, 4-tetrahydro-β-carboline-3-carboxylic acid 73530 CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 2 TCMID_I_40645 itcm_i_24755 24756 (+)-catechin-6-c-beta-d-glucopyranoside 73533 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O 2 TCMID_I_28513 itcm_i_24756 24757 mandelamide 73558 C1=CC=C(C=C1)C(C(=O)N)O C1=CC=C(C=C1)C(C(=O)N)O 1 TCMID_I_40646 itcm_i_24757 24758 (s)-sakuranetin 73571 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O 2 TCMID_I_19159 | TCMID_I_19157 itcm_i_24758 24759 neotenone 73603 COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2 COC1=CC2=C(C=C1C3COC4=C(C3=O)C=C5C=COC5=C4)OCO2 3 TCMID_I_15453 itcm_i_24759 24760 deidaclin 73604 C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_4987 itcm_i_24760 24761 isoneorautenol 73649 CC1(C=CC2=CC3=C(C=C2O1)OC4C3COC5=C4C=CC(=C5)O)C CC1(C=CC2=CC3=C(C=C2O1)OC4C3COC5=C4C=CC(=C5)O)C 2 TCMID_I_33580 itcm_i_24761 24762 1-ethenyl-4-methoxy-benzene 73690 CCC1=CC=C(C=C1)OC CCC1=CC=C(C=C1)OC 1 TCMID_I_43134 itcm_i_24762 24763 2- phthalene methanol 74128 C1=CC=C2C=C(C=CC2=C1)CO C1=CC=C2C=C(C=CC2=C1)CO 2 TCMID_I_33582 itcm_i_24763 24764 2-n-propylquinoline 74166 CCCC1=NC2=CC=CC=C2C=C1 CCCC1=NC2=CC=CC=C2C=C1 2 TCMID_I_17926 itcm_i_24764 24765 2-methoxy-Pyridine 74201 COC1=CC=CC=N1 COC1=CC=CC=N1 1 TCMID_I_36734 itcm_i_24765 24766 dioctadecylsulfide 74609 CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC 0 TCMID_I_34639 itcm_i_24766 24767 2-(4-methoxyphenoxy)acetic acid 74649 COC1=CC=C(C=C1)OCC(=O)O COC1=CC=C(C=C1)OCC(=O)O 1 TCMID_I_40647 itcm_i_24767 24768 5-Hydroxybenzoic acid 74709 COC1=CC(=CC(=C1OC)O)C(=O)O COC1=CC(=CC(=C1OC)O)C(=O)O 1 TCMID_I_34055 itcm_i_24768 24769 9-Vaccenic Acid 74738 CCCCCCC=CCCCCCCCCCC(=O)OC CCCCCCC=CCCCCCCCCCC(=O)OC 0 TCMID_I_35166 itcm_i_24769 24770 Valeric anhydride 74959 CCCCC(=O)OC(=O)CCCC CCCCC(=O)OC(=O)CCCC 0 TCMID_I_33591 itcm_i_24770 24771 allylcyclohexane 75027 C=CCC1CCCCC1 C=CCC1CCCCC1 0 TCMID_I_40648 itcm_i_24771 24772 vinyl laurate 75069 CCCCCCCCCCCC(=O)OC=C CCCCCCCCCCCC(=O)OC=C 0 TCMID_I_33593 itcm_i_24772 24773 Dicetyl phosphate 75143 CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC 0 TCMID_I_33594 itcm_i_24773 24774 4-methoxysalicylic acid 75231 COC1=CC(=C(C=C1)C(=O)O)O COC1=CC(=C(C=C1)C(=O)O)O 1 TCMID_I_33595 | TCMID_I_35170 itcm_i_24774 24775 eicosandioicacid 75502 C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O 0 TCMID_I_6718 | TCMID_I_30937 itcm_i_24775 24776 N- methyl-octadecylamine 75539 CCCCCCCCCCCCCCCCCCNC CCCCCCCCCCCCCCCCCCNC 0 TCMID_I_35136 itcm_i_24776 24777 Benzofulvene 75581 C=C1C=CC2=CC=CC=C12 C=C1C=CC2=CC=CC=C12 1 TCMID_I_39184 itcm_i_24777 24778 ethyl orsellite 75653 CCOC(=O)C1=C(C=C(C=C1C)O)O CCOC(=O)C1=C(C=C(C=C1C)O)O 1 TCMID_I_36842 | TCMID_I_40650 itcm_i_24778 24779 hexahydrobenzoyl chloride 75938 C1CCC(CC1)C(=O)Cl C1CCC(CC1)C(=O)Cl 0 TCMID_I_40651 itcm_i_24779 24780 undecanoic,acid,methyl,ester 75942 CC(C)CCCCCCCCC(=O)O CC(C)CCCCCCCCC(=O)O 0 TCMID_I_29721 itcm_i_24780 24781 2,4-bis(1-methyl-1-phenylethyl)phenol 76013 CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)(C)C3=CC=CC=C3 CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)(C)C3=CC=CC=C3 3 TCMID_I_40652 itcm_i_24781 24782 Cyclobutanol 76218 C1CC(C1)O C1CC(C1)O 0 TCMID_I_33601 itcm_i_24782 24783 eucalyptin 76573 CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)OC)O CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)OC)O 3 SMIT15345 TCMID_I_7479 itcm_i_24783 24784 alkylresorcinol a 76617 CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_911 | TCMID_I_35721 itcm_i_24784 24785 moroxydine hydrochloride 76621 C1COCCN1C(=N)N=C(N)N.Cl C1COCCN1C(=N)N=C(N)N.Cl 0 TCMID_I_24625 itcm_i_24785 24786 methyl orsellite 76658 CC1=CC(=CC(=C1C(=O)OC)O)O CC1=CC(=CC(=C1C(=O)OC)O)O 1 TCMID_I_14631 itcm_i_24786 24787 thioaceticanhydride 76708 CC(=O)SC(=O)C CC(=O)SC(=O)C 0 TCMID_I_21316 itcm_i_24787 24788 cyclotetradecan-1-one 77153 C1CCCCCCC(=O)CCCCCC1 C1CCCCCCC(=O)CCCCCC1 0 TCMID_I_4536 itcm_i_24788 24789 cyclooctanemethanol 77196 C1CCCC(CCC1)CO C1CCCC(CCC1)CO 0 TCMID_I_33608 itcm_i_24789 24790 1-methylcycloheptanol 77376 CC1(CCCCCC1)O CC1(CCCCCC1)O 0 TCMID_I_40240 itcm_i_24790 24791 3,4,5-trimethoxy-benzyl alcohol 77449 COC1=CC(=CC(=C1OC)OC)CO COC1=CC(=CC(=C1OC)OC)CO 1 TCMID_I_21881 itcm_i_24791 24792 3-cyclohexen-1-one 4096-34-8 77727 C1CC(=O)CC=C1 C1CC(=O)CC=C1 0 SMIT02167 TCMID_I_24515 itcm_i_24792 24793 Methyl 3-cyanopropiote 77749 COC(=O)CCC#N COC(=O)CCC#N 0 TCMID_I_33616 itcm_i_24793 24794 1-methl-2-(1-methylethyl)-benzene 77784 CC1=CC(=C(C=C1)C)C(C)C CC1=CC(=C(C=C1)C)C(C)C 1 TCMID_I_43120 itcm_i_24794 24795 ethenylpyrazine 77840 C=CC1=NC=CN=C1 C=CC1=NC=CN=C1 1 TCMID_I_33617 itcm_i_24795 24796 2-methoxy-4-propenyl phenol 78135 COC1=C(C=CC(=C1)C#N)O COC1=C(C=CC(=C1)C#N)O 1 TCMID_I_31575 itcm_i_24796 24797 carene-4 78249 CC1=C[C@H]2[C@H](C2(C)C)CC1 CC1=C[C@H]2[C@H](C2(C)C)CC1 0 TCMID_I_3195 MOL000168 itcm_i_24797 24798 β-orcinolcarboxylate 78435 CC1=CC(=C(C(=C1C(=O)OC)O)C)O CC1=CC(=C(C(=C1C(=O)OC)O)C)O 1 TCMID_I_36841 MOL008451 itcm_i_24798 24799 1,3-Dioxan-5-ol 78475 C1C(COCO1)O C1C(COCO1)O 0 TCMID_I_40280 itcm_i_24799 24800 diphenylmaleic anyhydride 78530 C1=CC=C(C=C1)C2=C(C(=O)OC2=O)C3=CC=CC=C3 C1=CC=C(C=C1)C2=C(C(=O)OC2=O)C3=CC=CC=C3 2 TCMID_I_35668 itcm_i_24800 24801 succinic,acid,monobuthyl,ester 78829 CCCCOC(=O)CCC(=O)O CCCCOC(=O)CCC(=O)O 0 TCMID_I_29647 itcm_i_24801 24802 tricyclo[2.2.1.02,6]heptane 78962 C1C2CC3C1C3C2 C1C2CC3C1C3C2 0 TCMID_I_40655 itcm_i_24802 24803 3- methyl- 1H- pyrimidine- 2,4- dione 79066 CN1C(=O)C=CNC1=O CN1C(=O)C=CNC1=O 1 TCMID_I_40656 | TCMID_I_42707 itcm_i_24803 24804 2-monostearin 79075 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO 0 TCMID_I_39284 itcm_i_24804 24805 carbobenzoxyhydrazide 79242 C1=CC=C(C=C1)COC(=O)NN C1=CC=C(C=C1)COC(=O)NN 1 TCMID_I_36815 itcm_i_24805 24806 Cetyl cyanide 79388 CCCCCCCCCCCCCCCCC#N CCCCCCCCCCCCCCCCC#N 0 TCMID_I_33626 itcm_i_24806 24807 myricyl palmitate 80126 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_15183 itcm_i_24807 24808 Ethyl evernite 80201 CCOC(=O)C1=C(C=C(C=C1C)OC)O CCOC(=O)C1=C(C=C(C=C1C)OC)O 1 TCMID_I_38801 itcm_i_24808 24809 α-thujaplicin 80297 CC(C)C1=C(C(=O)C=CC=C1)O CC(C)C1=C(C(=O)C=CC=C1)O 1 TCMID_I_21330 | TCMID_I_32064 itcm_i_24809 24810 2-pentyn-1-ol 80421 CCC#CCO CCC#CCO 0 TCMID_I_35247 itcm_i_24810 24811 2-allyl-4-methylphenol 81117 CC1=CC(=C(C=C1)O)CC=C CC1=CC(=C(C=C1)O)CC=C 1 TCMID_I_40659 itcm_i_24811 24812 2-anilino-1, 4-phthoquinone 81124 C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O 2 TCMID_I_40660 itcm_i_24812 24813 (methoxymethyl)-benzen 81239 COCC1=CC=C(C=C1)COC COCC1=CC=C(C=C1)COC 1 TCMID_I_33650 itcm_i_24813 24814 acetic,acid,,4-methylphenyl,ester 81338 CC1=CC(=C(C=C1)C(=O)C)O CC1=CC(=C(C=C1)C(=O)C)O 1 TCMID_I_28609 itcm_i_24814 24815 4-hydroxybenzyl mathyl ether 81437 COC1=CC=CC(=C1)CO COC1=CC=CC(=C1)CO 1 TCMID_I_31158 itcm_i_24815 24816 4-oxo-2-thioxo-3-thiazolidinepropionic acid 81492 C1C(=O)N(C(=S)S1)CCC(=O)O C1C(=O)N(C(=S)S1)CCC(=O)O 0 TCMID_I_35715 itcm_i_24816 24817 3-methoxy-4-methylbenzoic acid 81579 CC1=C(C=C(C=C1)C(=O)O)OC CC1=C(C=C(C=C1)C(=O)O)OC 1 TCMID_I_33653 itcm_i_24817 24818 bis(2-ethylbutyl)phthalate 81724 CCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC CCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC 1 TCMID_I_2448 itcm_i_24818 24819 2,4-dimethoxybenzyldehyde 81747 COC1=CC(=CC(=C1)C=O)OC COC1=CC(=CC(=C1)C=O)OC 1 TCMID_I_6208 itcm_i_24819 24820 o-isopropenyl toluene 81886 CC1=CC=CC=C1C(=C)C CC1=CC=CC=C1C(=C)C 1 TCMID_I_11615 | TCMID_I_30272 | TCMID_I_31367 itcm_i_24820 24821 1,16-hexadecanediol 82184 C(CCCCCCCCO)CCCCCCCO C(CCCCCCCCO)CCCCCCCO 0 TCMID_I_40661 itcm_i_24821 24822 1,3,5-tributylhexahydro-1,3,5-triazine 83069 CCCCN1CN(CN(C1)CCCC)CCCC CCCCN1CN(CN(C1)CCCC)CCCC 0 TCMID_I_21533 itcm_i_24822 24823 (R)-(+ )-3-methylcyclohexanone 83384 C[C@@H]1CCCC(=O)C1 C[C@@H]1CCCC(=O)C1 0 TCMID_I_38332 itcm_i_24823 24824 2,4-octanedione 84192 CCCCC(=O)CC(=O)C CCCCC(=O)CC(=O)C 0 TCMID_I_33672 itcm_i_24824 24825 primin 84800 CCCCCC1=CC(=O)C=C(C1=O)OC CCCCCC1=CC(=O)C=C(C1=O)OC 0 TCMID_I_17843 itcm_i_24825 24826 α-gitene 84825 CC1=C(OC=C1)CC=C(C)C CC1=C(OC=C1)CC=C(C)C 1 TCMID_I_15231 | TCMID_I_25444 itcm_i_24826 24827 4-tert-Butyl-O-thiocresol 84988 CC1=C(C=CC(=C1)C(C)(C)C)S CC1=C(C=CC(=C1)C(C)(C)C)S 1 TCMID_I_39191 itcm_i_24827 24828 isobutyric acid,allyl ester 85071 CC(C)C(=O)OCC=C CC(C)C(=O)OCC=C 0 TCMID_I_40664 itcm_i_24828 24829 2-hydroxyquinoline-4-carboxylic acid 85076 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)O C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)O 2 TCMID_I_35897 | TCMID_I_38411 itcm_i_24829 24830 (Z)- menthol 85256 C[C@@H]1CC[C@H]([C@@H](C1)C(=O)O)C(C)C C[C@@H]1CC[C@H]([C@@H](C1)C(=O)O)C(C)C 0 TCMID_I_34304 itcm_i_24830 24831 dehydrojuvabione 85259 C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC 0 TCMID_I_4934 itcm_i_24831 24832 2,3-Dimethyldecane 86544 CCCCCCCC(C)C(C)C CCCCCCCC(C)C(C)C 0 TCMID_I_40670 itcm_i_24832 24833 Tetradecane,3-methyl- 86735 CCCCCCCCCCCC(C)CC CCCCCCCCCCCC(C)CC 0 TCMID_I_40671 itcm_i_24833 24834 gama-octalactone 86852 CCCCC1CCOC1=O CCCCC1CCOC1=O 0 TCMID_I_31746 itcm_i_24834 24835 2-hydroxymethylanthraquinone 17241-59-7 87014 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO 2 SMIT01060 TCMID_I_10467 MOL003427 itcm_i_24835 24836 3-methoxy cinmic acid 87155 COC1=CC=CC(=C1)C=CC(=O)O COC1=CC=CC(=C1)C=CC(=O)O 1 TCMID_I_40672 itcm_i_24836 24837 2,4'-dihydroxy-3'-methoxyacetophenone 87530 COC1=C(C=CC(=C1)C(=O)CO)O COC1=C(C=CC(=C1)C(=O)CO)O 1 TCMID_I_5959 itcm_i_24837 24838 2-methyl pentanoate 87598 CCCCC(=O)OC(C)C CCCCC(=O)OC(C)C 0 TCMID_I_43067 itcm_i_24838 24839 1-Ethyl-2-methylcyclopentene 88243 CCC1=C(CCC1)C CCC1=C(CCC1)C 0 TCMID_I_39176 itcm_i_24839 24840 1,14-Tetradecanediol 88261 C(CCCCCCCO)CCCCCCO C(CCCCCCCO)CCCCCCO 0 TCMID_I_40673 itcm_i_24840 24841 5,7-dimethoxyflavone 88881 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3 3 TCMID_I_40674 itcm_i_24841 24842 thalifoline 89048 CN1CCC2=CC(=C(C=C2C1=O)O)OC CN1CCC2=CC(=C(C=C2C1=O)O)OC 1 TCMID_I_21239 itcm_i_24842 24843 4-ethenyl-4-methyl-1-(propan-2-yl)-3-(prop-1-en-2-yl)cyclohexene 89316 CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C 0 TCMID_I_35852 itcm_i_24843 24844 n-p-cis-coumaroyltyramine 89322 C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O 2 TCMID_I_4188 itcm_i_24844 24845 methyl,(4-hydroxy),phenylacetate 89719 COC(=O)CC1=CC=CC=C1O COC(=O)CC1=CC=CC=C1O 1 TCMID_I_27982 itcm_i_24845 24846 Lichesterinic acid 89841 CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O 0 TCMID_I_33702 itcm_i_24846 24847 2,5,8,11,14-pentaoxahexadecan-16-ol 90255 COCCOCCOCCOCCOCCO COCCOCCOCCOCCOCCO 0 TCMID_I_40675 itcm_i_24847 24848 methyl 4-methoxyphenylacetate 90266 COC1=CC=C(C=C1)CC(=O)OC COC1=CC=C(C=C1)CC(=O)OC 1 TCMID_I_14581 itcm_i_24848 24849 pyrocatechualdehyde 90579 C1=CC(=C(C(=C1)O)O)C=O C1=CC(=C(C(=C1)O)O)C=O 1 TCMID_I_39408 itcm_i_24849 24850 bulnesol 90785 CC1CCC2=C(CCC(CC12)C(C)(C)O)C CC1CCC2=C(CCC(CC12)C(C)(C)O)C 0 TCMID_I_35347 itcm_i_24850 24851 1,4-dimethyl-7-(1-methyl-1-ethenyl)-1,2,3,3α,4,5,6,7-octahydro azulene 90805 CC1CCC(C=C2C1CCC2C)C(=C)C CC1CCC(C=C2C1CCC2C)C(=C)C 0 TCMID_I_41322 | TCMID_I_29828 itcm_i_24851 24852 Limonene oxide 91496 CC(=C)C1CCC2(C(C1)O2)C CC(=C)C1CCC2(C(C1)O2)C 0 TCMID_I_33710 | TCMID_I_37713 itcm_i_24852 24853 eleagnine 91522 CC1C2=C(CCN1)C3=CC=CC=C3N2 CC1C2=C(CCN1)C3=CC=CC=C3N2 2 TCMID_I_6735 itcm_i_24853 24854 α-peltatin 92129 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 TCMID_I_16781 | TCMID_I_23138 itcm_i_24854 24855 α-aminoadipicacid 92136 C(C[C@@H](C(=O)O)N)CC(=O)O C(C[C@@H](C(=O)O)N)CC(=O)O 0 TCMID_I_1040 itcm_i_24855 24856 marsin 92159 CC1C(OCCN1)C2=CC=CC=C2.Cl CC1C(OCCN1)C2=CC=CC=C2.Cl 1 TCMID_I_13571 itcm_i_24856 24857 holocalin 92323 C1=CC(=CC(=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC(=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9589 itcm_i_24857 24858 cis-3-Hexenylvalerate 92573 CCCCC(=O)OCCC=CCC CCCCC(=O)OCCC=CCC 0 TCMID_I_40271 itcm_i_24858 24859 2,2,3,3-Tetramethylpentane 92723 CCC(C)(C)C(C)(C)C CCC(C)(C)C(C)(C)C 0 TCMID_I_40677 itcm_i_24859 24860 epilupinine 92767 C1CCN2CCC[C@@H]([C@H]2C1)CO C1CCN2CCC[C@@H]([C@H]2C1)CO 0 TCMID_I_6954 itcm_i_24860 24861 (- )-butin 92775 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O 2 TCMID_I_33752 | TCMID_I_2785 itcm_i_24861 24862 neoiso-isopulegol 92793 CC1CCC(=C(C)C)C(C1)O CC1CCC(=C(C)C)C(C1)O 0 TCMID_I_26815 itcm_i_24862 24863 hyocholicacid 92805 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_10866 | TCMID_I_31290 itcm_i_24863 24864 R-malic acid 92824 C([C@H](C(=O)O)O)C(=O)O C([C@H](C(=O)O)O)C(=O)O 0 TCMID_I_38102 | TCMID_I_40678 MOL002299 itcm_i_24864 24865 Cholesterilene 92835 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C 0 TCMID_I_39271 itcm_i_24865 24866 γ-l-glutamyl-l-glutamicacid 92865 C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_8772 | TCMID_I_25663 itcm_i_24866 24867 Glycyl- phenylalanine 92953 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN 1 TCMID_I_35129 itcm_i_24867 24868 α-phenylallyl alcohol 92986 C=CC(C1=CC=CC=C1)O C=CC(C1=CC=CC=C1)O 1 TCMID_I_40679 itcm_i_24868 24869 isopelletierine 92987 CC(=O)CC1CCCCN1 CC(=O)CC1CCCCN1 0 TCMID_I_31364 | TCMID_I_16777 itcm_i_24869 24870 kamassine 92990 CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 2 TCMID_I_12116 itcm_i_24870 24871 mexicanin i 93016 C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 0 TCMID_I_14814 itcm_i_24871 24872 3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin 93040 CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 1 TCMID_I_31659 itcm_i_24872 24873 β-Pinene oxide 93046 CC1(C2CCC3(C1C2)CO3)C CC1(C2CCC3(C1C2)CO3)C 0 TCMID_I_36570 | TCMID_I_40242 itcm_i_24873 24874 isohumulone a 93090 CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O 0 TCMID_I_11456 itcm_i_24874 24875 Dodecane, 2,7,10-trimethyl- 93447 CCC(C)CCC(C)CCCCC(C)C CCC(C)CCC(C)CCCCC(C)C 0 TCMID_I_40680 | TCMID_I_40681 itcm_i_24875 24876 menthyl benzoate 93868 CC1CCC(C(C1)OC(=O)C2=CC=CC=C2)C(C)C CC1CCC(C(C1)OC(=O)C2=CC=CC=C2)C(C)C 1 TCMID_I_26914 itcm_i_24876 24877 9-methylthiononenitrile 93987 CSCCCCCCCCC#N CSCCCCCCCCC#N 0 TCMID_I_14753 itcm_i_24877 24878 Isophytol, acetate 94042 CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)OC(=O)C CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)OC(=O)C 0 TCMID_I_40682 itcm_i_24878 24879 2-isopropenyl-5-methyl-4-hexen-1-ol 94060 CC(=CCC(CO)C(=C)C)C CC(=CCC(CO)C(=C)C)C 0 TCMID_I_28649 itcm_i_24879 24880 d-arabitol 94154 C([C@H](C([C@@H](CO)O)O)O)O C([C@H](C([C@@H](CO)O)O)O)O 0 TCMID_I_1596 | TCMID_I_33757 itcm_i_24880 24881 elixene 94254 CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C 0 TCMID_I_35345 | TCMID_I_38283 itcm_i_24881 24882 Laburine 94259 C1C[C@@H]2[C@H](CCN2C1)CO C1C[C@@H]2[C@H](CCN2C1)CO 0 TCMID_I_37736 itcm_i_24882 24883 mansonone e 94303 CC1COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)C)C CC1COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)C)C 1 TCMID_I_13508 itcm_i_24883 24884 mansonone f 94304 CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)C CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)C 1 TCMID_I_13509 itcm_i_24884 24885 γ-l-glutamyl-l-tyrosine 94340 C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O 1 TCMID_I_8781 | TCMID_I_25657 itcm_i_24885 24886 procyanidin c 94467 [H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2] [H+].C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])N=NC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])[O-].[Mn+2] 4 TCMID_I_17878 itcm_i_24886 24887 dextrobursehernin 94504 COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC 2 TCMID_I_5281 itcm_i_24887 24888 n-(2-phenylethyl)benzamide 95083 C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2 2 TCMID_I_17098 itcm_i_24888 24889 3-ethoxy-4-hydroxybenzoic acid 95085 CCOC1=C(C=CC(=C1)C(=O)O)O CCOC1=C(C=CC(=C1)C(=O)O)O 1 TCMID_I_33762 itcm_i_24889 24890 2-methyl-3-phenyl-propal 95593 CC(CC1=CC=CC=C1)C=O CC(CC1=CC=CC=C1)C=O 1 TCMID_I_28386 itcm_i_24890 24891 trans-4-methoxycinmoyl alcohol 95641 COC1=CC=C(C=C1)C=CCO COC1=CC=C(C=C1)C=CCO 1 TCMID_I_13889 itcm_i_24891 24892 2-hydroxy-5-methoxy-benzyldehyde 95695 COC1=CC(=C(C=C1)O)C=O COC1=CC(=C(C=C1)O)C=O 1 TCMID_I_10383 itcm_i_24892 24893 acronycidine 95708 COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC 3 TCMID_I_569 itcm_i_24893 24894 γ-methylene glutamicacid 96407 C=C(CC(C(=O)O)N)C(=O)O C=C(CC(C(=O)O)N)C(=O)O 0 TCMID_I_14378 | TCMID_I_31610 itcm_i_24894 24895 aristolochicacid i methyl ester 96709 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC 3 TCMID_I_1718 itcm_i_24895 24896 2, 3, 7-Trimethylindole 96869 CC1=C2C(=CC=C1)C(=C(N2)C)C CC1=C2C(=CC=C1)C(=C(N2)C)C 2 TCMID_I_40684 itcm_i_24896 24897 xanthaline 96932 COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC COC1=C(C=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC 3 TCMID_I_22729 itcm_i_24897 24898 hydroxycamptothecin 97226 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O 3 TCMID_I_31166 | TCMID_I_37404 | TCMID_I_9881 itcm_i_24898 24899 3,4-phenthrenedione 97313 C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)C=C3 C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)C=C3 2 TCMID_I_30489 itcm_i_24899 24900 3,5,7,3',4'-pentamethoxyflavone 97332 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC 3 TCMID_I_16854 itcm_i_24900 24901 1,4-dihydro-1,4-methanophthalene 97391 C1C2C=CC1C3=CC=CC=C23 C1C2C=CC1C3=CC=CC=C23 1 TCMID_I_40685 itcm_i_24901 24902 4-hydroxybenzylamine 97472 C1=CC(=CC=C1CN)O C1=CC(=CC=C1CN)O 1 TCMID_I_9833 itcm_i_24902 24903 koenimbine 97487 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC 3 TCMID_I_12245 | TCMID_I_31406 itcm_i_24903 24904 2,6,6-Trimethylcyclohex-2-ene-1-methanol 97932 CC1=CCCC(C1CO)(C)C CC1=CCCC(C1CO)(C)C 0 TCMID_I_29183 | TCMID_I_40686 itcm_i_24904 24905 ethyl n-methylpiperidine-3-carboxylate 97981 CCOC(=O)C1CCCN(C1)C CCOC(=O)C1CCCN(C1)C 0 TCMID_I_26605 itcm_i_24905 24906 2-Pyrrolidinecarboxylic acid-5-oxo-,ethyl ester 98047 CCOC(=O)C1CCC(=O)N1 CCOC(=O)C1CCC(=O)N1 0 TCMID_I_40687 itcm_i_24906 24907 5-Hydroxymethyl-dihydro-furan-2-one 98431 C1CC(=O)OC1CO C1CC(=O)OC1CO 0 TCMID_I_37141 itcm_i_24907 24908 Norpurpureine 98472 COC1=C(C=C2C(=C1)CC3C4=C(CCN3)C(=C(C(=C24)OC)OC)OC)OC COC1=C(C=C2C(=C1)CC3C4=C(CCN3)C(=C(C(=C24)OC)OC)OC)OC 2 TCMID_I_33785 itcm_i_24908 24909 4-tridecanone 98673 CCCCCCCCCC(=O)CCC CCCCCCCCCC(=O)CCC 0 TCMID_I_27947 itcm_i_24909 24910 epiacorone 98934 CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C 0 TCMID_I_33792 itcm_i_24910 24911 atromentin 99148 C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O 2 TCMID_I_2000 itcm_i_24911 24912 isodiospyrin 99298 CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O 2 TCMID_I_11376 itcm_i_24912 24913 lecanoricacid 99613 CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O 2 TCMID_I_12593 | TCMID_I_33795 itcm_i_24913 24914 betulinic aldehyde 99615 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O 0 TCMID_I_38023 | TCMID_I_2333 itcm_i_24914 24915 tubotaiwine 100004 CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC 1 TCMID_I_32315 itcm_i_24915 24916 N- benzoyl-L- phenylalaninol 100005 C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 2 TCMID_I_32316 itcm_i_24916 24917 cornigerine 100188 CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 2 TCMID_I_4059 itcm_i_24917 24918 hanfangichin b 100257 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 TCMID_I_24634 | TCMID_I_21254 itcm_i_24918 24919 25α-spirosta-3,5-diene 100731 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CCC5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 0 TCMID_I_20191 itcm_i_24919 24920 dehydroneotenone 100751 COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2 COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2 4 TCMID_I_4953 itcm_i_24920 24921 eupatoriochromene 100768 CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O 1 TCMID_I_7591 itcm_i_24921 24922 nepodin 100780 CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O 2 TCMID_I_15480 itcm_i_24922 24923 physcion 1-o-beta-d-glucoside 100813 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H](C([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H](C([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC 2 TCMID_I_25045 itcm_i_24923 24924 2,6,6-trimethyl-2-hydroxycyclohexanone 101115 CC1(CCCC(C1=O)(C)O)C CC1(CCCC(C1=O)(C)O)C 0 TCMID_I_21950 itcm_i_24924 24925 pachyrrhizin 101277 COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2 COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2 4 TCMID_I_16488 | TCMID_I_25383 itcm_i_24925 24926 (?)-dicentrine 101300 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3 2 TCMID_I_5416 | TCMID_I_7694 | TCMID_I_33389 itcm_i_24926 24927 cytidylicacid a 101544 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O 1 TCMID_I_4591 | TCMID_I_26054 itcm_i_24927 24928 α-camphorene 101750 CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C 0 TCMID_I_3049 | TCMID_I_30724 itcm_i_24928 24929 methyl-alpha-d-mannopyranoside 101798 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_27267 itcm_i_24929 24930 Trans-Isolongifolene 102562 CC1(CCC=C2C13CCC(C3)C2(C)C)C CC1(CCC=C2C13CCC(C3)C2(C)C)C 0 TCMID_I_38007 itcm_i_24930 24931 2,4-bis(1-phenylethyl)phenol 102877 CC(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)C3=CC=CC=C3 CC(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)C3=CC=CC=C3 3 TCMID_I_40691 itcm_i_24931 24932 2,4,5-Trimethyl-1,3-dioxolane 102967 CC1C(OC(O1)C)C CC1C(OC(O1)C)C 0 TCMID_I_40281 itcm_i_24932 24933 N-dodecyl 103099 CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O.[Cl-] CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O.[Cl-] 1 TCMID_I_32434 itcm_i_24933 24934 3-hydroxy-palmitic acid 103553 CCCCCCCCCCCCCC(CC(=O)OC)O CCCCCCCCCCCCCC(CC(=O)OC)O 0 TCMID_I_32439 itcm_i_24934 24935 auxin b 103739 CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC 0 TCMID_I_2028 itcm_i_24935 24936 6-methylheptal 104307 CC(C)CCCCC=O CC(C)CCCCC=O 0 TCMID_I_26821 itcm_i_24936 24937 1,5-decadiyne 104660 CCCCC#CCCC#C CCCCC#CCCC#C 0 TCMID_I_40692 itcm_i_24937 24938 methylacetate 104745 CCC(=O)[O-] CCC(=O)[O-] 0 SMIT16526 TCMID_I_14104 itcm_i_24938 24939 butyrate 104775 CCCC(=O)[O-] CCCC(=O)[O-] 0 TCMID_I_40693 itcm_i_24939 24940 plicaticacid 104836 COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O 2 TCMID_I_17547 | TCMID_I_31820 itcm_i_24940 24941 1-carboethoxy-β-carboline 105078 CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2 CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2 3 TCMID_I_3156 itcm_i_24941 24942 3-methylamino-l-alanine 105089 CNC[C@@H](C(=O)O)N CNC[C@@H](C(=O)O)N 0 TCMID_I_25525 itcm_i_24942 24943 ulistatin 105102 C1CC2(CC=C1)COC(OC2)C3=CC=CO3 C1CC2(CC=C1)COC(OC2)C3=CC=CO3 1 TCMID_I_23088 itcm_i_24943 24944 glyceride 105563 CCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCC(=O)OCC(CO)O 0 TCMID_I_32466 itcm_i_24944 24945 α,α,5-Trimethyl-5-ethenyl-2-furanmethanol 106770 CC(=O)OC(C)(C)C1CCC(O1)(C)C=C CC(=O)OC(C)(C)C1CCC(O1)(C)C=C 0 TCMID_I_41899 itcm_i_24945 24946 Borneoll 106971 CC(C(=O)OC1CC2CCC1(C2(C)C)C)O CC(C(=O)OC1CC2CCC1(C2(C)C)C)O 0 TCMID_I_32475 itcm_i_24946 24947 p-menth-4-en-3-one 5113-66-6 107372 CC1CC=C(C(=O)C1)C(C)C CC1CC=C(C(=O)C1)C(C)C 0 SMIT00720 TCMID_I_13765 itcm_i_24947 24948 2-nonenic acid 107507 CCCCCC=CCC(=O)O CCCCCC=CCC(=O)O 0 TCMID_I_31717 itcm_i_24948 24949 anticancer benzenoid pmv70p691-57 107557 COC1=C(C=C(C=C1)C=CC=O)OC COC1=C(C=C(C=C1)C=CC=O)OC 1 TCMID_I_1385 itcm_i_24949 24950 taxiphyllin 107721 C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_20789 itcm_i_24950 24951 schisandrin B 108130 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3 2 TCMID_I_32487 | TCMID_I_40699 itcm_i_24951 24952 dihydrolilyl,acetate 109318 CC(C)CCCC(C)(C=C)OC(=O)C CC(C)CCCC(C)(C=C)OC(=O)C 0 TCMID_I_28899 itcm_i_24952 24953 4-methyl-1-heptanol 109451 CCCC(C)CCCO CCCC(C)CCCO 0 TCMID_I_26823 itcm_i_24953 24954 Phenols 110629 CC(=C)CC1=CC=C(C=C1)O CC(=C)CC1=CC=C(C=C1)O 1 TCMID_I_34593 itcm_i_24954 24955 palustrol 110745 CC1CCC2(C1C3C(C3(C)C)CCC2C)O CC1CCC2(C1C3C(C3(C)C)CCC2C)O 0 TCMID_I_40700 itcm_i_24955 24956 2,3,4,6-tetra-o-methylgalactopyranose 111162 COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC)OC)OC COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC)OC)OC 0 TCMID_I_25976 itcm_i_24956 24957 gamma-l-glutamyl-l-phenylalanine 111299 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 1 TCMID_I_25660 itcm_i_24957 24958 lilool oxide 60047-17-8 111405 CC(C)C1(CCC(O1)(C)C=C)O CC(C)C1(CCC(O1)(C)C=C)O 0 SMIT01834 TCMID_I_23624 itcm_i_24958 24959 1, 2-Benzene dicarboxylic acid, 2-ethylhexyl ester 112746 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC 1 TCMID_I_42012 itcm_i_24959 24960 gentiopicroside tetraacetate 114428 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C 0 SMIT01058 TCMID_I_8304 itcm_i_24960 24961 7-phenthrenediol 114767 C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)O)O C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)O)O 2 TCMID_I_27635 itcm_i_24961 24962 pentanoate 114781 CCCCC(=O)[O-] CCCCC(=O)[O-] 0 SMIT15342 TCMID_I_40701 itcm_i_24962 24963 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene 114857 CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C CC1=CC[C@@](CC1)(C)[C@]2(CCCC2=C)C 0 TCMID_I_30222 itcm_i_24963 24964 N- benzoyl-L- phenylalanyl 114973 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 2 TCMID_I_41721 itcm_i_24964 24965 ssulfocysteine 115015 C([C@@H](C(=O)O)N)SS(=O)(=O)O C([C@@H](C(=O)O)N)SS(=O)(=O)O 0 TCMID_I_24565 itcm_i_24965 24966 phthalene1 115242 C1=CC=C2C(=C1)C=CC3=C2O3 C1=CC=C2C(=C1)C=CC3=C2O3 2 TCMID_I_24608 itcm_i_24966 24967 hemigossypol 115300 CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O 2 TCMID_I_9343 itcm_i_24967 24968 gamma-dichroine 115723 C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O 2 TCMID_I_30907 | TCMID_I_7746 itcm_i_24968 24969 cyperaquinone 117898 CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C CC1=COC2=C1C(=O)C3=C(C2=O)OC(=C3)C(=C)C 2 TCMID_I_4575 itcm_i_24969 24970 3- ethyl- benzaldehyde 118623 CCC1=CC(=CC=C1)C=O CCC1=CC(=CC=C1)C=O 1 TCMID_I_34876 itcm_i_24970 24971 p-hydroxyphenethyl 119611 CCCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O CCCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O 2 TCMID_I_32558 itcm_i_24971 24972 alpha-amino-beta-(pyrazolyl-n)propionic acid 119630 C1=CN(N=C1)CC(C(=O)O)N C1=CN(N=C1)CC(C(=O)O)N 1 TCMID_I_25583 itcm_i_24972 24973 Dimethyl hexylamine 119633 CCCCC(CC)CN(C)C CCCCC(CC)CN(C)C 0 TCMID_I_35137 itcm_i_24973 24974 cedrenol 28231-03-0 119831 CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O 0 SMIT00566 TCMID_I_23897 itcm_i_24974 24975 2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one 119838 CC1=C(C(=O)C(CO1)O)O CC1=C(C(=O)C(CO1)O)O 0 TCMID_I_28299 | TCMID_I_40703 itcm_i_24975 24976 prusine 120639 C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_31854 itcm_i_24976 24977 caudoside 120676 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O 0 TCMID_I_3331 | TCMID_I_19366 itcm_i_24977 24978 thevebioside 120681 CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O 0 TCMID_I_21306 | TCMID_I_15998 itcm_i_24978 24979 sinostroside 120702 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O 0 TCMID_I_19943 itcm_i_24979 24980 alloyohimbine 120716 COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 TCMID_I_942 itcm_i_24980 24981 isoiridomyrmecin 120743 C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C 0 TCMID_I_11464 itcm_i_24981 24982 fugapavine 121336 CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3 1 TCMID_I_7979 | TCMID_I_37369 itcm_i_24982 24983 taxine b(i) 121443 CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C 1 TCMID_I_31976 | TCMID_I_20779 itcm_i_24983 24984 2-methyl-1,2,3,4-tetrahydro-beta-carboline 121896 CN1CCC2=C(C1)NC3=CC=CC=C23 CN1CCC2=C(C1)NC3=CC=CC=C23 2 SMIT19379 TCMID_I_31679 itcm_i_24984 24985 (2S, 3 S, 4R)-2-(sixteen carbon amido)- octadecane-1,3,4-triol 122121 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O 0 TCMID_I_42986 | TCMID_I_17259 itcm_i_24985 24986 Peanut acid 122222 C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N 2 TCMID_I_36227 | TCMID_I_36445 itcm_i_24986 24987 coprocholicacid 122312 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_4031 | TCMID_I_30807 itcm_i_24987 24988 myrcene epoxide 122371 CC1(C(O1)CCC(=C)C=C)C CC1(C(O1)CCC(=C)C=C)C 0 TCMID_I_26833 itcm_i_24988 24989 N-methyl-l-deoxynojirimycin 122618 C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O 0 TCMID_I_38445 itcm_i_24989 24990 aschantin 122643 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 2 TCMID_I_1843 itcm_i_24990 24991 mallotojaponin 122659 CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C(=O)C)O 2 TCMID_I_13424 itcm_i_24991 24992 atalaphyllinine 122681 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)C 3 TCMID_I_1959 itcm_i_24992 24993 1,5- two coffee acid 122685 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_41430 itcm_i_24993 24994 dibenzyl trisulphide 122842 C1=CC=C(C=C1)CSSSCC2=CC=CC=C2 C1=CC=C(C=C1)CSSSCC2=CC=CC=C2 2 TCMID_I_5393 itcm_i_24994 24995 5,6,7,8-tetramethoxyflavone 122876 COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC)OC)OC COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC)OC)OC 3 TCMID_I_40706 itcm_i_24995 24996 phtha 123039 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC5=CC6=CC=CC=C6C=C5C=C43 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC5=CC6=CC=CC=C6C=C5C=C43 6 TCMID_I_32576 itcm_i_24996 24997 methyoxycamptothecine 123617 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O 3 TCMID_I_23812 | TCMID_I_13857 itcm_i_24997 24998 ng,ng-dimethylarginine 123831 CN(C)C(=NCCC[C@@H](C(=O)O)N)N CN(C)C(=NCCC[C@@H](C(=O)O)N)N 0 TCMID_I_23104 itcm_i_24998 24999 octaethylene glycol monododecyl ether 123921 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO 0 TCMID_I_32589 itcm_i_24999 25000 1ycorenium A 123989 C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-] C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-] 0 TCMID_I_39147 itcm_i_25000 25001 6,8-diprenylringenin 124035 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C 2 TCMID_I_6496 itcm_i_25001 25002 soranjidiol 124063 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O 2 TCMID_I_29567 itcm_i_25002 25003 sericic acid 124214 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C 0 TCMID_I_32594 itcm_i_25003 25004 galloylglucose 554-37-0 124375 CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O 1 SMIT00251 TCMID_I_27196 | TCMID_I_32596 itcm_i_25004 25005 2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine 124702 C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O 0 SMIT15123 TCMID_I_6027 itcm_i_25005 25006 onitinoside 124740 CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO 1 TCMID_I_16091 itcm_i_25006 25007 1β-hydroxyleudesma- 4, 11-dien-3-one 124849 CC1=C[C@@H]([C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)OC(=O)C=C(C)C)C)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)OC(=O)C=C(C)C)C)O)O 0 TCMID_I_41911 itcm_i_25007 25008 glutathion 124886 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_24495 | TCMID_I_8784 itcm_i_25008 25009 7alpha-hydroxycampesterol 125143 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_26882 itcm_i_25009 25010 8,9-dehydro-10-epi-ryanodine 125168 CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CCC(=C)[C@H]5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O 1 TCMID_I_4910 itcm_i_25010 25011 esculentoside a 125210 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT15311 TCMID_I_7367 itcm_i_25011 25012 perforaticacid 125232 CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C 2 TCMID_I_16903 itcm_i_25012 25013 cyrtominetin 125309 CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O 2 SMIT02013 TCMID_I_4587 | TCMID_I_24120 itcm_i_25013 25014 rhynchotechol 125585 CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O 2 TCMID_I_18813 | TCMID_I_31918 itcm_i_25014 25015 (+)-herndulcin 125608 CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O 0 TCMID_I_9449 itcm_i_25015 25016 drobiumane A 125610 CC(CN1CC(=O)N(C(=O)C1)CN2CCOCC2)N3CC(=O)N(C(=O)C3)CN4CCOCC4 CC(CN1CC(=O)N(C(=O)C1)CN2CCOCC2)N3CC(=O)N(C(=O)C3)CN4CCOCC4 0 TCMID_I_38667 itcm_i_25016 25017 (5s,6r,7r,8r)-goniotriol 125950 C1=CC=C(C=C1)[C@H]([C@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O C1=CC=C(C=C1)[C@H]([C@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O 1 TCMID_I_8948 itcm_i_25017 25018 scutellarein-7-o-β-d-glucoside 126012 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4C([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4C([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 TCMID_I_35488 itcm_i_25018 25019 14-hydroxygelsedine 126023 CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC 1 TCMID_I_10135 itcm_i_25019 25020 5 ＇- O- nitrosouridine 126040 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)NC(=O)N(CCCl)N=O C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)NC(=O)N(CCCl)N=O 1 TCMID_I_39654 | TCMID_I_39659 itcm_i_25020 25021 ambinine 126139 CC12C(CC3=CC(=C(C=C3C1N(CC4=C5C(=C(C=C24)OC)OCO5)C)OC)OC)O CC12C(CC3=CC(=C(C=C3C1N(CC4=C5C(=C(C=C24)OC)OCO5)C)OC)OC)O 2 TCMID_I_1023 itcm_i_25021 25022 goniodiol-7-monoacetate 126414 CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)O CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)O 1 TCMID_I_8934 | TCMID_I_8935 itcm_i_25022 25023 genkdaphin 126490 C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=C6C(=CC=C5)OCO6 C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=C6C(=CC=C5)OCO6 2 TCMID_I_8285 itcm_i_25023 25024 ganodine 126543 C1=CC=C(C=C1)CCN2C(=CC=C2C=O)CO C1=CC=C(C=C1)CCN2C(=CC=C2C=O)CO 2 SMIT15498 TCMID_I_8192 itcm_i_25024 25025 4-p-menthane-1,7,8-triol 126863 CC(C)(C1CCC(CC1)(CO)O)O CC(C)(C1CCC(CC1)(CO)O)O 0 TCMID_I_13733 itcm_i_25025 25026 mallotochromene 126969 CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C(=O)C)O 2 TCMID_I_13423 itcm_i_25026 25027 anticancer flavonoid pmv70p691-106 127022 CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C 2 TCMID_I_1409 | TCMID_I_17702 itcm_i_25027 25028 propinqualin 127040 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O 2 TCMID_I_29769 itcm_i_25028 25029 hancogenin b 127041 CC12CC(C(CC1=CCC3C2CCC4=COC5(C4(C(CO5)OC3=O)O)C)O)O CC12CC(C(CC1=CCC3C2CCC4=COC5(C4(C(CO5)OC3=O)O)C)O)O 0 TCMID_I_9211 itcm_i_25029 25030 knoxiadin 127173 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O 2 TCMID_I_12233 itcm_i_25030 25031 hupeheninoside 127202 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C 0 TCMID_I_9681 itcm_i_25031 25032 Suo Malin 127370 C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN 0 TCMID_I_35914 itcm_i_25032 25033 hainensine 127616 CC1(C2=C3C(=CC4=C2OCO4)CCN5CCCC5=C3C1=O)O CC1(C2=C3C(=CC4=C2OCO4)CCN5CCCC5=C3C1=O)O 1 TCMID_I_9190 itcm_i_25033 25034 bungeiside a 127685 CC(=O)C1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)C1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_2747 itcm_i_25034 25035 bungeiside c 127686 CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O 1 TCMID_I_2749 itcm_i_25035 25036 bungeiside d 127687 CC(=O)C1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O 1 TCMID_I_2750 itcm_i_25036 25037 bungeiside b 127689 CC(=O)C1=C(C=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)C1=C(C=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_2748 itcm_i_25037 25038 methylhelicterilate 128136 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C 1 TCMID_I_14472 | TCMID_I_31629 itcm_i_25038 25039 methylhelicterate 128137 CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC 1 TCMID_I_14471 | TCMID_I_31628 itcm_i_25039 25040 Crebanine N-oxide 128190 C[N@+]1(CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3)[O-] C[N@+]1(CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3)[O-] 2 TCMID_I_39493 itcm_i_25040 25041 moellendorffiline 128785 COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC 4 TCMID_I_14886 itcm_i_25041 25042 chalepensin 128834 CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O 3 TCMID_I_3457 itcm_i_25042 25043 maesol 128958 CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O 2 TCMID_I_26741 itcm_i_25043 25044 (-)-methylpiperitol 129290 COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC 2 TCMID_I_29998 itcm_i_25044 25045 cassigarol a 129314 C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O 4 TCMID_I_3285 itcm_i_25045 25046 OMT 129756 CN1CC[C@@H]2[C@@H](C1)CCCC2=O.CI CN1CC[C@@H]2[C@@H](C1)CCCC2=O.CI 0 TCMID_I_32610 itcm_i_25046 25047 pasp 129829 C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl 0 TCMID_I_24097 itcm_i_25047 25048 tricrozarin a 129974 COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC COC1=C(C(=O)C2=C(C1=O)C(=C3C(=C2O)OCO3)O)OC 1 SMIT17977 TCMID_I_21581 itcm_i_25048 25049 annonin vi 130056 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O 0 TCMID_I_1319 itcm_i_25049 25050 scuteamoenoside 130116 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 TCMID_I_19566 itcm_i_25050 25051 quracol a 130162 C1=CC(=CC(=C1)O)CC(CC2=C(C=C(C=C2)O)O)O C1=CC(=CC(=C1)O)CC(CC2=C(C=C(C=C2)O)O)O 2 TCMID_I_18439 itcm_i_25051 25052 quracol b 130164 C1=CC(=C(C=C1CCC(C2=C(C=C(C=C2)O)O)O)O)O C1=CC(=C(C=C1CCC(C2=C(C=C(C=C2)O)O)O)O)O 2 TCMID_I_18440 itcm_i_25052 25053 drevodein ii 130457 CC([C@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)C)O)O)OC(=O)C5=CC=CC=C5 CC([C@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)C)O)O)OC(=O)C5=CC=CC=C5 1 TCMID_I_30931 | TCMID_I_6602 itcm_i_25053 25054 neodarutoside 130539 CC1(C2CCC3=CC(CCC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC1(C2CCC3=CC(CCC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 TCMID_I_15382 itcm_i_25054 25055 taxamairin a 130631 CC(C)C1=C(C(=C2C=C3C=CC(=O)C(C3=CC(=O)C2=C1)(C)C)O)OC CC(C)C1=C(C(=C2C=C3C=CC(=O)C(C3=CC(=O)C2=C1)(C)C)O)OC 2 TCMID_I_20729 itcm_i_25055 25056 taxamairin b 130632 CC(C)C1=C(C(=C2C=C3C=CC(=O)C(C3=CC(=O)C2=C1)(C)C)OC)OC CC(C)C1=C(C(=C2C=C3C=CC(=O)C(C3=CC(=O)C2=C1)(C)C)OC)OC 2 TCMID_I_20730 itcm_i_25056 25057 paxydol,chlorohydrine 130664 CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl 0 TCMID_I_28904 itcm_i_25057 25058 squamone(1) 130901 CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O 0 TCMID_I_25258 | TCMID_I_20228 itcm_i_25058 25059 2-phenylethyl β-primeveroside 131129 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O 1 TCMID_I_34770 itcm_i_25059 25060 2', 4'- dihydroxy- 6'- methoxy- 3', 5'- dimethyldihydrochalcone 131162 CC1=C(C(=C(C(=C1O)C(=O)CCC2=CC=CC=C2)OC)C)O CC1=C(C(=C(C(=C1O)C(=O)CCC2=CC=CC=C2)OC)C)O 2 TCMID_I_40711 itcm_i_25060 25061 euglobal 131191 CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)C[C@@H]3C[C@@H]4CC([C@@]3(O2)C)C4(C)C CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)C[C@@H]3C[C@@H]4CC([C@@]3(O2)C)C4(C)C 1 TCMID_I_32612 itcm_i_25061 25062 benzyl-beta-primeveroside 131248 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O 1 TCMID_I_29562 itcm_i_25062 25063 herierin iii 131340 CC1=C(C(=O)C=C(O1)CO)CO CC1=C(C(=O)C=C(O1)CO)CO 1 TCMID_I_9437 itcm_i_25063 25064 herierin iv 131341 CC(C1=COC(=CC1=O)CO)O CC(C1=COC(=CC1=O)CO)O 1 TCMID_I_9438 itcm_i_25064 25065 zijinlongine 131593 COC1=C2C(=CC3=C1OCO3)CCN4C2(CC5=C(C4)C6=C(C=C5)OCO6)CO COC1=C2C(=CC3=C1OCO3)CCN4C2(CC5=C(C4)C6=C(C=C5)OCO6)CO 2 TCMID_I_22985 itcm_i_25065 25066 (?)-5'-methoxyisolariciresinol 131934 COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC 2 TCMID_I_13969 itcm_i_25066 25067 2-(3',5'-dihydroxy-4'-methoxyphenyl)-3-methoxy-5-hydroxy benzofuran 132068 COC1=C(C=C(C=C1O)C2=C(C3=C(O2)C=CC(=C3)O)OC)O COC1=C(C=C(C=C1O)C2=C(C3=C(O2)C=CC(=C3)O)OC)O 3 TCMID_I_5996 itcm_i_25067 25068 triptonoditerpenicacid 139953-20-1 132263 CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O 1 SMIT01144 TCMID_I_21998 | TCMID_I_32151 itcm_i_25068 25069 clausine f 132514 CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O)C 3 TCMID_I_3796 itcm_i_25069 25070 triptoquinone A 132524 CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O 0 TCMID_I_32616 itcm_i_25070 25071 imperialine-3-glucoside 132538 C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)O 0 TCMID_I_26255 | TCMID_I_9678 itcm_i_25071 25072 purpureacin 1 132942 CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_18200 | TCMID_I_2736 itcm_i_25072 25073 muricatocin c 133072 CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O 0 TCMID_I_15081 | TCMID_I_15079 | TCMID_I_15080 itcm_i_25073 25074 Fissistigmine 134333 CN1CCC2=C3[C@@H]1CC4=C(C(=CC(=C4)OC)OC)OC3=CC(=C2)OC CN1CCC2=C3[C@@H]1CC4=C(C(=CC(=C4)OC)OC)OC3=CC(=C2)OC 2 TCMID_I_35600 itcm_i_25074 25075 carpusin 134369 COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O 2 TCMID_I_3222 itcm_i_25075 25076 pterosin v 134443 CC1=CC2=C(C(=C1CCOC)C)C(=O)[C@](C2)(C)CO CC1=CC2=C(C(=C1CCOC)C)C(=O)[C@](C2)(C)CO 1 TCMID_I_18143 itcm_i_25076 25077 l-alpha,gamma-diaminobutyric acid 134490 C(CN)[C@@H](C(=O)O)N C(CN)[C@@H](C(=O)O)N 0 SMIT19163 TCMID_I_30891 itcm_i_25077 25078 Alanyl- asparagine 134808 C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N 0 TCMID_I_35140 itcm_i_25078 25079 pterosin z 134977 CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C 1 TCMID_I_18147 itcm_i_25079 25080 pterosin h 135029 CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C 1 TCMID_I_18129 itcm_i_25080 25081 benzoylpterosin b 135032 CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C 2 TCMID_I_2267 itcm_i_25081 25082 D-xylose 135191 C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0 TCMID_I_32622 | TCMID_I_22827 itcm_i_25082 25083 gyrophoricacid 135728 CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O 3 TCMID_I_9184 | TCMID_I_31055 itcm_i_25083 25084 bicyclo [3 136508 C1CC2CCCC2C1 C1CC2CCCC2C1 0 TCMID_I_26514 itcm_i_25084 25085 2-Methyladamantane 136535 CC1C2CC3CC(C2)CC1C3 CC1C2CC3CC(C2)CC1C3 0 TCMID_I_32624 itcm_i_25085 25086 2, 3 , 3-trimethyl-1 , 4-pentadiene 136569 CC(=C)C(C)(C)C=C CC(=C)C(C)(C)C=C 0 TCMID_I_40712 itcm_i_25086 25087 2,2-dimethylchroman 136936 CC1(CCC2=CC=CC=C2O1)C CC1(CCC2=CC=CC=C2O1)C 1 TCMID_I_40714 itcm_i_25087 25088 lismol 137357 CC(C)C1=C[C@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1 CC(C)C1=C[C@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1 0 TCMID_I_28716 itcm_i_25088 25089 cis-4a-methyl-decahydrophthalene 137634 CC12CCCCC1CCCC2 CC12CCCCC1CCCC2 0 TCMID_I_35451 itcm_i_25089 25090 (3E)-Dec-3-en-1-yne 137722 CCCCCCC=CC#C CCCCCCC=CC#C 0 TCMID_I_39192 itcm_i_25090 25091 1,3-dimethyl-1-cyclohexene 137726 CC1CCCC(=C1)C CC1CCCC(=C1)C 0 TCMID_I_40716 itcm_i_25091 25092 2-Cyclohexene-1,4-dione 138275 C1CC(=O)C=CC1=O C1CC(=O)C=CC1=O 0 TCMID_I_40717 itcm_i_25092 25093 n-methylmescaline 138365 CNCCC1=CC(=C(C(=C1)OC)OC)OC CNCCC1=CC(=C(C(=C1)OC)OC)OC 1 SMIT16672 TCMID_I_14575 itcm_i_25093 25094 1,4-diethyl-2-methyl-benzene 139518 CCC1=CC(=C(C=C1)CC)C CCC1=CC(=C(C=C1)CC)C 1 TCMID_I_28938 itcm_i_25094 25095 1,1,2-trimethyl-3-(2-methylprop-1-enylidene)cyclopropane 139833 CC1C(=C=C(C)C)C1(C)C CC1C(=C=C(C)C)C1(C)C 0 TCMID_I_40718 itcm_i_25095 25096 3-dimethylaminoanisole 139977 CN(C)C1=CC(=CC=C1)OC CN(C)C1=CC(=CC=C1)OC 1 TCMID_I_40719 itcm_i_25096 25097 cyclopentanol,1,3-dimethyl- 140551 CC1CCC(C1)(C)O CC1CCC(C1)(C)O 0 TCMID_I_40722 itcm_i_25097 25098 4-nonyne 140650 CCCCC#CCCC CCCCC#CCCC 0 TCMID_I_37212 itcm_i_25098 25099 Bicycloheptane 141010 C1CCCC(CC1)C2CCCCCC2 C1CCCC(CC1)C2CCCCCC2 0 TCMID_I_32649 itcm_i_25099 25100 1-Octen-4-ol 142471 CCCCC(CC=C)O CCCCC(CC=C)O 0 TCMID_I_35208 itcm_i_25100 25101 4-undecyne 143690 CCCCCCC#CCCC CCCCCCC#CCCC 0 SMIT18612 TCMID_I_24433 itcm_i_25101 25102 p-Nitrophenyl nonyl ether 145113 CCCCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-] CCCCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-] 1 TCMID_I_40075 itcm_i_25102 25103 11-Diene 145447 C1CC23C1(CC2)C4C=CC3C=C4 C1CC23C1(CC2)C4C=CC3C=C4 0 TCMID_I_40302 itcm_i_25103 25104 o-methylmoschatoline 145779 COC1=C(C(=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24)OC)OC COC1=C(C(=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24)OC)OC 3 TCMID_I_14600 itcm_i_25104 25105 eckol 88798-74-7 145937 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O 3 SMIT00788 TCMID_I_6699 itcm_i_25105 25106 r-myricanol 5-o-β-d-glucopyranoside 146123 COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_15155 | TCMID_I_39701 itcm_i_25106 25107 danielone 146167 COC1=CC(=CC(=C1O)OC)C(=O)CO COC1=CC(=CC(=C1O)OC)C(=O)CO 1 TCMID_I_38853 itcm_i_25107 25108 daphnetin-7-methyl ether 146487 COC1=C(C2=C(C=C1)C=CC(=O)O2)O COC1=C(C2=C(C=C1)C=CC(=O)O2)O 2 TCMID_I_4646 itcm_i_25108 25109 13-methyl pentadecanoic acid 20121-96-4 146501 CCC(C)CCCCCCCCCCCC(=O)O CCC(C)CCCCCCCCCCCC(=O)O 0 SMIT01064 TCMID_I_30339 itcm_i_25109 25110 elliptinone 146680 CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C4=C(C=C3)C(=O)C(=CC4=O)C)O CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C4=C(C=C3)C(=O)C(=CC4=O)C)O 2 TCMID_I_32671 | TCMID_I_38717 itcm_i_25110 25111 pterosin d 147559 CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O)(C)C CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O)(C)C 1 TCMID_I_18121 itcm_i_25111 25112 5-methoxyflavanone 147795 COC1=CC=CC2=C1C(=O)CC(O2)C3=CC=CC=C3 COC1=CC=CC2=C1C(=O)CC(O2)C3=CC=CC=C3 2 TCMID_I_35689 itcm_i_25112 25113 palmitoylpterosin a 148314 CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C 1 TCMID_I_16554 | TCMID_I_25379 itcm_i_25113 25114 palmitoylpterosin b 148315 CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C 1 TCMID_I_16555 | TCMID_I_25378 itcm_i_25114 25115 Pinobanksin-3-O-acetate 148556 CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 TCMID_I_35691 itcm_i_25115 25116 isogosferol 53319-52-1 148619 CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O 3 SMIT00537 TCMID_I_11442 itcm_i_25116 25117 pterosin n 148710 CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)O CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)O 1 TCMID_I_18135 itcm_i_25117 25118 o-methylptelefolonium 148759 CC(=C)C1CC2=C(C3=C(C(=CC(=C3)OC)OC)[N+](=C2O1)C)OC CC(=C)C1CC2=C(C3=C(C(=CC(=C3)OC)OC)[N+](=C2O1)C)OC 2 SMIT16703 TCMID_I_14697 itcm_i_25118 25119 5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone 148856 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O 3 TCMID_I_21081 itcm_i_25119 25120 Tong acid α- 149351 CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O 0 TCMID_I_39083 itcm_i_25120 25121 γ-l-glutamyl-glutamine 150914 C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_8773 | TCMID_I_25662 itcm_i_25121 25122 3,4-dihydroxy butyric acid 150929 C(C(CO)O)C(=O)O C(C(CO)O)C(=O)O 0 TCMID_I_40726 itcm_i_25122 25123 (d)-threonicacid 151152 C([C@H]([C@@H](C(=O)O)O)O)O C([C@H]([C@@H](C(=O)O)O)O)O 0 TCMID_I_21324 itcm_i_25123 25124 isoevodiamine 151289 CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 3 SMIT02000 TCMID_I_24076 itcm_i_25124 25125 glycoside D 151313 C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_37549 itcm_i_25125 25126 pterosin p 151323 C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO)CO C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO)CO 1 TCMID_I_18137 itcm_i_25126 25127 diphenylethene 154094 CN(C)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3 CN(C)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3 3 TCMID_I_32700 itcm_i_25127 25128 glochidiolide 154162 C1[C@@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O C1[C@@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O 0 TCMID_I_8563 itcm_i_25128 25129 rorifamide 154173 CS(=O)(=O)CCCCCCCCCC(=O)N CS(=O)(=O)CCCCCCCCCC(=O)N 0 TCMID_I_18893 itcm_i_25129 25130 eucalyptus wax 154874 CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_7481 itcm_i_25130 25131 Lilac aldehyde 155007 CC(C=O)C1CCC(O1)(C)C=C CC(C=O)C1CCC(O1)(C)C=C 0 TCMID_I_32708 | TCMID_I_36674 itcm_i_25131 25132 arurasperone d 155008 CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6O)OC)O)C(=O)C=C(O5)C)OC CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6O)OC)O)C(=O)C=C(O5)C)OC 6 TCMID_I_1824 itcm_i_25132 25133 6,7-seco-agroclavine 155090 CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C CC(=C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C 2 TCMID_I_19590 itcm_i_25133 25134 aguerin B 155102 CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O 0 TCMID_I_32709 itcm_i_25134 25135 5,8-dimethoxyxanthyletin 155148 CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC(=O)C=C3)OC)C CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC(=O)C=C3)OC)C 2 TCMID_I_6299 itcm_i_25135 25136 6β,8β-dimethoxy-10β-hydroxyeremophil-7(11)-en-12,8α-olide 155319 C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)OC)C)OC)C)O C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)OC)C)OC)C)O 0 TCMID_I_6237 itcm_i_25136 25137 stemonine 20460-41-7 155331 CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C 0 SMIT00296 TCMID_I_20291 itcm_i_25137 25138 puberaconitine 155334 CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O 1 TCMID_I_18153 itcm_i_25138 25139 Oxoaporphin 155431 CN1CCC2=CC(=C(C3=C2C1C(=O)C4=C3C=C(C=C4)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1C(=O)C4=C3C=C(C=C4)OC)OC)OC 2 TCMID_I_32711 itcm_i_25139 25140 Lastourvilline 155514 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)O)O CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)O)O 2 TCMID_I_35607 itcm_i_25140 25141 10-deactyltaxol 155831 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O 3 TCMID_I_30477 | TCMID_I_4782 itcm_i_25141 25142 integriamide 155897 CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC5=C(C=C4O)OCO5 CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC5=C(C=C4O)OCO5 3 TCMID_I_11090 itcm_i_25142 25143 polygol 155901 C[C@]12CCCC([C@@H]1C[C@H](C(=C2)C=O)O)(C)C C[C@]12CCCC([C@@H]1C[C@H](C(=C2)C=O)O)(C)C 0 TCMID_I_17628 itcm_i_25143 25144 moracin i 155976 CC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C CC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C 3 TCMID_I_14953 itcm_i_25144 25145 daphneligin 155977 COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO)OC COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO)OC 2 TCMID_I_4640 itcm_i_25145 25146 di-p-bromobenzoate of tetrahydrodeoxyoxo-lucidine b 156059 C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@H]3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@H]3[C@@H]4C[C@H]2[C@H](C1)N(C4)C)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C 0 TCMID_I_5397 | TCMID_I_13037 itcm_i_25146 25147 tritriacontanol 156150 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 SMIT18091 TCMID_I_22028 itcm_i_25147 25148 acamelin 156280 CC1=CC2=C(O1)C(=O)C(=CC2=O)OC CC1=CC2=C(O1)C(=O)C(=CC2=O)OC 1 TCMID_I_62 itcm_i_25148 25149 celerin 156431 CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC 2 TCMID_I_3377 itcm_i_25149 25150 ［S-(Z,E)］- 1,5- dimethyl- 8-(1- methylethenyl)-1,5- Cyclodecadiene 156543 CC1=CCCC(=CC[C@H](CC1)C(=C)C)C CC1=CCCC(=CC[C@H](CC1)C(=C)C)C 0 TCMID_I_41558 itcm_i_25150 25151 gambiriin c 156680 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 TCMID_I_8125 itcm_i_25151 25152 cyclokievitone 156777 CC1(C=CC2=C(O1)C=C(C3=C2OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C 2 TCMID_I_36377 itcm_i_25152 25153 13-o-acetylbaptifoline 156996 CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O 1 TCMID_I_329 itcm_i_25153 25154 Vuankanin 157000 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O 3 TCMID_I_34035 | TCMID_I_22919 itcm_i_25154 25155 decentapicrin a 157079 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC(=CC=C4)O)O C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC(=CC=C4)O)O 1 TCMID_I_4844 itcm_i_25155 25156 anticancer flavonoid pmv70p691-82 157102 CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C 2 TCMID_I_1413 | TCMID_I_3072 itcm_i_25156 25157 matteucin 157103 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O 2 TCMID_I_13602 itcm_i_25157 25158 1-thiocyato-2-hydroxy-3-butene 157483 C=CC(CSC#N)O C=CC(CSC#N)O 0 TCMID_I_21318 | TCMID_I_32061 itcm_i_25158 25159 4',7-di-o-methyldihydroquercetin 157600 COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O 2 TCMID_I_6337 itcm_i_25159 25160 1-methyl-acetylshikonin 157629 CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C 1 TCMID_I_14113 itcm_i_25160 25161 methoxymatteucin 158031 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O)C)O 2 TCMID_I_13986 itcm_i_25161 25162 senbusine b 158049 CCN1CC2(CCC(C34C2CC(C31)C5(C6C4CC(C6O)C(C5O)OC)O)O)COC CCN1CC2(CCC(C34C2CC(C31)C5(C6C4CC(C6O)C(C5O)OC)O)O)COC 0 TCMID_I_19688 itcm_i_25162 25163 (?)-ayuthianine 158089 CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=C4C=CC=C5OC)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=C4C=CC=C5OC)O)OCO3 2 TCMID_I_2049 itcm_i_25163 25164 3-oxotirucalla-7,24-dien-21-oic acid 158100 CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C 0 TCMID_I_34707 itcm_i_25164 25165 nupharin a(s) 158198 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O 5 TCMID_I_15860 itcm_i_25165 25166 ancistrocline 158203 CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC 3 TCMID_I_35973 itcm_i_25166 25167 isodonoiol 158213 CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O 0 TCMID_I_11391 | TCMID_I_34913 | TCMID_I_18485 itcm_i_25167 25168 dolaconine 158221 CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC 0 TCMID_I_32719 itcm_i_25168 25169 yuanhuafin 82870-43-7 158277 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1(C5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1(C5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C 1 SMIT00610 | SMIT18679 TCMID_I_22915 | TCMID_I_24716 itcm_i_25169 25170 dihydroxyflavan 158280 C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)O 2 TCMID_I_29643 | TCMID_I_5893 itcm_i_25170 25171 daphneticin 158341 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO 3 TCMID_I_4642 itcm_i_25171 25172 isodonoicacid 158480 CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C(=O)O)(C)C CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C(=O)O)(C)C 0 TCMID_I_11390 itcm_i_25172 25173 n-formylanoine 158516 C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O 2 TCMID_I_7893 itcm_i_25173 25174 puberaconitidine 158538 CCN1C[C@@]2(CC[C@H](C34[C@@H]2C(C(C31)([C@]5(C[C@@H](C6CC4C5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O CCN1C[C@@]2(CC[C@H](C34[C@@H]2C(C(C31)([C@]5(C[C@@H](C6CC4C5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O 1 TCMID_I_18152 itcm_i_25174 25175 asp-vii 158598 CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC 0 TCMID_I_1908 itcm_i_25175 25176 4-hydroxycephalotaxine 158670 COC1=CC23CCCN2CCC4=CC5=C(C=C4C3(C1O)O)OCO5 COC1=CC23CCCN2CCC4=CC5=C(C=C4C3(C1O)O)OCO5 1 TCMID_I_9899 itcm_i_25176 25177 10-methoxycanthin-6-one 158928 COC1=CC2=C(C=C1)N3C(=O)C=CC4=NC=CC2=C43 COC1=CC2=C(C=C1)N3C(=O)C=CC4=NC=CC2=C43 4 TCMID_I_13861 itcm_i_25177 25178 c-8-(s)-7-deoxyloganicacid 158940 C[C@H]1CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_5189 itcm_i_25178 25179 2,4-dihydroxy-6-methoxy-3-methylaceto-phenone-4-o-β-d-glucopyranoside 158942 CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 TCMID_I_5988 | TCMID_I_25893 itcm_i_25179 25180 p-β-rutinosyloxy styrene 159014 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C=C)O)O)O)O)O)O 1 TCMID_I_19073 itcm_i_25180 25181 mukaadial 159088 C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C 0 TCMID_I_15015 itcm_i_25181 25182 α-pyrufuran 159239 COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)OC)O 3 TCMID_I_18266 | TCMID_I_31873 itcm_i_25182 25183 malvidin 159287 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O 3 TCMID_I_13449 itcm_i_25183 25184 cirsimarin 159460 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC 3 TCMID_I_32724 itcm_i_25184 25185 paeonin 159514 COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-] COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-] 3 SMIT02008 TCMID_I_24112 itcm_i_25185 25186 18-hydroxycamptothecin 159549 C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)[C@@]5(CCO)O)C(=O)N41 C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)[C@@]5(CCO)O)C(=O)N41 3 TCMID_I_9882 itcm_i_25186 25187 isomallotochromanol 159574 CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)CC(C(O3)(C)C)O)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)CC(C(O3)(C)C)O)O)C(=O)C)O 2 TCMID_I_11518 itcm_i_25187 25188 2-oxo-6-deoxyneoanisatin 159578 C[C@H]1[C@@H]2CC3([C@H](C(=O)C[C@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O C[C@H]1[C@@H]2CC3([C@H](C(=O)C[C@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O 0 TCMID_I_25397 itcm_i_25188 25189 bb1 159596 CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 0 TCMID_I_27840 itcm_i_25189 25190 Lycorenium A 159646 C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4 C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4 3 TCMID_I_39169 | TCMID_I_22216 itcm_i_25190 25191 talatizanmine 159891 CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC 0 TCMID_I_43409 | TCMID_I_20634 itcm_i_25191 25192 4-demethylepipodophyllotoxin 7'-o-β-d-glu-copyranoside 159949 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_5077 itcm_i_25192 25193 β-peltatin a methyl ether 159962 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O 2 TCMID_I_16785 | TCMID_I_30332 itcm_i_25193 25194 herndoline 159966 CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC 1 TCMID_I_9446 itcm_i_25194 25195 justicidin a 159982 COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC 3 TCMID_I_11974 itcm_i_25195 25196 kobusine 160150 C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O 0 TCMID_I_32729 itcm_i_25196 25197 damcanthol 160474 COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_4622 itcm_i_25197 25198 n-β-phenethyl-3-(3,4-methylenedioxy phenyl)propemide 160503 COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5 COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5 2 TCMID_I_17072 | TCMID_I_22802 itcm_i_25198 25199 oxyhydrastinine 160522 CN1CCC2=CC3=C(C=C2C1=O)OCO3 CN1CCC2=CC3=C(C=C2C1=O)OCO3 1 TCMID_I_16435 itcm_i_25199 25200 cholic,acid 160636 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_27768 itcm_i_25200 25201 5α-cyprinol 160665 C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_4581 itcm_i_25201 25202 4'-demethyldeoxypodophyllotoxin 160705 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O 2 TCMID_I_5073 itcm_i_25202 25203 angelical 160756 COC1=C(C=C2C=CC(=O)OC2=C1)C=O COC1=C(C=C2C=CC(=O)OC2=C1)C=O 2 TCMID_I_1189 itcm_i_25203 25204 maesopsin 160803 C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_13354 itcm_i_25204 25205 salicifoline 160877 C[N+](C)(C)CCC1=CC(=C(C=C1)OC)O C[N+](C)(C)CCC1=CC(=C(C=C1)OC)O 1 TCMID_I_19168 itcm_i_25205 25206 verazine 161052 C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C 0 TCMID_I_32741 itcm_i_25206 25207 noropthalmicacid 161173 C[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N C[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_15775 itcm_i_25207 25208 12α-hydroxyrotenone 161176 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC 2 TCMID_I_10679 | TCMID_I_31268 itcm_i_25208 25209 gb-2 161259 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O 4 TCMID_I_31010 itcm_i_25209 25210 p-hydroxymandelonitril-goucoside 161355 C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_31213 | TCMID_I_5282 itcm_i_25210 25211 cis-nepetalactone 161367 C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C 0 TCMID_I_15476 itcm_i_25211 25212 anhydroevoxine 161441 CC1(C(O1)COC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)C CC1(C(O1)COC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)C 3 TCMID_I_1267 itcm_i_25212 25213 9-ribosylzeatin 161606 CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO 2 TCMID_I_18823 itcm_i_25213 25214 2-Isopropyl-1-methoxy-4-methylbenzene 161716 CC1=CC(=C(C=C1)OC)C(C)C CC1=CC(=C(C=C1)OC)C(C)C 1 TCMID_I_35216 itcm_i_25214 25215 hamatine 161741 C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC 3 TCMID_I_35974 | TCMID_I_1142 itcm_i_25215 25216 madecassoside,acid 161823 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O 0 TCMID_I_30242 itcm_i_25216 25217 Nodecyl 161858 CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_41711 itcm_i_25217 25218 magnosprengerine 161861 CN(C)CCC1=CC(=C(C=C1)O)OC CN(C)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_13386 itcm_i_25218 25219 pterosin i 161891 CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C 1 TCMID_I_18130 itcm_i_25219 25220 pisifericacid 162209 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O 1 TCMID_I_17475 itcm_i_25220 25221 d-demethyl pseudoephedrine 162265 C[C@H]([C@@H](C1=CC=CC=C1)O)N C[C@H]([C@@H](C1=CC=CC=C1)O)N 1 TCMID_I_30855 | TCMID_I_43056 | TCMID_I_23736 itcm_i_25221 25222 licarin,b 162622 CC=CC1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 CC=CC1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4 2 TCMID_I_28694 itcm_i_25222 25223 panrin 162780 CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC 2 TCMID_I_38682 itcm_i_25223 25224 28-deglucosylchikusetsusaponin iv 162878 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O 0 TCMID_I_27670 itcm_i_25224 25225 petaline 163031 C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-] C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-] 2 TCMID_I_16993 itcm_i_25225 25226 tatsiensine 163526 CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C 0 TCMID_I_20711 itcm_i_25226 25227 piperdial 163695 C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O 0 TCMID_I_17432 itcm_i_25227 25228 2,3-dihydroauriculatin 163749 CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C 2 TCMID_I_5543 itcm_i_25228 25229 regelinol 163809 C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C)O)C(=O)OC C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C)O)C(=O)OC 0 TCMID_I_18568 itcm_i_25229 25230 diphyllin acetylapioside 163859 CC(=O)OC[C@]1(COC([C@@H]1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O CC(=O)OC[C@]1(COC([C@@H]1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O 3 TCMID_I_6490 itcm_i_25230 25231 dregeoside b 164214 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)CC(C)C)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)CC(C)C)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC 0 TCMID_I_6598 itcm_i_25231 25232 paeonidin 164544 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] 3 TCMID_I_25381 itcm_i_25232 25233 mollisacacidin 164762 C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(O2)C=C(C=C3)O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(O2)C=C(C=C3)O)O)O)O)O 2 TCMID_I_14891 itcm_i_25233 25234 serrat-14-ene-3β,21α-diol 164947 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_40729 | TCMID_I_19753 itcm_i_25234 25235 robustine 164950 COC1=C2C=COC2=NC3=C1C=CC=C3O COC1=C2C=COC2=NC3=C1C=CC=C3O 3 TCMID_I_18866 itcm_i_25235 25236 glucodigifucoside 164965 C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_32760 itcm_i_25236 25237 γ-hydroxyarginine 164980 C([C@@H](C(=O)O)N)C(CN=C(N)N)O C([C@@H](C(=O)O)N)C(CN=C(N)N)O 0 TCMID_I_9797 itcm_i_25237 25238 5-methoxy-4'-hydroxy-6,7-methylenedioxyiso-flavone 165103 COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O 3 TCMID_I_13957 | TCMID_I_32271 itcm_i_25238 25239 cyclo-(ala-ala) 165356 C[C@H]1C(=O)N[C@H](C(=O)N1)C C[C@H]1C(=O)N[C@H](C(=O)N1)C 0 TCMID_I_4461 itcm_i_25239 25240 18-hydroxy-kauran16-en-19-oicacid 165511 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_37462 itcm_i_25240 25241 γ-l-glutamyl-glycine 165527 C(CC(=O)NCC(=O)O)[C@@H](C(=O)O)N C(CC(=O)NCC(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_8774 itcm_i_25241 25242 coryneine 7224-66-0 165581 C[N+](C)(C)CCC1=CC(=C(C=C1)O)O C[N+](C)(C)CCC1=CC(=C(C=C1)O)O 1 SMIT00499 TCMID_I_25110 itcm_i_25242 25243 gypsoside 167308 CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O 0 SMIT15698 TCMID_I_9183 itcm_i_25243 25244 mokko lactone 167495 C[C@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O C[C@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O 0 TCMID_I_24090 itcm_i_25244 25245 thalicminine 167534 COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC 3 TCMID_I_21226 itcm_i_25245 25246 barbatic acid 167666 CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC 2 TCMID_I_30647 | TCMID_I_38793 itcm_i_25246 25247 mamegakinone 167673 CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O 2 SMIT16423 TCMID_I_13456 itcm_i_25247 25248 diketone 167775 C1(=C(C(=O)C(=C(Cl)Cl)C1=O)Cl)Cl C1(=C(C(=O)C(=C(Cl)Cl)C1=O)Cl)Cl 0 TCMID_I_26535 itcm_i_25248 25249 (+)-mahanimbine 167963 CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42 CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42 3 TCMID_I_13391 itcm_i_25249 25250 (+)-nordicentrine 168363 COC1=C(C=C2C(=C1)C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)OC COC1=C(C=C2C(=C1)C[C@H]3C4=C2C5=C(C=C4CCN3)OCO5)OC 2 TCMID_I_15729 | TCMID_I_15730 | TCMID_I_35589 itcm_i_25250 25251 epinodosinol 168709 CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@H]5CC4([C@@H](C5=C)O)C(=O)O2)O)C CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@H]5CC4([C@@H](C5=C)O)C(=O)O2)O)C 0 TCMID_I_6975 itcm_i_25251 25252 ludovicin a 168722 C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C 0 TCMID_I_13066 itcm_i_25252 25253 cyclonerodiol 168840 C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC=C(C)C)O C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC=C(C)C)O 0 TCMID_I_4519 itcm_i_25253 25254 sempervirine ii 168919 C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1 C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1 2 TCMID_I_19682 itcm_i_25254 25255 shihunine 168974 CN1CCCC12C3=CC=CC=C3C(=O)O2 CN1CCCC12C3=CC=CC=C3C(=O)O2 1 TCMID_I_19788 | TCMID_I_24696 itcm_i_25255 25256 bisisodiospyrin 169144 CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O 4 TCMID_I_2478 itcm_i_25256 25257 cussonoside B 169187 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_39993 itcm_i_25257 25258 3-acetoxy-1-nonene 169364 CCCCCCC(C=C)OC(=O)C CCCCCCC(C=C)OC(=O)C 0 TCMID_I_264 itcm_i_25258 25259 erybidine 169567 CN1CCC2=CC(=C(C=C2C3=CC(=C(C=C3CC1)OC)OC)OC)O CN1CCC2=CC(=C(C=C2C3=CC(=C(C=C3CC1)OC)OC)OC)O 2 SMIT01823 TCMID_I_23601 itcm_i_25259 25260 2',6'-dihydroxy-4'-methoxydihydrochalcone 169676 COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O 2 TCMID_I_5968 itcm_i_25260 25261 secalonic acid a 169680 C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@H]([C@@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@H]([C@@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O 2 TCMID_I_25316 itcm_i_25261 25262 pteroside a 169727 CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)[C@](C2)(C)CO CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)[C@](C2)(C)CO 1 SMIT17363 TCMID_I_18102 itcm_i_25262 25263 pteroside z 169737 CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C(C2)(C)C CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C(C2)(C)C 1 TCMID_I_18117 itcm_i_25263 25264 pteroside d 169738 CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C([C@H]2O)(C)C CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C([C@H]2O)(C)C 1 TCMID_I_18107 itcm_i_25264 25265 aconosine 170126 CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC 0 TCMID_I_32773 itcm_i_25265 25266 alfalfa 170570 COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC 2 TCMID_I_38472 itcm_i_25266 25267 galanol B 171174 C[C@]1(CC23C[C@H](C(=O)C([C@H](C[C@@H](C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)(C)C)O)O C[C@]1(CC23C[C@H](C(=O)C([C@H](C[C@@H](C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)(C)C)O)O 0 TCMID_I_36245 itcm_i_25267 25268 valeranone 171455 CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C 0 SMIT18148 TCMID_I_22297 itcm_i_25268 25269 5-o-methylembelin 171489 CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_14340 itcm_i_25269 25270 1-decen-3-one 171530 CCCCCCCC(=O)C=C CCCCCCCC(=O)C=C 0 TCMID_I_29472 itcm_i_25270 25271 aciphyllicacid 171568 C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O 0 TCMID_I_549 itcm_i_25271 25272 6-camphene 172682 CC1(C2CCC(C2)C1=C)C.COC1=CC=CC=C1O CC1(C2CCC(C2)C1=C)C.COC1=CC=CC=C1O 1 TCMID_I_43174 itcm_i_25272 25273 abruquinone a 172847 COC1=C(C=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC COC1=C(C=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC 1 TCMID_I_23 itcm_i_25273 25274 sterols 173182 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C.CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C(C)C.C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C.CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C(C)C.C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_32783 itcm_i_25274 25275 abellamide 173952 C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 4 TCMID_I_1126 | TCMID_I_2006 | TCMID_I_26366 itcm_i_25275 25276 peroxyhypocrellin 174197 CC(=O)C1C(=C(C2=C3C14C(C(C5=C(C(=O)C(C6=C(C53)C7=C2C(=O)C=C(C7C(=C6)OC)OC)O)OC)OO4)(C)O)O)OC CC(=O)C1C(=C(C2=C3C14C(C(C5=C(C(=O)C(C6=C(C53)C7=C2C(=O)C=C(C7C(=C6)OC)OC)O)OC)OO4)(C)O)O)OC 0 TCMID_I_16961 itcm_i_25276 25277 meliatoxin b1 174647 CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C 1 TCMID_I_13665 itcm_i_25277 25278 ponfolin 174673 CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC(C)(C)C=C)C CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC(C)(C)C=C)C 2 TCMID_I_17692 itcm_i_25278 25279 cypripedin 174864 COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O 2 TCMID_I_4583 itcm_i_25279 25280 2-Oxabicyclo[ 2.2.2] octan-6-ol, 1, 3, 3-trimethyl-, acetate 175002 CC(=O)OC1CC2CCC1(OC2(C)C)C CC(=O)OC1CC2CCC1(OC2(C)C)C 0 TCMID_I_40731 itcm_i_25280 25281 5-pregnene-3β,16α,20α-triol 175495 CC1C(C(C(C(O1)OC(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O CC1C(C(C(C(O1)OC(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O 0 TCMID_I_17788 itcm_i_25281 25282 curcusones B 175944 C[C@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C C[C@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C 0 TCMID_I_37413 itcm_i_25282 25283 cantalasaponin 3 175951 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(C9OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(C9OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_3092 itcm_i_25283 25284 hupehenisine 176013 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 0 TCMID_I_9683 itcm_i_25284 25285 roxburicacid 176091 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3([C@H](CC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)O)C)[C@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3([C@H](CC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)O)C)[C@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_18955 | TCMID_I_31926 itcm_i_25285 25286 Bicyclo［3． 1． 1］heptane,6,6-dimethyl-2-methylene 176363 CC1=CCC(CC1)C(=C)C.CC1=CCC2CC1C2(C)C.CC(C)C1CCC(=C)C=C1.CC1(C2CCC(=C)C1C2)C CC1=CCC(CC1)C(=C)C.CC1=CCC2CC1C2(C)C.CC(C)C1CCC(=C)C=C1.CC1(C2CCC(=C)C1C2)C 0 TCMID_I_41813 itcm_i_25286 25287 petunidin-3-glucoside 176449 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] 3 TCMID_I_17013 itcm_i_25287 25288 cyanidin-3-o-β-d-galactoside 176458 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O 1 TCMID_I_4438 itcm_i_25288 25289 spherosin 176471 COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2 COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2 2 TCMID_I_20135 itcm_i_25289 25290 octadecadienoic acid,methyl ester 176473 CCCCCCCCCCCCCC=CC=CC(=O)OC CCCCCCCCCCCCCC=CC=CC(=O)OC 0 TCMID_I_32789 itcm_i_25290 25291 ulopterol 176475 CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O 2 TCMID_I_22178 itcm_i_25291 25292 momordin iic 176597 C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 TCMID_I_14902 itcm_i_25292 25293 3,14-dihydroangustine 176611 C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4 C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4 3 TCMID_I_5539 itcm_i_25293 25294 ouratea-catechin 176920 COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_38083 itcm_i_25294 25295 5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran 176929 COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC 3 TCMID_I_10663 itcm_i_25295 25296 aristolochicacid iva methyl ester 176931 COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)OC 3 TCMID_I_1720 itcm_i_25296 25297 (+)-preocoteine 176968 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)O)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)O)OC)OC 2 TCMID_I_39476 itcm_i_25297 25298 gb2a 176988 C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O 4 TCMID_I_8245 | TCMID_I_31011 itcm_i_25298 25299 helioxanthin 177023 C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 3 TCMID_I_9322 itcm_i_25299 25300 3,4-dioxymethylene-5-methoxy-1-(1-oxo-propyl)benzene 177099 CCC(=O)C1=CC2=C(C(=C1)OC)OCO2 CCC(=O)C1=CC2=C(C(=C1)OC)OCO2 1 TCMID_I_6478 itcm_i_25300 25301 methylripario-chromene 177148 CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)OC 1 TCMID_I_37496 itcm_i_25301 25302 (3s)-vestitol 177149 COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O 2 TCMID_I_22421 | TCMID_I_32790 MOL000500 itcm_i_25302 25303 congmuyanoside b 177239 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C 0 TCMID_I_3977 itcm_i_25303 25304 (-)-spinosine 177294 COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC 2 TCMID_I_35621 itcm_i_25304 25305 segetalins,e 177316 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65 3 TCMID_I_28439 itcm_i_25305 25306 3,8-dihydroxyquinoline 177338 C1=CC2=CC(=CN=C2C(=C1)O)O C1=CC2=CC(=CN=C2C(=C1)O)O 2 TCMID_I_28929 itcm_i_25306 25307 [+]-Aromadendrene 177445 C[C@H]1CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C C[C@H]1CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C 0 TCMID_I_35217 itcm_i_25307 25308 daucene 7235-40-7 177773 CC1=CCC2(CCC(=C2CC1)C(C)C)C CC1=CCC2(CCC(=C2CC1)C(C)C)C 0 SMIT00628 TCMID_I_4674 itcm_i_25308 25309 cryptolepinone 178034 CN1C2=CC=CC=C2C(=O)C3=C1C4=CC=CC=C4N3 CN1C2=CC=CC=C2C(=O)C3=C1C4=CC=CC=C4N3 4 TCMID_I_4281 itcm_i_25309 25310 gigantriocin 178221 CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O 0 TCMID_I_8380 | TCMID_I_31024 itcm_i_25310 25311 helianthussaponin 2 178524 CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)CO)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)CO)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O 0 TCMID_I_9296 itcm_i_25311 25312 (25r)-5α-spirostan-3β,6α,23α-triol-6-o-β-d-glucopyranoside 179089 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)OC18C(CC(CO8)C)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)OC18C(CC(CO8)C)O 0 TCMID_I_20200 itcm_i_25312 25313 mallotophenone 179090 CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O 2 TCMID_I_13425 itcm_i_25313 25314 ancistrotectorine 179169 C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC 3 TCMID_I_35978 itcm_i_25314 25315 eurylene 179304 CC(=CCC[C@@](C)([C@H]1CC[C@@](O1)(C)[C@@H](CC[C@@H]([C@]2(CC[C@@H](O2)[C@](C)(CCC=C(C)C)O)C)OC(=O)C)OC(=O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@](O1)(C)[C@@H](CC[C@@H]([C@]2(CC[C@@H](O2)[C@](C)(CCC=C(C)C)O)C)OC(=O)C)OC(=O)C)O)C 0 TCMID_I_7654 itcm_i_25315 25316 physcion-1 179377 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC 4 TCMID_I_32792 itcm_i_25316 25317 theviridoside 179396 COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_21311 itcm_i_25317 25318 5,7-dihydroxy-2,6,8-trimethylchromone 179520 CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O 2 TCMID_I_6166 itcm_i_25318 25319 6,7-dihydroxy-1,1-dimeth yl-1,2,3,4-tetrahydro-isoquinoline 179606 COC1=C(C2=C(CCNC2)C=C1)OC COC1=C(C2=C(CCNC2)C=C1)OC 1 TCMID_I_5861 itcm_i_25319 25320 osmundalin 179655 C[C@H]1[C@@H](C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]1[C@@H](C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_16245 itcm_i_25320 25321 phlegmariurine a 179733 C[C@@H]1CC2=C3CCCN(CCC[C@@H]3C(=O)C2)C(=O)C1 C[C@@H]1CC2=C3CCCN(CCC[C@@H]3C(=O)C2)C(=O)C1 0 TCMID_I_17140 itcm_i_25321 25322 phlegmariurine b 179734 CC1CC2CC(=O)C3=C2CCCN(CCC3)C(=O)C1 CC1CC2CC(=O)C3=C2CCCN(CCC3)C(=O)C1 0 TCMID_I_17141 itcm_i_25322 25323 annocin-10-one 180161 CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O 0 TCMID_I_1315 itcm_i_25323 25324 macranthol 180210 C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C(=C2)C3=C(C=CC(=C3)CC=C)O)O)CC=C C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C(=C2)C3=C(C=CC(=C3)CC=C)O)O)CC=C 3 TCMID_I_26891 itcm_i_25324 25325 3',4'-methylenedioxy-7-hydroxy-6-isopentenylflavone 180439 CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C 3 TCMID_I_14364 | TCMID_I_31608 itcm_i_25325 25326 23,24-dihydrocucurbitacin D 180535 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O 0 TCMID_I_41587 | TCMID_I_4327 itcm_i_25326 25327 gluroside 180538 C[C@@]1(CC[C@H]2[C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@@]1(CC[C@H]2[C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT15640 TCMID_I_8767 itcm_i_25327 25328 demethoxymatteucinol 180550 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O 2 TCMID_I_5047 itcm_i_25328 25329 (6r,7r,8r)-goniodiol 180702 C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O 1 TCMID_I_8933 itcm_i_25329 25330 vellerol 180721 C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O 0 TCMID_I_22350 itcm_i_25330 25331 4-O-β-D-glucopyranosyloxybenzoic acid methyl ester 180953 C1=CC=C(C(=C1)COC(=O)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC=C(C(=C1)COC(=O)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_32796 | TCMID_I_39750 itcm_i_25331 25332 thaliadanine 181119 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC 4 TCMID_I_21221 itcm_i_25332 25333 bocconoline 181121 CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO 3 TCMID_I_2523 itcm_i_25333 25334 saupirin 181128 C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO 0 TCMID_I_19399 itcm_i_25334 25335 dihydrocucurbitacin f-25-acetate 181183 CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O 0 TCMID_I_5575 itcm_i_25335 25336 furandiol 181229 C[C@@]1(CC2=COC=C2[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O C[C@@]1(CC2=COC=C2[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O 1 TCMID_I_8012 itcm_i_25336 25337 tagitinin a 181254 C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_20593 itcm_i_25337 25338 trisflavaspidicacid 181469 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O)O)C)O 2 TCMID_I_22017 itcm_i_25338 25339 lunularin 181511 C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O 2 TCMID_I_13078 itcm_i_25339 25340 erythro-murrangatin 181514 CC(=C)[C@@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(=C)[C@@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 TCMID_I_15101 | TCMID_I_15099 itcm_i_25340 25341 psyllicacid 181572 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 TCMID_I_18082 | TCMID_I_31860 itcm_i_25341 25342 3,5-octadiene-2-one 181575 CCC=CC=CC(=O)C CCC=CC=CC(=O)C 0 TCMID_I_15953 itcm_i_25342 25343 orchinol 181686 COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC 2 TCMID_I_16158 | TCMID_I_41961 itcm_i_25343 25344 5-heptadecylresorcinol 181700 CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_35719 itcm_i_25344 25345 volkenin 181811 C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1[C@H](C=C[C@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_22592 itcm_i_25345 25346 akuammigine pseudoindoxyl 181921 CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4 CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4 1 TCMID_I_826 | TCMID_I_11641 | TCMID_I_18540 itcm_i_25346 25347 pratorimine 181937 COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)O COC1=C(C=C2C(=C1)C3=CC=CC4=C3N(C2=O)C=C4)O 4 TCMID_I_17755 itcm_i_25347 25348 (-)-attavenustine 181939 COC1=C(C=C2CCN3CC4=CC(=C(C=C4C[C@H]3C2=C1)O)O)O COC1=C(C=C2CCN3CC4=CC(=C(C=C4C[C@H]3C2=C1)O)O)O 2 TCMID_I_35628 itcm_i_25348 25349 pessoine 181940 COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)O COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)O 2 TCMID_I_16992 | TCMID_I_35620 itcm_i_25349 25350 cedeodarin 182026 CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_32797 itcm_i_25350 25351 rutacultin 182049 CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC 2 TCMID_I_19064 itcm_i_25351 25352 4-methoxy-1-methyl-2-quinolone 182073 CN1C2=CC=CC=C2C(=CC1=O)OC CN1C2=CC=CC=C2C(=CC1=O)OC 2 TCMID_I_14030 itcm_i_25352 25353 melissane 182192 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C 0 TCMID_I_13679 itcm_i_25353 25354 secalonic acid b 182227 C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O 2 TCMID_I_25315 itcm_i_25354 25355 thaliglucinone 182266 CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC 4 SMIT17928 TCMID_I_21241 itcm_i_25355 25356 saxalin 182277 CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)Cl CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)Cl 3 TCMID_I_19415 itcm_i_25356 25357 mandarone a 182295 CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O 1 TCMID_I_13470 itcm_i_25357 25358 5-o-methylringenin 182315 COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O 2 TCMID_I_14605 | TCMID_I_40161 itcm_i_25358 25359 2,2,4,4-Tetramethyloctane 182333 CCCCC(C)(C)CC(C)(C)C CCCCC(C)(C)CC(C)(C)C 0 TCMID_I_40733 itcm_i_25359 25360 mussaenoside acid 182423 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_38301 | TCMID_I_15125 itcm_i_25360 25361 3-(1,1-dimethyl allyl)herniarin 182622 CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O 2 SMIT18984 TCMID_I_6305 itcm_i_25361 25362 pseudosmiglabrin 182678 CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C 3 TCMID_I_18049 itcm_i_25362 25363 assamicadine 182761 CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C 0 TCMID_I_1912 itcm_i_25363 25364 (?)-ampelopsin a 182999 C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O 4 TCMID_I_1076 | TCMID_I_1075 itcm_i_25364 25365 myrciacitrin i 183137 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)O)O)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)O)O)O 2 TCMID_I_15139 itcm_i_25365 25366 myrciacitrin ii 183138 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O 2 TCMID_I_15140 itcm_i_25366 25367 myrciaphenone b 183139 CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O 2 TCMID_I_15144 itcm_i_25367 25368 6aα,12aα-12a-hydroxyelliptone 183157 COC1=C(C=C2C(=C1)[C@@]3([C@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC COC1=C(C=C2C(=C1)[C@@]3([C@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC 3 TCMID_I_10066 itcm_i_25368 25369 6-methoxy-2-[2-(4'-methoxyphenyl)ethyl] chro-mone 183244 COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)OC COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)OC 3 TCMID_I_13993 | TCMID_I_31563 itcm_i_25369 25370 5,3'-dihydroxy-6,7,4',5'-tetramethoxyflavone 183329 COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O 3 TCMID_I_6147 itcm_i_25370 25371 3'-hydroxy-5,6,7,8,4'-pentamethoxyflavone 183466 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O 3 TCMID_I_10593 itcm_i_25371 25372 aristolactam fii 183523 COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)O COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)O 3 TCMID_I_1696 | TCMID_I_32798 | TCMID_I_32799 itcm_i_25372 25373 laciniatoside v 183537 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCO)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCO)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_24583 itcm_i_25373 25374 arerine a 183645 COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 3 TCMID_I_1659 itcm_i_25374 25375 3,3'-biplumbagin 183757 CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C 2 TCMID_I_2402 | TCMID_I_40734 itcm_i_25375 25376 kaneric acid 183863 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_36678 | TCMID_I_36686 itcm_i_25376 25377 dehydrostephalagine 183900 CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5 CN1CCC2=C3C1=CC4=CC=CC=C4C3=C5C(=C2OC)OCO5 3 TCMID_I_4969 itcm_i_25377 25378 Urabain 184021 COC1=C(C2=C3C(=C1)CCNC3=C(C4=CC=CC=C42)C5=C6C7=C(C8=CC=CC=C85)C(=C(C=C7CCN6)OC)OC)OC COC1=C(C2=C3C(=C1)CCNC3=C(C4=CC=CC=C42)C5=C6C7=C(C8=CC=CC=C85)C(=C(C=C7CCN6)OC)OC)OC 6 TCMID_I_35588 itcm_i_25378 25379 tatsinine 184023 CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6O)O)OC)O)O)O)C CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6O)O)OC)O)O)O)C 0 TCMID_I_20712 itcm_i_25379 25380 piperadione 184116 CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=O 3 TCMID_I_17415 itcm_i_25380 25381 rescinmidine 184180 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)CCC6=CC(=C(C(=C6)OC)OC)OC CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)CCC6=CC(=C(C(=C6)OC)OC)OC 3 TCMID_I_18614 itcm_i_25381 25382 melandrin 184285 C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O 2 TCMID_I_13650 itcm_i_25382 25383 kazinol f 184311 CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C CC(=CCC1=C(C(=C(C=C1CCCC2=C(C=C(C=C2)O)O)O)O)CC=C(C)C)C 2 TCMID_I_12184 itcm_i_25383 25384 prostephaberrine 184517 CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC 1 TCMID_I_17943 itcm_i_25384 25385 hydroxymuscopyridine a 184938 CC1CCCCCCCC(C2=CC=CC(=N2)C1)O CC1CCCCCCCC(C2=CC=CC(=N2)C1)O 1 TCMID_I_10531 itcm_i_25385 25386 hydroxymuscopyridine b 184939 CC1CCCCCCCCC2=NC(=CC=C2)C1O CC1CCCCCCCCC2=NC(=CC=C2)C1O 1 TCMID_I_10532 itcm_i_25386 25387 pedicellanin 184983 C1CC(OC(=O)C1)C2=CC=C(C=C2)O C1CC(OC(=O)C1)C2=CC=C(C=C2)O 1 TCMID_I_16749 itcm_i_25387 25388 foresticine 185130 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)O)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)O)OC)COC 0 TCMID_I_7879 itcm_i_25388 25389 junceellin 185184 C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_11941 itcm_i_25389 25390 deltatsine 185185 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)COC 0 TCMID_I_5037 itcm_i_25390 25391 2-n-pentylquinoline 185231 CCCCCC1=NC2=CC=CC=C2C=C1 CCCCCC1=NC2=CC=CC=C2C=C1 2 TCMID_I_16885 itcm_i_25391 25392 krepowine 185262 CC(=O)O[C@@H]1C[C@@H]2C3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1 CC(=O)O[C@@H]1C[C@@H]2C3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1 1 TCMID_I_12292 itcm_i_25392 25393 lupeolβ-phenyl propiote 185302 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C 1 TCMID_I_13095 itcm_i_25393 25394 delbonine 185387 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)OC)O)COC CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)OC)O)COC 0 TCMID_I_4997 itcm_i_25394 25395 tricyclo［5． 4． 0． 0(2,8)］undec- 9- ene,2,6,6,9- tetramethyl- ,(1R,2S,7R,8R)-(+ )- 185388 C[C@@H]1CC([C@]2(C=C[C@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)OC4CC(=O)OC4)(C)C C[C@@H]1CC([C@]2(C=C[C@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)OC4CC(=O)OC4)(C)C 1 TCMID_I_42537 itcm_i_25395 25396 teurilene 185415 CC(=CCC[C@@](C)([C@H]1CC[C@](O1)(C)[C@@H]2CC[C@@H](O2)[C@@]3(CC[C@H](O3)[C@@](C)(CCC=C(C)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@](O1)(C)[C@@H]2CC[C@@H](O2)[C@@]3(CC[C@H](O3)[C@@](C)(CCC=C(C)C)O)C)O)C 0 TCMID_I_21214 itcm_i_25396 25397 Acetonylchelerythrine 185516 CC(=O)C[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 CC(=O)C[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 3 TCMID_I_113 itcm_i_25397 25398 pisiferol 185553 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O 1 TCMID_I_17477 itcm_i_25398 25399 4'-hydroxy-7-methoxyflavan 185609 COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C=C1 COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C=C1 2 TCMID_I_10402 itcm_i_25399 25400 12α-hydroxydolineone 185648 C1[C@@H]2[C@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O C1[C@@H]2[C@](C3=CC4=C(C=C3O1)OCO4)(C(=O)C5=C(O2)C=C6C(=C5)C=CO6)O 3 TCMID_I_10058 | TCMID_I_31186 itcm_i_25400 25401 commersonine 185997 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C 0 TCMID_I_3942 itcm_i_25401 25402 praeroside v 186030 C[C@@H]1CC[C@@H]2[C@@H](CC(=O)C[C@@H]2[C@@]13C[C@@H](OC3=O)C4=COC=C4)C C[C@@H]1CC[C@@H]2[C@@H](CC(=O)C[C@@H]2[C@@]13C[C@@H](OC3=O)C4=COC=C4)C 1 TCMID_I_17746 itcm_i_25402 25403 palustrin 186128 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC(=O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC(=O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_29358 itcm_i_25403 25404 trapezifolixanthone 188341 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=CC=C4O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=CC=C4O)O)C=CC(O2)(C)C)C 3 TCMID_I_21487 itcm_i_25404 25405 arerine c 188439 CC(=O)C1=NC=CC2=C1NC3=C2C=CC(=C3)OC CC(=O)C1=NC=CC2=C1NC3=C2C=CC(=C3)OC 3 TCMID_I_1661 itcm_i_25405 25406 murraxocin 188750 CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O 2 TCMID_I_25459 | TCMID_I_15092 itcm_i_25406 25407 linearolactone 188840 C[C@]12C[C@@H](OC(=O)[C@H]1CCC34[C@H]2C=CC=C3C(=O)OC4)C5=COC=C5 C[C@]12C[C@@H](OC(=O)[C@H]1CCC34[C@H]2C=CC=C3C(=O)OC4)C5=COC=C5 1 TCMID_I_12873 itcm_i_25407 25408 isoformosanine 188999 C[C@@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 TCMID_I_11423 itcm_i_25408 25409 ５,７′-biphyscion 189101 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=C(C=C6O)C)OC)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=C(C=C6O)C)OC)O 4 TCMID_I_42694 itcm_i_25409 25410 oleanderol 189260 CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)CO 0 TCMID_I_36684 itcm_i_25410 25411 butyrylma ilotochromene 189457 CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C CCCC(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C(=O)C)O)C)OC)O)C=CC(O2)(C)C 2 TCMID_I_2810 | TCMID_I_30699 itcm_i_25411 25412 hymexelsin 189520 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O 2 TCMID_I_28332 itcm_i_25412 25413 5-methoxy-6,7-methylenedioxyflavone 189609 COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4 COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4 3 TCMID_I_14010 itcm_i_25413 25414 2-hydroxy-3-formyl-7-methoxycarbazole 119736-83-3 189687 COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O 3 SMIT00957 TCMID_I_10125 MOL003988 itcm_i_25414 25415 Medicago 190921 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7([C@@H](C[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7([C@@H](C[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)C)O)O)O)O)O 0 TCMID_I_32812 itcm_i_25415 25416 bruceolline,b 190939 C1=CC2=C(C3=C4N2C(=O)C=CC4=NC=C3)C(=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O C1=CC2=C(C3=C4N2C(=O)C=CC4=NC=C3)C(=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O 4 TCMID_I_28074 itcm_i_25416 25417 ganoine ii 191010 C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2] C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.C1=CC(=C(C=C1O)C(=O)CC(C(=O)[O-])O)NC=O.[Ca+2] 2 TCMID_I_31006 itcm_i_25417 25418 (2S,3S)- pterosin S- 14- O- β-glucopyranoside 191640 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O 1 TCMID_I_41787 | TCMID_I_18112 itcm_i_25418 25419 cudranone 191694 CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C=C2O)OC)O)C CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C=C2O)OC)O)C 2 TCMID_I_4337 itcm_i_25419 25420 squasapogenol 192439 C[C@@]12CC[C@@]3(C(=C1CC(C[C@H]2O)(C)C)C=C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C C[C@@]12CC[C@@]3(C(=C1CC(C[C@H]2O)(C)C)C=C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C 0 TCMID_I_20234 itcm_i_25420 25421 lantaiursolicacid 192487 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)C)C)C)[C@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)C)C)C)[C@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_12487 | TCMID_I_31414 itcm_i_25421 25422 swertiapunimarin 192515 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 TCMID_I_20496 itcm_i_25422 25423 taipaienine i 192522 C[C@@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CC[C@@](C4)(C)O)C[C@H]5[C@H]3CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CC[C@@](C4)(C)O)C[C@H]5[C@H]3CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C 0 TCMID_I_25224 | TCMID_I_20608 itcm_i_25423 25424 zhebeiresinol 192547 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3COC(=O)[C@H]3CO2 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3COC(=O)[C@H]3CO2 1 TCMID_I_22980 itcm_i_25424 25425 lucyin 192614 C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)C)(C)C=O)O C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC([C@H](C5)O)(C)C)C(=O)O)C)C)(C)C=O)O 0 TCMID_I_13055 | TCMID_I_25557 itcm_i_25425 25426 woodorien 192694 COC(=O)C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT18229 TCMID_I_22705 itcm_i_25426 25427 serrantinine 192814 C[C@H]1C[N+]2(CCCC23CCC4C3([C@H]1O)CC(=O)CC4)[O-] C[C@H]1C[N+]2(CCCC23CCC4C3([C@H]1O)CC(=O)CC4)[O-] 0 TCMID_I_19749 itcm_i_25427 25428 pakistamine 193238 CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC 3 TCMID_I_16526 itcm_i_25428 25429 D-thevetose 193394 C[C@H]([C@H]([C@@H]([C@H](C=O)O)OC)O)O C[C@H]([C@H]([C@@H]([C@H](C=O)O)OC)O)O 0 TCMID_I_39044 itcm_i_25429 25430 myrsinene 193710 CC1C[C@H]2CCCC3[N+]2([C@H](C1)CCC3)[O-] CC1C[C@H]2CCCC3[N+]2([C@H](C1)CCC3)[O-] 0 TCMID_I_32817 itcm_i_25430 25431 6,10,14-hexadecatrien-1-ol,3,7,11,15-tetramethyl- 193857 CC(CCC=C(C)CCC=C(C)CCC=C(C)C)CCO CC(CCC=C(C)CCC=C(C)CCC=C(C)C)CCO 0 TCMID_I_40735 itcm_i_25431 25432 ancistrocladidine 193880 C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC 3 TCMID_I_1141 itcm_i_25432 25433 5-Hydroxypyrrolidine-2-one 194148 C1CC(=O)NC1O C1CC(=O)NC1O 0 TCMID_I_36944 itcm_i_25433 25434 1β-hydroxyilicicacid 194158 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C 0 TCMID_I_10222 itcm_i_25434 25435 wulingzhicacid 194979 CC1(CCC2C(=CCC3C2(CCC(C3C(=O)OC)O)C)C1)C(CO)O CC1(CCC2C(=CCC3C2(CCC(C3C(=O)OC)O)C)C1)C(CO)O 0 TCMID_I_22723 | TCMID_I_23768 | TCMID_I_28860 | TCMID_I_29616 itcm_i_25435 25436 yemuoside ym10 195123 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O 0 TCMID_I_32255 itcm_i_25436 25437 leiocarpaquinone 195147 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3C(=O)OC)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3C(=O)OC)O)O 2 TCMID_I_12601 itcm_i_25437 25438 sigmoidin e 195173 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C 2 TCMID_I_19872 itcm_i_25438 25439 pingbeidinoside 125309-97-9 195430 C[C@]12CCC3C(C1C[C@H]([C@@H]2[C@](C)([C@@H]([C@@H]4[C@H]([C@@]([C@H]([C@](O4)(C)OC5CCCNC5)O)(C)O)O)O)O)O)CC=C6[C@@]3(CC[C@@H](C6)O)C C[C@]12CCC3C(C1C[C@H]([C@@H]2[C@](C)([C@@H]([C@@H]4[C@H]([C@@]([C@H]([C@](O4)(C)OC5CCCNC5)O)(C)O)O)O)O)O)CC=C6[C@@]3(CC[C@@H](C6)O)C 0 SMIT00771 TCMID_I_17365 itcm_i_25439 25440 polysaccharides 195670 CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OCC4C(C(C(C(O4)O)O)O)O)NC(=O)C)O)OC(=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O 0 TCMID_I_24477 itcm_i_25440 25441 hancolupenol lia 195723 CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C 0 TCMID_I_31060 | TCMID_I_9213 itcm_i_25441 25442 periandradulcin b 195801 CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C=O)C(=O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C=O)C(=O)O)O)O)O)O)O)O)O 0 TCMID_I_16906 itcm_i_25442 25443 periandradulcin c 195802 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C=O)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C=O)C(=O)O)O)O)CO)O)O)O)O)O 0 TCMID_I_16907 itcm_i_25443 25444 shihunidine 195809 CN1CCCC12C3=CC=CC=C3C(=O)N2 CN1CCCC12C3=CC=CC=C3C(=O)N2 1 SMIT17693 TCMID_I_19787 itcm_i_25444 25445 8-acetyl-14-benzoylchasmanine 196058 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC 1 TCMID_I_331 | TCMID_I_5472 itcm_i_25445 25446 Cis-10- nineteen carbon acid 196225 C[C@@]1(CC[C@H](C1(C)C)C(=O)C2=CC=C(C=C2)OC)C(=O)O C[C@@]1(CC[C@H](C1(C)C)C(=O)C2=CC=C(C=C2)OC)C(=O)O 1 TCMID_I_37465 itcm_i_25446 25447 splendidine 196452 COC1=C(C2=C3C(=C1)C(=CN=C3C(=O)C4=CC=CC=C42)OC)OC COC1=C(C2=C3C(=C1)C(=CN=C3C(=O)C4=CC=CC=C42)OC)OC 3 TCMID_I_29802 itcm_i_25447 25448 palmarumycin cp1 196959 C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2 C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2 3 TCMID_I_16541 itcm_i_25448 25449 micheline a 197018 CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=CC=CC=C54)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=CC=CC=C54)O)OCO3 2 TCMID_I_14821 itcm_i_25449 25450 2-hexyl-5-propylbenzene-1,3-diol 197183 CCCCCCC1=C(C=C(C=C1O)CCC)O CCCCCCC1=C(C=C(C=C1O)CCC)O 1 TCMID_I_40736 itcm_i_25450 25451 tripterygone 138570-50-0 197388 CC1=C(C(=O)C=C2C1(CCC3C2CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O CC1=C(C(=O)C=C2C1(CCC3C2CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O 0 SMIT00527 | SMIT00890 TCMID_I_21976 | TCMID_I_31241 itcm_i_25451 25452 yiyeliangwanoside iii 197445 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)OC(=O)C)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)OC(=O)C)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O 0 TCMID_I_22900 itcm_i_25452 25453 podoandin 197463 CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C 0 TCMID_I_17572 itcm_i_25453 25454 macrostemonoside a 143049-26-7 197480 C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 0 SMIT00705 TCMID_I_13319 itcm_i_25454 25455 sophoraflavoside ii 197561 CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O 0 SMIT17756 TCMID_I_20074 itcm_i_25455 25456 sophoraflavoside iii 197563 CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(C(C(O9)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(C(C(O9)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O 0 SMIT17757 TCMID_I_20075 itcm_i_25456 25457 ardipusilloside ii 197642 C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C=O C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C=O TCMID_I_1627 itcm_i_25457 25458 (r)-peucedanol 7-o-β-d-glucopyranoside 197658 CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O)O CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O)O 2 TCMID_I_17020 itcm_i_25458 25459 moracin m 3'-o-β-d-glucopyranoside 197721 C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_14955 itcm_i_25459 25460 isochondrodendrin 197726 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC 4 TCMID_I_11326 | TCMID_I_24061 | TCMID_I_37331 itcm_i_25460 25461 diterpenoid ef-d 198036 CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C 0 TCMID_I_6520 itcm_i_25461 25462 rhodojaponin ii 198051 CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O 0 SMIT17464 TCMID_I_18785 itcm_i_25462 25463 methyl epipodophyllate 7'-o-β-d-glucopyranos-yl-(1→6)-β-d-glucopyranoside 198369 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I 1 TCMID_I_14393 itcm_i_25463 25464 manniflavanone 198549 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O 4 TCMID_I_13495 itcm_i_25464 25465 alstovenine 199742 COC1=CC=CC2=C1C3=C(N2)[C@@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 COC1=CC=CC2=C1C3=C(N2)[C@@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 2 TCMID_I_1007 itcm_i_25465 25466 1-(3′,4′,5′-Trimethoxysilane)Ethylene bridge ketone 200101 CCC(=O)C1=CC(=C(C(=C1)OC)OC)OC CCC(=O)C1=CC(=C(C(=C1)OC)OC)OC 1 TCMID_I_42324 itcm_i_25466 25467 rauvanine 201052 C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC 2 TCMID_I_18541 itcm_i_25467 25468 urginin 202218 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CCC5=C4)O)C8=COC(=O)C=C8)C)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CCC5=C4)O)C8=COC(=O)C=C8)C)C)O)O)O)O 1 TCMID_I_22234 itcm_i_25468 25469 2-methyl-5-(1',2',3',4'-tetrahydroxybutyl)pyrazine 202926 CC1=CN=C(C=N1)[C@H]([C@@H]([C@@H](CO)O)O)O CC1=CN=C(C=N1)[C@H]([C@@H]([C@@H](CO)O)O)O 1 TCMID_I_14744 | TCMID_I_31681 itcm_i_25469 25470 3,4-dihydroxyphenethyl 204006 C1CN(CCC1C2=CC=C(C=C2)Cl)CCC3=CC(=C(C=C3)O)O.Br C1CN(CCC1C2=CC=C(C=C2)Cl)CCC3=CC(=C(C=C3)O)O.Br 2 TCMID_I_32830 itcm_i_25470 25471 dehydrobufotenine 205042 C[N+]1(CCC2=CNC3=C2C1=C(C=C3)O)C C[N+]1(CCC2=CNC3=C2C1=C(C=C3)O)C 2 TCMID_I_4883 itcm_i_25471 25472 (5r,6s)-6-acetoxy-5-hexadecanolide 205992 CCCCCCCCCC[C@@H]([C@H]1CCCC(=O)O1)OC(=O)C CCCCCCCCCC[C@@H]([C@H]1CCCC(=O)O1)OC(=O)C 0 TCMID_I_28477 itcm_i_25472 25473 desacetyl VLB 209294 CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O 3 TCMID_I_34371 itcm_i_25473 25474 4-hydroxystrychnine 22595-26-2 211181 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C(=CC=C7)O C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=C5C(=CC=C7)O 1 SMIT00535 TCMID_I_10733 itcm_i_25474 25475 Acid dodecyl ester 211194 CCCCCCCCCCCCOC(=O)C(CCC)CCC CCCCCCCCCCCCOC(=O)C(CCC)CCC 0 TCMID_I_32834 itcm_i_25475 25476 rubiadin primeveroside 213463 CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 2 TCMID_I_18985 itcm_i_25476 25477 8-paradol 213821 CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_23159 | TCMID_I_28763 itcm_i_25477 25478 taspine 215159 CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC 4 TCMID_I_20701 itcm_i_25478 25479 mesembrenone 216272 CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC 1 TCMID_I_13789 itcm_i_25479 25480 alchorneine 217611 CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)C 0 TCMID_I_871 itcm_i_25480 25481 haginin e 219100 C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O 2 TCMID_I_9189 itcm_i_25481 25482 4,4-dimethyl-1,7-heptanedioicacid 219213 CC(C)(CCC(=O)O)CCC(=O)O CC(C)(CCC(=O)O)CCC(=O)O 0 TCMID_I_6356 itcm_i_25482 25483 2,2',4,4'-Tetrahydroxybenzil 219592 C1=CC(=C(C=C1O)O)C(=O)C(=O)C2=C(C=C(C=C2)O)O C1=CC(=C(C=C1O)O)C(=O)C(=O)C2=C(C=C(C=C2)O)O 2 TCMID_I_12698 itcm_i_25483 25484 methyl-7-oxodehydroabietate 220347 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C 1 TCMID_I_32860 itcm_i_25484 25485 α-santonin 221071 C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C 0 TCMID_I_19298 | TCMID_I_25339 itcm_i_25485 25486 chrysarobin 221502 CC1=CC2=C(C=C3C(=C2)C=CC(=C3O)O)C(=C1)O CC1=CC2=C(C=C3C(=C2)C=CC(=C3O)O)C(=C1)O 3 SMIT14656 TCMID_I_3598 itcm_i_25486 25487 2-Ethyl-2,4,5-trimethyl-1,3-dioxolane 221881 CCC1(OC(C(O1)C)C)C CCC1(OC(C(O1)C)C)C 0 TCMID_I_40278 itcm_i_25487 25488 5α-androstan-3,17-dione 222865 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 TCMID_I_1165 itcm_i_25488 25489 Prophthalide A 223824 C1C2=CC=CC3=C2C(=CC=C3)C(=O)O1 C1C2=CC=CC3=C2C(=CC=C3)C(=O)O1 2 TCMID_I_36936 itcm_i_25489 25490 α-amyrin 638-95-9 225688 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C 0 SMIT00056 TCMID_I_1110 | TCMID_I_6824 | TCMID_I_37294 itcm_i_25490 25491 β-amyrin 225689 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C 0 TCMID_I_1113 itcm_i_25491 25492 s-methyl cysteine 225710 CSCC(C(=O)O)N CSCC(C(=O)O)N 0 TCMID_I_14270 itcm_i_25492 25493 xylopinine 226520 COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC 2 TCMID_I_22804 itcm_i_25493 25494 Acid decyl ester 228695 CCCCCCCCCCOC(=O)CBr CCCCCCCCCCOC(=O)CBr 0 TCMID_I_32867 itcm_i_25494 25495 isoxanthopterin-6-carboxylicacid 229078 C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N 2 TCMID_I_11782 | TCMID_I_30110 itcm_i_25495 25496 Undecyl formate 229382 CCCCCCCCCCCOC=O CCCCCCCCCCCOC=O 0 TCMID_I_32868 itcm_i_25496 25497 l-arctigenin 230232 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC 2 SMIT14364 TCMID_I_1621 itcm_i_25497 25498 graminenb-oxide 230284 C[N+](C)(CC1=CNC2=CC=CC=C21)[O-] C[N+](C)(CC1=CNC2=CC=CC=C21)[O-] 2 TCMID_I_8972 | TCMID_I_25632 itcm_i_25498 25499 (1R)- camphor 230921 C[C@@]12CC[C@H](C1(C)C)CC2=O C[C@@]12CC[C@H](C1(C)C)CC2=O 0 TCMID_I_32870 itcm_i_25499 25500 2-Pentanoyl furan 231325 CCCCC(=O)C1=CC=CO1 CCCCC(=O)C1=CC=CO1 1 TCMID_I_36573 itcm_i_25500 25501 solandulcidine 231410 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 0 TCMID_I_30080 itcm_i_25501 25502 fuscaxanthone c 231412 CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC=C(C)C)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC=C(C)C)OC)C 3 TCMID_I_8031 itcm_i_25502 25503 α-limonene diepoxide 232703 CC12CCC(CC1O2)C3(CO3)C CC12CCC(CC1O2)C3(CO3)C 0 TCMID_I_36854 itcm_i_25503 25504 4-hydroxy-2-carboxyanthraquinone 235576 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)O 2 TCMID_I_9890 itcm_i_25504 25505 β-hydrojuglone 237108 C1CC(=O)C2=C(C1=O)C=CC=C2O C1CC(=O)C2=C(C1=O)C=CC=C2O 1 TCMID_I_9719 | TCMID_I_31135 itcm_i_25505 25506 trans-2-phenylcyclopropane-1-carboxylic acid 237413 C1[C@H]([C@@H]1C(=O)O)C2=CC=CC=C2 C1[C@H]([C@@H]1C(=O)O)C2=CC=CC=C2 1 TCMID_I_24899 itcm_i_25506 25507 β-santonin 237619 C[C@@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C C[C@@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C 0 TCMID_I_19299 | TCMID_I_25338 itcm_i_25507 25508 5,7-dihydroxyflavanone 238782 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 TCMID_I_40743 | TCMID_I_40744 itcm_i_25508 25509 2-phenyl-propane-1,1-diol diacetate 239459 CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C 1 TCMID_I_40745 itcm_i_25509 25510 1-acetyl-4-isopropylidene-cyclopentene 240188 CC(=C1CC=C(C1)C(=O)C)C CC(=C1CC=C(C1)C(=O)C)C 0 TCMID_I_441 itcm_i_25510 25511 2,6-dimethoxy-p-cresol 240925 CC1=CC(=C(C(=C1)OC)O)OC CC1=CC(=C(C(=C1)OC)O)OC 1 TCMID_I_40746 itcm_i_25511 25512 bis(2-hydroxyphenyl)methyl ether 241207 C1=CC=C(C(=C1)COCC2=CC=CC=C2O)O C1=CC=C(C(=C1)COCC2=CC=CC=C2O)O 2 TCMID_I_2471 itcm_i_25512 25513 beta-lumicolchicine 244898 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC 1 TCMID_I_25556 itcm_i_25513 25514 2,6-di-c-methyl-nicotinicacid 3,5-diethyl ester 245983 CCOC(=O)C1=CC(=C(N=C1C)C)C(=O)OCC CCOC(=O)C1=CC(=C(N=C1C)C)C(=O)OCC 1 TCMID_I_6377 itcm_i_25514 25515 Dihydrofisetin 246330 C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 TCMID_I_32906 itcm_i_25515 25516 2-ethyl-4,5-dimethyl-phenol 247477 CCC1=C(C=C(C(=C1)C)C)O CCC1=C(C=C(C(=C1)C)C)O 1 TCMID_I_30529 | TCMID_I_40747 itcm_i_25516 25517 adreline(i) 247704 CNC[C@H](C1=CC(=C(C=C1)O)O)O CNC[C@H](C1=CC(=C(C=C1)O)O)O 1 TCMID_I_26026 itcm_i_25517 25518 benzyl tiglate 250096 C/C=C(\C)/C(=O)OCC1=CC=CC=C1 C/C=C(\C)/C(=O)OCC1=CC=CC=C1 1 TCMID_I_26919 itcm_i_25518 25519 Gallic tannin 250395 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 TCMID_I_37636 | TCMID_I_23975 itcm_i_25519 25520 raunescine 251566 COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC)NC6=CC=CC=C56 COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC)NC6=CC=CC=C56 3 TCMID_I_18537 itcm_i_25520 25521 11β-hydroxyleukodin 11-o-β-glucopyranoside 253325 CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O 0 TCMID_I_10318 itcm_i_25521 25522 4-chloro-1-phenyl-1-butanone 253533 C1=CC=C(C=C1)C(=O)CCCCl C1=CC=C(C=C1)C(=O)CCCCl 1 TCMID_I_35251 itcm_i_25522 25523 khellactone 253856 CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C 2 TCMID_I_12216 itcm_i_25523 25524 5β-H-pregn-3β-ol-20-one 256278 CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C 0 TCMID_I_36691 | TCMID_I_36693 | TCMID_I_42023 itcm_i_25524 25525 pseudoivalin 257279 CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O 0 TCMID_I_18015 itcm_i_25525 25526 p-methoxyphenylpropionic acid 257576 CC(C1=CC=C(C=C1)OC)C(=O)O CC(C1=CC=C(C=C1)OC)C(=O)O 1 TCMID_I_38537 itcm_i_25526 25527 6-methoxy-4-methylquinoline 258761 CC1=C2C=C(C=CC2=NC=C1)OC CC1=C2C=C(C=CC2=NC=C1)OC 2 TCMID_I_14029 itcm_i_25527 25528 benzylhydroxymethyl sulphide 259512 C1=CC=C(C=C1)CSCO C1=CC=C(C=C1)CSCO 1 TCMID_I_2293 itcm_i_25528 25529 Erect Periwinkle 259897 CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41.OS(=O)(=O)O CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41.OS(=O)(=O)O 3 TCMID_I_40090 itcm_i_25529 25530 vindolin 260535 CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C 1 TCMID_I_32200 | TCMID_I_42995 itcm_i_25530 25531 lign 261166 CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C 2 SMIT00163 TCMID_I_25122 itcm_i_25531 25532 trilobamine 261477 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)O)O)OC 4 TCMID_I_21861 itcm_i_25532 25533 solamarine 261790 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 0 TCMID_I_25273 itcm_i_25533 25534 tylophorinine 264751 COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@@H]3O)C5=CC(=C(C=C52)OC)OC COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@@H]3O)C5=CC(=C(C=C52)OC)OC 3 TCMID_I_22137 itcm_i_25534 25535 cycloprotobuxine c 265756 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C 0 TCMID_I_4530 itcm_i_25535 25536 deoxycamptothecin 266552 CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2 CCC1C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2 3 TCMID_I_5156 itcm_i_25536 25537 5,7-Dimethoxy lavanone 266816 COC1=C(C=C2C(=C1)CCCC2=O)OC COC1=C(C=C2C(=C1)CCCC2=O)OC 1 TCMID_I_42407 itcm_i_25537 25538 3β-hydroxyolean-12-en-29-oic acid 267360 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O 0 SMIT17584 TCMID_I_35505 itcm_i_25538 25539 allosecurinine 267769 C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4 C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4 0 TCMID_I_940 itcm_i_25539 25540 2'-hydroxy-4,4',6'-trimethoxydihydrochalcone 270057 COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)OC)O COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)OC)O 2 TCMID_I_10786 itcm_i_25540 25541 4-vinyl-imidazole 271079 C=CC1=CN=CN1 C=CC1=CN=CN1 1 TCMID_I_32931 itcm_i_25541 25542 7-hydroxycadalel 271125 CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O 2 TCMID_I_9867 itcm_i_25542 25543 (?)-undulatine 271606 COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C6C1O6 COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C6C1O6 1 TCMID_I_22214 itcm_i_25543 25544 eupatoretin 275525 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O 3 TCMID_I_7589 itcm_i_25544 25545 solapalmitine 275969 CCCCCCCCCCCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C CCCCCCCCCCCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C 0 TCMID_I_20047 itcm_i_25545 25546 corycavine 521-87-9 276145 CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5 CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5 2 SMIT00733 TCMID_I_4099 itcm_i_25546 25547 6-isohexenyl-α-phthoquinone 276204 CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C 1 TCMID_I_11452 itcm_i_25547 25548 koenigicine 278055 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC 3 TCMID_I_12243 itcm_i_25548 25549 4-Iodo-2,6-dimethylaniline 278942 CC1=CC(=CC(=C1N)C)I CC1=CC(=CC(=C1N)C)I 1 TCMID_I_40749 itcm_i_25549 25550 aromaticin 282529 C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 0 TCMID_I_1768 itcm_i_25550 25551 phenyl ethanol 4-o-β-d-xylopyranosyl-(1→6)-β-d-glucopyranoside 283239 C1=CC=C(C=C1)C(C(=NC2=CC=CC=C2)C3=CC=CC=C3)O C1=CC=C(C=C1)C(C(=NC2=CC=CC=C2)C3=CC=CC=C3)O 3 TCMID_I_17096 itcm_i_25551 25552 oxopurpureine 284998 COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC 3 TCMID_I_16403 itcm_i_25552 25553 homo harringtonine 285033 CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O 1 TCMID_I_23989 | TCMID_I_9608 itcm_i_25553 25554 muramine 288122 CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC 2 TCMID_I_15071 itcm_i_25554 25555 acetylbetulinicacid 289984 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O 0 TCMID_I_332 itcm_i_25555 25556 2-amino-4,5-dimethyl-3-furonitrile 290220 CC1=C(OC(=C1C#N)N)C CC1=C(OC(=C1C#N)N)C 1 TCMID_I_40751 itcm_i_25556 25557 5-methoxyseselin 290897 CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C 2 TCMID_I_14085 itcm_i_25557 25558 hemipicacid 290988 COC1=C(C=C(C(=C1)C(=O)O)C(=O)O)OC COC1=C(C=C(C(=C1)C(=O)O)C(=O)O)OC 1 TCMID_I_9348 | TCMID_I_9349 itcm_i_25558 25559 allylpyrocatechol 292101 C=CCC1=C(C(=CC=C1)O)O C=CCC1=C(C(=CC=C1)O)O 1 TCMID_I_955 itcm_i_25559 25560 (1-propylheptadecyl)-cyclohexane 294706 CCCCCCCCCCCCCCCCC(CCC)C1CCCCC1 CCCCCCCCCCCCCCCCC(CCC)C1CCCCC1 0 TCMID_I_30546 itcm_i_25560 25561 11- Kuiji- tetracosane 294707 CCCCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC CCCCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC 0 TCMID_I_39246 itcm_i_25561 25562 exo-methyl-camphenilol 296920 CC1(CC2CCC1C2)O CC1(CC2CCC1C2)O 0 TCMID_I_32948 itcm_i_25562 25563 n-methylcorydaldine 303906 CN1CCC2=CC(=C(C=C2C1=O)OC)OC CN1CCC2=CC(=C(C=C2C1=O)OC)OC 1 TCMID_I_14244 | TCMID_I_37865 itcm_i_25563 25564 pennsylvanine 308336 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)OC)OC 4 TCMID_I_16803 itcm_i_25564 25565 Bicyclo[3.1.1]hept-3-en-2-ol 314195 C1C2CC1C(C=C2)O C1C2CC1C(C=C2)O 0 TCMID_I_36568 itcm_i_25565 25566 cinobufalin 314718 CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O 1 TCMID_I_24551 itcm_i_25566 25567 trifuhalol a octaacetate 314880 CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC2=CC(=C(C(=C2)OC(=O)C)OC3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC2=CC(=C(C(=C2)OC(=O)C)OC3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 3 TCMID_I_21623 itcm_i_25567 25568 1-methoxy-3-methyl-2-butene 316780 CC(=CCOC)C CC(=CCOC)C 0 TCMID_I_36276 itcm_i_25568 25569 8-Methoxy-2-methylquinoline 316986 CC1=NC2=C(C=CC=C2OC)C=C1 CC1=NC2=C(C=CC=C2OC)C=C1 2 TCMID_I_37320 itcm_i_25569 25570 2-(4-methylpent-3-enyl)anthraquinone 317256 CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C CC(=CCCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C 2 TCMID_I_14655 itcm_i_25570 25571 allamansicin 317838 CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O 0 TCMID_I_914 itcm_i_25571 25572 surgatoxin 318340 CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O 1 TCMID_I_31945 itcm_i_25572 25573 tanshinone II-B 318797 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO 2 TCMID_I_33929 itcm_i_25573 25574 persicogenin 320054 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)O 2 TCMID_I_16979 | TCMID_I_35035 itcm_i_25574 25575 bursehemin 320372 COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC 2 TCMID_I_2764 | TCMID_I_14958 itcm_i_25575 25576 o-methyl thalicberine 320712 CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC 4 TCMID_I_31682 itcm_i_25576 25577 anhydrolycorin-6-one 321920 C1CN2C3=C1C=CC=C3C4=CC5=C(C=C4C2=O)OCO5 C1CN2C3=C1C=CC=C3C4=CC5=C(C=C4C2=O)OCO5 3 TCMID_I_1276 itcm_i_25577 25578 wallichoside 322489 CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC3C(C(C(C(O3)CO)O)O)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC3C(C(C(C(O3)CO)O)O)O 1 TCMID_I_22613 itcm_i_25578 25579 chaihuphthone 323456 COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5 COC1=CC2=CC3=C(COC3=O)C(=C2C(=C1OC)OC)C4=CC5=C(C=C4)OCO5 3 TCMID_I_3451 itcm_i_25579 25580 enmein-3-acetate 323628 CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2 CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2 0 TCMID_I_6804 itcm_i_25580 25581 beta .-Bourbonene 324224 CC(C)C1CCC2(C1C3C2CCC3=C)C CC(C)C1CCC2(C1C3C2CCC3=C)C 0 TCMID_I_32979 itcm_i_25581 25582 dehydrotremetone 324281 CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C 2 SMIT14961 TCMID_I_4975 itcm_i_25582 25583 peroxyparthenolide 325148 CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO 0 TCMID_I_16964 itcm_i_25583 25584 lythranine 326455 CC(=O)O.CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CCC(CC4CCCC(C1)N4)O)O CC(=O)O.CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CCC(CC4CCCC(C1)N4)O)O 2 TCMID_I_13273 itcm_i_25584 25585 squamolone 326996 C1CC(=O)N(C1)C(=O)N C1CC(=O)N(C1)C(=O)N 0 TCMID_I_20227 itcm_i_25585 25586 shikoccin 327536 CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C 0 TCMID_I_19792 itcm_i_25586 25587 juncunone 327720 CC1=CC2=C(CCC3=C2C(=C(C=C3)O)C)C(=C1O)C(=O)C CC1=CC2=C(CCC3=C2C(=C(C=C3)O)C)C(=C1O)C(=O)C 2 SMIT16132 TCMID_I_11956 itcm_i_25587 25588 (r)-heraclenol 328236 CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O 3 TCMID_I_27791 itcm_i_25588 25589 diosgenin tetraglycoside 328441 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1 0 TCMID_I_25826 itcm_i_25589 25590 1,5,9-cyclotetradecatriene,1,5,9-trimethyl-12-(1-methylethenyl)- 328947 CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C 0 TCMID_I_40754 itcm_i_25590 25591 Menthofuran 329983 CC1CCC2=C(C1)OC=C2C CC1CCC2=C(C1)OC=C2C 1 TCMID_I_32981 | TCMID_I_32982 itcm_i_25591 25592 (–)-Medioresinol 332425 COC1=CC(=CC(=C1O)OC)C2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC COC1=CC(=CC(=C1O)OC)C2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC 2 TCMID_I_34045 itcm_i_25592 25593 chinensiphthol 332529 COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O)OC COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O)OC 3 TCMID_I_3531 itcm_i_25593 25594 12-o-palmitoyl-16-hydroxyphorbol-13-acetate 334044 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C 0 TCMID_I_16553 itcm_i_25594 25595 thalictrifoline 335206 C[C@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC C[C@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC 2 TCMID_I_21234 itcm_i_25595 25596 cleomiscosin,a 335652 COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O 3 TCMID_I_28077 itcm_i_25596 25597 ribalinidine 336322 CC1(C(CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O)C CC1(C(CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O)C 2 TCMID_I_18814 | TCMID_I_19068 itcm_i_25597 25598 11-hydroxycanthin-6-one 337601 C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4 C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4 4 TCMID_I_9885 itcm_i_25598 25599 anticancer alkaloid pmv70p691-051 337827 C1=CC=C2C(=C1)C3=C(N2)C(=O)C4=CC=CC=C4N3 C1=CC=C2C(=C1)C3=C(N2)C(=O)C4=CC=CC=C4N3 4 TCMID_I_1381 itcm_i_25599 25600 buphanidrine 338023 CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1 CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1 1 TCMID_I_2751 itcm_i_25600 25601 3-chloroplumbagin 338719 CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl 1 TCMID_I_3569 itcm_i_25601 25602 neolign 339193 C1COC2(O1)CC=CCC23CC(OC(=O)C3)CI C1COC2(O1)CC=CCC23CC(OC(=O)C3)CI 0 TCMID_I_30527 itcm_i_25602 25603 purpuracenin 340131 COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC 3 TCMID_I_18197 itcm_i_25603 25604 r-latifolin 340211 COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)O)OC COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)O)OC 2 TCMID_I_27734 | TCMID_I_32993 itcm_i_25604 25605 5-O-methyllatifolin 340212 COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)OC)OC COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)OC)OC 2 TCMID_I_36764 itcm_i_25605 25606 7- methoxy coumarin 342533 COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3 COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3 3 TCMID_I_32995 itcm_i_25606 25607 poncitrin 342801 CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C 2 TCMID_I_31828 | TCMID_I_5133 itcm_i_25607 25608 maytenoicacid 343427 CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C 0 TCMID_I_13617 | TCMID_I_32997 | TCMID_I_40004 | TCMID_I_40005 itcm_i_25608 25609 luvangetin 343582 CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C 2 TCMID_I_13145 itcm_i_25609 25610 quizolinone 344381 C1=CC=C2C(=C1)C=NC(=O)N2 C1=CC=C2C(=C1)C=NC(=O)N2 2 SMIT02320 TCMID_I_24857 itcm_i_25610 25611 .beta .-Amyrin 345510 CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_32999 itcm_i_25611 25612 anthemisol 346868 CC1CCC(CC1)C(C)CO CC1CCC(CC1)C(C)CO 0 TCMID_I_39099 itcm_i_25612 25613 o-eugenol 347577 COC1=CC=CC(=C1O)CC=C COC1=CC=CC(=C1O)CC=C 1 TCMID_I_35269 itcm_i_25613 25614 Friedelan 348029 CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O 0 TCMID_I_33001 itcm_i_25614 25615 (r)-sakuranetin 348130 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O 2 TCMID_I_19158 itcm_i_25615 25616 dimethyl camphorate 348846 CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C 0 SMIT15161 TCMID_I_6329 itcm_i_25616 25617 indole-3-acetonitrile 351795 C1=CC=C2C(=C1)C(=CN2)CC#N C1=CC=C2C(=C1)C(=CN2)CC#N 2 TCMID_I_11025 itcm_i_25617 25618 enmein 352542 CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C 0 TCMID_I_6803 itcm_i_25618 25619 erianin 356759 COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O 2 TCMID_I_33006 itcm_i_25619 25620 4-methyl-2,6-dihydroxy-benzaldehyde 358341 COC1=C(C=C(C=C1)O)C=O COC1=C(C=C(C=C1)O)C=O 1 TCMID_I_14290 itcm_i_25620 25621 demethylnobiletin 358832 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC 3 TCMID_I_5087 | TCMID_I_40174 | TCMID_I_40177 itcm_i_25621 25622 protein 360126 CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN 0 TCMID_I_24368 itcm_i_25622 25623 2,3-epoxysesamone 360837 CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C 1 TCMID_I_7199 itcm_i_25623 25624 γ-l-glutamyl-l-β-aminoisobutyricacid 361537 CC(CNC(=O)CCC(C(=O)O)N)C(=O)O CC(CNC(=O)CCC(C(=O)O)N)C(=O)O 0 TCMID_I_8770 | TCMID_I_25664 itcm_i_25624 25625 taiwanin c 363127 C1C2=C(C(=C3C=C4C(=CC3=C2)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1 C1C2=C(C(=C3C=C4C(=CC3=C2)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O1 3 TCMID_I_20627 itcm_i_25625 25626 justicidine e 363128 C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 3 TCMID_I_11978 itcm_i_25626 25627 (6aS,11aS)-homopterocarpin 364159 COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)OC COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)OC 2 TCMID_I_41741 itcm_i_25627 25628 12b-hydroxy-des-d-ring-garcigerrin a 364825 CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)O CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)O 3 TCMID_I_9993 itcm_i_25628 25629 lumbritin 366269 CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC 2 TCMID_I_23544 itcm_i_25629 25630 amoenylin 368147 COC1=CC=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC COC1=CC=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC 2 TCMID_I_1070 itcm_i_25630 25631 tetrahydroharmol 368982 CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)O CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)O 2 TCMID_I_21055 itcm_i_25631 25632 5-hydroxy-7-methoxy-6-methylflavone 369599 CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC 3 TCMID_I_10423 itcm_i_25632 25633 7,2',3',4'-tetramethoxyflavone 373144 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)OC)OC)OC COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)OC)OC)OC 3 TCMID_I_21170 itcm_i_25633 25634 5,7,2',3',4'-pentamethoxyflavone 373146 COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC 3 TCMID_I_16856 itcm_i_25634 25635 dioscorone A 374713 CC1=CC(=O)OC2(C1)CC3CCC2CN3C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] CC1=CC(=O)OC2(C1)CC3CCC2CN3C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] 1 TCMID_I_37579 itcm_i_25635 25636 murrayafoline a 375150 CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32 CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32 3 TCMID_I_15109 | TCMID_I_36037 itcm_i_25636 25637 ancistrocladisine 375958 C[C@@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC C[C@@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC 3 TCMID_I_1143 itcm_i_25637 25638 dehydrocolorlessdin 378136 CC1=C2C(C3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C CC1=C2C(C3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_25952 itcm_i_25638 25639 (-)-sesamin 382073 C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 2 TCMID_I_29930 itcm_i_25639 25640 caryolane 1,9-β-diol 382536 CC1(C[C@@H]2C1CCC3(CC2(CC[C@H]3O)O)C)C CC1(C[C@@H]2C1CCC3(CC2(CC[C@H]3O)O)C)C 0 TCMID_I_42877 itcm_i_25640 25641 3,5,6,7,3',4'-hexamethoxyflavone 386331 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC 3 TCMID_I_9506 itcm_i_25641 25642 Sampangine 387195 C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O 3 TCMID_I_33012 itcm_i_25642 25643 taurochenodeoxycholic acid, tcdca 387316 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_24180 | TCMID_I_23149 itcm_i_25643 25644 o-methyl punjabine 389056 CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl 4 TCMID_I_14699 itcm_i_25644 25645 1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione 390474 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O 2 TCMID_I_30074 itcm_i_25645 25646 rocaglamide derivative 8 390507 COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)O)O 3 TCMID_I_18873 itcm_i_25646 25647 2α-benzoyloxy-9α,10β,13α-triacetoxy-1β,5α-dihydroxy-4(20),11-taxadiene 390635 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)OC(=O)C)C)OC(=O)C)O 1 TCMID_I_2265 | TCMID_I_16641 itcm_i_25647 25648 thwaitesixanthone 392169 CC1(C=CC2=C(O1)C=CC3=C2C(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)C CC1(C=CC2=C(O1)C=CC3=C2C(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)C 3 TCMID_I_21342 itcm_i_25648 25649 8-desoxygartanin 392450 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)CC=C(C)C)O)C 3 TCMID_I_5275 itcm_i_25649 25650 cis-annomuricin 393471 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_1310 itcm_i_25650 25651 methylrocaglate 393601 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5 3 TCMID_I_14706 itcm_i_25651 25652 rocaglamide derivative 1 393602 COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5 COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5 3 TCMID_I_18868 itcm_i_25652 25653 ent-8,9-seco-7α,11b-dihydroxykaura-14(14),16-dien-9,15-dione 394230 C[C@@]12CCCC([C@H]1C[C@H](C3=C[C@@H](C[C@@H](C2=O)O)C(=C)C3=O)O)(C)C C[C@@]12CCCC([C@H]1C[C@H](C3=C[C@@H](C[C@@H](C2=O)O)C(=C)C3=O)O)(C)C 0 TCMID_I_19596 itcm_i_25653 25654 hydroxyhopane 397488 C[C@]12CCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O C[C@]12CCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O 0 TCMID_I_10166 itcm_i_25654 25655 cimiaceroside b 398801 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O 0 TCMID_I_3649 itcm_i_25655 25656 4α-dehydroxycrimabine 398935 C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O 1 TCMID_I_4981 itcm_i_25656 25657 gitogenin 3-O-β-D-galactopyranoside 398981 C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1 0 TCMID_I_36617 itcm_i_25657 25658 artocarpesin 399491 CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)C 3 TCMID_I_1809 itcm_i_25658 25659 Matriearin 399747 C[C@H]1C2[C@H](CC(=C3C([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C C[C@H]1C2[C@H](CC(=C3C([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C 0 TCMID_I_37752 itcm_i_25659 25660 Purpureagitoside 401298 C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O[C@@]1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O[C@@]1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 TCMID_I_40129 itcm_i_25660 25661 euchrenone b10 402594 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)CC(O2)C(C)(C)O)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)CC(O2)C(C)(C)O)C 3 TCMID_I_27073 itcm_i_25661 25662 grandione 403338 CC(C)C1=C2C(=C3C[C@]4(CCCC([C@@H]4CCC3=C1)(C)C)O)O[C@]5([C@@H](O2)C6=C(CC7(CCCC([C@@H]7CC6)(C)C)O)C(=O)C5=O)C(C)C CC(C)C1=C2C(=C3C[C@]4(CCCC([C@@H]4CCC3=C1)(C)C)O)O[C@]5([C@@H](O2)C6=C(CC7(CCCC([C@@H]7CC6)(C)C)O)C(=O)C5=O)C(C)C 1 TCMID_I_26744 itcm_i_25662 25663 ialibinone b 403770 CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O 0 TCMID_I_10929 itcm_i_25663 25664 5-hydroxy-7-methoxy-3-(4'-hydroxybenzyl)-4-chromanone 404855 COC1=CC(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)O 2 TCMID_I_10408 itcm_i_25664 25665 5-hydroxy-3',4', 7-trimethoxyspiro{2h-1-benzo-pyran-7'-bicyclo[4.2.0]octa[1,3,5]-trien}-4-one 404856 COC1=CC(=C2C(=C1)OCC3(C2=O)CC4=CC(=C(C=C34)OC)OC)O COC1=CC(=C2C(=C1)OCC3(C2=O)CC4=CC(=C(C=C34)OC)OC)O 2 TCMID_I_10675 itcm_i_25665 25666 prosapogenin 420552 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C 0 TCMID_I_28417 itcm_i_25666 25667 methylbetulite 423298 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC 0 SMIT01958 TCMID_I_14151 itcm_i_25667 25668 secalonicacid a 423972 CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O 2 TCMID_I_19584 | TCMID_I_19587 itcm_i_25668 25669 funiferine 426395 CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC 4 TCMID_I_8003 itcm_i_25669 25670 pennsylvamine 427205 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC)O)OC 4 TCMID_I_39464 itcm_i_25670 25671 thalictrogamine 427206 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O)OC 4 TCMID_I_39462 itcm_i_25671 25672 ememodin 429811 CC1C2CCC3C(C2)(C1=O)C(=O)OC4C35COC(=O)C5C(C(C4)O)(C)C CC1C2CCC3C(C2)(C1=O)C(=O)OC4C35COC(=O)C5C(C(C4)O)(C)C 0 TCMID_I_6769 itcm_i_25672 25673 samaderine a 430174 CC1=CC(=O)C2(C1=CC(=O)C34C2C(C5CC3C(=O)C(O5)OC4)O)C CC1=CC(=O)C2(C1=CC(=O)C34C2C(C5CC3C(=O)C(O5)OC4)O)C 0 TCMID_I_19206 itcm_i_25673 25674 19-heyneanine 432336 CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O 2 TCMID_I_36126 itcm_i_25674 25675 ginsenoside rbl 432524 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C 0 TCMID_I_23262 itcm_i_25675 25676 grandifloric acid 433554 CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O 0 TCMID_I_33023 itcm_i_25676 25677 perulactone 433638 CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O 0 TCMID_I_16981 itcm_i_25677 25678 kopsanone 433961 C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5 C1CC23CCC45C(C2)C(=O)C6C4(C3N(C1)C6)C7=CC=CC=C7N5 1 TCMID_I_12257 itcm_i_25678 25679 chalomoracin 434768 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O 5 TCMID_I_38372 | TCMID_I_3453 itcm_i_25679 25680 hydrangenoside a 434883 COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O 1 TCMID_I_9700 itcm_i_25680 25681 shikodomedin 435145 CC(=O)OC1CC(C2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C)OC(=O)C CC(=O)OC1CC(C2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C)OC(=O)C 0 TCMID_I_19795 itcm_i_25681 25682 leucamenin b 435215 CC(=O)OC1CC2(C3CCC4C(C3(C(CC2C(C1OC(=O)C)(C)C)O)C(=O)C4=C)O)C CC(=O)OC1CC2(C3CCC4C(C3(C(CC2C(C1OC(=O)C)(C)C)O)C(=O)C4=C)O)C 0 TCMID_I_12703 itcm_i_25682 25683 schisanlactone c 435760 CC1=CCC(OC1=O)C(C)(C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C)O CC1=CCC(OC1=O)C(C)(C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C)O 0 TCMID_I_19466 itcm_i_25683 25684 gadesine 436043 CCN1C2C34C5CCC(C3C(C2(C6(CC(C7CC4C6C7O)OC)O)O)OC)(C1O5)C CCN1C2C34C5CCC(C3C(C2(C6(CC(C7CC4C6C7O)OC)O)O)OC)(C1O5)C 0 TCMID_I_8043 itcm_i_25684 25685 reframidine 436140 CN1CC2C3=CC4=C(C=C3CC1C5=CC6=C(C=C25)OCO6)OCO4 CN1CC2C3=CC4=C(C=C3CC1C5=CC6=C(C=C25)OCO6)OCO4 2 TCMID_I_18555 itcm_i_25685 25686 bianthrone a1 437960 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OCC=C(C)CCC=C(C)C)C=C(C=C3O)OCC=C(C)CCC=C(C)C CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OCC=C(C)CCC=C(C)C)C=C(C=C3O)OCC=C(C)CCC=C(C)C 4 TCMID_I_2346 itcm_i_25686 25687 glycoprotein 439212 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)NC(=O)C[C@@H](C(=O)N)NC(=O)C)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)NC(=O)C[C@@H](C(=O)N)NC(=O)C)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_23469 itcm_i_25687 25688 D-glucan 439262 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O 0 TCMID_I_35842 itcm_i_25688 25689 (3r)-vestitol 439310 COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O 2 SMIT18164 TCMID_I_22420 | TCMID_I_36768 itcm_i_25689 25690 dithioerythritol 439352 C([C@H]([C@H](CS)O)O)S C([C@H]([C@H](CS)O)O)S 0 TCMID_I_23292 itcm_i_25690 25691 α-hydroxyhydrocaffeicacid 439435 C1=CC(=C(C=C1CC(C(=O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)O)O)O 1 TCMID_I_10171 | TCMID_I_31202 itcm_i_25691 25692 glycoside k 439501 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O 0 TCMID_I_23433 | TCMID_I_24339 | TCMID_I_34668 | TCMID_I_25243 itcm_i_25692 25693 beta-d-fructofuranose 439709 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O 0 TCMID_I_28093 MOL007789 itcm_i_25693 25694 l-β-cyanoalanine 439742 C(C#N)[C@@H](C(=O)O)N C(C#N)[C@@H](C(=O)O)N 0 TCMID_I_4451 itcm_i_25694 25695 (S)-(+)- 1,2-propanediol 439846 C[C@@H](CO)O C[C@@H](CO)O 0 TCMID_I_40759 itcm_i_25695 25696 steroids 439865 CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O CC12CCCC1C3[C@H](CC4CCCCC4(C3CC2)C)O 0 TCMID_I_33026 itcm_i_25696 25697 1-kestose 440080 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O 0 TCMID_I_12191 itcm_i_25697 25698 γ-glutamyl-alanine 440103 C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_8769 | TCMID_I_25665 itcm_i_25698 25699 5β-androstan-3,17-dione 440114 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 TCMID_I_1166 itcm_i_25699 25700 isolychnose 440185 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O 0 TCMID_I_11512 itcm_i_25700 25701 Ergosta-7,22-dien-3β-ol 440371 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_38753 itcm_i_25701 25702 (25S)-5β-sprostane-3β-ol-3-O-β-D-glucopyranoside 440454 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1 0 TCMID_I_38986 | TCMID_I_1867 itcm_i_25702 25703 leuconine 440473 C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N 1 TCMID_I_33027 itcm_i_25703 25704 pelargonidin 134-04-3 440832 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O 3 SMIT00436 TCMID_I_16765 itcm_i_25704 25705 d-coclaurine 440989 COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)O COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)O 2 TCMID_I_3878 | TCMID_I_27154 MOL007207 itcm_i_25705 25706 Talose 441035 C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0 TCMID_I_33032 itcm_i_25706 25707 α-erythroidine 441076 CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1 CO[C@@H]1C[C@@]23C(=CCN2CC[C@H]4C3=CC(=O)OC4)C=C1 0 TCMID_I_7339 | TCMID_I_25766 itcm_i_25707 25708 7-o-methylluteone 441251 CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C 3 TCMID_I_14560 itcm_i_25708 25709 R-mandelamide 441254 C1=CC=C(C=C1)[C@H](C(=O)N)O C1=CC=C(C=C1)[C@H](C(=O)N)O 1 TCMID_I_38965 itcm_i_25709 25710 3β-hydroxy-5α-androstan-17-one 441302 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 0 TCMID_I_9780 | TCMID_I_31143 itcm_i_25710 25711 robinobiose 441428 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O 0 TCMID_I_18845 itcm_i_25711 25712 d-quercitol 441437 C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O 0 SMIT02257 TCMID_I_18395 | TCMID_I_24712 | TCMID_I_31891 itcm_i_25712 25713 volemitol 441439 C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O 0 TCMID_I_22591 itcm_i_25713 25714 l-α-amino-γ-oxalylaminobutyricacid 441441 C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_1057 | TCMID_I_25589 itcm_i_25714 25715 l-baikiain 441442 C1C=CCN[C@@H]1C(=O)O C1C=CCN[C@@H]1C(=O)O 0 TCMID_I_2108 itcm_i_25715 25716 l-γ-glutamyl-l-hypoglycin 441445 C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_8775 | TCMID_I_31044 itcm_i_25716 25717 chaulmoogricacid 441446 C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O 0 TCMID_I_3485 itcm_i_25717 25718 (+)-γ-hydroxy-l-homoarginine 441450 C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O 0 TCMID_I_10164 | TCMID_I_31199 itcm_i_25718 25719 l-hypoglycin 441451 C=C1C[C@H]1C[C@@H](C(=O)O)N C=C1C[C@H]1C[C@@H](C(=O)O)N 0 TCMID_I_10897 itcm_i_25719 25720 tricholomicacid 441456 C1[C@H](ONC1=O)[C@@H](C(=O)O)N C1[C@H](ONC1=O)[C@@H](C(=O)O)N 0 TCMID_I_21546 itcm_i_25720 25721 sarmentosin epoxide 441472 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O 0 TCMID_I_19364 itcm_i_25721 25722 zierin 441473 C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC(=C1)O)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_22984 itcm_i_25722 25723 thiarubrin b 441551 CC#CC#CC1=CC=C(SS1)C#CC=C CC#CC#CC1=CC=C(SS1)C#CC=C 0 TCMID_I_21313 | TCMID_I_32060 itcm_i_25723 25724 2,4-cis-isoannoreticin 441557 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O 0 TCMID_I_11221 | TCMID_I_31326 itcm_i_25724 25725 cororian 441560 C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O 0 TCMID_I_4078 itcm_i_25725 25726 cucurbicacid 441565 CCC=CC[C@H]1[C@H](CC[C@@H]1O)CC(=O)O CCC=CC[C@H]1[C@H](CC[C@@H]1O)CC(=O)O 0 TCMID_I_4313 itcm_i_25726 25727 parasorbicacid 441575 C[C@H]1CC=CC(=O)O1 C[C@H]1CC=CC(=O)O1 0 SMIT18845 TCMID_I_16645 | TCMID_I_25373 itcm_i_25727 25728 dammar-24-ene-3β,20-diol i 441675 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C 0 TCMID_I_4617 itcm_i_25728 25729 dryocrassol acetate 441680 CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_26988 itcm_i_25729 25730 sapelin a 441684 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C 0 TCMID_I_19300 itcm_i_25730 25731 taccalonolide A 441685 C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_33034 itcm_i_25731 25732 acetylbrowniine 441704 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC 0 TCMID_I_338 itcm_i_25732 25733 10-aconifine 441705 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC 1 TCMID_I_33035 | TCMID_I_551 | TCMID_I_15220 itcm_i_25733 25734 inuline 441708 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 1 TCMID_I_11109 | TCMID_I_30611 | TCMID_I_1366 itcm_i_25734 25735 bikhaconitine 441713 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC 1 TCMID_I_2372 itcm_i_25735 25736 delphinine 441726 CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC)O)OC 1 TCMID_I_5031 itcm_i_25736 25737 falaconitine 441732 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC 1 TCMID_I_7705 itcm_i_25737 25738 ficonitine 441733 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C 1 TCMID_I_7799 itcm_i_25738 25739 karacoline 441742 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C 0 SMIT01323 | SMIT16180 TCMID_I_12157 | TCMID_I_23362 itcm_i_25739 25740 thalicsessine 441762 C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6 C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6 0 TCMID_I_21229 itcm_i_25740 25741 peganidin 441774 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O 3 TCMID_I_25365 | TCMID_I_17010 itcm_i_25741 25742 eurycomalactone 441793 C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O 0 TCMID_I_7645 itcm_i_25742 25743 soularbinone 441809 C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O 0 TCMID_I_20092 itcm_i_25743 25744 cucurbitacin h 441818 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O 0 TCMID_I_4321 itcm_i_25744 25745 cucurbitacin j 441819 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O 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25749 antioside 441843 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O 0 TCMID_I_1461 itcm_i_25749 25750 asclepin 441844 C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C 0 TCMID_I_1844 itcm_i_25750 25751 aspecioside 441845 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O 0 TCMID_I_1887 itcm_i_25751 25752 calactin 441849 C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O 0 TCMID_I_2937 itcm_i_25752 25753 divostroside 441857 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O 0 SMIT15200 TCMID_I_6531 itcm_i_25753 25754 eriocarpin 441858 C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O 0 TCMID_I_7271 itcm_i_25754 25755 labriformidin 441861 C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O 0 TCMID_I_12416 itcm_i_25755 25756 labriformin 441862 C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2 C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2 0 TCMID_I_30342 itcm_i_25756 25757 convallagenin A 441880 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O)O)C)O)C)C)OC1 0 TCMID_I_36984 itcm_i_25757 25758 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C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 1 TCMID_I_16540 | TCMID_I_24402 itcm_i_25793 25794 lysergamide 442072 CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N 2 TCMID_I_13248 itcm_i_25794 25795 plaunol b 442074 C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO 1 TCMID_I_17535 itcm_i_25795 25796 polactone a 442079 CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C 0 SMIT17289 TCMID_I_17685 itcm_i_25796 25797 mesembrinol 442112 CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC 1 TCMID_I_13791 itcm_i_25797 25798 usambarine 442121 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 4 TCMID_I_22260 itcm_i_25798 25799 disenecionyl cis-khellactone 442129 CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C)C 2 SMIT18975 TCMID_I_6506 | TCMID_I_25817 itcm_i_25799 25800 isoepoxypteryxin 442130 CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C 2 TCMID_I_11409 | TCMID_I_7053 itcm_i_25800 25801 libanorin 442135 CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C 2 TCMID_I_12741 itcm_i_25801 25802 peucenidin 442137 CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C 2 TCMID_I_17022 itcm_i_25802 25803 absinthin 442138 C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O 0 TCMID_I_37 itcm_i_25803 25804 arnicolide a 442145 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C 0 TCMID_I_1748 itcm_i_25804 25805 artabsin 442146 C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O C[C@H]1[C@@H]2CC[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O 0 TCMID_I_1779 itcm_i_25805 25806 samidin 442150 CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C 2 TCMID_I_19212 itcm_i_25806 25807 visdine 442151 CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_22536 itcm_i_25807 25808 abyssinone i 442152 CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C 2 TCMID_I_25906 itcm_i_25808 25809 abyssinone v 442153 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C 2 TCMID_I_53 itcm_i_25809 25810 akdicine 442156 COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O 1 TCMID_I_822 itcm_i_25810 25811 alamarine 442157 C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O 3 TCMID_I_828 itcm_i_25811 25812 alangimarckine 442159 CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O 3 TCMID_I_830 itcm_i_25812 25813 alangimarine 442160 COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O 3 TCMID_I_831 itcm_i_25813 25814 ankorine 442166 CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O 1 TCMID_I_1293 itcm_i_25814 25815 (-)-argemonine 442168 CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC 2 TCMID_I_25472 itcm_i_25815 25816 autumnolide 442171 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)O)C(=C)C(=O)O2 0 TCMID_I_2026 itcm_i_25816 25817 fukinolide 442173 C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C 0 TCMID_I_7985 | TCMID_I_2119 itcm_i_25817 25818 berberastine 442180 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC 3 TCMID_I_2302 itcm_i_25818 25819 calafatimine 442184 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC 4 TCMID_I_2938 itcm_i_25819 25820 confertifolin 442187 C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C 0 TCMID_I_3971 itcm_i_25820 25821 (+)-cassythicine 442194 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3 2 TCMID_I_3294 | TCMID_I_35112 itcm_i_25821 25822 cephaeline 442195 CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC 2 TCMID_I_3400 itcm_i_25822 25823 dihydromikanolide 442200 C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O 0 TCMID_I_5677 itcm_i_25823 25824 cularimine 442211 COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 2 TCMID_I_4351 itcm_i_25824 25825 erysonine 442218 COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O COC1=C(C=C2CCN3CC=C4[C@]3(C2=C1)C[C@H](C=C4)O)O 1 TCMID_I_7323 itcm_i_25825 25826 erythratidine 442220 CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC 1 SMIT15307 TCMID_I_7330 itcm_i_25826 25827 eschscholtzidine 442222 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4 2 TCMID_I_33038 itcm_i_25827 25828 fetidine 442233 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC 4 SMIT15399 TCMID_I_7792 itcm_i_25828 25829 florilelin 442243 C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O 0 TCMID_I_7835 itcm_i_25829 25830 granilin 442254 C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3 C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3 0 TCMID_I_8981 itcm_i_25830 25831 grossheimin 442256 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O 0 TCMID_I_9014 | TCMID_I_25628 | TCMID_I_33801 itcm_i_25831 25832 βetagarin 442261 COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC 2 TCMID_I_2317 | TCMID_I_30650 itcm_i_25832 25833 mellitoxin 442276 CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O CC(=C)C1([C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O)O 0 TCMID_I_13704 itcm_i_25833 25834 broussin 442277 COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O 2 TCMID_I_2628 itcm_i_25834 25835 multiradiatin 442284 C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C 0 SMIT16786 TCMID_I_15065 itcm_i_25835 25836 broussinin c 442289 CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)O)O)C 2 TCMID_I_30682 | TCMID_I_2649 itcm_i_25836 25837 quadrone 442299 CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C CC1(C[C@]23[C@@H]4CC[C@H]1[C@@H]2CC(=O)[C@H]3COC4=O)C 0 TCMID_I_18283 itcm_i_25837 25838 stramonin b 442303 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)[C@]24CO4 0 TCMID_I_20371 itcm_i_25838 25839 tetraneurin e 442306 CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O 0 TCMID_I_21192 itcm_i_25839 25840 epi-tulipinolide diepoxide 442311 CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C 0 TCMID_I_32166 itcm_i_25840 25841 lophophorine 442315 C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3 C[C@H]1C2=C3C(=C(C=C2CCN1C)OC)OCO3 1 TCMID_I_12995 itcm_i_25841 25842 vernodanol 442318 COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO 0 TCMID_I_32195 | TCMID_I_22390 itcm_i_25842 25843 vernoflexuoside 442320 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C 0 TCMID_I_22392 itcm_i_25843 25844 vernolepin 442322 C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O 0 TCMID_I_22395 itcm_i_25844 25845 viscidulin b 442327 C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C 0 TCMID_I_22517 itcm_i_25845 25846 l-mecambroline 442328 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3 2 TCMID_I_13624 | TCMID_I_37367 itcm_i_25846 25847 ochotensine 442332 CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O 2 TCMID_I_15908 itcm_i_25847 25848 xanthumin 442335 C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2 0 TCMID_I_22764 itcm_i_25848 25849 xerantholide 442337 C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2 C[C@H]1C[C@H]2[C@H](CC3=C(C(=O)C[C@@H]13)C)C(=C)C(=O)O2 0 TCMID_I_22768 itcm_i_25849 25850 davidigenin 442342 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O 2 TCMID_I_4693 itcm_i_25850 25851 centdarol 442349 CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C 0 TCMID_I_3394 itcm_i_25851 25852 rugosinin 442350 COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC 3 TCMID_I_19046 itcm_i_25852 25853 7,3'-dihydroxy-4'-methoxy-8-methylflavan 442358 CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O 2 SMIT15116 TCMID_I_5990 itcm_i_25853 25854 7,4'-dihydroxy-8-methylflavan 442361 CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O 2 TCMID_I_6031 itcm_i_25854 25855 tiliacorine 442369 CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC 4 TCMID_I_21373 itcm_i_25855 25856 glutinosone 442371 C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C 0 TCMID_I_8793 itcm_i_25856 25857 juvabione 442381 C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC 0 TCMID_I_11984 itcm_i_25857 25858 sclerosporin 442392 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O 0 TCMID_I_19519 itcm_i_25858 25859 α-vetivone 442405 C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C 0 SMIT19540 TCMID_I_22424 | TCMID_I_32196 itcm_i_25859 25860 beta-vetivone 442406 C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C 0 TCMID_I_32197 itcm_i_25860 25861 kazinol a 442414 CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C 2 TCMID_I_12182 itcm_i_25861 25862 5'-prenylhomoeriodictyol 442457 CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)O)C CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)O)C 2 TCMID_I_17819 itcm_i_25862 25863 cernuine 442472 C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4 C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4 0 TCMID_I_3431 itcm_i_25863 25864 fawcettimine 442475 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3 0 TCMID_I_33041 itcm_i_25864 25865 lycoflexine 442486 C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1 C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1 0 TCMID_I_13186 itcm_i_25865 25866 lyconnotine 442487 CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC 0 TCMID_I_13193 itcm_i_25866 25867 rotundifolone 442497 CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C 0 TCMID_I_18939 itcm_i_25867 25868 aucuparin 442508 COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2 COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2 2 TCMID_I_2005 itcm_i_25868 25869 altholactone 442513 C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O 1 TCMID_I_1008 | TCMID_I_25638 itcm_i_25869 25870 catheduline e2 442517 C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C 3 TCMID_I_3326 itcm_i_25870 25871 (?)-strobopinin 442520 CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O 2 TCMID_I_20378 itcm_i_25871 25872 gentiadine 442532 C1COC(=O)C2=C1C=CN=C2 C1COC(=O)C2=C1C=CN=C2 1 TCMID_I_8291 itcm_i_25872 25873 gentiamine 442535 C=CC1=CN=CC2=C1C(COC2=O)CO C=CC1=CN=CC2=C1C(COC2=O)CO 1 TCMID_I_8294 itcm_i_25873 25874 taxifolin 3-o-acetate 442540 CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 TCMID_I_20775 itcm_i_25874 25875 robustaol a 442541 CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O 2 TCMID_I_18852 | TCMID_I_31921 itcm_i_25875 25876 tremulacin 442544 C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O 2 TCMID_I_21492 | TCMID_I_32085 itcm_i_25876 25877 n-(p-hydroxyphenethyl)actinidine 442550 C[C@H]1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O C[C@H]1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O 2 TCMID_I_10600 MOL009735 itcm_i_25877 25878 β-skytanthine 442552 C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C 0 SMIT19477 TCMID_I_20000 | TCMID_I_31940 itcm_i_25878 25879 tecomanine 442553 C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C 0 TCMID_I_20880 itcm_i_25879 25880 thiobinupharidine 442554 C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7 C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7 2 TCMID_I_21317 itcm_i_25880 25881 valerianine 442555 C[C@H]1CCC2=C1C=NC=C2COC C[C@H]1CCC2=C1C=NC=C2COC 1 TCMID_I_22303 itcm_i_25881 25882 (+)-usnic acid 442614 CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O 1 TCMID_I_33045 itcm_i_25882 25883 γ-coniceine 442632 CCCC1=NCCCC1 CCCC1=NCCCC1 0 TCMID_I_3979 | TCMID_I_30805 itcm_i_25883 25884 dioscorine 442635 CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C 0 TCMID_I_6438 itcm_i_25884 25885 isolobinine 442643 CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)C2=CC=CC=C2)O 1 SMIT16045 TCMID_I_11504 itcm_i_25885 25886 3,9-dihydroxypterocarp-6a-ene 442667 C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O 3 TCMID_I_6104 itcm_i_25886 25887 afzelechin-(4α→8)-afzelechin 442671 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O 4 TCMID_I_678 | TCMID_I_25944 itcm_i_25887 25888 epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester 442678 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 TCMID_I_25798 itcm_i_25888 25889 gallocatechin-(4α→8)-epigallocatechin 442682 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O 4 TCMID_I_8100 itcm_i_25889 25890 kandelin a-1 442686 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O 5 TCMID_I_31397 itcm_i_25890 25891 1,2,3,4-tetragalloyl-alpha-d-glucose 442692 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO 4 TCMID_I_32016 itcm_i_25891 25892 glepidotin c 442703 CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O 2 TCMID_I_8549 itcm_i_25892 25893 isobatatasin i 442708 COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC 3 TCMID_I_11243 itcm_i_25893 25894 ardisianone 442721 CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C 0 TCMID_I_1628 itcm_i_25894 25895 aristolindiquinone 442723 CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O 1 TCMID_I_1710 itcm_i_25895 25896 aurantioobtusin β-d-glucoside 442725 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 2 TCMID_I_2009 | TCMID_I_27916 | TCMID_I_30638 itcm_i_25896 25897 fulvine 442726 C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C 0 TCMID_I_7993 itcm_i_25897 25898 cascaroside a 442727 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO 2 TCMID_I_3254 itcm_i_25898 25899 2,2'-bis[(1,8-dihydroxy-3-methyl)anthraquinone] 442728 CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O 4 TCMID_I_2443 itcm_i_25899 25900 droserone 442739 CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O 1 TCMID_I_6604 itcm_i_25900 25901 frangulin b 442744 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O 2 TCMID_I_7939 itcm_i_25901 25902 kigelinone 442752 C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O 2 TCMID_I_12221 itcm_i_25902 25903 norobtusifolin 442759 CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT16921 TCMID_I_15773 itcm_i_25903 25904 hildecarpin 442773 COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O COC1=C(C=C2C(=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)O 2 TCMID_I_9539 itcm_i_25904 25905 1'S-1'-acetoxyeugenol acetate 442775 CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC 1 TCMID_I_36259 | TCMID_I_195 itcm_i_25905 25906 (?)-nissolin 442812 COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O 2 SMIT19389 TCMID_I_15620 | TCMID_I_31713 itcm_i_25906 25907 pachyrrhizone 442814 COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2 COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2 3 TCMID_I_16489 | TCMID_I_25382 itcm_i_25907 25908 sophoraisoflavanone a 117204-81-6 442822 CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C 2 SMIT01192 TCMID_I_20077 itcm_i_25908 25909 (?)-sparticarpin 442823 COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC 2 SMIT18818 TCMID_I_20118 | TCMID_I_25267 itcm_i_25909 25910 α-toxicarol 442826 CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C 2 TCMID_I_21467 | TCMID_I_32080 itcm_i_25910 25911 eudesobovatol a 442837 C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C 2 SMIT15352 TCMID_I_7516 itcm_i_25911 25912 crisiadine 442850 C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O 3 TCMID_I_4237 itcm_i_25912 25913 crisiatine 442851 C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O 4 TCMID_I_4238 itcm_i_25913 25914 (+)-galbacin 442873 C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 TCMID_I_8084 itcm_i_25914 25915 anisotine 442884 CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC 3 TCMID_I_1291 itcm_i_25915 25916 echinorine 442898 C[N+]1=CC=C(C2=CC=CC=C21)OC C[N+]1=CC=C(C2=CC=CC=C21)OC 2 TCMID_I_6691 itcm_i_25916 25917 haplophyllidine 442910 CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C 2 TCMID_I_9223 itcm_i_25917 25918 isodictamnine 442913 CN1C2=CC=CC=C2C(=O)C3=C1OC=C3 CN1C2=CC=CC=C2C(=O)C3=C1OC=C3 3 TCMID_I_11373 | TCMID_I_31345 itcm_i_25918 25919 3-PRENYL-4-HYDROXYACETOPHENONE 442916 CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C 1 TCMID_I_10471 itcm_i_25919 25920 neoisostegane 442918 COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC 2 TCMID_I_15409 itcm_i_25920 25921 lucridine 442920 CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O 2 TCMID_I_23296 itcm_i_25921 25922 tricyclodehydroisohumulone 442926 CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O 0 SMIT17978 TCMID_I_21583 itcm_i_25922 25923 otobain 442928 C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5 C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5 2 TCMID_I_16256 itcm_i_25923 25924 pteleatin 442930 CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O 2 TCMID_I_18088 itcm_i_25924 25925 phrymarolin i 442932 CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6 CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6 2 TCMID_I_17188 | TCMID_I_31797 itcm_i_25925 25926 piptanthine 442961 C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3 C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3 0 TCMID_I_33047 itcm_i_25926 25927 buxamine e 442970 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N 0 TCMID_I_2816 itcm_i_25927 25928 paravallarine 442980 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1 0 SMIT17110 TCMID_I_16647 itcm_i_25928 25929 zygandenine 442987 C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O 0 TCMID_I_32269 | TCMID_I_23017 itcm_i_25929 25930 trichocarpin 442989 C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_21541 itcm_i_25930 25931 turgorin 442990 C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O 1 TCMID_I_22106 itcm_i_25931 25932 podorhizol β-d-glucoside 443015 COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_17581 | TCMID_I_31823 itcm_i_25932 25933 prostalidin a 443016 COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2 COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2 3 TCMID_I_17941 itcm_i_25933 25934 styraxin 443022 COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O 2 TCMID_I_20403 itcm_i_25934 25935 10-deoxygeniposidicacid 443353 CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_5175 itcm_i_25935 25936 horhammericine 443358 CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC)O 1 TCMID_I_33056 | TCMID_I_42992 itcm_i_25936 25937 Ⅸ,lochnerinine 443417 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC 1 TCMID_I_42994 | TCMID_I_12941 itcm_i_25937 25938 cerberoside 443619 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O 0 TCMID_I_3417 itcm_i_25938 25939 peonidin-3-glucoside 443654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 TCMID_I_16888 itcm_i_25939 25940 hamayne 443670 C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O 1 TCMID_I_9205 itcm_i_25940 25941 3-o-acetylhamayne 443671 CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O 1 TCMID_I_408 itcm_i_25941 25942 1-o-acetyllycorine 443672 CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O 1 TCMID_I_460 itcm_i_25942 25943 1-epideacetylbowdensine? 443673 COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5 COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5 1 TCMID_I_6882 | TCMID_I_6881 itcm_i_25943 25944 trisphaeridine 443684 C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2 C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2 3 TCMID_I_22024 itcm_i_25944 25945 (?)-pancracine 443688 C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O 1 TCMID_I_16588 itcm_i_25945 25946 (±)-6-acetonyldihydrochelerythrine 443700 CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 3 TCMID_I_112 itcm_i_25946 25947 papyramine 443727 CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1 CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1 1 TCMID_I_16622 itcm_i_25947 25948 dioncophyllinol b 443775 C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O 3 TCMID_I_6432 itcm_i_25948 25949 ancistrobrevin 443776 C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)OC 3 TCMID_I_33058 itcm_i_25949 25950 isoshinolone 443777 C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O 1 TCMID_I_33059 | TCMID_I_38715 itcm_i_25950 25951 cyanidin-3-o-(6''-o-malonyl-β-glucopyranoside) 443915 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O 3 TCMID_I_4444 itcm_i_25951 25952 fenugreekine 444170 C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O 3 TCMID_I_36355 itcm_i_25952 25953 3alpha-hydroxy-6-oxo-5alpha-cholanic acid 444262 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C 0 TCMID_I_31245 itcm_i_25953 25954 trihydroxypropylpterisin 444632 C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@H]([C@@H](CO)O)O C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@H]([C@@H](CO)O)O 2 TCMID_I_21825 itcm_i_25954 25955 lactamic acid 445063 CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O 0 TCMID_I_34705 itcm_i_25955 25956 α-lipoicacid 445125 C1CSS[C@H]1CCCCC(=O)O C1CSS[C@H]1CCCCC(=O)O 0 TCMID_I_12894 itcm_i_25956 25957 docosahexaenoic acid 445580 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 0 TCMID_I_33072 | TCMID_I_36447 itcm_i_25957 25958 ε-carotene 446439 CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C 0 TCMID_I_3212 | TCMID_I_30747 itcm_i_25958 25959 3beta,17alpha-dihydroxy-5alpha-androstane 446934 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 TCMID_I_25915 | TCMID_I_30600 itcm_i_25959 25960 compound 9 447994 COC(=O)C1=C(C=CC=C1OC/C=C/C2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O COC(=O)C1=C(C=CC=C1OC/C=C/C2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O 3 TCMID_I_26488 itcm_i_25960 25961 lycoperodine 1 449440 C1[C@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O C1[C@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O 2 TCMID_I_13206 | TCMID_I_40774 | TCMID_I_42106 itcm_i_25961 25962 lancilactone b 451864 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=C[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=C[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C 0 TCMID_I_12473 itcm_i_25962 25963 lancilactone 451865 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C 0 TCMID_I_33097 | TCMID_I_12474 itcm_i_25963 25964 m-digallate 452730 COCCOCCOCCOC(=O)C1=CC(=C(C(=C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O COCCOCCOCCOC(=O)C1=CC(=C(C(=C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 2 TCMID_I_34565 itcm_i_25964 25965 iridoid 453214 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_33102 | TCMID_I_39391 itcm_i_25965 25966 calanolide e2 454259 CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O 1 TCMID_I_2942 itcm_i_25966 25967 macrocarpal a 454457 CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C 1 SMIT16396 TCMID_I_13308 itcm_i_25967 25968 15-oxo-23,24-dihydrocucurbitacin f 455562 C[C@]12CC(=O)[C@@]3([C@H]([C@@]1(C(=O)[C@H](C2[C@](C)(C(=O)CCC(C)(C)O)O)O)C)CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C C[C@]12CC(=O)[C@@]3([C@H]([C@@]1(C(=O)[C@H](C2[C@](C)(C(=O)CCC(C)(C)O)O)O)C)CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C 0 TCMID_I_16303 itcm_i_25968 25969 4-demethyl-picropodophyllotoxin 456051 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O 2 TCMID_I_5090 itcm_i_25969 25970 α-conidendrin 457194 COC1=C(C=C2[C@@H]([C@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O COC1=C(C=C2[C@@H]([C@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O 2 TCMID_I_3980 itcm_i_25970 25971 atranol 458186 CC1=CC(=C(C(=C1)O)C=O)O CC1=CC(=C(C(=C1)O)C=O)O 1 TCMID_I_38681 itcm_i_25971 25972 putranjiyain a 460509 C1[C@@H](C(C2(O1)[C@@H]3C45CC6(O3)[C@]7([C@H]4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7([C@]6(O2)O)O)O)O)O C1[C@@H](C(C2(O1)[C@@H]3C45CC6(O3)[C@]7([C@H]4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7([C@]6(O2)O)O)O)O)O 4 TCMID_I_31866 itcm_i_25972 25973 retrojusticidin b 460888 COC1=CC2=CC3=C(COC3=O)C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5 COC1=CC2=CC3=C(COC3=O)C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5 3 TCMID_I_18647 itcm_i_25973 25974 3,4-di-o-caffeoyl,quinic,acid 465405 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_29861 itcm_i_25974 25975 purine derivatives 465410 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3Cl)CO)CO.C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C2N=CN=C3Cl)CO)CO C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3Cl)CO)CO.C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C2N=CN=C3Cl)CO)CO 4 TCMID_I_33114 itcm_i_25975 25976 rhicanthin d 465430 CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4 CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4 2 TCMID_I_18756 itcm_i_25976 25977 termilign 466076 COC1=CC(=C(C=C1)CC(=C)C(=C)CC2=CC=C(C=C2)O)O COC1=CC(=C(C=C1)CC(=C)C(=C)CC2=CC=C(C=C2)O)O 2 TCMID_I_20959 itcm_i_25977 25978 7-methoxyflavone 466268 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3 3 TCMID_I_40776 itcm_i_25978 25979 rhusflavone 466314 C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O 4 TCMID_I_18807 | TCMID_I_18806 itcm_i_25979 25980 3,8''-biringenin-7''-o-β-glucoside 466322 C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O 4 TCMID_I_2383 | TCMID_I_30659 itcm_i_25980 25981 prodelphinidin b2 467304 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O 4 TCMID_I_17885 itcm_i_25981 25982 prodelphinidin b 23,3'-di-o-gallate 467306 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 TCMID_I_17886 itcm_i_25982 25983 3',4',5,7-tetrahydroxyflavanol 467484 C1=C(C=C(C=C1O)O)C2=C(C(=O)C3=C(O2)C(=CC(=C3)O)O)O C1=C(C=C(C=C1O)O)C2=C(C(=O)C3=C(O2)C(=CC(=C3)O)O)O 3 TCMID_I_32030 itcm_i_25983 25984 gb-1a 467746 C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O 4 TCMID_I_31009 itcm_i_25984 25985 7,8-dimethyl-2-(1-methylethyl)phenthren-3-ol 467783 CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)O)C CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)O)C 3 TCMID_I_6373 itcm_i_25985 25986 triterpenoid glycoside 1 467830 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_26123 itcm_i_25986 25987 protolichesterinicacid 468953 CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 0 TCMID_I_17965 itcm_i_25987 25988 16β,17-dihydroxy-ent-kauran-19-oicacid 469209 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O 0 TCMID_I_5931 itcm_i_25988 25989 16α-hydro-19-al-ent-kauran-17-oicacid 469659 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)C)C=O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)C)C=O 0 TCMID_I_9705 itcm_i_25989 25990 (—)-8-oxotetrahydrothalifendine 470416 COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O 2 TCMID_I_38245 itcm_i_25990 25991 1,3,4,6-tetra-o-galloyl-beta-d-glucose 471531 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 TCMID_I_29638 itcm_i_25991 25992 8-prenylluteone 471687 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C 3 TCMID_I_17823 itcm_i_25992 25993 cochalicacid 476486 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O 0 TCMID_I_3866 MOL003386 itcm_i_25993 25994 12-o-(2-methylbutyryl)phorbol-13-dodecanoate 476549 CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO 0 TCMID_I_14194 | TCMID_I_26674 itcm_i_25994 25995 phlorin 476785 C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_17157 | TCMID_I_36370 itcm_i_25995 25996 (+)-dihydroguaiaretic,acid 476861 C[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](C)CC2=CC(=C(C=C2)OC)OC C[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](C)CC2=CC(=C(C=C2)OC)OC 2 TCMID_I_27949 itcm_i_25996 25997 α-hydrojuglone 477404 C1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 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CC(=CCC1=C(C=CC(=C1)C(=O)CC(=O)C2=C(C=C3C(=C2)C=CC(O3)(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C(=O)CC(=O)C2=C(C=C3C(=C2)C=CC(O3)(C)C)O)O)C 2 TCMID_I_43215 itcm_i_26002 26003 (±)-albanol b 480819 CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O)O CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O)O 6 TCMID_I_847 | TCMID_I_25810 | TCMID_I_28779 | TCMID_I_38368 itcm_i_26003 26004 broussoflavonol b 480828 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C 3 TCMID_I_2632 itcm_i_26004 26005 kazinol b 480869 CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C 2 TCMID_I_12183 itcm_i_26005 26006 (2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-α-d-quinovopyranosyl)glycerol 481096 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_6480 itcm_i_26006 26007 saponin 4 482163 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_19321 itcm_i_26007 26008 morindone-5-methylether 482558 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O 2 TCMID_I_14967 itcm_i_26008 26009 geumonoid 482574 C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C 0 TCMID_I_37290 itcm_i_26009 26010 8α-(3-hydroxy-4-acetoxy-2-methylene-butanoyl-oxy)-dehydro-melitensin 483219 CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)CO)(C)C=C)O CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)CO)(C)C=C)O 0 TCMID_I_9758 itcm_i_26010 26011 atticin 483223 CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@H]([C@@H]1C(=C)C(=O)OC)O)CO)O)C)O CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@H]([C@@H]1C(=C)C(=O)OC)O)CO)O)C)O 0 TCMID_I_2002 itcm_i_26011 26012 (+)-8,11,13-totaratriene-12,13-diol 484424 CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C 1 TCMID_I_21459 itcm_i_26012 26013 dihydrochelerythrine 6880-91-7 485077 CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5 CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5 3 SMIT01215 TCMID_I_5557 MOL001461 itcm_i_26013 26014 5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran 485186 COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO 3 TCMID_I_10664 itcm_i_26014 26015 egonol glucoside 485187 COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_6716 | TCMID_I_8708 itcm_i_26015 26016 19-acetoxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20-al 485584 CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)C=O)C CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)C=O)C 1 TCMID_I_187 itcm_i_26016 26017 glepidotin d 486505 CC(=CCC1=C(C=C(C=C1OCC=C(C)C)CCC2=CC(=CC=C2)O)O)C CC(=CCC1=C(C=C(C=C1OCC=C(C)C)CCC2=CC(=CC=C2)O)O)C 2 TCMID_I_8550 itcm_i_26017 26018 6-methoxyboeravinone c 487169 CC1=C(C=C2C(=C1O)C(=O)[C@@]3([C@@H](O2)[C@@H](OC4=C3C=CC=C4O)OC)O)OC CC1=C(C=C2C(=C1O)C(=O)[C@@]3([C@@H](O2)[C@@H](OC4=C3C=CC=C4O)OC)O)OC 2 TCMID_I_13853 itcm_i_26018 26019 lysichitalexin 487892 COC1=CC=C(C=C1)CC[N+](=O)[O-] COC1=CC=C(C=C1)CC[N+](=O)[O-] 1 TCMID_I_13252 itcm_i_26019 26020 3-epiglochidiol 488250 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C 0 TCMID_I_35503 itcm_i_26020 26021 kalasimide 489939 CC1=CC(=O)NC2=C(C3=CC=CC=C3C(=C12)OC)OC CC1=CC(=O)NC2=C(C3=CC=CC=C3C(=C12)OC)OC 3 TCMID_I_12112 itcm_i_26021 26022 moronicacid 489941 C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O 0 TCMID_I_14972 itcm_i_26022 26023 (+)-5'-demethoxyepiexcelsin 489947 COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6 COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6 2 TCMID_I_5045 itcm_i_26023 26024 taiwanin e 493164 C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O 3 TCMID_I_20628 itcm_i_26024 26025 anixanthone 493305 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=CC=C4)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=CC=C4)O)C=CC(O2)(C)C)C 3 TCMID_I_1135 itcm_i_26025 26026 vellosine 494041 COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O 1 TCMID_I_22353 itcm_i_26026 26027 petasalbin 495921 CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C 1 TCMID_I_16996 itcm_i_26027 26028 trigofoenoside d 496770 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O 0 TCMID_I_21635 itcm_i_26028 26029 12α-hydroxypachyrrhizone 497189 COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@]4(C3=O)O)OCO6)C=CO2 COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@]4(C3=O)O)OCO6)C=CO2 3 TCMID_I_10588 | TCMID_I_31248 itcm_i_26029 26030 lindenolide e 497198 CC1=C([C@@]([C@H]2[C@@H]1C2)(C)CC3=C(C(=O)OC3=O)C)C=O CC1=C([C@@]([C@H]2[C@@H]1C2)(C)CC3=C(C(=O)OC3=O)C)C=O 0 TCMID_I_12856 itcm_i_26030 26031 lindenolide f 497199 CC1=C2[C@@H](C3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)C56C[C@]7([C@@H]8C[C@@H]8C(=C)C7[C@H](C5=C(C(=O)O6)C)O)C)C)O CC1=C2[C@@H](C3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)C56C[C@]7([C@@H]8C[C@@H]8C(=C)C7[C@H](C5=C(C(=O)O6)C)O)C)C)O 0 TCMID_I_12857 itcm_i_26031 26032 lindenolide h 497201 CC1=C2[C@H](C[C@]3([C@@H]4C[C@@H]4C(=C)[C@@H]3[C@H]2OC(=O)C)C)OC1=O CC1=C2[C@H](C[C@]3([C@@H]4C[C@@H]4C(=C)[C@@H]3[C@H]2OC(=O)C)C)OC1=O 0 TCMID_I_12859 itcm_i_26032 26033 heradine 497209 COC1=C2C(=C3C4=C1CCN[C@H]4CC5=C3C(=C(C=C5)O)OC)OCO2 COC1=C2C(=C3C4=C1CCN[C@H]4CC5=C3C(=C(C=C5)O)OC)OCO2 2 TCMID_I_31090 | TCMID_I_9443 itcm_i_26033 26034 lindechunine b 497802 C1CN[C@H]2CC3=CC4=C(C(=C3C5=C2C1=CC6=C5OCO6)O)OCO4 C1CN[C@H]2CC3=CC4=C(C(=C3C5=C2C1=CC6=C5OCO6)O)OCO4 2 TCMID_I_12855 itcm_i_26034 26035 lindechunine a 497803 COC1=C2C(=C3C4=C(C=CC(=C4OC)O)C(=O)C5=NC=CC1=C35)OCO2 COC1=C2C(=C3C4=C(C=CC(=C4OC)O)C(=O)C5=NC=CC1=C35)OCO2 3 TCMID_I_12854 itcm_i_26035 26036 ocokryptine 497805 CN1CCC2=C3[C@@H]1CC4=C(C3=C(C5=C2OCO5)OC)C(=C(C=C4)OC)O CN1CCC2=C3[C@@H]1CC4=C(C3=C(C5=C2OCO5)OC)C(=C(C=C4)OC)O 2 TCMID_I_15919 itcm_i_26036 26037 n-methylherngerine 497829 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)O)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)O)OC)OCO3 2 TCMID_I_14475 | TCMID_I_25532 itcm_i_26037 26038 Phorbol 13-acetate 499953 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O 0 TCMID_I_34057 itcm_i_26038 26039 herndonine 500428 C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6 C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6 3 TCMID_I_9448 itcm_i_26039 26040 7-oxoherngerine 500429 COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O COC1=C(C=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)O 3 TCMID_I_16333 itcm_i_26040 26041 7-oxohergine 500430 COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=C2C(=C(C=C4)O)OC)OC COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=C2C(=C(C=C4)O)OC)OC 3 TCMID_I_16331 itcm_i_26041 26042 desmosdumotin a 503272 C[C@H]1[C@@H](C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3 C[C@H]1[C@@H](C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3 2 TCMID_I_5267 itcm_i_26042 26043 argemexicaine a 503962 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C=CC(=C4OC)OC)OCO3 2 TCMID_I_1665 itcm_i_26043 26044 argemexicaine b 503963 CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC 2 TCMID_I_1666 itcm_i_26044 26045 3-formylcarbazole 504067 C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)C=O C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)C=O 3 TCMID_I_7896 itcm_i_26045 26046 mukol 504068 C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O C1=CC=C2C(=C1)C3=C(N2)C=C(C(=C3)C=O)O 3 TCMID_I_15019 itcm_i_26046 26047 methyl carbazole-3-carboxylate 504069 COC(=O)C1=CC2=C(C=C1)NC3=CC=CC=C32 COC(=O)C1=CC2=C(C=C1)NC3=CC=CC=C32 3 TCMID_I_14210 itcm_i_26047 26048 clausine k 504070 COC1=CC2=C(C=C1)C3=CC(=C(C=C3N2)OC)C(=O)O COC1=CC2=C(C=C1)C3=CC(=C(C=C3N2)OC)C(=O)O 3 TCMID_I_3799 itcm_i_26048 26049 n-hexadecanoic 504166 CCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT18779 TCMID_I_34740 itcm_i_26049 26050 isocordatooblongicacid 508031 C[C@H]1[C@H](OC2=C(C1=O)C(=C3C=CC(OC3=C2C(C)CC(=O)OC)(C)C)O)C C[C@H]1[C@H](OC2=C(C1=O)C(=C3C=CC(OC3=C2C(C)CC(=O)OC)(C)C)O)C 1 TCMID_I_11338 itcm_i_26050 26051 cudraphenone d 509243 CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C 2 TCMID_I_4341 itcm_i_26051 26052 cudraflavanone b 509244 CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C 2 TCMID_I_4334 itcm_i_26052 26053 dissectol a 509254 CC(CCCC(=C)[C@H]1CO[C@H]2C1(C(=O)[C@@H]([C@H](O2)CO)O)O)CO CC(CCCC(=C)[C@H]1CO[C@H]2C1(C(=O)[C@@H]([C@H](O2)CO)O)O)CO 0 TCMID_I_6517 itcm_i_26053 26054 mangostenone a 509267 CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C2=O)O)C CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C2=O)O)C 3 TCMID_I_13481 itcm_i_26054 26055 dulcisxanthone d 509268 CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C 3 TCMID_I_6628 itcm_i_26055 26056 demethylcalabaxanthone 509270 CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)C 3 TCMID_I_5063 itcm_i_26056 26057 mauotusinin 514180 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O 6 TCMID_I_13605 | TCMID_I_39016 itcm_i_26057 26058 imanin 517202 C1(=NC(=O)N(C(=O)N1Cl)Cl)[O-].[+] C1(=NC(=O)N(C(=O)N1Cl)Cl)[O-].[+] 1 TCMID_I_24660 itcm_i_26058 26059 2-Methyl 6-methylene 2-octene 517740 CCC(=C)CCC=C(C)C CCC(=C)CCC=C(C)C 0 TCMID_I_37980 | TCMID_I_38038 itcm_i_26059 26060 2-Methyl-propanoic acid, nonyl ester 517863 CCCCCCCCCOC(=O)C(C)C CCCCCCCCCOC(=O)C(C)C 0 TCMID_I_42009 itcm_i_26060 26061 bornyl formate 518472 CC1(C2CCC1(C(C2)OC=O)C)C CC1(C2CCC1(C(C2)OC=O)C)C 0 SMIT18509 TCMID_I_24055 itcm_i_26061 26062 γ--Hiroki mellow 518696 O=[Fe]O[Fe]=O O=[Fe]O[Fe]=O 0 TCMID_I_34588 | TCMID_I_23482 itcm_i_26062 26063 calcium silicate 518851 O=[Si]=O.O=[Ca] O=[Si]=O.O=[Ca] 0 TCMID_I_24905 itcm_i_26063 26064 1,19-eicosadiene 519006 C=CCCCCCCCCCCCCCCCCC=C C=CCCCCCCCCCCCCCCCCC=C 0 TCMID_I_40777 itcm_i_26064 26065 b-selinene 519361 CC(=C)C1CCC2(CCCC(=C)C2C1)C CC(=C)C1CCC2(CCCC(=C)C2C1)C 0 TCMID_I_34155 itcm_i_26065 26066 3,5-Dimethylundecane 519404 CCCCCCC(C)CC(C)CC CCCCCCC(C)CC(C)CC 0 TCMID_I_40781 itcm_i_26066 26067 2-hydroxyacetylfuran 519466 C1=COC(=C1)C(=O)CO C1=COC(=C1)C(=O)CO 1 TCMID_I_37399 itcm_i_26067 26068 4-hydroxy-2-methoxybenzaldehyde 519541 COC1=C(C=CC(=C1)O)C=O COC1=C(C=CC(=C1)O)C=O 1 TCMID_I_29282 | TCMID_I_38082 itcm_i_26068 26069 cedr-8-en-13-ol 519545 CC1CCC2C13CC=C(C(C3)C2(C)CO)C CC1CCC2C13CC=C(C(C3)C2(C)CO)C 0 TCMID_I_33147 itcm_i_26069 26070 heptyl ethyl ether 519677 CCCCCCCOCC CCCCCCCOCC 0 TCMID_I_9417 itcm_i_26070 26071 p-mentha-1,4-dien-7-ol 519966 CC(C)C1=CCC(=CC1)CO CC(C)C1=CCC(=CC1)CO 0 TCMID_I_40784 itcm_i_26071 26072 6-methyl-5-hepten-1-yne 519983 CC(=CCCC#C)C CC(=CCCC#C)C 0 TCMID_I_35231 itcm_i_26072 26073 cyclooctane, 1, 2- diethyl- 520065 CCC1CCCCCCC1CC CCC1CCCCCCC1CC 0 TCMID_I_40785 itcm_i_26073 26074 Dodecane, 5,8-diethyl- 520105 CCCCC(CC)CCC(CC)CCCC CCCCC(CC)CCC(CC)CCCC 0 TCMID_I_40786 itcm_i_26074 26075 10-oxo-isodam-3-en-15-ol 520295 CC1=C(C(CCC1=O)(C)C)CCC(C)O CC1=C(C(CCC1=O)(C)C)CCC(C)O 0 TCMID_I_40313 itcm_i_26075 26076 2,4-dimethyl-decane 520357 CCCCCCC(C)CC(C)C CCCCCCC(C)CC(C)C 0 TCMID_I_42368 itcm_i_26076 26077 p-Menth-1-en-9-al 520440 CC1=CCC(CC1)C(C)C=O CC1=CCC(CC1)C(C)C=O 0 TCMID_I_39850 itcm_i_26077 26078 3,5-diethyl-1,2,4-trithiolane 520895 CCC1SC(SS1)CC CCC1SC(SS1)CC 0 TCMID_I_34681 itcm_i_26078 26079 6-methyl-1-octanol 520908 CCC(C)CCCCCO CCC(C)CCCCCO 0 TCMID_I_14624 itcm_i_26079 26080 2,7- dimethyl- 1,6- octadiene 520985 CC(=CCCCC(=C)C)C CC(=CCCCC(=C)C)C 0 TCMID_I_40789 itcm_i_26080 26081 2-Isoamylpyrazine 521012 CC(C)CCC1=NC=CN=C1 CC(C)CCC1=NC=CN=C1 1 TCMID_I_35277 itcm_i_26081 26082 1-bromotriacontane 521082 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr 0 TCMID_I_38116 itcm_i_26082 26083 di-epi-α-cedrene 521207 CC1CCC2C13CC=C(C(C3)C2(C)C)C CC1CCC2C13CC=C(C(C3)C2(C)C)C 0 TCMID_I_33155 | TCMID_I_38651 | TCMID_I_30208 itcm_i_26083 26084 γ-patchoulene 521302 CC1CCC23C1CC(C2(C)C)CCC3=C CC1CCC23C1CC(C2(C)C)CCC3=C 0 TCMID_I_16696 itcm_i_26084 26085 trachylobane 521405 CC1(CCCC2(C1CCC34C2CC5C(C3)C5(C4)C)C)C CC1(CCCC2(C1CCC34C2CC5C(C3)C5(C4)C)C)C 0 TCMID_I_33156 itcm_i_26085 26086 3-methylpentyl-benzene 521502 CCC(C)CCC1=CC=CC=C1 CCC(C)CCC1=CC=CC=C1 1 TCMID_I_29261 itcm_i_26086 26087 α-patchoulene 521710 CC1CCC23C1CC(C2(C)C)CC=C3C CC1CCC23C1CC(C2(C)C)CC=C3C 0 SMIT18844 TCMID_I_16694 | TCMID_I_25369 itcm_i_26087 26088 seli-3,7(11)-diene 522296 CC1=CCCC2(C1CC(=C(C)C)CC2)C CC1=CCCC2(C1CC(=C(C)C)CC2)C 0 TCMID_I_41345 | TCMID_I_42974 | TCMID_I_19665 itcm_i_26088 26089 metamizole sodium 522325 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[+] CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[+] 2 TCMID_I_25114 itcm_i_26089 26090 10,12-octadecadiynoicacid 522487 CCCCCC#CC#CCCCCCCCCC(=O)O CCCCCC#CC#CCCCCCCCCC(=O)O 0 TCMID_I_40790 itcm_i_26090 26091 5-methyl-1-undecene 522550 CCCCCCC(C)CCC=C CCCCCCC(C)CCC=C 0 TCMID_I_34662 itcm_i_26091 26092 8- methyl-1-undecene 522552 CCCC(C)CCCCCC=C CCCC(C)CCCCCC=C 0 TCMID_I_33159 itcm_i_26092 26093 2, 3-Dihydro-1, 1, 5, 6-tetramethyl-1H-indene 523106 CC1=CC2=C(C=C1C)C(CC2)(C)C CC1=CC2=C(C=C1C)C(CC2)(C)C 1 TCMID_I_40792 itcm_i_26093 26094 3-(4-hydroxy-3-methoxy-phenyl)propionic,acid,methyl,ester 523498 COC1=C(C=CC(=C1)CCC(=O)OC)O COC1=C(C=CC(=C1)CCC(=O)OC)O 1 TCMID_I_29203 itcm_i_26094 26095 12-oxabicyclo[9.1.0]dodeca-3,7-diene,1,5,5,8-tetramethyl- 524129 CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C 0 TCMID_I_40793 itcm_i_26095 26096 dodecane,5-cyclohexyl- 524422 CCCCCCCC(CCCC)C1CCCCC1 CCCCCCCC(CCCC)C1CCCCC1 0 TCMID_I_40794 itcm_i_26096 26097 tridecane,4-cyclohexyl 524438 CCCCCCCCCC(CCC)C1CCCCC1 CCCCCCCCCC(CCC)C1CCCCC1 0 TCMID_I_40795 itcm_i_26097 26098 cholestenyl butyrat 525278 CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C 0 TCMID_I_33161 itcm_i_26098 26099 stigmastan-3,5-diene 525918 CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C)C(C)C 0 TCMID_I_40796 itcm_i_26099 26100 Seli-6-en-4-ol 527220 CC(C)C1=CC2C(CCCC2(C)O)(CC1)C CC(C)C1=CC2C(CCCC2(C)O)(CC1)C 0 TCMID_I_36582 itcm_i_26100 26101 tricyclovetivene 527242 CC1(C2CCC3(C2)C(CCC3C1=C)CO)C CC1(C2CCC3(C2)C(CCC3C1=C)CO)C 0 TCMID_I_21585 itcm_i_26101 26102 rosifoliol 527256 CC1CCCC2(C1=CC(CC2)C(C)(C)O)C CC1CCCC2(C1=CC(CC2)C(C)(C)O)C 0 TCMID_I_27346 itcm_i_26102 26103 1,8-menthadien-4-ol 527428 CC1=CCC(CC1)(C(=C)C)O CC1=CCC(CC1)(C(=C)C)O 0 TCMID_I_40797 itcm_i_26103 26104 trihydroxyMenthane 528375 CC(C)C1(CCC(C(C1)O)(C)O)O CC(C)C1(CCC(C(C1)O)(C)O)O 0 TCMID_I_38105 itcm_i_26104 26105 3,5-dimethylbutylbenzene 528693 CCCCC1=CC(=CC(=C1)C)C CCCCC1=CC(=CC(=C1)C)C 1 TCMID_I_6328 itcm_i_26105 26106 calacorene 528708 CC1=CCC(C2=C1C=CC(=C2)C)C(C)C CC1=CCC(C2=C1C=CC(=C2)C)C(C)C 1 TCMID_I_26918 itcm_i_26106 26107 1,3e-tridecadiene-5,7,9,11-tetrayne 528755 CC#CC#CC#CC#CC=CC=C CC#CC#CC#CC#CC=CC=C 0 TCMID_I_21588 itcm_i_26107 26108 nocosanediol-6 528981 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO[Si](C)(C)C)O[Si](C)(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO[Si](C)(C)C)O[Si](C)(C)C 0 TCMID_I_37963 itcm_i_26108 26109 5-methyl-2-octyl-3(2H)-furanone 529383 CCCCCCCCC1C(=O)C=C(O1)C CCCCCCCCC1C(=O)C=C(O1)C 0 TCMID_I_34687 itcm_i_26109 26110 phthalene,1,2,3,4- tetrahydro- 1,5,7- trimethyl 529436 CC1CCCC2=C(C=C(C=C12)C)C CC1CCCC2=C(C=C(C=C12)C)C 1 TCMID_I_40798 itcm_i_26110 26111 ?Z-Ligustilide 529865 CCCC=C1C2=C(C=CCC2)C(=O)O1 CCCC=C1C2=C(C=CCC2)C(=O)O1 0 SMIT18305 TCMID_I_39953 itcm_i_26111 26112 2-Hydroxycineole 529885 CC1(C2CCC(O1)(C(C2)O)C)C CC1(C2CCC(O1)(C(C2)O)C)C 0 TCMID_I_33233 itcm_i_26112 26113 4-hydroxy-2, 6-dimethoxy-benzaldehyde 529894 COC1=CC(=CC(=C1C=O)OC)O COC1=CC(=CC(=C1C=O)OC)O 1 TCMID_I_40799 itcm_i_26113 26114 9-Ethyl heptadecane 529995 CCCCCCCCC(CC)CCCCCCCC CCCCCCCCC(CC)CCCCCCCC 0 TCMID_I_33234 itcm_i_26114 26115 ethyl,nodecanoate 530340 CC(C)CCCCCCCCCCCCCCCCC(=O)OC CC(C)CCCCCCCCCCCCCCCCC(=O)OC 0 TCMID_I_28087 itcm_i_26115 26116 trans-liloloxide 530403 CC(=CCCC1(C(O1)CO)C)C CC(=CCCC1(C(O1)CO)C)C 0 TCMID_I_37222 | TCMID_I_40801 itcm_i_26116 26117 (+)-4-carene 530422 CC1CC2C(C2(C)C)C=C1 CC1CC2C(C2(C)C)C=C1 0 TCMID_I_28026 | TCMID_I_33235 | TCMID_I_36384 | TCMID_I_36900 itcm_i_26117 26118 isoledene 530426 CC1CCC2C(C2(C)C)C3=C1CCC3C CC1CCC2C(C2(C)C)C3=C1CCC3C 0 TCMID_I_29932 itcm_i_26118 26119 (+)-sativen 530427 CC(C)C1CCC2(C3C1C(C2=C)CC3)C CC(C)C1CCC2(C3C1C(C2=C)CC3)C 0 TCMID_I_29569 itcm_i_26119 26120 Ledeneoxide-(II) 534497 CC1CCC23C1C4C(C4(C)C)CCC2(O3)C CC1CCC23C1C4C(C4(C)C)CCC2(O3)C 0 TCMID_I_38219 | TCMID_I_43307 itcm_i_26120 26121 11-Octadecynoic acid methyl ester 534851 CCCCCCC#CCCCCCCCCCC(=O)OC CCCCCCC#CCCCCCCCCCC(=O)OC 0 TCMID_I_38343 itcm_i_26121 26122 propyl cyclopentane 534899 CCCSC1CCCC1 CCCSC1CCCC1 0 TCMID_I_25155 itcm_i_26122 26123 4,8-dimethyl-1,7-nodiene 534956 CC(CCC=C(C)C)CC=C CC(CCC=C(C)C)CC=C 0 TCMID_I_40803 itcm_i_26123 26124 humulinone 534962 CC(C)CC(=O)C1=C(C(C(C1=O)(C(=O)CC=C(C)C)O)(CC=C(C)C)O)O CC(C)CC(=O)C1=C(C(C(C1=O)(C(=O)CC=C(C)C)O)(CC=C(C)C)O)O 0 TCMID_I_9676 itcm_i_26124 26125 benzene,[1-(2-propenyloxy)-3-butenyl] 535320 C=CCC(C1=CC=CC=C1)OCC=C C=CCC(C1=CC=CC=C1)OCC=C 1 TCMID_I_40804 itcm_i_26125 26126 4-Ethoxy-2-butanone 536145 CCOCCC(=O)C CCOCCC(=O)C 0 TCMID_I_40266 itcm_i_26126 26127 3-Methoxypropyl acetate 536841 CC(=O)OCCCOC CC(=O)OCCCOC 0 TCMID_I_40270 itcm_i_26127 26128 Cyclohexadecane,1,2-diethyl- 536940 CCC1CCCCCCCCCCCCCCC1CC CCC1CCCCCCCCCCCCCCC1CC 0 TCMID_I_40806 itcm_i_26128 26129 hexane,1-hexyloxy-3-methyl- 537316 CCCCCCOCCC(C)CCC CCCCCCOCCC(C)CCC 0 TCMID_I_40807 itcm_i_26129 26130 2- Nonone 537408 CC(=O)CCCCCCCO CC(=O)CCCCCCCO 0 TCMID_I_33295 itcm_i_26130 26131 2-hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin 538297 CC1(C(CCC2(C13CCC(C2)OO3)C)O)C CC1(C(CCC2(C13CCC(C2)OO3)C)O)C 0 TCMID_I_40808 itcm_i_26131 26132 3(10)-Caren-4-ol, acetoacetic acid ester 538448 CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C CC(=O)CC(=O)OC1CC2C(C2(C)C)CC1=C 0 TCMID_I_40809 itcm_i_26132 26133 wilfotrine 538552 CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 2 TCMID_I_22679 itcm_i_26133 26134 2,6-dimethyl-3,5,7-octatriene-2-ol 538933 CC(=CC=CC(C)(C)O)C=C CC(=CC=CC(C)(C)O)C=C 0 TCMID_I_28028 itcm_i_26134 26135 6-acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one 538983 CC1C2C1(CC(CC2=O)(C)C)C(=O)C CC1C2C1(CC(CC2=O)(C)C)C(=O)C 0 TCMID_I_40810 itcm_i_26135 26136 2(Methoxymethyl)-2,4,5-trimethyl-1,3-dioxolane 539101 CC1C(OC(O1)(C)COC)C CC1C(OC(O1)(C)COC)C 0 TCMID_I_40277 itcm_i_26136 26137 beta.-Pinene 539536 CC(=O)CC1CC2CC(C1=C)C2(C)C CC(=O)CC1CC2CC(C1=C)C2(C)C 0 TCMID_I_33300 itcm_i_26137 26138 Dihydropseudoio 540027 CC1CCC(N(C1)C(=O)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(=C5)OC(=O)C)C)C)OC(=O)C CC1CCC(N(C1)C(=O)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(=C5)OC(=O)C)C)C)OC(=O)C 0 TCMID_I_39874 itcm_i_26138 26139 3- amino- 2- benzylbutanoic acid 541835 CC(C(CC1=CC=CC=C1)C(=O)O)N CC(C(CC1=CC=CC=C1)C(=O)O)N 1 TCMID_I_39886 itcm_i_26139 26140 N-(1- cyclohexylethyl)propamide 541858 CCC(=O)NC(C)C1CCCCC1 CCC(=O)NC(C)C1CCCCC1 0 TCMID_I_35147 itcm_i_26140 26141 3-Methyl-2-octanol 542298 CCCCCC(C)C(C)O CCCCCC(C)C(C)O 0 TCMID_I_35274 itcm_i_26141 26142 Pentanoic acid,10-undecenyl ester 543363 CCCCC(=O)OCCCCCCCCCC=C CCCCC(=O)OCCCCCCCCCC=C 0 TCMID_I_40811 itcm_i_26142 26143 2-hydroxy-cyclopentadecanone 543400 C1CCCCCCC(C(=O)CCCCCC1)O C1CCCCCCC(C(=O)CCCCCC1)O 0 TCMID_I_33884 itcm_i_26143 26144 4,4-Dimethyl-cyclohex-2-en-1-ol 543508 CC1(CCC(C=C1)O)C CC1(CCC(C=C1)O)C 0 TCMID_I_40812 itcm_i_26144 26145 4-butylcyclohexanone 543708 CCCCC1CCC(=O)CC1 CCCCC1CCC(=O)CC1 0 TCMID_I_38337 itcm_i_26145 26146 18-nodecenoic acid 543857 C=CCCCCCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCCCCCC(=O)O 0 TCMID_I_33868 itcm_i_26146 26147 (+)-4-methoxy-2-(3-me thyloxiranyl)-phenyl-2-methylbutanoate 545130 CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C 1 TCMID_I_14022 itcm_i_26147 26148 hexadecanoic acid,2-oxo-,methyl ester 545549 CCCCCCCCCCCCCCC(=O)C(=O)OC CCCCCCCCCCCCCCC(=O)C(=O)OC 0 TCMID_I_40813 itcm_i_26148 26149 Acalypha A 545594 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 TCMID_I_39036 itcm_i_26149 26150 (2s)-1,3-di-(o-palmitoyl)-2-o-octadecanoylglycerol 545621 CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_6479 itcm_i_26150 26151 Hexadecanoic acid, 3-[(trimethylsilyl)oxy]propyl ester 545687 CCCCCCCCCCCCCCCC(=O)OCCCO[Si](C)(C)C CCCCCCCCCCCCCCCC(=O)OCCCO[Si](C)(C)C 0 TCMID_I_40817 itcm_i_26151 26152 ephedrine acetate 547373 CC(C(C1=CC=CC=C1)OC(=O)C)NC CC(C(C1=CC=CC=C1)OC(=O)C)NC 1 TCMID_I_40818 itcm_i_26152 26153 Bicyclo[3.1.1]heptan-2-one 548958 C1CC(=O)C2CC1C2 C1CC(=O)C2CC1C2 0 TCMID_I_36566 itcm_i_26153 26154 butylidenecyclohexane 549155 CCCC=C1CCCCC1 CCCC=C1CCCCC1 0 SMIT14533 TCMID_I_2795 | TCMID_I_43306 itcm_i_26154 26155 4-isopropenylcyclohexanone 549291 CC(=C)C1CCC(=O)CC1 CC(=C)C1CCC(=O)CC1 0 TCMID_I_40241 itcm_i_26155 26156 2-methyl-4-pentenoic acid 549519 CC(CC=C)C(=O)O CC(CC=C)C(=O)O 0 TCMID_I_36530 itcm_i_26156 26157 3-ethyl-4-methyl-1-pentanol 549664 CCC(CCO)C(C)C CCC(CCO)C(C)C 0 TCMID_I_33322 | TCMID_I_29994 itcm_i_26157 26158 methoxyacetic acid cyclopentyl ester 550010 COCC(=O)OC1CCCC1 COCC(=O)OC1CCCC1 0 TCMID_I_34685 MOL009879 itcm_i_26158 26159 2-ethenyl-1,1-dimethyl-3-methylene-cyclohexane 550088 CC1(CCCC(=C)C1C=C)C CC1(CCCC(=C)C1C=C)C 0 TCMID_I_29104 itcm_i_26159 26160 2-Methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane 550119 CC(=CCCC1(C(CO1)CC=C(C)C)C)C CC(=CCCC1(C(CO1)CC=C(C)C)C)C 0 TCMID_I_39263 itcm_i_26160 26161 1-Methylene-2b-hydroxymethyl-3,3-dimethyl-4b-(3-methylbut-2-enyl)-cyclohexane 550196 CC(=CCC1CC(=C)C(C(C1)(C)C)CO)C CC(=CCC1CC(=C)C(C(C1)(C)C)CO)C 0 TCMID_I_40819 itcm_i_26161 26162 1, 3, 3-Trimethyl-2-hydroxymethyl-3, 3-dimethyl-4-(3-methylbut-2-enyl)-cyclohexene 550198 CC1=C(C(CC(C1)CC=C(C)C)(C)C)CO CC1=C(C(CC(C1)CC=C(C)C)(C)C)CO 0 TCMID_I_40820 itcm_i_26162 26163 24-methylene cycloartanol acetate 550623 CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 0 TCMID_I_34797 itcm_i_26163 26164 2-Ethyl-1-decene 550798 CCCCCCCCC(=C)CC CCCCCCCCC(=C)CC 0 TCMID_I_38039 itcm_i_26164 26165 5,10-diethoxy-2,3,7,8-tetrahydro-1H,6H-dipyrrolo[1,2-A.1',2'-D]pyrazine 551125 CCOC1=C2CCCN2C(=C3N1CCC3)OCC CCOC1=C2CCCN2C(=C3N1CCC3)OCC 0 TCMID_I_40824 itcm_i_26165 26166 3,5, 11, 15-tetramethyl- 1- hexadecen- 3- ol 551282 CC(C)CCCC(C)CCCCCC(C)CC(C)(C=C)O CC(C)CCCC(C)CCCCCC(C)CC(C)(C=C)O 0 TCMID_I_40825 | TCMID_I_40826 itcm_i_26166 26167 1-Cyclohexyl-3-ethoxy-2-butanone 552107 CCOC(C)C(=O)CC1CCCCC1 CCOC(C)C(=O)CC1CCCCC1 0 TCMID_I_40267 itcm_i_26167 26168 2,6,6- trimethyl- 1-cyclohexene—carboxaldehyde 552393 CC1=C(C(C(CC1)C=O)(C)C)CCO[Si](C)(C)C(C)(C)C CC1=C(C(C(CC1)C=O)(C)C)CCO[Si](C)(C)C(C)(C)C 0 TCMID_I_41552 itcm_i_26168 26169 1-methylene-2-vinylcyclopentane 556447 C=CC1CCCC1=C C=CC1CCCC1=C 0 TCMID_I_35238 itcm_i_26169 26170 Cyclohexane, 1, 5-diethenyl-3-methyl-2-methylene-,(1.α.,3.α., 5.α.) 556467 CC1CC(CC(C1=C)C=C)C=C CC1CC(CC(C1=C)C=C)C=C 0 TCMID_I_40827 itcm_i_26170 26171 2,2-Dicyclohexylmalononitrile 557872 C1CCC(CC1)C(C#N)(C#N)C2CCCCC2 C1CCC(CC1)C(C#N)(C#N)C2CCCCC2 0 TCMID_I_32301 itcm_i_26171 26172 Chloroacetic acid,pentadecyl ester 558041 CCCCCCCCCCCCCCCOC(=O)CCl CCCCCCCCCCCCCCCOC(=O)CCl 0 TCMID_I_40828 itcm_i_26172 26173 4,4,6-Trimethyl-cyclohex-2-en-1-ol 558612 CC1CC(C=CC1O)(C)C CC1CC(C=CC1O)(C)C 0 TCMID_I_40829 itcm_i_26173 26174 3,6,6-trimethyl-cyclohex-2-enol 558613 CC1=CC(C(CC1)(C)C)O CC1=CC(C(CC1)(C)C)O 0 TCMID_I_29481 itcm_i_26174 26175 gama-nolactone 559675 CCCCCC1CCOC1=O CCCCCC1CCOC1=O 0 TCMID_I_31716 itcm_i_26175 26176 methyl-2,4,6-trimethyl-decanoate 560457 CCCCC(C)CC(C)CC(C)C(=O)OC CCCCC(C)CC(C)CC(C)C(=O)OC 0 TCMID_I_14784 itcm_i_26176 26177 gitaketone 564412 CC1=C(OC=C1)C(=O)C=C(C)C CC1=C(OC=C1)C(=O)C=C(C)C 1 TCMID_I_15230 itcm_i_26177 26178 2,7,7-trimethylbicyclo[2.2.1]hept-2-ene 564720 CC1=CC2CCC1C2(C)C CC1=CC2CCC1C2(C)C 0 TCMID_I_40830 itcm_i_26178 26179 longifolene-i2 565079 CC1C2CC3C1(CCCC3(C2)C(=C)C)C CC1C2CC3C1(CCCC3(C2)C(=C)C)C 0 TCMID_I_30173 itcm_i_26179 26180 3,11-eudesmadien-2-one 565648 CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C 0 TCMID_I_40831 itcm_i_26180 26181 3-methylhistidin 565965 CN1C=NC=C1CC(C(=O)O)N CN1C=NC=C1CC(C(=O)O)N 1 TCMID_I_31636 itcm_i_26181 26182 2,2,6,6-tetramethyl-piperidone 566506 CC1(CC(=O)C(C(N1O)(C)C)CN2CCCCC2)C CC1(CC(=O)C(C(N1O)(C)C)CN2CCCCC2)C 0 TCMID_I_42717 itcm_i_26182 26183 1,2-cyclopentanedione 566657 C1CC(=O)C(=O)C1 C1CC(=O)C(=O)C1 0 TCMID_I_40832 itcm_i_26183 26184 triacontanedioicacid dimethyl ester 566759 COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 0 TCMID_I_21523 | TCMID_I_32094 itcm_i_26184 26185 2-hexyl-5-methyl-3(2H)-furanone 566912 CCCCCCC1C(=O)C=C(O1)C CCCCCCC1C(=O)C=C(O1)C 0 TCMID_I_34683 itcm_i_26185 26186 2-oxobicyclo(3. 2. 2)no- 3,6- dien- 1- yl benzoate 569791 C1CC2C=CC1C=C(C2=O)OC(=O)C3=CC=CC=C3 C1CC2C=CC1C=C(C2=O)OC(=O)C3=CC=CC=C3 1 TCMID_I_41568 itcm_i_26186 26187 longifolene-(v4) 570529 CC1(CC=CC2(C3C1CC2(CC3)C)C)C CC1(CC=CC2(C3C1CC2(CC3)C)C)C 0 TCMID_I_30174 itcm_i_26187 26188 6,7-dimethyl-1,2,3,5,8,8a-hexahydrophthalene 570683 CC1=C(CC2=CCCCC2C1)C CC1=C(CC2=CCCCC2C1)C 0 TCMID_I_40835 itcm_i_26188 26189 1,2,4- triethenyl- Cyclohexane 570705 C=C1CCC(=C)C(=C)C1 C=C1CCC(=C)C(=C)C1 0 TCMID_I_42566 itcm_i_26189 26190 5,5-dimethyl-2-propyl-1,3- cyclopentadiene 572123 CCCC1=CC(C=C1)(C)C CCCC1=CC(C=C1)(C)C 0 TCMID_I_40836 | TCMID_I_40837 itcm_i_26190 26191 1, 2, 5 , 5-tetramethyl-1 , 3- Cyclopentadiene 572142 CC1=C(C(C=C1)(C)C)C CC1=C(C(C=C1)(C)C)C 0 TCMID_I_40838 itcm_i_26191 26192 cyclo(Tyr-Leu) 572422 CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O 1 TCMID_I_40167 itcm_i_26192 26193 5-benzofuracetic acid,6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-α-methylene-,methyl ester 572601 CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C(=O)OC CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C(=O)OC 1 TCMID_I_40839 itcm_i_26193 26194 1, 7, 7-Trimethylbicyclo[2.2.1]hept-5-en-2-ol 572663 CC1(C2CC(C1(C=C2)C)O)C CC1(C2CC(C1(C=C2)C)O)C 0 TCMID_I_40840 itcm_i_26194 26195 trans-3(10)-caren-2-ol 572861 CC1(C2C1C(C(=C)CC2)O)C CC1(C2C1C(C(=C)CC2)O)C 0 TCMID_I_40250 itcm_i_26195 26196 3-hydroxy-2-(2-methylcyclohex-1-enyl)propioldehyde 572960 CC1=C(CCCC1)C(CO)C=O CC1=C(CCCC1)C(CO)C=O 0 TCMID_I_40252 itcm_i_26196 26197 Butanedioic acid , methyl-,bis(1-methylpropyl)ester 575332 CCC(C)OC(=O)CC(C)C(=O)OC(C)CC CCC(C)OC(=O)CC(C)C(=O)OC(C)CC 0 TCMID_I_40842 itcm_i_26197 26198 Cedr-9-ene 576610 CC1CCC2C13CC(C2(C)C)C(C=C3)C CC1CCC2C13CC(C2(C)C)C(C=C3)C 0 TCMID_I_33333 itcm_i_26198 26199 3,7,7-trimethyl-1,3,5-cycloheptatriene 576718 CC1=CC=CC(C=C1)(C)C CC1=CC=CC(C=C1)(C)C 0 TCMID_I_28985 itcm_i_26199 26200 copaene-8-ol 577203 CC1=CCC2C3C1C2(CC(C3C(C)C)O)C CC1=CCC2C3C1C2(CC(C3C(C)C)O)C 0 TCMID_I_37227 itcm_i_26200 26201 teresantalol 578221 CC1(C2CC3C1(C3C2)C)CO CC1(C2CC3C1(C3C2)C)CO 0 SMIT17866 TCMID_I_20957 itcm_i_26201 26202 1-methoxy-4-pentyl-benzene 578566 CCCCCC1=CC=C(C=C1)OC CCCCCC1=CC=C(C=C1)OC 1 TCMID_I_40844 itcm_i_26202 26203 4,5,6,6a-tetrahydro-2(1H)-pentalenone 578893 C1CC2CC(=O)C=C2C1 C1CC2CC(=O)C=C2C1 0 TCMID_I_40845 itcm_i_26203 26204 1-ethyl-1H-pyrrole-2-Carbaldehyde 579338 CCN1C=CC=C1C=O CCN1C=CC=C1C=O 1 TCMID_I_39182 itcm_i_26204 26205 3, 4-dihydroxybenzenepropionic acid methyl ester 579668 COC(=O)CCC1=CC(=C(C=C1)O)O COC(=O)CCC1=CC(=C(C=C1)O)O 1 TCMID_I_40846 itcm_i_26205 26206 (-)-Vincadifformine 579873 CCC12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC CCC12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC 1 TCMID_I_42998 itcm_i_26206 26207 2-cyclopropylthiophene 580132 C1CC1C2=CC=CS2 C1CC1C2=CC=CS2 1 TCMID_I_28047 itcm_i_26207 26208 dihydrovindolinine 580313 CC1C23CCCN4C2C5(C1(C(C3)C(=O)OC)NC6=CC=CC=C65)CC4 CC1C23CCCN4C2C5(C1(C(C3)C(=O)OC)NC6=CC=CC=C65)CC4 1 TCMID_I_42991 itcm_i_26208 26209 1-isopropyl-3,4-dimethyl-2-Pyrazoline 580360 CC1CN(N=C1C)C(C)C CC1CN(N=C1C)C(C)C 0 TCMID_I_40847 itcm_i_26209 26210 Trimethyl 1,2,3-Propanetricarboxylate 581486 COC(=O)CC(CC(=O)OC)C(=O)OC COC(=O)CC(CC(=O)OC)C(=O)OC 0 TCMID_I_40848 itcm_i_26210 26211 2-(phenylmethylene)heptanol 582291 CCCCCC(=CC1=CC=CC=C1)COC(=O)C CCCCCC(=CC1=CC=CC=C1)COC(=O)C 1 TCMID_I_36549 itcm_i_26211 26212 2-T-butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid 582907 CC1C(OC(O1)C(C)(C)C)C(=O)O CC1C(OC(O1)C(C)(C)C)C(=O)O 0 TCMID_I_40849 itcm_i_26212 26213 1-(2,4-dimethylphenyl)-1-propanone 583762 CCC(=O)C1=C(C=C(C=C1)C)C CCC(=O)C1=C(C=C(C=C1)C)C 1 TCMID_I_28095 itcm_i_26213 26214 2-(1-Cyclopentenyl)furan 584283 C1CC=C(C1)C2=CC=CO2 C1CC=C(C1)C2=CC=CO2 1 TCMID_I_33836 itcm_i_26214 26215 friedelane-3-one-29-ol 588284 CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C 0 TCMID_I_7948 itcm_i_26215 26216 23,24-dihydro-3-epi-isocucurbitacin B 588303 CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O 0 TCMID_I_41588 itcm_i_26216 26217 1,3,5-cycloheptatriene,2,4-diethyl-7,7-dimethyl 590161 CCC1=CC(=CC(C=C1)(C)C)CC CCC1=CC(=CC(C=C1)(C)C)CC 0 TCMID_I_40851 itcm_i_26217 26218 1-(2,3,4-trimethylphenyl)-ethanone 590291 CC1=C(C(=C(C=C1)C(=O)C)C)C CC1=C(C(=C(C=C1)C(=O)C)C)C 1 TCMID_I_40852 itcm_i_26218 26219 locin 590475 CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O 0 TCMID_I_12942 itcm_i_26219 26220 Myrtene acid bromide 590934 CC1(C2CC=C(C1C2)C(=O)Br)C CC1(C2CC=C(C1C2)C(=O)Br)C 0 TCMID_I_38552 itcm_i_26220 26221 4-acetoxy-3-methoxystyrene 591597 CC(=O)OC1=C(C=C(C=C1)C=C)OC CC(=O)OC1=C(C=C(C=C1)C=C)OC 1 TCMID_I_37225 itcm_i_26221 26222 isosativan 60102-29-6 591624 COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O 2 SMIT00405 TCMID_I_11693 itcm_i_26222 26223 methyl-β-orcinol carboxylate 591773 CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O 1 TCMID_I_14629 | TCMID_I_25487 | TCMID_I_33342 itcm_i_26223 26224 o-methoxy-alpha,alpha-dimethylbenzyl alcohol 591999 CC(C)(C1=CC=CC=C1OC)O CC(C)(C1=CC=CC=C1OC)O 1 TCMID_I_40853 itcm_i_26224 26225 3-chloro-2,5-dihydroxybenzyl alcohol 593615 C1=C(C=C(C(=C1CO)O)Cl)O C1=C(C=C(C(=C1CO)O)Cl)O 1 TCMID_I_23267 itcm_i_26225 26226 1-ethyl-3-vinyl-adamantane 595127 CCC12CC3CC(C1)CC(C3)(C2)C=C CCC12CC3CC(C1)CC(C3)(C2)C=C 0 TCMID_I_40854 itcm_i_26226 26227 5,7-diethyl-5,6-decadien-3-yne 595131 CCCC(=C=C(CC)C#CCC)CC CCCC(=C=C(CC)C#CCC)CC 0 TCMID_I_28138 itcm_i_26227 26228 beta-pasinsene 595133 CC1(CC23C1CCC2(CCCC3=C)C)C CC1(CC23C1CCC2(CCCC3=C)C)C 0 TCMID_I_30388 itcm_i_26228 26229 Epizoren 595385 CC1CCC(=C2C1CCC(=C2)C)C(C)C CC1CCC(=C2C1CCC(=C2)C)C(C)C 0 TCMID_I_33344 itcm_i_26229 26230 chavibetol 596375 COC1=C(C=C(C=C1)CC=C)O COC1=C(C=C(C=C1)CC=C)O 1 TCMID_I_3486 | TCMID_I_37531 itcm_i_26230 26231 Neoisolongifolene 596452 CC1(CCC(C23C1=CC(C2(C)C)CC3)O)C CC1(CCC(C23C1=CC(C2(C)C)CC3)O)C 0 TCMID_I_33346 itcm_i_26231 26232 hydroquinone mono-trimethylsilyl ether 597585 C[Si](C)(C)OC1=CC=C(C=C1)O C[Si](C)(C)OC1=CC=C(C=C1)O 1 TCMID_I_39219 itcm_i_26232 26233 desaspidinol 597630 CCCC(=O)C1=C(C=C(C=C1O)OC)O CCCC(=O)C1=C(C=C(C=C1O)OC)O 1 TCMID_I_5243 | TCMID_I_30871 itcm_i_26233 26234 isolongifolen-5-one 600416 CC1(CCC=C2C13CC(C2(C)C)CC3=O)C CC1(CCC=C2C13CC(C2(C)C)CC3=O)C 0 TCMID_I_38659 itcm_i_26234 26235 papaverrubine e 601058 COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6 COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6 2 TCMID_I_16616 itcm_i_26235 26236 1-myrtenol 601382 CC1(C2CC=C(C1C2)C(C3=C4C=CC=CC4=CC5=CC=CC=C53)O)C CC1(C2CC=C(C1C2)C(C3=C4C=CC=CC4=CC5=CC=CC=C53)O)C 3 TCMID_I_33352 itcm_i_26236 26237 p-hydroxyphenylpropionic methyl ester 601812 COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C COC(=O)CCC1=CC=C(C=C1)O[Si](C)(C)C 1 TCMID_I_37540 itcm_i_26237 26238 6-methoxycoumaran-7-ol-3-one 601977 COC1=C(C2=C(C=C1)C(=O)CO2)O COC1=C(C2=C(C=C1)C(=O)CO2)O 1 TCMID_I_40855 itcm_i_26238 26239 4-methyl-2,5-dimethoxybenzaldehyde 602019 CC1=CC(=C(C=C1OC)C=O)OC CC1=CC(=C(C=C1OC)C=O)OC 1 TCMID_I_40856 itcm_i_26239 26240 2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydrophthalene 605019 CC1=C2CC(CCC2(CCC1)C)C(=C)C CC1=C2CC(CCC2(CCC1)C)C(=C)C 0 TCMID_I_28978 itcm_i_26240 26241 1-ribityl-2,3-diketo-1,2,3,4-tetrahydro-6,7-dimethyl-quinoxaline 605462 CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O 2 TCMID_I_18818 itcm_i_26241 26242 serratene 605865 CC1(CCCC2(C1CCC3(C2CCC4C(=CCC5C4(CCCC5(C)C)C)C3)C)C)C CC1(CCCC2(C1CCC3(C2CCC4C(=CCC5C4(CCCC5(C)C)C)C3)C)C)C 0 TCMID_I_19752 itcm_i_26242 26243 acetyllycofawcine 606029 CC1CC23C4CCCN2CCCC3(C(C1O)CC4O)O CC1CC23C4CCCN2CCCC3(C(C1O)CC4O)O 0 TCMID_I_33364 itcm_i_26243 26244 2-pentanone,4-cyclohexylidene-3,3-diethyl- 606202 CCC(CC)(C(=C1CCCCC1)C)C(=O)C CCC(CC)(C(=C1CCCCC1)C)C(=O)C 0 TCMID_I_40857 itcm_i_26244 26245 3-methyl-canthin-2,6-dione 606442 CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2 CN1C2=C3C(=CC1=O)C4=CC=CC=C4N3C(=O)C=C2 4 TCMID_I_14204 itcm_i_26245 26246 glutaricacid 607276 C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)Cl C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)Cl 1 TCMID_I_8783 itcm_i_26246 26247 3-methoxy-4, 5-methylenedioxy benzoic acid 607309 COC1=CC(=CC2=C1OCO2)C(=O)O COC1=CC(=CC2=C1OCO2)C(=O)O 1 TCMID_I_40858 itcm_i_26247 26248 uclexine 608079 C1CNCC(C2=CC(=CN=C2)C(=O)C3=C1C4=CC=CC=C4N3)O C1CNCC(C2=CC(=CN=C2)C(=O)C3=C1C4=CC=CC=C4N3)O 3 TCMID_I_15306 itcm_i_26248 26249 mansonone g 608583 CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O 1 TCMID_I_13510 itcm_i_26249 26250 beta-vatirenene 608753 CC1CC=CC2=CCC(=C(C)C)CC12C CC1CC=CC2=CCC(=C(C)C)CC12C 0 TCMID_I_30178 | TCMID_I_39989 itcm_i_26250 26251 pterosin t 608840 CC1C(C2=C(C1=O)C(=C(C(=C2)CO)CCO)C)O CC1C(C2=C(C1=O)C(=C(C(=C2)CO)CCO)C)O 1 TCMID_I_18141 itcm_i_26251 26252 hopeyhopin 609122 CC1(C(O1)C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C CC1(C(O1)C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C 2 TCMID_I_9642 itcm_i_26252 26253 3-methoxyjuglone 609303 COC1=CC(=O)C2=C(C1=O)C(=CC=C2)O COC1=CC(=O)C2=C(C1=O)C(=CC=C2)O 1 TCMID_I_13972 itcm_i_26253 26254 obtusenol 609638 CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C 0 TCMID_I_15889 itcm_i_26254 26255 11,12-dihydroxyseychellane 610068 CC1CCC2(C3(C1CC(C2(CO)O)CC3)C)C CC1CCC2(C3(C1CC(C2(CO)O)CC3)C)C 0 TCMID_I_40859 itcm_i_26255 26256 5,6,7-Trimethoxy-1-indanone 610210 COC1=C(C(=C2C(=C1)CCC2=O)OC)OC COC1=C(C(=C2C(=C1)CCC2=O)OC)OC 1 TCMID_I_40860 itcm_i_26256 26257 2,4,7-trimethyl carbazole 610655 CC1=CC2=C(C=C1)C3=C(C=C(C=C3N2)C)C CC1=CC2=C(C=C1)C3=C(C=C(C=C3N2)C)C 3 TCMID_I_27186 itcm_i_26257 26258 carboline-1-carboxylicacid, amide 611121 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)N C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)N 3 TCMID_I_3157 itcm_i_26258 26259 4-hydroxyxanthone 611428 C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)O C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)O 3 TCMID_I_10830 itcm_i_26259 26260 2,5-bis(1-methyl-1-silacyclobutyl)-p-xylene 612795 CC1=CC(=C(C=C1[Si]2(CCC2)C)C)[Si]3(CCC3)C CC1=CC(=C(C=C1[Si]2(CCC2)C)C)[Si]3(CCC3)C 1 TCMID_I_40861 itcm_i_26260 26261 3,4-dimethylthioquinoline 613533 CSC1=C(C2=CC=CC=C2N=C1)SC CSC1=C(C2=CC=CC=C2N=C1)SC 2 TCMID_I_41751 itcm_i_26261 26262 syringicaldehyde 614155 COC1=CC(=CC(=C1O[Si](C)(C)C)OC)C=O COC1=CC(=CC(=C1O[Si](C)(C)C)OC)C=O 1 TCMID_I_20552 itcm_i_26262 26263 1β-acetoxyeudesman-4(15),7(11)-dien-8α,12-olide 615378 CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C 0 TCMID_I_194 itcm_i_26263 26264 mansonone h 615515 CC1COC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C CC1COC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C 1 TCMID_I_13511 itcm_i_26264 26265 stephabyssine 615804 CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=O)CC3)O CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=O)CC3)O 1 TCMID_I_20295 itcm_i_26265 26266 deangeloylgomisin f 616917 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)O)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)O)OC)OC)OC)OC)OCO3 2 TCMID_I_27217 | TCMID_I_27218 itcm_i_26266 26267 stephamiersine 618347 CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC 1 TCMID_I_20302 itcm_i_26267 26268 braylin 618370 CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C 2 TCMID_I_2599 itcm_i_26268 26269 stephasunoline 618654 CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(C3)O)OC)O CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(C3)O)OC)O 1 TCMID_I_20307 itcm_i_26269 26270 deoxyoleanolic acid 619168 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C 0 SMIT00823 TCMID_I_23661 itcm_i_26270 26271 2-hydroxymethyl-3-hydroxyanthraquinone 620298 COC1=CC(=CC2=C1C(=O)C3=CC=CC=C3C2=O)O COC1=CC(=CC2=C1C(=O)C3=CC=CC=C3C2=O)O 2 TCMID_I_27508 itcm_i_26271 26272 dehydrogeijerin 620900 CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C 2 TCMID_I_4918 itcm_i_26272 26273 3-oxosapriparaquinone 620948 CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC(=O)C(C)C CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC(=O)C(C)C 1 TCMID_I_16405 itcm_i_26273 26274 dehydrooxoperezinone 621021 CC1=CC(=C2C3=C1C(=O)C(=O)C(=C3OC2(C)C)C)O CC1=CC(=C2C3=C1C(=O)C(=O)C(=C3OC2(C)C)C)O 1 TCMID_I_4956 itcm_i_26274 26275 murrayatin 621354 CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O 2 TCMID_I_15113 itcm_i_26275 26276 breviquinone 621377 CC1=COC2=C1C(=O)C(=C(C2=O)OC)CC=C(C)C CC1=COC2=C1C(=O)C(=C(C2=O)OC)CC=C(C)C 1 TCMID_I_2605 itcm_i_26276 26277 12-epilycodoline 621853 CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O 0 TCMID_I_6955 | TCMID_I_18048 itcm_i_26277 26278 2α,3β,19α,23-tetrahydroxy-12-en-28-olenolic acid 622032 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C 0 TCMID_I_36424 | TCMID_I_36484 itcm_i_26278 26279 dutadrupine 622343 CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C 3 TCMID_I_6641 itcm_i_26279 26280 cupressene 623311 CC(C)C1=CC2C=CC3C(CCCC3(C2CC1)C)(C)C CC(C)C1=CC2C=CC3C(CCCC3(C2CC1)C)(C)C 0 TCMID_I_33382 itcm_i_26280 26281 6-methoxyhemigossypol 623685 CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O 2 TCMID_I_13939 itcm_i_26281 26282 uclederine 624378 COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34 COC(=O)C1=CN=CC(=C1)C2CNCCC3=C2NC4=CC=CC=C34 3 TCMID_I_15292 itcm_i_26282 26283 3-oxototarol 625254 CC(C)C1=C(C=CC2=C1CCC3C2(CCC(=O)C3(C)C)C)O CC(C)C1=C(C=CC2=C1CCC3C2(CCC(=O)C3(C)C)C)O 1 TCMID_I_35712 itcm_i_26283 26284 cephalofortuneine 625285 COC1CC23C(=CC1O)C(CN2CCCC4=CC(=C(C=C34)OC)OC)O COC1CC23C(=CC1O)C(CN2CCCC4=CC(=C(C=C34)OC)OC)O 1 TCMID_I_3401 itcm_i_26284 26285 pimara-7,15-dien-3-one 625348 CC1(C2CC=C3CC(CCC3C2(CCC1=O)C)(C)C=C)C CC1(C2CC=C3CC(CCC3C2(CCC1=O)C)(C)C=C)C 0 TCMID_I_38289 itcm_i_26285 26286 isooxypeucedanin 625383 CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 3 TCMID_I_11575 | TCMID_I_30076 itcm_i_26286 26287 vasicoline 626005 CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3 CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3 2 TCMID_I_22335 itcm_i_26287 26288 Emodin-6- Ether 626899 CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)OC CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)OC 2 TCMID_I_38610 itcm_i_26288 26289 hayatine 626931 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC 4 TCMID_I_9250 itcm_i_26289 26290 12-methoxyabieta-8,11,13-triene 627188 CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)OC CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)OC 1 TCMID_I_38290 itcm_i_26290 26291 627287 627287 COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5 COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5 1 TCMID_I_41848 itcm_i_26291 26292 homostephanoline 627343 CN1CCC23C1(CCC4=C2C(=C(C=C4)O)OC)C(=C(C(=O)C3)OC)OC CN1CCC23C1(CCC4=C2C(=C(C=C4)O)OC)C(=C(C(=O)C3)OC)OC 1 SMIT15783 TCMID_I_9621 itcm_i_26292 26293 vasicolinone 627712 CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3=O CN(C)C1=CC=CC=C1C2CCN3C2=NC4=CC=CC=C4C3=O 3 TCMID_I_22336 itcm_i_26293 26294 ucledine 627757 COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34 COC(=O)C1=CN=CC(=C1)C2=NCCC3=C2NC4=CC=CC=C34 3 TCMID_I_15293 itcm_i_26294 26295 hayatinine 628520 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC 4 TCMID_I_9251 itcm_i_26295 26296 7,3',4'-trimethoxyisoflavone 628528 COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC 3 TCMID_I_21902 itcm_i_26296 26297 5,10b- epoxy- phenthridine 628992 COC1CC2C3(C4C1O4)C(=O)CN2CC5=C(C6=C(C=C35)OCO6)OC COC1CC2C3(C4C1O4)C(=O)CN2CC5=C(C6=C(C=C35)OCO6)OC 1 TCMID_I_42862 itcm_i_26297 26298 16-o-acetylcoleon c 630146 CC(COC(=O)C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3=C(C2=O)O)(C)C)C)O CC(COC(=O)C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3=C(C2=O)O)(C)C)C)O 1 TCMID_I_358 itcm_i_26298 26299 2-benzylxanthopurpurin 630215 C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O 3 TCMID_I_2299 itcm_i_26299 26300 valachine 630738 COC1=C(C2=C(C=C1)C3C4CC2N5C3(CC(=O)C4)C6=CC7=C(C=C6CC5)OCO7)OC COC1=C(C2=C(C=C1)C3C4CC2N5C3(CC(=O)C4)C6=CC7=C(C=C6CC5)OCO7)OC 2 TCMID_I_36269 itcm_i_26300 26301 karachine 630739 CC12CC3C4=C(C1C5(N3CCC6=CC7=C(C=C65)OCO7)CC(=O)C2)C=CC(=C4OC)OC CC12CC3C4=C(C1C5(N3CCC6=CC7=C(C=C65)OCO7)CC(=O)C2)C=CC(=C4OC)OC 2 TCMID_I_36268 itcm_i_26301 26302 hexadecanoicacid,methylester 631084 CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_42172 itcm_i_26302 26303 3,3',4',7-tetramethoxyflavone 631171 COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)OC COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)OC 3 TCMID_I_39122 itcm_i_26303 26304 protostephanine 632119 CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC 2 TCMID_I_17979 itcm_i_26304 26305 maritinone 633024 CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O 2 TCMID_I_33393 | TCMID_I_33394 itcm_i_26305 26306 scandinone 634141 CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C 3 TCMID_I_19437 itcm_i_26306 26307 3-oxo-24-methylenecycloartane 634880 CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C 0 TCMID_I_16369 itcm_i_26307 26308 squamulosone 636442 C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C 0 TCMID_I_20233 itcm_i_26308 26309 3-epikatonicacid 636467 C[C@]12CC[C@@](C[C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O C[C@]12CC[C@@](C[C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 0 TCMID_I_6939 itcm_i_26309 26310 indicanine e 636496 CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=C(C=C(C=C4)OC)O)C 3 TCMID_I_11014 itcm_i_26310 26311 1β,2β-epoxy-3β,4α,8β,10α-tetrahydroxyguaia-11(13)-en-12,6α-olide 636498 C[C@]1(C[C@H]([C@@H]2[C@@H]([C@H]3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)O)O C[C@]1(C[C@H]([C@@H]2[C@@H]([C@H]3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)O)OC(=O)C2=C)O)O 0 TCMID_I_7205 itcm_i_26311 26312 kuhistanicaol i 636500 CC1=C[C@H]([C@@]2([C@@H]([C@@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)[C@@](CC2=O)(C(C)C)O)C)O CC1=C[C@H]([C@@]2([C@@H]([C@@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)[C@@](CC2=O)(C(C)C)O)C)O 1 TCMID_I_12315 itcm_i_26312 26313 calycosin a 636502 COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O 3 TCMID_I_3005 itcm_i_26313 26314 7-benzoyloxy-6-oxo-2,4 e-heptadiene-1,4-olide 636506 C1=CC=C(C=C1)C(=O)OCC(=O)/C=C/2\C=CC(=O)O2 C1=CC=C(C=C1)C(=O)OCC(=O)/C=C/2\C=CC(=O)O2 1 TCMID_I_2261 itcm_i_26314 26315 burttinol a 636508 CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O 2 TCMID_I_2770 itcm_i_26315 26316 erectquione a 636511 CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C 0 TCMID_I_7222 itcm_i_26316 26317 (1r*,3s*,4r*,6s*)-9-(acetoxy)-4-acetoxy-1-[(2z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene 636531 CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3([C@H](C=C4)O)C)C)C CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3([C@H](C=C4)O)C)C)C 0 TCMID_I_119 | TCMID_I_230 itcm_i_26317 26318 ardisiaquinone g 636534 CC1=C(C(=O)C(=C(C1=O)OC(=O)C)CCCCCCCCCCCCCC2=C(C(=O)C(=C(C2=O)OC(=O)C)C)O)O CC1=C(C(=O)C(=C(C1=O)OC(=O)C)CCCCCCCCCCCCCC2=C(C(=O)C(=C(C2=O)OC(=O)C)C)O)O 0 TCMID_I_1635 itcm_i_26318 26319 erythro-cabisine h 636543 COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O[C@@H](CO)[C@H](C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O[C@@H](CO)[C@H](C3=CC(=C(C=C3)O)OC)O 3 TCMID_I_3054 itcm_i_26319 26320 erypoegin e 636548 CC(=CCC1=C(C=CC2=C1OCC3=C2OC4=C3C=CC(=C4)O)O)C CC(=CCC1=C(C=CC2=C1OCC3=C2OC4=C3C=CC(=C4)O)O)C 3 TCMID_I_7310 itcm_i_26320 26321 formosatin a 636550 CC(=CCC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C3=C(O2)OC4=C5C=CC(OC5=C(C=C34)O)(C)C)C CC(=CCC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C3=C(O2)OC4=C5C=CC(OC5=C(C=C34)O)(C)C)C 4 TCMID_I_7888 itcm_i_26321 26322 euchrenone 636551 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OC(CC4)(C)C)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OC(CC4)(C)C)C 2 TCMID_I_7483 | TCMID_I_7485 itcm_i_26322 26323 neopellitorine a 636555 CC#CC#CC/C=C/C=C/C(=O)NCC(C)C CC#CC#CC/C=C/C=C/C(=O)NCC(C)C 0 TCMID_I_15436 itcm_i_26323 26324 3-oxo-11,13(18)-oleadien-28-oicacid 636573 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C 0 TCMID_I_16389 itcm_i_26324 26325 mansonrin b 636576 CC1=CC2=C(C(=CC(=C2C(C)C)O)C)OC1=O CC1=CC2=C(C(=CC(=C2C(C)C)O)C)OC1=O 2 TCMID_I_13513 itcm_i_26325 26326 kanshone f 636591 C[C@@H]1CC[C@H](C2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C)OC(=O)CC(C)C C[C@@H]1CC[C@H](C2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C)OC(=O)CC(C)C 0 TCMID_I_26554 itcm_i_26326 26327 ebracteatoside d 636597 C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O 0 TCMID_I_6665 itcm_i_26327 26328 7-cl-diboa-glc 636598 C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O 1 TCMID_I_3815 itcm_i_26328 26329 benzyl 2-o-β-d-glucopyranosyl-2,6-dihydroxy-benzoate 636610 C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_2288 itcm_i_26329 26330 polanrazine b 636615 CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)SC CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)SC 2 TCMID_I_17590 itcm_i_26330 26331 5α-o-(3'-dimethylamino-3'-phenylpropionyl)taxinine m 636626 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C[C@H](C6=CC=CC=C6)N(C)C CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C[C@H](C6=CC=CC=C6)N(C)C 2 TCMID_I_6314 itcm_i_26331 26332 caloflavan a 636627 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]([C@@H]3[C@H]([C@@H](O[C@@H]3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]([C@@H]3[C@H]([C@@H](O[C@@H]3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)O 6 TCMID_I_2986 itcm_i_26332 26333 emodin-8-o-beta-d-glucoside 636641 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O 2 TCMID_I_24888 itcm_i_26333 26334 (?)-6-chloroepicatechin 636642 C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)Cl)O)C3=CC(=C(C=C3)O)O)O C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)Cl)O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_3550 itcm_i_26334 26335 huperzine r 636646 C[C@@H]1CC2=C3CCCN(CCC[C@@H]3OC2=O)C(=O)C1 C[C@@H]1CC2=C3CCCN(CCC[C@@H]3OC2=O)C(=O)C1 0 TCMID_I_9687 itcm_i_26335 26336 retronecinen-oxide 2s-hydroxy-2s-(1r-hy-droxyethyl)-4-methylpentanoyl ester 636656 CC(=O)O[C@@H]1[C@@H](CC[C@@]2([C@@H]1[C@](CCC2=O)(C)O)C)C(C)(C)O CC(=O)O[C@@H]1[C@@H](CC[C@@]2([C@@H]1[C@](CCC2=O)(C)O)C)C(C)(C)O 0 TCMID_I_18650 | TCMID_I_18651 itcm_i_26336 26337 5-(2-hydroxyphenoxymethyl)furfural 636663 C1=CC=C(C(=C1)O)OCC2=CC=C(O2)C=O C1=CC=C(C(=C1)O)OCC2=CC=C(O2)C=O 2 TCMID_I_10602 itcm_i_26337 26338 isovouacapenol a 636673 C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C 2 TCMID_I_11774 itcm_i_26338 26339 lycernuicacid a 636674 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_13163 | TCMID_I_33397 itcm_i_26339 26340 coleon u 11-acetate 636683 CC(C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O 1 TCMID_I_3920 itcm_i_26340 26341 alopecuquinone 636698 C1C[C@@H]([C@@H]([C@@H](C2=C([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)C=CC2=O)O)O)O C1C[C@@H]([C@@H]([C@@H](C2=C([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)C=CC2=O)O)O)O 0 TCMID_I_982 itcm_i_26341 26342 rubanthrone b 636703 COC(=O)CC1C2=C(C(=C(C=C2C(=O)C3=CC(=C(C(=C13)O)O)O)O)O)O COC(=O)CC1C2=C(C(=C(C=C2C(=O)C3=CC(=C(C(=C13)O)O)O)O)O)O 2 TCMID_I_18958 itcm_i_26342 26343 stilbostemin f 636713 CC1=C(C=C(C=C1O)OC)CCC2=C(C(=CC=C2)O)OC CC1=C(C=C(C=C1O)OC)CCC2=C(C(=CC=C2)O)OC 2 TCMID_I_26198 itcm_i_26343 26344 (?)-(2s,4s)-p-mentha-1(7),8-dien-2-hydro-peroxide 636730 CC(=C)[C@H]1CCC(=C)[C@H](C1)OO CC(=C)[C@H]1CCC(=C)[C@H](C1)OO 0 TCMID_I_13715 itcm_i_26344 26345 tournefolal 636753 C1=CC(=C(C=C1C2=CC3=C(C=CC(=C3O2)O)C=O)O)O C1=CC(=C(C=C1C2=CC3=C(C=CC(=C3O2)O)C=O)O)O 3 TCMID_I_21461 itcm_i_26345 26346 cauliflorin a 636768 COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 4 TCMID_I_3334 itcm_i_26346 26347 3β-acetoxy-11-ursen-13α,30-olide 636800 C[C@@H]1[C@H]2CC[C@]3([C@@H]1[C@@]4(C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3)C)C)(C)C)OC(=O)C)C)OC2=O)C C[C@@H]1[C@H]2CC[C@]3([C@@H]1[C@@]4(C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3)C)C)(C)C)OC(=O)C)C)OC2=O)C 0 TCMID_I_301 itcm_i_26347 26348 dechloroacutumidine 636816 COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC 0 TCMID_I_4845 itcm_i_26348 26349 helibisabonol a 636832 CC1=CC(=C(C=C1O)[C@H](C)CC[C@@H](C(C)(C)O)O)O CC1=CC(=C(C=C1O)[C@H](C)CC[C@@H](C(C)(C)O)O)O 1 TCMID_I_9297 itcm_i_26349 26350 3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane 636849 C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O 2 TCMID_I_5814 itcm_i_26350 26351 flustramine a 636869 CC(=CCN1[C@@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C CC(=CCN1[C@@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C 1 TCMID_I_7842 itcm_i_26351 26352 rel-5-hydroxy-7,4'-dimethoxy-2''s-(2,4,5-tri-methoxy-e-styryl)-tetrahydrofuro[4''r,5''r :2,3]flavanonol 636874 COC1=CC=C(C=C1)[C@]23C[C@H](O[C@]2(C(=O)C4=C(C=C(C=C4O3)OC)O)O)/C=C/C5=CC(=C(C=C5OC)OC)OC COC1=CC=C(C=C1)[C@]23C[C@H](O[C@]2(C(=O)C4=C(C=C(C=C4O3)OC)O)O)/C=C/C5=CC(=C(C=C5OC)OC)OC 3 TCMID_I_10041 itcm_i_26352 26353 3β-trans-sipoyloxylup-20(29)-en-28-ol 636875 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)C)CO 1 TCMID_I_19904 itcm_i_26353 26354 coeloginthridin 636881 COC1=C2CCC3=C(C2=CC(=C1OC)O)C(=CC(=C3)O)O COC1=C2CCC3=C(C2=CC(=C1OC)O)C(=CC(=C3)O)O 2 TCMID_I_3890 itcm_i_26354 26355 gnetupendin a 636882 COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O)O COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O)O 3 TCMID_I_8896 itcm_i_26355 26356 8α-hydroxyfern-25,7β-olide 636899 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4[C@@]3([C@@H]5C[C@@H]6[C@@]4(CCCC6(C)C)C(=O)O5)O)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4[C@@]3([C@@H]5C[C@@H]6[C@@]4(CCCC6(C)C)C(=O)O5)O)C)C)C 0 TCMID_I_10119 itcm_i_26356 26357 (6r,9r,10s)-10-bromo-9-hydroxy-chamigra-2,7(14)-diene 636905 CC1=CC[C@@]2(CC1)C(=C)C[C@H]([C@H](C2(C)C)Br)O CC1=CC[C@@]2(CC1)C(=C)C[C@H]([C@H](C2(C)C)Br)O 0 TCMID_I_2624 itcm_i_26357 26358 1β,10α,4α,5β-diepoxy-6β-hydroxyglechoman-8α,12-olide 636912 CC1=C2[C@H](C[C@]3([C@@H](O3)CC[C@@]4([C@@H]([C@@H]2O)O4)C)C)OC1=O CC1=C2[C@H](C[C@]3([C@@H](O3)CC[C@@]4([C@@H]([C@@H]2O)O4)C)C)OC1=O 0 TCMID_I_5494 | TCMID_I_5495 itcm_i_26358 26359 pintifinoside b 636920 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O 3 TCMID_I_17381 itcm_i_26359 26360 retrohoustine 636922 CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O 0 TCMID_I_18646 itcm_i_26360 26361 anticancerstilbenoid pmv70p691-040 636928 CC(=CCC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)C 2 TCMID_I_1444 itcm_i_26361 26362 leonotinin 636934 C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]4([C@@]3(CCC5=COC=C5)O)CO4)OC2=O)C C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]4([C@@]3(CCC5=COC=C5)O)CO4)OC2=O)C 1 TCMID_I_12635 itcm_i_26362 26363 (?)-3,4-di-epi-3,7-trifara-9,14-diene 636948 C[C@H]1CC[C@@H]2C(=C)[C@]1(CC[C@@]2(C)C=C)C C[C@H]1CC[C@@H]2C(=C)[C@]1(CC[C@@]2(C)C=C)C 0 TCMID_I_5486 | TCMID_I_30911 itcm_i_26363 26364 trans-(s)-12-hydroxygeranylgeranial 636955 CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C=O)/C)/C)/C)O)C CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C=O)/C)/C)/C)O)C 0 TCMID_I_10142 itcm_i_26364 26365 dihydrogrindelicacid 636956 C[C@H]1CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)C)C C[C@H]1CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)C)C 0 TCMID_I_5622 itcm_i_26365 26366 dihydrolophirone c 636961 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)C(=O)C5=C(C=C(C=C5)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)C(=O)C5=C(C=C(C=C5)O)O)O 4 TCMID_I_5661 itcm_i_26366 26367 haplotubinone 636965 CC(=CC[C@H]([C@H]1[C@]2(O1)C(=O)C3=CC=CC=C3NC2=O)C(C)(C)O)C CC(=CC[C@H]([C@H]1[C@]2(O1)C(=O)C3=CC=CC=C3NC2=O)C(C)(C)O)C 1 TCMID_I_9228 itcm_i_26367 26368 methyl 11,12-dimethoxychanofruticosite 636966 COC1=C(C2=C(C=C1)[C@]34[C@@H]5CN6[C@H]3[C@](CCC6)(CC[C@@]4(N2C(=O)OC)C(=O)OC)CC5=O)OC COC1=C(C2=C(C=C1)[C@]34[C@@H]5CN6[C@H]3[C@](CCC6)(CC[C@@]4(N2C(=O)OC)C(=O)OC)CC5=O)OC 1 TCMID_I_14312 itcm_i_26368 26369 4-hydroxy-2,6-dimethyl-6-(3,7-dimethyl-2,6-octadienyl)-8-(3-methyl-2-butenyl)-2h-1-ben-zopyran-5,7(3h,6h)-dione 636985 C[C@H]1CC(=O)C2=C(O1)[C@@](C(=O)C(=C2O)CC=C(C)C)(C)C/C=C(\C)/CCC=C(C)C C[C@H]1CC(=O)C2=C(O1)[C@@](C(=O)C(=C2O)CC=C(C)C)(C)C/C=C(\C)/CCC=C(C)C 0 TCMID_I_10048 | TCMID_I_10050 itcm_i_26369 26370 beesioside a 636999 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)CO)C)O C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)CO)C)O 0 TCMID_I_2192 itcm_i_26370 26371 crocusatin h 637013 CC1=C(C(C[C@H](C1)O)(C)C)[C@H](CC(=O)O)O CC1=C(C(C[C@H](C1)O)(C)C)[C@H](CC(=O)O)O 0 TCMID_I_4259 itcm_i_26371 26372 annomosin a 637019 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)OC[C@@]5(C[C@@]67CC[C@@H]8[C@](CCC[C@]8([C@@H]6CC[C@@H]5C7)C)(C)C=O)O)C)C=O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)OC[C@@]5(C[C@@]67CC[C@@H]8[C@](CCC[C@]8([C@@H]6CC[C@@H]5C7)C)(C)C=O)O)C)C=O 0 TCMID_I_1309 itcm_i_26372 26373 deformylflustrabromine 637026 CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC 2 TCMID_I_4867 itcm_i_26373 26374 7-o-β-d-apiofuranosyl-(1→6)-β-d-glucopyra-nosylmatteucinol 637072 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O 2 TCMID_I_1512 | TCMID_I_30619 itcm_i_26374 26375 annocherine a 637078 COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)O)O COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)O)O 3 TCMID_I_1298 itcm_i_26375 26376 6-γ,γ-dimethylallyltaxifolin 7-o-β-d-glucoside 637088 CC(=CCC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 TCMID_I_6310 itcm_i_26376 26377 rumexoside 637097 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O 2 TCMID_I_19051 itcm_i_26377 26378 7-epi-nemorosone 637105 CC(=CC[C@H]1C[C@@]2(C(=C(C(=O)[C@@](C2=O)(C1(C)C)C(=O)C3=CC=CC=C3)CC=C(C)C)O)CC=C(C)C)C CC(=CC[C@H]1C[C@@]2(C(=C(C(=O)[C@@](C2=O)(C1(C)C)C(=O)C3=CC=CC=C3)CC=C(C)C)O)CC=C(C)C)C 1 TCMID_I_35726 itcm_i_26378 26379 2',3,5-trihydroxy-6,7-(2'',2''-dimeth ylchromene)-8-(3''',3'''-dimethylallyl)-flavanone 637111 CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C 2 TCMID_I_21703 itcm_i_26379 26380 n-4'-chlorobutylbutyramide 637113 CCCC(=O)NCCCCCl CCCC(=O)NCCCCCl 0 TCMID_I_3543 | TCMID_I_30768 itcm_i_26380 26381 2-carbomethoxy-6-methoxyxanthone 637117 COC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)OC COC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)OC 3 TCMID_I_3163 itcm_i_26381 26382 (1s*,6s*,11s*)-6-hydroxydolabella-3e,7 e,12-trien-14-one 637129 C/C/1=C\[C@H](C/C(=C/C[C@]2([C@H](CC1)C(=CC2=O)C(C)C)C)/C)O C/C/1=C\[C@H](C/C(=C/C[C@]2([C@H](CC1)C(=CC2=O)C(C)C)C)/C)O 0 TCMID_I_10057 itcm_i_26382 26383 2',4'-dihydroxy-4,6'-dimethoxydihydrochalcone 637162 COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)O)O COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC)O)O 2 TCMID_I_5823 itcm_i_26383 26384 cephalotaxineα-n-oxide 637173 COC1=C[C@]23CCC[N@@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-] COC1=C[C@]23CCC[N@@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-] 1 TCMID_I_3405 itcm_i_26384 26385 orthosiphol u 637182 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C 1 TCMID_I_16225 itcm_i_26385 26386 macowine 637191 COC1=C(C=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=C1)O COC1=C(C=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=C1)O 1 TCMID_I_13290 itcm_i_26386 26387 16,17-dihydrorostronol f 637202 C[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4(CCCC([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)C)CO)OC(=O)C C[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4(CCCC([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)C)CO)OC(=O)C 0 TCMID_I_5702 itcm_i_26387 26388 22e,24r-ergosta-7,22-diene-3β,5α,6β,9α-tetraol 637203 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C 0 TCMID_I_7244 | TCMID_I_25775 itcm_i_26388 26389 13β-hydroxyazorellane 637210 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@]24C[C@H]4[C@@](CC3)(C)O)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@]24C[C@H]4[C@@](CC3)(C)O)C)C 0 TCMID_I_9809 itcm_i_26389 26390 pyramidatin h 637214 C[C@@H]1[C@H]2CC3=CC4=C(C(=C3C5=C(C6=C(C=C5[C@@H]1OC2)OCO6)OC)OC)OCO4 C[C@@H]1[C@H]2CC3=CC4=C(C(=C3C5=C(C6=C(C=C5[C@@H]1OC2)OCO6)OC)OC)OCO4 2 TCMID_I_18234 itcm_i_26390 26391 17α,20r-dihydroxypregn-3,16-dione 637219 C[C@H]([C@]1(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)O C[C@H]([C@]1(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)O 0 TCMID_I_6099 itcm_i_26391 26392 2β,13-dihydroxyaromadendr-1(10)-en-9-one 637225 C[C@@H]1C[C@H](C2=C(C(=O)C[C@@H]3[C@H]([C@H]12)[C@]3(C)CO)C)O C[C@@H]1C[C@H](C2=C(C(=O)C[C@@H]3[C@H]([C@H]12)[C@]3(C)CO)C)O 0 TCMID_I_5756 itcm_i_26392 26393 2α, 19α-dihydroxy-3-oxo-12-ursen-28-oic acid 637229 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_40865 itcm_i_26393 26394 trilobatin d 637238 C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O 2 TCMID_I_21863 itcm_i_26394 26395 scaphopetalone 637239 COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC 2 TCMID_I_19441 itcm_i_26395 26396 α,α'-dihydro-3,5,4'-trihydroxy-4,5'-diisopente-nylstilbene 637247 CC(=CCC1=C(C=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)O)C 2 TCMID_I_5728 itcm_i_26396 26397 (6r,7r,8r)-8-methoxygoniodiol 637248 CO[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O CO[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O 1 TCMID_I_13936 itcm_i_26397 26398 isoemericellin 637262 CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)C CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)C 3 TCMID_I_11407 itcm_i_26398 26399 20β-hydroxy-1-oxo-(22r)-witha-2,5,24-tri-enolide 637266 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)C 0 TCMID_I_9742 itcm_i_26399 26400 5β-hydroxycosticacid 637286 C[C@]12CCCC(=C)[C@]1(C[C@@H](CC2)C(=C)C(=O)O)O C[C@]12CCCC(=C)[C@]1(C[C@@H](CC2)C(=C)C(=O)O)O 0 TCMID_I_9940 itcm_i_26400 26401 uriligran 637287 COC[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC COC[C@@H]1[C@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC 2 TCMID_I_22241 itcm_i_26401 26402 erypoegin f 637289 CC(=CCC1=C(C=CC2=C1OC(=C2C=O)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=CC2=C1OC(=C2C=O)C3=C(C=C(C=C3)O)O)OC)C 3 TCMID_I_7311 itcm_i_26402 26403 4-epi-11-nor-aristola-1(10),11-diene 637290 C[C@@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3=C)CC2)C C[C@@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3=C)CC2)C 0 TCMID_I_6976 itcm_i_26403 26404 eryvarin f 637295 CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OC=C(C2=O)OC3=C(C=C(C=C3)O)O)C CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OC=C(C2=O)OC3=C(C=C(C=C3)O)O)C 3 TCMID_I_7349 itcm_i_26404 26405 6,7-dihydroxy-1,1-dimethyl-n-ethyl-1,2,3,4-tetrahydroisoquinoline 637299 CCN1CCC2=CC(=C(C=C2C1(C)C)O)O CCN1CCC2=CC(=C(C=C2C1(C)C)O)O 1 TCMID_I_5852 itcm_i_26405 26406 7β-hydroxyisopimara-8(14),15-dien-1-one 637317 C[C@@]1(CC[C@H]2C(=C1)[C@H](C[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)O)C=C C[C@@]1(CC[C@H]2C(=C1)[C@H](C[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)O)C=C 0 TCMID_I_10256 itcm_i_26406 26407 (?)-6,7-seco-eudesm-7(11)-en-6-al 637332 C[C@@H]1CCC[C@@]([C@H]1C=O)(C)CCC=C(C)C C[C@@H]1CCC[C@@]([C@H]1C=O)(C)CCC=C(C)C 0 TCMID_I_19598 itcm_i_26407 26408 2-isopropenylphtho[2,3-b ]furan-4,9-quinone 637335 CC(=C)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O CC(=C)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_11613 itcm_i_26408 26409 12β-hydroxyscillirosidin 637392 CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)O)[C@@]5(C1=C[C@H](CC5)O)C)O CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)O)[C@@]5(C1=C[C@H](CC5)O)C)O 1 TCMID_I_10692 itcm_i_26409 26410 dehydrohirsutanonol 637394 C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_4929 itcm_i_26410 26411 7-chloro-(2r)-2-o-β-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one 637397 C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_3554 itcm_i_26411 26412 4-hydroxypyridyl-3-oicacid 4-o-glucopyrano-side 637401 C1=CN=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O C1=CN=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O 1 TCMID_I_10669 itcm_i_26412 26413 6-isobutyryl-5,7-dimethoxy-2,2-dimethylbenzo-pyran 637410 CC(C)C(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC CC(C)C(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC 1 TCMID_I_11291 itcm_i_26413 26414 densiflorol a 637412 COC1=CC(=CC(=C1)O)CCC2=CC3=C(C=C2)OCO3 COC1=CC(=CC(=C1)O)CCC2=CC3=C(C=C2)OCO3 2 TCMID_I_5131 itcm_i_26414 26415 cypritibetquinone a 637413 COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3)O COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3)O 2 TCMID_I_4584 itcm_i_26415 26416 (?)-7-o-methyleucomol 5-o-β-d-glucopyrano-side 637425 COC1=CC=C(C=C1)C[C@@]2(COC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC=C(C=C1)C[C@@]2(COC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 TCMID_I_14430 itcm_i_26416 26417 t-cajucarin b 637430 C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)CC(=O)C=C2C C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)CC(=O)C=C2C 1 TCMID_I_2932 itcm_i_26417 26418 rubianol g 637433 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C)CO)O 0 TCMID_I_18991 | TCMID_I_19005 itcm_i_26418 26419 hongdoushan a 637453 CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)O)C CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)O)C 0 TCMID_I_9625 itcm_i_26419 26420 eryvarinol a 637476 COC1=CC(=CC(=C1O)OC)C(=O)O[C@H](CC2=CC=C(C=C2)O)[C@H](C3=C(C=C(C=C3)O)OC)O COC1=CC(=CC(=C1O)OC)C(=O)O[C@H](CC2=CC=C(C=C2)O)[C@H](C3=C(C=C(C=C3)O)OC)O 3 TCMID_I_7351 itcm_i_26420 26421 acanfolioside 637481 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC 3 TCMID_I_63 itcm_i_26421 26422 canthin-6-one 9-o-β-glucopyranoside 637482 C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N4C(=O)C=CC5=NC=CC2=C54 C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N4C(=O)C=CC5=NC=CC2=C54 4 TCMID_I_3097 itcm_i_26422 26423 d-α-pipecoline 637525 C[C@@H]1CCCCN1 C[C@@H]1CCCCN1 0 TCMID_I_17412 itcm_i_26423 26424 (-)-bornyl,acetate 637531 CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C 0 TCMID_I_29864 MOL000923 itcm_i_26424 26425 psoraldehyde 637564 C/C=C/C=C/C=O C/C=C/C=C/C=O 0 TCMID_I_23685 | TCMID_I_36535 | TCMID_I_40869 MOL003060 itcm_i_26425 26426 2-o-n-butyrylpseudomajucin 637825 CCCC(=O)O[C@@H]1C[C@@]23[C@@]4(CO[C@@]([C@H]4C)(C[C@]2([C@@H]1C)CC(=O)O3)O)C CCCC(=O)O[C@@H]1C[C@@]23[C@@]4(CO[C@@]([C@H]4C)(C[C@]2([C@@H]1C)CC(=O)O3)O)C 0 TCMID_I_2812 itcm_i_26426 26427 8α-(3'-hydroxy-4'-acetoxy-2'-methylene-buta-noyloxy)4-epi-sonchucarpolide 637827 CC(=O)OC[C@H](C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C=O)O)C)O CC(=O)OC[C@H](C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C=O)O)C)O 0 TCMID_I_9759 itcm_i_26427 26428 dorsmanin i 637828 CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C 2 TCMID_I_6570 itcm_i_26428 26429 teucrol 637829 C1=CC(=C(C=C1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_21200 itcm_i_26429 26430 (2,3-trans-3,4-trans)-3,4-dimethoxy-(2'',3'':7,8)-furanoflavan 637837 CO[C@@H]1[C@H](OC2=C([C@H]1OC)C=CC3=C2C=CO3)C4=CC=CC=C4 CO[C@@H]1[C@H](OC2=C([C@H]1OC)C=CC3=C2C=CO3)C4=CC=CC=C4 3 TCMID_I_6228 itcm_i_26430 26431 ent-8(14),15-sandaracopimaradiene-2α,18-diol 637854 C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(C[C@H](C[C@@]3(C)CO)O)C)C=C C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(C[C@H](C[C@@]3(C)CO)O)C)C=C 0 TCMID_I_19219 itcm_i_26431 26432 n-methylsansalvamide 637870 CC(C)C[C@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)CC(C)C CC(C)C[C@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)CC(C)C 1 TCMID_I_14711 itcm_i_26432 26433 preracemosol a 637874 CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O 2 TCMID_I_17832 itcm_i_26433 26434 tupichinol a 637885 CC1=C(C=CC2=C1O[C@@H]([C@@H](C2)O)C3=CC=C(C=C3)O)OC CC1=C(C=CC2=C1O[C@@H]([C@@H](C2)O)C3=CC=C(C=C3)O)OC 2 TCMID_I_22098 itcm_i_26434 26435 3-Penten-2-one 637920 C/C=C/C(=O)C C/C=C/C(=O)C 0 TCMID_I_33415 MOL003091 itcm_i_26435 26436 Cyclohexen-1-ol 637939 C1CCC(=CC1)O C1CCC(=CC1)O 0 TCMID_I_37582 | TCMID_I_37978 itcm_i_26436 26437 Δ8-tetrahydrocanbinol 638026 CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C)O CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C)O 1 TCMID_I_21042 itcm_i_26437 26438 (z)-3-hexanol 638097 CCCC[C@H](C)O CCCC[C@H](C)O 0 SMIT15751 TCMID_I_29636 itcm_i_26438 26439 trans-2-hexenoicacid 638127 C/C=C/CCC(=O)O C/C=C/CCC(=O)O 0 TCMID_I_9520 itcm_i_26439 26440 α,β-diaminopropionicacid 638152 C([C@H](C(=O)O)N)N C([C@H](C(=O)O)N)N 0 TCMID_I_5351 itcm_i_26440 26441 murrayanine ii* 638195 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@H]([C@@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@H]([C@@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO 4 TCMID_I_15111 itcm_i_26441 26442 (s)-(+)-isoplatydesmine 638263 CC(C)([C@@H]1CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O CC(C)([C@@H]1CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O 2 TCMID_I_11602 itcm_i_26442 26443 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one 638290 COC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)O)OC COC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)O)OC 2 TCMID_I_5909 itcm_i_26443 26444 trans,trans-farnesyl acetate 638500 CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C 0 SMIT15385 TCMID_I_40879 MOL000674 itcm_i_26444 26445 3-hydroxy-1-(4-hydroxyphenyl)-1-propanone 638759 C1=CC(=CC=C1C(=O)CCO)O C1=CC(=CC=C1C(=O)CCO)O 1 TCMID_I_35168 itcm_i_26445 26446 chinensiolide a 639162 C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@H]1CC(=O)C3=C)OC(=O)C2=C)O C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@H]1CC(=O)C3=C)OC(=O)C2=C)O 0 TCMID_I_3533 itcm_i_26446 26447 6-hydroxy-7,7α-dihydro-2(6h)-benzofuranone 639165 C1[C@H](C=CC2=CC(=O)O[C@@H]21)O C1[C@H](C=CC2=CC(=O)O[C@@H]21)O 0 TCMID_I_9996 MOL011342 itcm_i_26447 26448 5-(1-hydroxyethyl)-2,8-dihydroxy-1,7-dimethyl-9,10-dihydrophenthrene 639526 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)[C@H](C)O)O CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)[C@H](C)O)O 2 TCMID_I_10101 itcm_i_26448 26449 dimethyl ester of(1α,2α,3α,4α)-2,4-bis(3,4-dihydroxyphenyl)-1,3-cyclobutanedicarboxylicacid 639638 COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O 2 TCMID_I_6350 itcm_i_26449 26450 (e)-4-(1,5-dimethyl-3-oxo-1-hexenyl)benzoicacid 639639 CC(C)CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)O CC(C)CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)O 1 TCMID_I_6390 itcm_i_26450 26451 (?)-isochaminicacid 639640 CC1([C@H]2[C@@H]1C=C(CC2)C(=O)O)C CC1([C@H]2[C@@H]1C=C(CC2)C(=O)O)C 0 TCMID_I_11319 itcm_i_26451 26452 artocommunol cb 639645 CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C 3 TCMID_I_1811 itcm_i_26452 26453 anticancer flavonoid pmv70p691-022 639682 COC1=C(C2=C(C(=C1)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)O COC1=C(C2=C(C(=C1)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)O 2 TCMID_I_1401 itcm_i_26453 26454 3-oxo-labda-8(17),13(16),14-triene 639683 C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C 0 TCMID_I_16358 itcm_i_26454 26455 3α,4α-epoxy-5β-pipermethystine 639685 CC(=O)O[C@H]1CN(C(=O)[C@H]2[C@@H]1O2)C(=O)CCC3=CC=CC=C3 CC(=O)O[C@H]1CN(C(=O)[C@H]2[C@@H]1O2)C(=O)CCC3=CC=CC=C3 1 TCMID_I_7187 itcm_i_26455 26456 impranine 639687 C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@@H]4[C@@H]([C@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C C[C@H]1CC[C@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@@H]4[C@@H]([C@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C 0 TCMID_I_11003 itcm_i_26456 26457 1β,4β-epoxy-5β-hydroxy-10αh-xantha-11(13)-en-12,8β-olide 639754 C[C@H]1CC[C@]2(O1)[C@H](C[C@@H]3[C@H](C[C@H]2O)C(=C)C(=O)O3)C C[C@H]1CC[C@]2(O1)[C@H](C[C@@H]3[C@H](C[C@H]2O)C(=C)C(=O)O3)C 0 TCMID_I_7146 itcm_i_26457 26458 daurioxoisoporphine b 640927 COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)N)C2=O COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)N)C2=O 3 TCMID_I_4689 itcm_i_26458 26459 daurioxoisoporphine c 640928 CNC1=C(C=C2C=CN=C3C2=C1C(=O)C4=C3C=CC(=C4)OC)OC CNC1=C(C=C2C=CN=C3C2=C1C(=O)C4=C3C=CC(=C4)OC)OC 3 TCMID_I_4690 itcm_i_26459 26460 methyl n-methylpiperidine-3-carboxylate 641103 CN1CCC[C@@H](C1)C(=O)OC CN1CCC[C@@H](C1)C(=O)OC 0 TCMID_I_26603 itcm_i_26460 26461 methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate 641184 COC(=O)C1=CNC(=O)C2=CC=CC=C21 COC(=O)C1=CNC(=O)C2=CC=CC=C21 2 TCMID_I_40880 itcm_i_26461 26462 (±)-abasine 641266 C1CCN[C@H](C1)C2=CN=CC=C2 C1CCN[C@H](C1)C2=CN=CC=C2 1 TCMID_I_1125 itcm_i_26462 26463 anthrasesamone c 641293 CC(=CCCC1=C(C2=C(C(=C1Cl)O)C(=O)C3=CC=CC=C3C2=O)O)C CC(=CCCC1=C(C2=C(C(=C1Cl)O)C(=O)C3=CC=CC=C3C2=O)O)C 2 TCMID_I_1370 itcm_i_26463 26464 (e)-p-methoxycinmicacid methyl ester 641297 COC1=CC=C(C=C1)/C=C/C(=O)OC COC1=CC=C(C=C1)/C=C/C(=O)OC 1 TCMID_I_13879 | TCMID_I_40881 itcm_i_26464 26465 stemofuran b 641364 COC1=CC(=CC(=C1)O)C2=CC3=C(C=CC=C3O2)O COC1=CC(=CC(=C1)O)C2=CC3=C(C=CC=C3O2)O 3 TCMID_I_26173 itcm_i_26465 26466 stemofuran c 641365 CC1=C(C=C(C=C1O)C2=CC3=CC=CC=C3O2)O CC1=C(C=C(C=C1O)C2=CC3=CC=CC=C3O2)O 3 TCMID_I_26172 itcm_i_26466 26467 stemofuran d 641366 CC1=C(C=C(C=C1O)OC)C2=CC3=C(C=CC=C3O2)O CC1=C(C=C(C=C1O)OC)C2=CC3=C(C=CC=C3O2)O 3 TCMID_I_26171 itcm_i_26467 26468 demethylmoracin i 641375 CC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C CC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C 3 TCMID_I_5085 itcm_i_26468 26469 moracin n 641376 CC(=CCC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O)C CC(=CCC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O)C 3 TCMID_I_14956 itcm_i_26469 26470 3'-deoxycapsanthin 641586 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C 0 TCMID_I_5157 itcm_i_26470 26471 lancifodilactone b 641590 C[C@@H]1[C@H]2[C@H]3[C@H]([C@](C(=O)O3)(C)O)O[C@]45[C@H]2[C@](C1=O)(CC[C@@]6(O4)C[C@]78[C@H](C[C@@H]9[C@@]6(C5=O)O9)C(O[C@H]7CC(=O)O8)(C)C)C C[C@@H]1[C@H]2[C@H]3[C@H]([C@](C(=O)O3)(C)O)O[C@]45[C@H]2[C@](C1=O)(CC[C@@]6(O4)C[C@]78[C@H](C[C@@H]9[C@@]6(C5=O)O9)C(O[C@H]7CC(=O)O8)(C)C)C 0 TCMID_I_12468 itcm_i_26471 26472 aldovibsanin c 641598 CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)C/C=C/C(C)(C)O)CO)C=O CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)C/C=C/C(C)(C)O)CO)C=O 0 TCMID_I_882 itcm_i_26472 26473 agallochin m 641646 C[C@@]1(CC[C@@H]2[C@@](O1)(C[C@H]([C@@H]([C@@]2(C)CCC(=O)OC)C(C)(C)O)O)C)C=C C[C@@]1(CC[C@@H]2[C@@](O1)(C[C@H]([C@@H]([C@@]2(C)CCC(=O)OC)C(C)(C)O)O)C)C=C 0 TCMID_I_693 itcm_i_26473 26474 arteannuin g 641668 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23[C@H]1CCO3)OC(=O)C)C C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23[C@H]1CCO3)OC(=O)C)C 0 TCMID_I_1786 | TCMID_I_24677 itcm_i_26474 26475 1,10-oxy-β-myrcenehydroxide 641669 CC(C)(/C=C/CC1=CCOC1)O CC(C)(/C=C/CC1=CCOC1)O 0 TCMID_I_16442 itcm_i_26475 26476 coussaricacid 641672 C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@](C(=C)CC5)(C)O)C(=O)O)C)C)(C)CO)O C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@](C(=C)CC5)(C)O)C(=O)O)C)C)(C)CO)O 0 TCMID_I_4194 itcm_i_26476 26477 sterequinone a 641675 CC1=CCC2=C(C3=C(C=C12)C(=O)C4=CC=CC=C4C3=O)C CC1=CCC2=C(C3=C(C=C12)C(=O)C4=CC=CC=C4C3=O)C 2 TCMID_I_20319 itcm_i_26477 26478 7-hydroxy-10-deoxyeucommiol 641677 CC1=C([C@H]([C@@H]([C@@H]1O)O)CCO)CO CC1=C([C@H]([C@@H]([C@@H]1O)O)CCO)CO 0 TCMID_I_9987 itcm_i_26478 26479 3-(2'-hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3h)-one 641678 C[C@H](C[C@@H]1C[C@@H](C(=O)O1)CCO)O C[C@H](C[C@@H]1C[C@@H](C(=O)O1)CCO)O 0 TCMID_I_10104 itcm_i_26479 26480 eryzerin e 641707 CC(=CCC1=C(C=CC2=C1OC[C@@]3([C@H]2OC4=C3C=CC(=C4CC=C(C)C)OC)O)O)C CC(=CCC1=C(C=CC2=C1OC[C@@]3([C@H]2OC4=C3C=CC(=C4CC=C(C)C)OC)O)O)C 2 TCMID_I_7357 itcm_i_26480 26481 bazzanin o 641708 COC1=C2C=C(CCC3=C(C(=C(C=C3C4=CC(=C(/C=C\C5=CC2=C(C(=C5)Cl)O)C(=C4O)Cl)Cl)Cl)O)Cl)C=C1 COC1=C2C=C(CCC3=C(C(=C(C=C3C4=CC(=C(/C=C\C5=CC2=C(C(=C5)Cl)O)C(=C4O)Cl)Cl)Cl)O)Cl)C=C1 4 TCMID_I_2183 itcm_i_26481 26482 11β,12α-diacetoxyneotecleanin 641710 CC(=O)O[C@@H]1[C@H]2[C@@](C(=O)C[C@@H]3[C@@]24CC(=O)C[C@@H]4OC3(C)C)(C5=CC[C@H]([C@@]5([C@H]1OC(=O)C)C)C6=COC=C6)C CC(=O)O[C@@H]1[C@H]2[C@@](C(=O)C[C@@H]3[C@@]24CC(=O)C[C@@H]4OC3(C)C)(C5=CC[C@H]([C@@]5([C@H]1OC(=O)C)C)C6=COC=C6)C 1 TCMID_I_5315 itcm_i_26482 26483 artoindonesianin y 641711 CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)C CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)C 3 TCMID_I_1820 itcm_i_26483 26484 3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrol-1-ol-2,5-dione 641729 CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C 1 TCMID_I_11276 itcm_i_26484 26485 10β-acetoxy-2α,5α,7β,9α-tetrahydroxytaxa-4(20),11-dien-13-one 641737 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)O)C)O)OC(=O)C 0 TCMID_I_288 itcm_i_26485 26486 7β-hydroxypimara-8,15-dien-14-one 641745 C[C@]1(CCC2=C(C1=O)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C C[C@]1(CCC2=C(C1=O)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C 0 TCMID_I_10648 itcm_i_26486 26487 4-methoxy-3-(3-methyl-2-butenyl)-benzoicacid 641746 CC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C CC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C 1 TCMID_I_13997 itcm_i_26487 26488 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin 641747 CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O 2 TCMID_I_5590 itcm_i_26488 26489 6-hydroxy blepharin 641761 C1=CC2=C(C=C1O)NC(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC2=C(C=C1O)NC(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_9857 itcm_i_26489 26490 tecleabine 641762 CC(=CCOC1=CC(=CC2=C1N=C3C(=C2OC)C=CO3)OC)C CC(=CCOC1=CC(=CC2=C1N=C3C(=C2OC)C=CO3)OC)C 3 TCMID_I_20876 itcm_i_26490 26491 nemerosin 641765 COC1=CC(=CC(=C1OC)OC)/C=C\2/[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)/C=C\2/[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4 2 TCMID_I_15323 | TCMID_I_11315 itcm_i_26491 26492 crocusatin k 641786 CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)C=O CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)C=O 0 TCMID_I_4262 itcm_i_26492 26493 rel-1β-(4,6-dihydroxy-2-methoxy)-benzoyl-rel-2α-(2,6-dimethoxy-4-hydroxy)-benzoyl-rel-(3β,4α)-diphenylcyclobutane 641792 COC1=CC(=CC(=C1C(=O)[C@@H]2[C@H]([C@@H]([C@H]2C(=O)C3=C(C=C(C=C3OC)O)OC)C4=CC=CC=C4)C5=CC=CC=C5)O)O COC1=CC(=CC(=C1C(=O)[C@@H]2[C@H]([C@@H]([C@H]2C(=O)C3=C(C=C(C=C3OC)O)OC)C4=CC=CC=C4)C5=CC=CC=C5)O)O 4 TCMID_I_5965 itcm_i_26493 26494 l-o-caffeoylhomoserine 641794 C1=CC(=C(C=C1/C=C/C(=O)OCC[C@@H](C(=O)O)N)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC[C@@H](C(=O)O)N)O)O 1 TCMID_I_2909 itcm_i_26494 26495 6-hydroxy-5-methoxy-n-methylphthalimide 641801 CN1C(=O)C2=CC(=C(C=C2C1=O)OC)O CN1C(=O)C2=CC(=C(C=C2C1=O)OC)O 1 TCMID_I_10427 itcm_i_26495 26496 daldinin e 641808 C/C=C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=O)[C@](C(=O)C2=CO[C@]13[C@@H](CC[C@@H](O3)C)O)(C)OC(=O)C C/C=C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=O)[C@](C(=O)C2=CO[C@]13[C@@H](CC[C@@H](O3)C)O)(C)OC(=O)C 0 TCMID_I_4611 itcm_i_26496 26497 28-hydroxy-3-oxo-lup-20-(29)-en-30-al 641809 C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(=C)C=O)CO C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(=C)C=O)CO 0 TCMID_I_10572 itcm_i_26497 26498 2, 4-Pentadienoic acid 642034 C=C/C=C/C(=O)O C=C/C=C/C(=O)O 0 TCMID_I_40883 itcm_i_26498 26499 anthemolide c 642932 CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H](C[C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C)(C)O CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H](C[C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C)(C)O 0 TCMID_I_1356 itcm_i_26499 26500 8-desoxy-3α,4α-epoxyrupiculin-b 642935 C[C@]12[C@H](O1)C[C@@]3([C@H]2[C@@H]4[C@@H](CCC3=C)C(=C)C(=O)O4)O C[C@]12[C@H](O1)C[C@@]3([C@H]2[C@@H]4[C@@H](CCC3=C)C(=C)C(=O)O4)O 0 TCMID_I_5274 itcm_i_26500 26501 2',4,4'-trihydroxy-3'-geranylchalcone 643007 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C 2 TCMID_I_21721 | TCMID_I_33431 itcm_i_26501 26502 scandione 643011 COC1=CC(=C(C=C1)C(=O)C(=O)C2=CC3=C(C=C2O)OCO3)O COC1=CC(=C(C=C1)C(=O)C(=O)C2=CC3=C(C=C2O)OCO3)O 2 TCMID_I_19438 itcm_i_26502 26503 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid 643161 C1=CC=C2C(=C1)C(=CNC2=O)C(=O)O C1=CC=C2C(=C1)C(=CNC2=O)C(=O)O 2 TCMID_I_40884 itcm_i_26503 26504 (R)-2-hydroxy-3-phenylpropanoic acid 643327 C1=CC=C(C=C1)C[C@H](C(=O)O)O C1=CC=C(C=C1)C[C@H](C(=O)O)O 1 TCMID_I_33447 itcm_i_26504 26505 schweinfurthin A 643462 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C 2 TCMID_I_33448 itcm_i_26505 26506 schweinfurthin B 643463 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C 2 TCMID_I_33449 itcm_i_26506 26507 oreskaurin a 643551 CC(=O)O[C@@H]1[C@@H]2[C@@](CC[C@H]([C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)O)(CO1)C CC(=O)O[C@@H]1[C@@H]2[C@@](CC[C@H]([C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)O)(CO1)C 0 TCMID_I_16166 itcm_i_26507 26508 3-isopropyl-5-acetoxycyclohexene-2-one-1 643556 CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C CC(C)C1=CC(=O)C[C@H](C1)OC(=O)C 0 TCMID_I_4495 itcm_i_26508 26509 6(1,1-dimethylallyl)-7,4'-dihydroxylflavan 643573 CC(C)(C=C)C1=C(C=C2C(=C1)CC[C@H](O2)C3=CC=C(C=C3)O)O CC(C)(C=C)C1=C(C=C2C(=C1)CC[C@H](O2)C3=CC=C(C=C3)O)O 2 TCMID_I_6303 itcm_i_26509 26510 cis-Hexahydroindan 643587 C1CC[C@H]2CCC[C@H]2C1 C1CC[C@H]2CCC[C@H]2C1 0 TCMID_I_36664 itcm_i_26510 26511 7-benzoyloxy-6-oxo-2,4z-heptadiene-1,4-olide 643634 C1=CC=C(C=C1)C(=O)OCC(=O)/C=C\2/C=CC(=O)O2 C1=CC=C(C=C1)C(=O)OCC(=O)/C=C\2/C=CC(=O)O2 1 TCMID_I_2262 itcm_i_26511 26512 vibsanol a 643645 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)C/C=C/C(C)(C)O)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)C/C=C/C(C)(C)O)C 0 TCMID_I_22443 itcm_i_26512 26513 atranone g 643671 C/C/1=C\2/[C@](CC(=O)O2)([C@H](/C(=C\C[C@@H]3C(=C(C(=O)O[C@]3(CC1)C)OC)C(C)C)/C)OC(=O)C)O C/C/1=C\2/[C@](CC(=O)O2)([C@H](/C(=C\C[C@@H]3C(=C(C(=O)O[C@]3(CC1)C)OC)C(C)C)/C)OC(=O)C)O 0 TCMID_I_1989 itcm_i_26513 26514 ent-15β-angeloyloxy-7α,9α-dihydroxy-kaur-16-en-19-oicacid 643679 C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]3([C@]1(C2)[C@H](C[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)O)O C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]3([C@]1(C2)[C@H](C[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)O)O 0 TCMID_I_1216 itcm_i_26514 26515 1β-hydroxy-4(15),5E,10(14)-germacratriene 643709 CC(C)[C@@H]\1CCC(=C)[C@@H](CCC(=C)/C=C1)O CC(C)[C@@H]\1CCC(=C)[C@@H](CCC(=C)/C=C1)O 0 TCMID_I_40885 itcm_i_26515 26516 cis-diptoindonesin b 643710 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C\C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C\C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O 6 TCMID_I_6502 itcm_i_26516 26517 vibsanin p 643712 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)O)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)O)C 0 TCMID_I_22435 itcm_i_26517 26518 pectinolide g 643724 C[C@@H]([C@@H](C[C@@H](/C=C\C=C/1\C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]([C@@H](C[C@@H](/C=C\C=C/1\C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_16741 itcm_i_26518 26519 gerronemin d 643728 C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\CCCCCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\CCCCCC2=C(C(=CC=C2)O)O 2 TCMID_I_8362 itcm_i_26519 26520 (Z)- 5-(1- propenyl)- 1,3- Benzodioxole 643748 C/C=C\OC1=CC2=C(C=C1)OCO2 C/C=C\OC1=CC2=C(C=C1)OCO2 1 TCMID_I_41555 itcm_i_26520 26521 (3z,5z)-n-isobutyl-8-(3',4'-methylenedioxy-phenyl)-heptadiemide 643765 CC(C)CNC(=O)/C=C\C=C/CCC1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C\C=C/CCC1=CC2=C(C=C1)OCO2 1 TCMID_I_11277 itcm_i_26521 26522 crotonic,acid 643792 C/C=C\C(=O)O C/C=C\C(=O)O 0 TCMID_I_30308 itcm_i_26522 26523 Cis-2-heptene 643836 CCCC/C=C\C CCCC/C=C\C 0 TCMID_I_35249 itcm_i_26523 26524 (Z)-3- hexel 643941 CC/C=C\CC=O CC/C=C\CC=O 0 TCMID_I_37668 | TCMID_I_37973 itcm_i_26524 26525 flavidenine dinucleotide 643975 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O 3 TCMID_I_7813 | TCMID_I_30965 itcm_i_26525 26526 L-Lyxose 644176 C([C@@H]([C@H]([C@H](C=O)O)O)O)O C([C@@H]([C@H]([C@H](C=O)O)O)O)O 0 TCMID_I_34840 itcm_i_26526 26527 3,3',5'-triiodothyronine 644280 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I 2 TCMID_I_21851 itcm_i_26527 26528 1-imidazolylaceticacid 656129 C1=CN(C=N1)CC(=O)O C1=CN(C=N1)CC(=O)O 1 TCMID_I_10995 | TCMID_I_31304 itcm_i_26528 26529 cremastrine 656392 CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O 0 TCMID_I_28153 itcm_i_26529 26530 benzyle glucosinolate 656497 C1=CC=C(C=C1)CC(=NOS(=O)(=O)[O-])S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)CC(=NOS(=O)(=O)[O-])S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_26114 itcm_i_26530 26531 proteacin 656521 C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_17949 itcm_i_26531 26532 epirhododendrin 656573 C[C@@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_7006 itcm_i_26532 26533 bufoteninine 656705 C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O 2 TCMID_I_30688 itcm_i_26533 26534 (1r,9r)-hydrastine 656743 CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 2 TCMID_I_9702 | TCMID_I_9703 itcm_i_26534 26535 sennoside 656822 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT02328 TCMID_I_24877 itcm_i_26535 26536 n-butyl-alpha-d-mannopyranside 656941 CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_29350 itcm_i_26536 26537 (±)-ringenin 67604-48-2 667495 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2 SMIT00202 TCMID_I_15270 MOL001040 itcm_i_26537 26538 (R)-5,7-dihydroxyflavanone 667544 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 SMIT17230 TCMID_I_40889 MOL000246 itcm_i_26538 26539 ntoamide 669595 C1OC2=C(O1)C=C(C=C2)C(=O)NCCC3=CC=CC=C3 C1OC2=C(O1)C=C(C=C2)C(=O)NCCC3=CC=CC=C3 2 TCMID_I_15241 itcm_i_26539 26540 2-epigalanthamine 676392 CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O 1 TCMID_I_6919 itcm_i_26540 26541 2'-isopropyl-psoralen 677576 CC(C)C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 CC(C)C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 3 TCMID_I_11627 itcm_i_26541 26542 2,4,5-Trimethoxycinmic acid 688363 COC1=CC(=C(C=C1/C=C/C(=O)O)OC)OC COC1=CC(=C(C=C1/C=C/C(=O)O)OC)OC 1 TCMID_I_29662 itcm_i_26542 26543 3',4'-dimethoxyflavone 688674 COC1=C(C=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)OC 3 TCMID_I_6225 itcm_i_26543 26544 7,2',4'-trimethoxyflavone 688837 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C=C(C=C3)OC)OC COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C=C(C=C3)OC)OC 3 TCMID_I_21898 itcm_i_26544 26545 (2S)-7-hydroxyflavanone 688857 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 2 TCMID_I_35702 itcm_i_26545 26546 4-[2-(methoxycarbonyl)anilino]-4-oxobutanoicacid 693074 COC(=O)C1=CC=CC=C1NC(=O)CCC(=O)O COC(=O)C1=CC=CC=C1NC(=O)CCC(=O)O 1 TCMID_I_13865 itcm_i_26546 26547 trans-p-ethoxycimic acid 704218 CCOC1=CC=C(C=C1)/C=C/C(=O)O CCOC1=CC=C(C=C1)/C=C/C(=O)O 1 TCMID_I_38539 itcm_i_26547 26548 4-(2-furanyl)-3-buten-2-one 735940 CC(=O)/C=C/C1=CC=CO1 CC(=O)/C=C/C1=CC=CO1 1 TCMID_I_39216 itcm_i_26548 26549 ammirin 759292 CC(=C)[C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 CC(=C)[C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 TCMID_I_1067 itcm_i_26549 26550 (-)-pronuciferine 793841 CN1CCC2=CC(=C(C3=C2[C@@H]1CC34C=CC(=O)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC34C=CC(=O)C=C4)OC)OC 1 SMIT17320 TCMID_I_33625 itcm_i_26550 26551 (+)-roemerine 800239 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3 2 TCMID_I_33634 itcm_i_26551 26552 3,5-dimethyl-4-methoxybenzoicacid 816764 CC1=CC(=CC(=C1C(=O)O)C)OC CC1=CC(=CC(=C1C(=O)O)C)OC 1 TCMID_I_6367 itcm_i_26552 26553 meranzinhydrate 821433 CC(C)([C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(C)([C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 TCMID_I_13774 itcm_i_26553 26554 (s)-(?)-oxypeucedaninhydrate 899657 CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O 3 TCMID_I_16448 MOL005806 itcm_i_26554 26555 2,4-dihydroxy-6-methoxy-3-methylacetophenone 902138 CC1=C(C(=C(C=C1O)OC)C(=O)C)O CC1=C(C(=C(C=C1O)OC)C(=O)C)O 1 TCMID_I_25894 itcm_i_26555 26556 odoratisol b 904795 C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O)OC C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O)OC 2 TCMID_I_15985 itcm_i_26556 26557 helieotrine 906426 C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC 0 TCMID_I_31072 | TCMID_I_9319 itcm_i_26557 26558 n-β-phenethyl-3-(3,4-dimethoxy phenyl)prope-mide 912510 COC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CC=CC=C2)OC COC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CC=CC=C2)OC 2 TCMID_I_17070 itcm_i_26558 26559 iso-γ-fagarine 927945 CN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3 CN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3 3 TCMID_I_11421 itcm_i_26559 26560 glycocitridine 928053 COC1=C(C2=C(C=C1)C(=C(C(=O)N2)C=O)OC)OC COC1=C(C2=C(C=C1)C(=C(C(=O)N2)C=O)OC)OC 2 TCMID_I_8823 itcm_i_26560 26561 virosecurinine 928095 C1CCN2[C@@H](C1)[C@@]34C[C@@H]2C=CC3=CC(=O)O4 C1CCN2[C@@H](C1)[C@@]34C[C@@H]2C=CC3=CC(=O)O4 0 TCMID_I_22513 itcm_i_26561 26562 ilicicacid 928895 C[C@@]12CCC[C@@]([C@H]1C[C@@H](CC2)C(=C)C(=O)O)(C)O C[C@@]12CCC[C@@]([C@H]1C[C@@H](CC2)C(=C)C(=O)O)(C)O 0 TCMID_I_10985 itcm_i_26562 26563 1,6a,11-trihydroxy-2,10-dimethoxy-6,6-dimethyl-7-oxo-5,6,6a,7-tetrahydro-4H-Dibenzo[de,g] quinolinium 929259 C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C 2 TCMID_I_36286 MOL000764 itcm_i_26563 26564 ribalinine 932818 CC1([C@H](CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O)C CC1([C@H](CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O)C 2 TCMID_I_18815 itcm_i_26564 26565 concneorine 933171 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC 1 TCMID_I_3960 itcm_i_26565 26566 peucedanocoumarin iii 1032882 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 TCMID_I_17017 itcm_i_26566 26567 n-trans-4-o-methylferuloyl3',4'-o-dimethyldopamine 1042026 COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC 2 TCMID_I_14437 itcm_i_26567 26568 akuammigine 1268096 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 2 SMIT01841 TCMID_I_23645 itcm_i_26568 26569 penicillicacid 1268111 CC(=C)C(=O)/C(=C/C(=O)O)/OC CC(=C)C(=O)/C(=C/C(=O)O)/OC 0 TCMID_I_16792 itcm_i_26569 26570 lemairamin 1376042 COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2)OC COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2)OC 2 TCMID_I_12607 itcm_i_26570 26571 cyclobutanecarboxylicacid 1512646 CC(C)(C)OC(=O)NC1(CCC1)C(=O)O CC(C)(C)OC(=O)NC1(CCC1)C(=O)O 0 TCMID_I_32692 itcm_i_26571 26572 perillaaldehyde 1548901 CC(=C)[C@@H]1CCC(=CC1)C=O CC(=C)[C@@H]1CCC(=CC1)C=O 0 TCMID_I_32701 MOL012895 itcm_i_26572 26573 cis-anethole 104-46-1 1549040 C/C=C\C1=CC=C(C=C1)OC C/C=C\C1=CC=C(C=C1)OC 1 SMIT00050 TCMID_I_1183 MOL002380 itcm_i_26573 26574 Cis-farnesol 1549107 CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C 0 TCMID_I_32706 MOL000247 itcm_i_26574 26575 (+)-4-epi-α-bisabolol 515-69-5 1549992 CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O 0 SMIT02314 TCMID_I_6837 | TCMID_I_2415 MOL000166 itcm_i_26575 26576 geranylnitrile 1551245 CC(=CCC/C(=C\C#N)/C)C CC(=CCC/C(=C\C#N)/C)C 0 TCMID_I_32710 itcm_i_26576 26577 (–)-argemonine 1551634 CN1[C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC CN1[C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC 2 TCMID_I_1667 itcm_i_26577 26578 sticticacid 1711964 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C=O)OC CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C=O)OC 2 TCMID_I_20326 itcm_i_26578 26579 cis-Rose oxide 1712087 C[C@@H]1CCO[C@@H](C1)C=C(C)C C[C@@H]1CCO[C@@H](C1)C=C(C)C 0 TCMID_I_32781 itcm_i_26579 26580 eudesm-11-en-4alpha-ol 1715323 CC(=C1CC[C@@]2(CCC[C@]([C@H]2C1)(C)O)C)C CC(=C1CC[C@@]2(CCC[C@]([C@H]2C1)(C)O)C)C 0 TCMID_I_26895 MOL012441 itcm_i_26580 26581 7-prenyloxy-6-methoxycoumarin 1764914 CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C 2 TCMID_I_17826 itcm_i_26581 26582 2-ethyl-5-methy-furan 1836181 CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO 2 TCMID_I_43291 itcm_i_26582 26583 aglaiduline 2162324 C1=CC=C(C=C1)CC(=O)NCCCCNC(=O)CC2=CC=CC=C2 C1=CC=C(C=C1)CC(=O)NCCCCNC(=O)CC2=CC=CC=C2 2 TCMID_I_737 itcm_i_26583 26584 aflatoxin b2 2724360 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 2 TCMID_I_672 itcm_i_26584 26585 ethyl L-pyroglutamate 2724446 CCOC(=O)[C@@H]1CCC(=O)N1 CCOC(=O)[C@@H]1CCC(=O)N1 0 TCMID_I_38410 | TCMID_I_7475 itcm_i_26585 26586 1,2,3,4,6-penta-gallate-β-D- glucopyranoside 2724702 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_43018 itcm_i_26586 26587 2-oxazolidinethione 2733223 C1COC(=S)N1 C1COC(=S)N1 0 TCMID_I_16275 itcm_i_26587 26588 p-formyl benzoicacid 2751588 CC(C)(C)OC(=O)C1=CC=C(C=C1)C=O CC(C)(C)OC(=O)C1=CC=C(C=C1)C=O 1 TCMID_I_7894 itcm_i_26588 26589 7α-acetoxyroyleanone 2751796 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC(=O)C)(C)C)C)O 0 TCMID_I_277 itcm_i_26589 26590 n-methyl-1-methyl-corypalline 2752120 C[C@H]1C2=CC(=C(C=C2CCN1C)OC)O C[C@H]1C2=CC(=C(C=C2CCN1C)OC)O 1 SMIT18881 TCMID_I_25497 itcm_i_26590 26591 6,7-methylenedioxy-n-methylisoquinoline 2753983 C[N+]1=CC2=CC3=C(C=C2C=C1)OCO3 C[N+]1=CC2=CC3=C(C=C2C=C1)OCO3 2 TCMID_I_14371 itcm_i_26591 26592 5-formylbenzofuran 2773875 C1=CC2=C(C=CO2)C=C1C=O C1=CC2=C(C=CO2)C=C1C=O 2 TCMID_I_27771 itcm_i_26592 26593 p-hydroxy-benzonicacid 2774480 C1=CC(=C(C=C1O)C(=O)O)F C1=CC(=C(C=C1O)C(=O)O)F 1 TCMID_I_39163 itcm_i_26593 26594 Astragalus polysaccharide 2782115 C1=CC(=CC=C1C2=CSC(=N2)CCl)[N+](=O)[O-] C1=CC(=CC=C1C2=CSC(=N2)CCl)[N+](=O)[O-] 2 TCMID_I_40896 itcm_i_26594 26595 d-threo-guaiacyl glycerol 8-β-d-glucopyranoside 2817262 CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_9022 | TCMID_I_9023 itcm_i_26595 26596 rubiawallin c 2870897 COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O 2 TCMID_I_19011 itcm_i_26596 26597 bornyl vanillate 2946267 CC1(C2CCC1(C(C2)OC(=O)C3=CC(=C(C=C3)O)OC)C)C CC1(C2CCC1(C(C2)OC(=O)C3=CC(=C(C=C3)O)OC)C)C 1 TCMID_I_35730 itcm_i_26597 26598 bruceoside,e 3000803 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O 0 TCMID_I_28969 itcm_i_26598 26599 spicataside 3001477 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 5 TCMID_I_20142 itcm_i_26599 26600 16β,17-dihydroxy-ent-kauran-19-al 3001696 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)C)C=O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)C)C=O 0 TCMID_I_5927 itcm_i_26600 26601 lantanolicacid 3003153 C[C@@]12CC[C@@H]3[C@@]4([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CC[C@@](C3(C)C)(OC4)O C[C@@]12CC[C@@H]3[C@@]4([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CC[C@@](C3(C)C)(OC4)O 0 TCMID_I_12488 itcm_i_26601 26602 lindenolide g 3005471 C/C(=C/1\[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C(=O)OC C/C(=C/1\[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C(=O)OC 0 TCMID_I_12858 itcm_i_26602 26603 quinquangulin 3008110 CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C CC1=CC(=O)C2=C(O1)C=C3C(=C(C=C(C3=C2O)O)OC)C 3 TCMID_I_18429 itcm_i_26603 26604 thailandiol 3008858 C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C 0 TCMID_I_21217 itcm_i_26604 26605 gardenolicacid a 3008859 C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C 0 TCMID_I_8228 itcm_i_26605 26606 quadrangularicacid e 3008860 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)C)C 0 TCMID_I_18280 itcm_i_26606 26607 dieckol 3008868 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O 6 TCMID_I_5483 itcm_i_26607 26608 6,7-epoxybisabola-2,11-diene 3009224 CC(=CCCC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C)C CC(=CCCC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C)C 0 TCMID_I_7056 | TCMID_I_14595 itcm_i_26608 26609 dihydrocuspidiol 3009277 CC(CCOC1=CC=C(C=C1)CCCO)CO CC(CCOC1=CC=C(C=C1)CCCO)CO 1 TCMID_I_5577 itcm_i_26609 26610 4'-(3''-methylbut-2''-enyloxy)-3-phenylpropanol 3009279 CC(=CCOC1=CC=C(C=C1)CCCO)C CC(=CCOC1=CC=C(C=C1)CCCO)C 1 TCMID_I_14175 itcm_i_26610 26611 6β-benzoyl-7β-hydroxyvouacapen-5α-ol 3009285 C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C 2 TCMID_I_2244 itcm_i_26611 26612 abruquinone g 3009615 COC1=C(C(=C2C(=C1)[C@@H]([C@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC COC1=C(C(=C2C(=C1)[C@@H]([C@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)OC)OC 2 TCMID_I_26 itcm_i_26612 26613 ent-8,9-seco-7α-hydroxy-11-acetoxykaura-8(14),16-dien-9,15-dione 3010861 CC(=O)O[C@H]1C[C@@H]2C=C([C@@H](C[C@H]3[C@](C1=O)(CCCC3(C)C)C)O)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C=C([C@@H](C[C@H]3[C@](C1=O)(CCCC3(C)C)C)O)C(=O)C2=C 0 TCMID_I_19602 itcm_i_26613 26614 palmarumycin jc1 3010883 C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@H](C6=C4C=CC=C6O)O)OC3=CC=C2 C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@H](C6=C4C=CC=C6O)O)OC3=CC=C2 3 TCMID_I_16542 itcm_i_26614 26615 (+)-1-hydroxy-2,6-bis-epi-pinoresinol 3010925 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O 2 TCMID_I_9853 itcm_i_26615 26616 oleanolic,,acid 3010929 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 TCMID_I_28813 | TCMID_I_29875 itcm_i_26616 26617 prinsepiol 3010931 COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O 2 TCMID_I_17847 itcm_i_26617 26618 lakoochin a 3012524 CC(=CCC1=C(C(=C(C=C1OC)OC)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C CC(=CCC1=C(C(=C(C=C1OC)OC)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C 3 TCMID_I_12448 itcm_i_26618 26619 calolongicacid 3012918 CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@@H](O3)C)C)C=CC(O2)(C)C CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@@H](O3)C)C)C=CC(O2)(C)C 1 TCMID_I_2988 itcm_i_26619 26620 β-thu-jene 3013329 CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](O2)(CO)C#C.C1CN(C(=O)NC1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](O2)(CO)C#C.C1CN(C(=O)NC1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O 2 TCMID_I_32952 itcm_i_26620 26621 capituloside 3013844 C1=CC(=C(C=C1C2C(O[C@H]3C(O2)C(C([C@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1C2C(O[C@H]3C(O2)C(C([C@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O 2 TCMID_I_32953 itcm_i_26621 26622 catalpalactone 3014018 CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)C 1 SMIT14603 TCMID_I_3305 itcm_i_26622 26623 bis(2-methylheptyl)phthalate 3014118 CCCCCC(C)CC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC(C)CCCCC CCCCCC(C)CC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC(C)CCCCC 1 TCMID_I_32954 itcm_i_26623 26624 3-hexal 3015979 CCCC(CC=O)SC CCCC(CC=O)SC 0 TCMID_I_38968 itcm_i_26624 26625 zingerol 3016110 CC(CCC1=CC(=C(C=C1)O)OC)O CC(CCC1=CC(=C(C=C1)O)OC)O 1 TCMID_I_29514 itcm_i_26625 26626 1-(4-methoxyphenyl)-1,2-propanediol 3016654 CC(C(C1=CC=C(C=C1)OC)O)O CC(C(C1=CC=C(C=C1)OC)O)O 1 TCMID_I_40897 itcm_i_26626 26627 3-methylcyclotridecan-1-one 3017257 CC1CCCCCCCCCCC(=O)C1 CC1CCCCCCCCCCC(=O)C1 0 SMIT16578 TCMID_I_14269 itcm_i_26627 26628 thellungianol 3025956 CCCCC1(CC(C(C(C1)O)O)O)O CCCCC1(CC(C(C(C1)O)O)O)O 0 TCMID_I_21293 itcm_i_26628 26629 δ-hydroxylysine 3032849 C(C[C@@H](C(=O)O)N)[C@H](CN)O C(C[C@@H](C(=O)O)N)[C@H](CN)O 0 TCMID_I_10356 itcm_i_26629 26630 rorifone 3033049 CS(=O)(=O)CCCCCCCCCC#N CS(=O)(=O)CCCCCCCCCC#N 0 TCMID_I_18894 itcm_i_26630 26631 ra-vii 3034401 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C 3 TCMID_I_30257 itcm_i_26631 26632 igvine 1357-76-2 3035320 C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8 C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8 1 SMIT00156 TCMID_I_10960 itcm_i_26632 26633 clausine d 3035740 CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C 3 TCMID_I_3794 itcm_i_26633 26634 cajucarinolide 3035811 CC1CCC2C(C13CC(OC3=O)C4=CC(OC4=O)O)CC(=O)C=C2C CC1CCC2C(C13CC(OC3=O)C4=CC(OC4=O)O)CC(=O)C=C2C 0 TCMID_I_2933 itcm_i_26634 26635 cyclocarioside a 3036134 C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C(C(CC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)COC(=O)C)O)O)C)C)[C@@]6(C2C(CC6)[C@@]7(CCC(O7)C(C)(C)O)C)C)O)O)O C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C(C(CC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)COC(=O)C)O)O)C)C)[C@@]6(C2C(CC6)[C@@]7(CCC(O7)C(C)(C)O)C)C)O)O)O 0 TCMID_I_4481 itcm_i_26635 26636 methoxymecambridine 3037001 COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC COC1=C(C(=C2CC3C4=C(CCN3CC2=C1)C(=C5C(=C4OC)OCO5)OC)CO)OC 2 TCMID_I_13987 itcm_i_26636 26637 hederasaponin c 3037108 CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O 0 TCMID_I_9274 itcm_i_26637 26638 payntheine 3037629 CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC 2 TCMID_I_16723 itcm_i_26638 26639 agavasaponin h 3041805 CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O 0 TCMID_I_713 itcm_i_26639 26640 stigmast-5-en-3β-ol-7-one 3042150 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C)C(C)C 1 TCMID_I_35816 itcm_i_26640 26641 2,6,10,14-tetramethyl hexadecane 3042238 C[C@H]1CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O C[C@H]1CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O 0 TCMID_I_24681 itcm_i_26641 26642 neotigogenin-3-o-β-d-glucopyranosyl(1→2)-β-d-glucopyranosyl(1→4)-β-d-galactopyrano-side 3043599 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_15455 itcm_i_26642 26643 3,8-Dihydroxy-4,6,7-trimethoxyisoflavone 3044875 COC1=C(C=C(C=C1)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)O)O COC1=C(C=C(C=C1)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)O)O 3 TCMID_I_40898 itcm_i_26643 26644 p-hydroxybenzylalcohol 3070904 CC(C(C1=CC=C(C=C1)O)O)NCC2COC3=CC=CC=C3O2.Cl CC(C(C1=CC=C(C=C1)O)O)NCC2COC3=CC=CC=C3O2.Cl 2 TCMID_I_32961 itcm_i_26644 26645 oxindole-3-acetic acid 3080590 C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O 1 TCMID_I_43112 itcm_i_26645 26646 betulafolientriol 3080633 CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C 0 TCMID_I_2328 itcm_i_26646 26647 5-methylcoumarin-4-gentiobioside 3080987 CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 2 TCMID_I_14249 itcm_i_26647 26648 16-acetoxy-7α-methoxyroyleanone 3080988 CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2OC)(C)C)C)O CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2OC)(C)C)C)O 0 TCMID_I_256 | TCMID_I_30572 itcm_i_26648 26649 rupestonicacid 3081082 C[C@H]1CC[C@@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O C[C@H]1CC[C@@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O 0 TCMID_I_19053 | TCMID_I_25354 itcm_i_26649 26650 amg-1 3081220 C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O 3 TCMID_I_1039 itcm_i_26650 26651 papyriogenin a 3081523 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C 0 TCMID_I_16623 | TCMID_I_30030 itcm_i_26651 26652 papyriogenin c 3081568 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O 0 TCMID_I_16625 itcm_i_26652 26653 goreishic,acid,i 3081756 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2=C1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2=C1C)C)C(=O)O 0 TCMID_I_29402 itcm_i_26653 26654 yunxamine 3081887 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O)OC(=O)C 3 TCMID_I_32258 | TCMID_I_22934 itcm_i_26654 26655 taxol d 3081898 CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_20798 itcm_i_26655 26656 canbinolicacid 3081990 CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O 2 SMIT19124 TCMID_I_3083 | TCMID_I_30728 itcm_i_26656 26657 delta7-stigmastenone-3 3082125 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 TCMID_I_23326 itcm_i_26657 26658 (2r,3r)-2',3,5,7-tetrahydroxyflavanone 3082330 C1=CC=C(C(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC=C(C(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_21092 itcm_i_26658 26659 d-rhodoicacid 3082376 C[C@H](C(=O)O)NCCS(=O)(=O)O C[C@H](C(=O)O)NCCS(=O)(=O)O 0 TCMID_I_18783 itcm_i_26659 26660 2-(4-hydroxyphenyl)-1-nitroethane 3082465 C1=CC(=CC=C1CC[N+](=O)[O-])O C1=CC(=CC=C1CC[N+](=O)[O-])O 1 TCMID_I_10628 itcm_i_26660 26661 (?)-caryachine 3082467 CN1[C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)O)OC)OCO4 CN1[C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)O)OC)OCO4 2 TCMID_I_3238 | TCMID_I_11305 itcm_i_26661 26662 3β-hydroxyserrat-14-en-21α-yl acetate 3082493 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)(CC3=CC[C@H]2C1(C)C)C)C CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)(CC3=CC[C@H]2C1(C)C)C)C 0 TCMID_I_10703 | TCMID_I_19754 itcm_i_26662 26663 cycleanorine 3082494 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)O3)C=C5)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)O3)C=C5)OC)OC 4 TCMID_I_27569 itcm_i_26663 26664 uralenolide 3082612 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@]6(C[C@@H]([C@@]5(CC[C@]43C)C)OC6=O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@]6(C[C@@H]([C@@]5(CC[C@]43C)C)OC6=O)C)C)(C)CO)O 0 TCMID_I_40899 itcm_i_26664 26665 argutone 3082639 CCOCC1=C(C(=O)C(=CO1)O)O CCOCC1=C(C(=O)C(=CO1)O)O 1 TCMID_I_1678 itcm_i_26665 26666 saroaspidin b 3082647 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)C)O CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)C)O 1 SMIT17594 TCMID_I_19368 itcm_i_26666 26667 baishouwubenzophenone 3082748 CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O 2 TCMID_I_2115 itcm_i_26667 26668 3,8-dihydroxy-4-methoxy-2-oxo-2h-1-benzo-pyran-5-carboxylicacid 3083044 COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O 2 TCMID_I_5993 | TCMID_I_25892 itcm_i_26668 26669 yiyeliangwanoside i 3083228 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)OC(=O)C)O)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)OC(=O)C)O)C)C)[C@H]4CC(CC5)(C)C(=O)O)C)CO)O)O)O)O 0 TCMID_I_22899 itcm_i_26669 26670 periandradulcin a 3083240 CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C6CCC7C8=CC(CC(C8(CCC7(C6(CCC5C4(C)C)C)C)C)OC(=O)C9=CC(=C(C(=C9)OC)O)OC)(C)CO)C=O)C(=O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C6CCC7C8=CC(CC(C8(CCC7(C6(CCC5C4(C)C)C)C)C)OC(=O)C9=CC(=C(C(=C9)OC)O)OC)(C)CO)C=O)C(=O)O)O)O)O)O)O)O)O 1 TCMID_I_16905 itcm_i_26670 26671 lantanose b 3083407 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O 0 TCMID_I_12490 itcm_i_26671 26672 sophoraflavoside iv 3083427 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(CO9)O)O)OC1C(C(C(OC1O)CO)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(CO9)O)O)OC1C(C(C(OC1O)CO)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT17758 TCMID_I_20076 itcm_i_26672 26673 rhizonicacid 3083580 CC1=CC(=C(C(=C1C(=O)O)O)C)OC CC1=CC(=C(C(=C1C(=O)O)O)C)OC 1 TCMID_I_18764 | TCMID_I_38790 itcm_i_26673 26674 pongapin 3083586 COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5 COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5 4 TCMID_I_17700 itcm_i_26674 26675 bufotenidine 3083591 C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-] C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-] 2 TCMID_I_2725 itcm_i_26675 26676 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione 3083632 CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C 0 TCMID_I_21183 itcm_i_26676 26677 acetate hexacosanol 3083648 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C 0 TCMID_I_34890 itcm_i_26677 26678 2-4'-imidazlylethanol 3083655 C1=C(NC=N1)CCO C1=C(NC=N1)CCO 1 TCMID_I_31305 itcm_i_26678 26679 N-benzoyl tyramine methyl ether 3083797 COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2 COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2 2 TCMID_I_40170 itcm_i_26679 26680 dehydrodeguelin 3083803 CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C 3 SMIT14946 TCMID_I_4897 itcm_i_26680 26681 1-allyl-2,4-dimethoxybenzene 3083821 COC1=CC(=C(C=C1)CC=C)OC COC1=CC(=C(C=C1)CC=C)OC 1 TCMID_I_945 itcm_i_26681 26682 mansonone d 3083888 CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)C 1 TCMID_I_13507 itcm_i_26682 26683 stebisimine 3083913 COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1 COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1 4 TCMID_I_20267 itcm_i_26683 26684 6-O-galloylarbutin 3083924 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 TCMID_I_38107 itcm_i_26684 26685 (+)-undulatine 3083985 CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H]6[C@H]1O6 CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H]6[C@H]1O6 1 TCMID_I_22213 itcm_i_26685 26686 sativol 3084009 COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O 4 SMIT01610 TCMID_I_19380 itcm_i_26686 26687 (+)-paulownin 3084131 C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 2 TCMID_I_32965 | TCMID_I_16722 itcm_i_26687 26688 Dehydrodicentrine 3084326 CN1CCC2=CC3=C(C4=C5C=C(C(=CC5=CC1=C24)OC)OC)OCO3 CN1CCC2=CC3=C(C4=C5C=C(C(=CC5=CC1=C24)OC)OC)OCO3 3 TCMID_I_35114 itcm_i_26688 26689 homodihydrocapsaicin 3084336 CC(C)CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 TCMID_I_9602 itcm_i_26689 26690 canbichromenicacid 3084339 CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O 1 TCMID_I_3078 | TCMID_I_30727 itcm_i_26690 26691 sorbifolin 3084390 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O 3 TCMID_I_20087 itcm_i_26691 26692 thalactamine 3084401 CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC 2 TCMID_I_32967 itcm_i_26692 26693 6-isopentenyloxyisobergapten 3084412 CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C 3 TCMID_I_11586 itcm_i_26693 26694 thalphine 3084484 CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC 5 TCMID_I_21251 itcm_i_26694 26695 eryphrinine 3084503 CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC5=C(C=C34)OCO5)O)C=C1 CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC5=C(C=C34)OCO5)O)C=C1 1 TCMID_I_7307 itcm_i_26695 26696 3-O-β-D-glucopyranosyl-hederagenin-28-O-β-D-glucopyranosyl ester 3084573 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 TCMID_I_39346 itcm_i_26696 26697 isoamoenylin 3084744 COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)O COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)O 2 TCMID_I_11213 itcm_i_26697 26698 triacontanyl acetate 3084839 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C 0 TCMID_I_21527 itcm_i_26698 26699 6-methoxygossypol 3085061 CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O 4 SMIT16504 TCMID_I_13937 itcm_i_26699 26700 hexacosyl stearate 3085149 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC 0 TCMID_I_9483 itcm_i_26700 26701 diuvaretin 3085222 COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O 4 TCMID_I_6527 itcm_i_26701 26702 yejuhua lactone 3085251 CC1=CCC2C1[C@@H]3C(C[C@H]([C@@]2(C)O)OC(=O)C)C4(CC56C=CC4(C5[C@@H]7C(CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 CC1=CCC2C1[C@@H]3C(C[C@H]([C@@]2(C)O)OC(=O)C)C4(CC56C=CC4(C5[C@@H]7C(CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 0 SMIT15702 TCMID_I_32969 itcm_i_26702 26703 ophiocarpinen-oxide 3085347 COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC 2 TCMID_I_16119 itcm_i_26703 26704 Notholaenic acid 3085829 COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)OC)O)C(=O)O 2 TCMID_I_35802 itcm_i_26704 26705 mulberrofuran f 3086294 CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C(=C(C=C8)O)CC=C(C)C)O CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C(=C(C=C8)O)CC=C(C)C)O 5 TCMID_I_15035 itcm_i_26705 26706 majucin 3086559 C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O 0 TCMID_I_13402 itcm_i_26706 26707 Alkyl esters 3086565 CCCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC CCCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC 0 TCMID_I_32971 itcm_i_26707 26708 rabdoternin b 3086623 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)O)C 0 TCMID_I_18487 itcm_i_26708 26709 kingianoside a 3086663 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(C(=O)CC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(C(=O)CC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_27239 itcm_i_26709 26710 kingianoside c 3086664 C[C@H]1C2C(CC3[C@@]2(C(=O)CC4C3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1C2C(CC3[C@@]2(C(=O)CC4C3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_27238 itcm_i_26710 26711 kingianoside d 3086665 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC(=O)[C@]5(C(C4CC=C3C2)CC6C5[C@@H](C(O6)(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC(=O)[C@]5(C(C4CC=C3C2)CC6C5[C@@H](C(O6)(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_27237 itcm_i_26711 26712 leucopelargonidin 520-17-2 3286789 C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O 2 SMIT00794 TCMID_I_12712 itcm_i_26712 26713 Methyl ester wax 3423265 CCCCCCCCCCCCOS(=O)(=O)[O-].[+] CCCCCCCCCCCCOS(=O)(=O)[O-].[+] 0 TCMID_I_38349 itcm_i_26713 26714 2-hydroxy-3-methylcarbazole 3459141 CC1=CC2=C(C=C1O)NC3=CC=CC=C32 CC1=CC2=C(C=C1O)NC3=CC=CC=C32 3 TCMID_I_10477 itcm_i_26714 26715 γ2-solamarine 3479482 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)NC1 0 TCMID_I_20033 | TCMID_I_30081 itcm_i_26715 26716 3',4',7-trihydroxyflavanone 153-18-4 3496769 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O 2 SMIT00174 TCMID_I_40901 itcm_i_26716 26717 1-methoxy-2-methylanthraquinone 3534338 CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)OC CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)OC 2 SMIT16517 TCMID_I_13995 itcm_i_26717 26718 resin 3549392 C1=CC=C(C=C1)COC2=CC=C(C=C2)COC(=O)N3C=CN=C3 C1=CC=C(C=C1)COC2=CC=C(C=C2)COC(=O)N3C=CN=C3 3 TCMID_I_33005 itcm_i_26718 26719 angolensin 3584988 CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O 2 TCMID_I_1240 itcm_i_26719 26720 1-acetoxy-2,4-dihydroxy-n-heptadeca-16-ene 3624980 CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O 0 TCMID_I_166 itcm_i_26720 26721 as2s2 3627253 S=[As][As]=S S=[As][As]=S 0 TCMID_I_23342 itcm_i_26721 26722 Papain 3705436 C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O 1 TCMID_I_33009 itcm_i_26722 26723 purpureacin 2 3728292 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCC(CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_18201 itcm_i_26723 26724 compound 10 3749170 C1=CC=C(C=C1)C(CN)C2=CC=C(C=C2)Cl C1=CC=C(C=C1)C(CN)C2=CC=C(C=C2)Cl 2 TCMID_I_26492 itcm_i_26724 26725 peganol 3756584 C1CC2=NC3=CC=CC=C3C(N2C1)O C1CC2=NC3=CC=CC=C3C(N2C1)O 1 TCMID_I_16759 itcm_i_26725 26726 methylpropa 3776655 CC(C)C(=O)NC(=S)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br CC(C)C(=O)NC(=S)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br 3 TCMID_I_33010 itcm_i_26726 26727 tfh 3820316 C1=CC2=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C1N2)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F C1=CC2=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C1N2)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F 3 TCMID_I_32279 itcm_i_26727 26728 (r)-(+)-7-hydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2h-1-benzopyran-2-one 3873459 CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C 2 TCMID_I_10194 | TCMID_I_10195 itcm_i_26728 26729 3-aldehyde-6-methyl-2,4-dihydroxy-ethyl-benzoate 3940691 CCOC(=O)C1=C(C(=C(C=C1C)O)C=O)O CCOC(=O)C1=C(C(=C(C=C1C)O)C=O)O 1 TCMID_I_873 | TCMID_I_9187 itcm_i_26729 26730 1-acetoxy-2,4-dihydroxy-n-heptadeca-16-yne 3952079 CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O 0 TCMID_I_167 itcm_i_26730 26731 abyssinone iv 4063835 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C=C(C=C3)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C=C(C=C3)O)C 2 TCMID_I_52 itcm_i_26731 26732 isomahanimbine 4072580 CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C 3 TCMID_I_11517 | TCMID_I_31476 itcm_i_26732 26733 1-methyl-decylamine 4181541 CCCCCCCCCCNC CCCCCCCCCCNC 0 TCMID_I_35123 itcm_i_26733 26734 n- decanoate 4225619 CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C 0 TCMID_I_33888 itcm_i_26734 26735 2',5'-dimethoxyflavone 4231835 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=CC=CC=C3O2 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=CC=CC=C3O2 3 TCMID_I_6224 itcm_i_26735 26736 corchorosol a 4254782 CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O 0 TCMID_I_4037 itcm_i_26736 26737 thamnolic acid 4316933 CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC 2 TCMID_I_32055 itcm_i_26737 26738 1,4-nitrobenzoate 4419940 C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-] C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-] 1 TCMID_I_41699 itcm_i_26738 26739 ψ-rhodomyrtoxin 4445621 CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O 3 TCMID_I_18799 itcm_i_26739 26740 limonin,diosphenol 4457802 CC(C)CNC(=O)C=CC1=CC=C(C=C1)Cl CC(C)CNC(=O)C=CC1=CC=C(C=C1)Cl 1 TCMID_I_28827 itcm_i_26740 26741 cholinesterase 4460501 C[N+](C)(C)CCOC(=O)OC1=CC2=CC=CC=C2C=C1 C[N+](C)(C)CCOC(=O)OC1=CC2=CC=CC=C2C=C1 2 TCMID_I_24521 itcm_i_26741 26742 butyl-2-pyrrolidone-5-carboxylate 4460732 CCCCOC(=O)C1CCC(=O)N1 CCCCOC(=O)C1CCC(=O)N1 0 TCMID_I_33088 itcm_i_26742 26743 mexoticin 4465807 CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O 2 TCMID_I_14817 itcm_i_26743 26744 gamma-hydroxyarginine 4473082 C(C(CN=C(N)N)O)C(C(=O)O)N C(C(CN=C(N)N)O)C(C(=O)O)N 0 TCMID_I_31150 itcm_i_26744 26745 lupulinoside 4475723 C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O 1 TCMID_I_13101 itcm_i_26745 26746 alpha-(methylenecyclopropyl)glycine 4479247 C=C1CC1C(C(=O)O)N C=C1CC1C(C(=O)O)N 0 TCMID_I_29306 itcm_i_26746 26747 ophiopogonin c' 4483248 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 0 TCMID_I_16135 | TCMID_I_24455 itcm_i_26747 26748 avecin b2 4483252 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C 1 TCMID_I_2030 itcm_i_26748 26749 bornyl p-hydroxybenzoate 4593731 CC1(C2CCC1(C(C2)OC(=O)C3=CC=C(C=C3)O)C)C CC1(C2CCC1(C(C2)OC(=O)C3=CC=C(C=C3)O)C)C 1 TCMID_I_35729 itcm_i_26749 26750 dehydroshikimic acid 4635868 C1C(=CC(C(C1=O)O)O)C(=O)O C1C(=CC(C(C1=O)O)O)C(=O)O 0 SMIT19007 TCMID_I_25942 itcm_i_26750 26751 5-methoxy-2-methylbenzofuran 4639349 CC1=CC2=C(O1)C=CC(=C2)OC CC1=CC2=C(O1)C=CC(=C2)OC 2 TCMID_I_13996 | TCMID_I_31564 itcm_i_26751 26752 niloticin acetate 4680463 CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C 0 TCMID_I_15590 itcm_i_26752 26753 betain 4682572 C1=CC=C2C(=C1)C=C3C=CC=CC3=[N+]2CCCS(=O)(=O)[O-] C1=CC=C2C(=C1)C=C3C=CC=CC3=[N+]2CCCS(=O)(=O)[O-] 3 TCMID_I_23390 itcm_i_26753 26754 tribulusterin 4867627 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=C(C=CO4)CO C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=C(C=CO4)CO 4 TCMID_I_21532 | TCMID_I_39328 itcm_i_26754 26755 ringenin trimethyl ether 5003667 COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC 2 TCMID_I_15277 itcm_i_26755 26756 isoliquritigenin 5057077 C1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)O)O)O 2 TCMID_I_29962 | TCMID_I_21678 itcm_i_26756 26757 inflexarabdonin h 5088563 CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)OC(=O)C 0 TCMID_I_11046 itcm_i_26757 26758 trichorabdal f 5088906 CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O 0 TCMID_I_21552 itcm_i_26758 26759 phthalene dicarboxamide 5102564 C1=CC=C2C=C(C(=CC2=C1)C(=O)N)C(=O)N C1=CC=C2C=C(C(=CC2=C1)C(=O)N)C(=O)N 2 TCMID_I_33135 itcm_i_26759 26760 cheilanthifoline 5117621 COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O 2 SMIT14629 TCMID_I_3494 itcm_i_26760 26761 taraxicin 5241825 CC1=C2C(=CC3=C(C(=O)OC3C1)C)C(=CC2=O)C CC1=C2C(=CC3=C(C(=O)OC3C1)C)C(=CC2=O)C 0 TCMID_I_24884 | TCMID_I_29520 itcm_i_26761 26762 alstol 5242830 CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C 1 TCMID_I_998 itcm_i_26762 26763 aminoisobutyricacid 5245672 CC(C)(C(=O)[O-])[NH3+] CC(C)(C(=O)[O-])[NH3+] 0 TCMID_I_1055 itcm_i_26763 26764 Suberate 5249080 C(CCCC(=O)[O-])CCC(=O)[O-] C(CCCC(=O)[O-])CCC(=O)[O-] 0 TCMID_I_33160 itcm_i_26764 26765 2α,10α,13α,17-tetrahydroxy-9α-methyl-15-oxo-20-nor-kauran-19-oicacid(19,10)-lactone 5251859 CC12CCCC3(C1CCC45C3(CCC(C4)(C(C5=O)(CO)O)O)C)OC2=O CC12CCCC3(C1CCC45C3(CCC(C4)(C(C5=O)(CO)O)O)C)OC2=O 0 TCMID_I_21120 | TCMID_I_21121 itcm_i_26765 26766 3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1h-pyrrole-2,5-dione 5255246 CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)OCC=C(C)C 1 TCMID_I_11275 itcm_i_26766 26767 rabdoepigibberellolide 5256816 CC(=O)OC1CCC(C2C13COC(=O)C2(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C CC(=O)OC1CCC(C2C13COC(=O)C2(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C 0 TCMID_I_18445 itcm_i_26767 26768 (24r)-cycloartane-3beta,24,25-triol 5270670 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_27991 itcm_i_26768 26769 5'-methoxyyatein 5272813 COC1=CC(=CC2=C1OCO2)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC2=C1OCO2)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC 2 TCMID_I_14099 itcm_i_26769 26770 isopropyl cinmate 5273464 CC(C)OC(=O)/C=C/C1=CC=CC=C1 CC(C)OC(=O)/C=C/C1=CC=CC=C1 1 SMIT18490 TCMID_I_23990 itcm_i_26770 26771 trans-cinmamide 5273472 C1=CC=C(C=C1)/C=C/C(=O)N C1=CC=C(C=C1)/C=C/C(=O)N 1 TCMID_I_3694 itcm_i_26771 26772 fraxetin 574-84-5 5273569 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O 2 SMIT00211 TCMID_I_7941 itcm_i_26772 26773 4-methoxy-6-(11,12-methylenedioxydihydro-styryl)-2-pyrone 5273622 COC1=CC(=O)OC(=C1)CCC2=CC3=C(C=C2)OCO3 COC1=CC(=O)OC(=C1)CCC2=CC3=C(C=C2)OCO3 2 TCMID_I_14007 itcm_i_26773 26774 boehmen 5274624 COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC 4 TCMID_I_2527 itcm_i_26774 26775 alpha-acetyl-amyrin 5275228 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@H]1C)C)C 0 TCMID_I_30386 itcm_i_26775 26776 mansonrin a 5275542 CC1=CC2=C(C(=CC(=C2C(C)C)OC)C)OC1=O CC1=CC2=C(C(=CC(=C2C(C)C)OC)C)OC1=O 2 TCMID_I_13512 itcm_i_26776 26777 mansonrin c 5275543 CC1COC2=C(C(=O)OC3=C(C=CC1=C32)C)C CC1COC2=C(C(=O)OC3=C(C=CC1=C32)C)C 2 TCMID_I_13514 itcm_i_26777 26778 (+)- Catechin gallate table 5276454 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 TCMID_I_39025 | TCMID_I_26371 MOL006504 itcm_i_26778 26779 3-methoxy-7-methyljuglone 5276616 CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC 1 TCMID_I_14019 itcm_i_26779 26780 zeylanone 5276618 CC12C(CC3=C1C(=O)C4=C(C3=O)C=CC=C4O)C(=O)C5=C(C2=O)C=CC=C5O CC12C(CC3=C1C(=O)C4=C(C3=O)C=CC=C4O)C(=O)C5=C(C2=O)C=CC=C5O 2 TCMID_I_33165 itcm_i_26780 26781 mesuol 5277586 CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_13804 itcm_i_26781 26782 micromeline 5278450 CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C 3 TCMID_I_14832 itcm_i_26782 26783 1-sipoyl-beta-d-glucopyranoside 5280406 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_26498 itcm_i_26783 26784 rhodopsin 5280490 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C\C=O)\C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C\C=O)\C)/C 0 TCMID_I_23280 itcm_i_26784 26785 (Z)-Cinmyl alcohol 5280511 C1=CC=C(C=C1)/C=C\CO C1=CC=C(C=C1)/C=C\CO 1 TCMID_I_33174 MOL009776 itcm_i_26785 26786 coumaryl 5280535 C1=CC(=CC=C1/C=C/CO)O C1=CC(=CC=C1/C=C/CO)O 1 TCMID_I_33176 | TCMID_I_37945 | TCMID_I_26781 itcm_i_26786 26787 (Z, Z, Z)-8, 11, 14-Eicosatrienoic acid 5280581 CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O 0 TCMID_I_40912 MOL006202 itcm_i_26787 26788 methyl elaidate 5280590 CCCCCCCC/C=C/CCCCCCCC(=O)OC CCCCCCCC/C=C/CCCCCCCC(=O)OC 0 TCMID_I_34080 | TCMID_I_14622 MOL002875 itcm_i_26788 26789 rosin 5280656 C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT18749 TCMID_I_25002 | TCMID_I_40913 itcm_i_26789 26790 1,2-di-o-e-sipoyl-β-glucopyranose 5280665 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)O)O 2 TCMID_I_6508 | TCMID_I_26501 itcm_i_26790 26791 8-hydroxylilool 5280678 C/C(=C\CCC(C)(C=C)O)/CO C/C(=C\CCC(C)(C=C)O)/CO 0 TCMID_I_34778 itcm_i_26791 26792 ζ-carotene 5280788 CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C 0 SMIT19129 TCMID_I_3215 | TCMID_I_30749 itcm_i_26792 26793 β-zeacarotene 5280790 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C 0 TCMID_I_22957 itcm_i_26793 26794 chalcoringenin 5280960 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O 2 TCMID_I_3454 itcm_i_26794 26795 Bird pyrimidine 5281033 CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O 5 TCMID_I_37941 itcm_i_26795 26796 α-eleostearicacid 5281115 CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O 0 TCMID_I_6747 | TCMID_I_30942 itcm_i_26796 26797 15-tetracosenoic acid 5281120 CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O 0 TCMID_I_39783 itcm_i_26797 26798 dehydromatricaria ester 5281146 CC#CC#CC#C/C=C/C(=O)OC CC#CC#CC#C/C=C/C(=O)OC 0 SMIT14955 TCMID_I_4945 | TCMID_I_4946 itcm_i_26798 26799 wyerone acid 5281156 CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O 1 TCMID_I_22726 itcm_i_26799 26800 dianthalexine 5281158 C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2 C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2 3 TCMID_I_5365 | TCMID_I_30895 itcm_i_26800 26801 ethyl-2-methylbut-2-enoate 5281163 CCOC(=O)/C(=C/C)/C CCOC(=O)/C(=C/C)/C 0 TCMID_I_7462 | TCMID_I_33186 itcm_i_26801 26802 methyl,jasmote 5281166 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O 0 TCMID_I_27834 | TCMID_I_33187 | TCMID_I_30104 itcm_i_26802 26803 (1r,2r)-5'-hydroxyjasmonicacid 5'-o-β-d-glu-copyranoside 5281204 C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_10269 | TCMID_I_22062 itcm_i_26803 26804 abyssinone vi 5281219 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C 2 TCMID_I_54 itcm_i_26804 26805 cassaidine 5281266 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C 0 TCMID_I_3277 itcm_i_26805 26806 erythrophleguine 5281271 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C 0 TCMID_I_7342 | TCMID_I_25763 itcm_i_26806 26807 xenognosin a 5281296 COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O 2 TCMID_I_22766 | TCMID_I_33190 itcm_i_26807 26808 cucurbitacin f 25-acetate 5281323 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O 0 TCMID_I_4315 | TCMID_I_23305 itcm_i_26808 26809 lathodoratin 5281344 CCC1=COC2=CC(=CC(=C2C1=O)O)O CCC1=COC2=CC(=CC(=C2C1=O)O)O 2 TCMID_I_12537 itcm_i_26809 26810 mancinellin 5281378 CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C 0 TCMID_I_13469 itcm_i_26810 26811 strigol 5281396 CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C 0 SMIT17806 TCMID_I_20376 itcm_i_26811 26812 syptolepis factor k1 5281397 C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C 0 TCMID_I_20534 itcm_i_26812 26813 usambarrensine 5281413 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 5 TCMID_I_32182 | TCMID_I_22259 itcm_i_26813 26814 mammeisin 5281419 CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_13466 itcm_i_26814 26815 calaxin 5281431 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 SMIT14551 TCMID_I_2946 itcm_i_26815 26816 desacetyleupaserrin 5281439 C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C 0 TCMID_I_30869 itcm_i_26816 26817 eleganin 5281440 C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C 0 TCMID_I_6736 itcm_i_26817 26818 eupatundin 5281464 C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O 0 TCMID_I_7594 itcm_i_26818 26819 multisatin 5281487 C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C 0 TCMID_I_15066 | TCMID_I_30084 itcm_i_26819 26820 orizabin 5281491 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_16194 itcm_i_26820 26821 ovatifolin 5281492 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2 0 TCMID_I_16267 itcm_i_26821 26822 epi-tulipinolide 5281505 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 0 TCMID_I_32165 | TCMID_I_7029 itcm_i_26822 26823 viguiestin 5281510 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_22459 | TCMID_I_32199 itcm_i_26823 26824 juvenilehormone iii 5281523 C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C 0 TCMID_I_11985 | TCMID_I_25575 itcm_i_26824 26825 Santalol, cis,α- 5281531 C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO 0 TCMID_I_40925 | TCMID_I_23044 itcm_i_26825 26826 Santalol,E-cis,epi-β- 5281532 C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO 0 TCMID_I_40926 itcm_i_26826 26827 beta-sinensal 5281535 C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O 0 TCMID_I_25286 itcm_i_26827 26828 sirenin 5281536 C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO C/C(=C\CC[C@@]1([C@@H]2[C@H]1C=C(CC2)CO)C)/CO 0 SMIT17726 TCMID_I_19960 itcm_i_26828 26829 cinerinii 5281548 C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C 0 TCMID_I_3692 itcm_i_26829 26830 hypercalin b 5281562 CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C 1 TCMID_I_10880 itcm_i_26830 26831 (+)-kawain 5281565 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2 1 TCMID_I_26870 | TCMID_I_31399 | TCMID_I_12180 itcm_i_26831 26832 (+)-methysticin 5281567 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3 1 TCMID_I_26869 | TCMID_I_14812 itcm_i_26832 26833 polygonolide 5281570 CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C 2 TCMID_I_17634 itcm_i_26833 26834 yangonin 5281575 COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC 2 TCMID_I_22866 itcm_i_26834 26835 adouetinez 5281579 CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6 CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6 4 TCMID_I_651 | TCMID_I_26028 itcm_i_26835 26836 amphibine a 5281581 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C 3 TCMID_I_1080 itcm_i_26836 26837 mucronine a 5281592 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N/C=C\C2=CC(=C(C=C2)OC)C[C@@H](C(=O)N1)N(C)C)CC3=CC=CC=C3 2 TCMID_I_15012 itcm_i_26837 26838 scutianine f 5281596 CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC 3 TCMID_I_19579 itcm_i_26838 26839 agathisflavone 5281599 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O 6 TCMID_I_710 itcm_i_26839 26840 geraldone 5281618 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O 3 TCMID_I_8308 itcm_i_26840 26841 calophyllin b 5281624 CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C 3 TCMID_I_2989 | TCMID_I_31581 itcm_i_26841 26842 6-deoxyjacareubin 5281629 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C 3 TCMID_I_5183 itcm_i_26842 26843 1,6-dihydroxy-3,5-dimethoxyxanthone 5281630 COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3OC)O)O 3 TCMID_I_5840 itcm_i_26843 26844 gartanin 5281633 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C 3 TCMID_I_8234 itcm_i_26844 26845 isogentisin 5281640 COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O 3 TCMID_I_11433 itcm_i_26845 26846 1-isomangostin 5281641 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C 3 TCMID_I_11523 itcm_i_26846 26847 jacareubin 5281644 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C 3 TCMID_I_11805 itcm_i_26847 26848 lancerin 5281645 C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_12463 itcm_i_26848 26849 3-hydroxyblancoxanthone 5281646 CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C 3 TCMID_I_9856 | TCMID_I_31471 itcm_i_26849 26850 isoetin 5281649 C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O 3 TCMID_I_29071 itcm_i_26850 26851 mesuaxanthone a 5281651 COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O 3 TCMID_I_13801 itcm_i_26851 26852 mesuaxanthone b 5281652 C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O 3 TCMID_I_13802 | TCMID_I_29050 itcm_i_26852 26853 1,3,6-trihydroxy-8-methylxanthone 5281657 CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O 3 TCMID_I_21793 itcm_i_26853 26854 chrysograyanin 5281676 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O 3 TCMID_I_3611 | TCMID_I_25390 itcm_i_26854 26855 nigrifactin 5281688 C/C=C/C=C/C=C/C1=NCCCC1 C/C=C/C=C/C=C/C1=NCCCC1 0 TCMID_I_15562 itcm_i_26855 26856 robustaflavone 5281694 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O 6 TCMID_I_18849 itcm_i_26856 26857 tambulin 5281700 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O 3 TCMID_I_20649 itcm_i_26857 26858 astringin 5281712 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 2 TCMID_I_1951 itcm_i_26858 26859 chlorophorin 5281713 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C 2 TCMID_I_3567 itcm_i_26859 26860 isorhapontin 5281716 COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_11670 itcm_i_26860 26861 pinosylvin methyl ether 5281719 COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2 COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2 2 TCMID_I_17407 itcm_i_26861 26862 crotalaburnine 5281720 C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C 0 TCMID_I_4265 itcm_i_26862 26863 angularine 5281722 C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O 0 TCMID_I_1242 itcm_i_26863 26864 ε-viniferin 5281728 C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_22489 | TCMID_I_32202 itcm_i_26864 26865 caffeicacid phenethyl ester 5281787 C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O 2 TCMID_I_2890 | TCMID_I_33210 | TCMID_I_31779 itcm_i_26865 26866 prenyl caffeate 5281790 CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C 1 TCMID_I_17814 itcm_i_26866 26867 1,3,4,5-tetracaffeoylquinicacid 5281799 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O 4 TCMID_I_21018 | TCMID_I_32008 itcm_i_26867 26868 wedelolactone 524-12-9 5281813 COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O 4 SMIT00178 TCMID_I_22640 itcm_i_26868 26869 annuloline 5281816 COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC 3 TCMID_I_1342 itcm_i_26869 26870 futoquinol 28178-92-9 5281817 C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC 1 SMIT00030 TCMID_I_8039 itcm_i_26870 26871 arborinine 5281832 CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O 3 TCMID_I_1614 itcm_i_26871 26872 mallotoxin 5281847 CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O 3 TCMID_I_23148 | TCMID_I_18925 itcm_i_26872 26873 5-(heptadec-12z-enyl)resorcinol 5281859 CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCC/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_9387 | TCMID_I_31078 itcm_i_26873 26874 turricolol e 5281861 CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/CO)C 1 SMIT18115 TCMID_I_22126 itcm_i_26874 26875 randainol 5281866 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/CO)O 2 TCMID_I_31901 itcm_i_26875 26876 trans-caffeicaldehyde 5281871 C1=CC(=C(C=C1/C=C/C=O)O)O C1=CC(=C(C=C1/C=C/C=O)O)O 1 TCMID_I_2891 itcm_i_26876 26877 galangin-3-methylether 5281946 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 3 TCMID_I_36253 itcm_i_26877 26878 2'-hydroxybiochanin A 5282075 COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O 3 TCMID_I_33214 itcm_i_26878 26879 kaempferol-3-sophorotrioside 5282156 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 TCMID_I_12093 itcm_i_26879 26880 quercetin 3-(6-malonylglucoside) 5282159 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O 3 TCMID_I_26007 itcm_i_26880 26881 quercetin-3-sophorotrioside 5282167 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 TCMID_I_18383 itcm_i_26881 26882 (e,z,e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol 5282197 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C 0 SMIT19258 TCMID_I_31239 itcm_i_26882 26883 phyto 5282268 CC/C=C\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O CC/C=C\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O 0 TCMID_I_36169 itcm_i_26883 26884 .beta .-Tocoph erol 5282348 CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O 1 TCMID_I_37420 | TCMID_I_27230 itcm_i_26884 26885 δ-tocotrienol 5282350 CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O 1 TCMID_I_21401 | TCMID_I_27229 itcm_i_26885 26886 trans-4-decenoicacid 5282726 CCCCC/C=C/CCC(=O)O CCCCC/C=C/CCC(=O)O 0 TCMID_I_4843 itcm_i_26886 26887 gadoleicacid 5282767 CCCCCCCCCC/C=C\CCCCCCCC(=O)O CCCCCCCCCC/C=C\CCCCCCCC(=O)O 0 TCMID_I_8044 | TCMID_I_33219 itcm_i_26887 26888 5-hydroxy-hexacos-1-en-3-one 5282774 CCCCCCCCCCCCCCCC/C=C/CCCCCCCC(=O)O CCCCCCCCCCCCCCCC/C=C/CCCCCCCC(=O)O 0 TCMID_I_10158 itcm_i_26888 26889 alepresticacid 5282852 C1CC(C=C1)CCCCC(=O)O C1CC(C=C1)CCCCC(=O)O 0 TCMID_I_883 | TCMID_I_30466 itcm_i_26889 26890 aleprylicacid 5282853 C1CC(C=C1)CCCCCCC(=O)O C1CC(C=C1)CCCCCCC(=O)O 0 TCMID_I_885 | TCMID_I_25790 itcm_i_26890 26891 alepricacid 5282854 C1CC(C=C1)CCCCCCCCC(=O)O C1CC(C=C1)CCCCCCCCC(=O)O 0 TCMID_I_884 | TCMID_I_30464 itcm_i_26891 26892 2-oxohexadecanoicacid 5282996 CCCCCCCCCCCCCCC(=O)C(=O)O CCCCCCCCCCCCCCC(=O)C(=O)O 0 TCMID_I_16334 itcm_i_26892 26893 11-Hexadecanoic acid 5283003 CCCCCC(=O)CCCCCCCCCC(=O)O CCCCCC(=O)CCCCCCCCCC(=O)O 0 TCMID_I_36042 itcm_i_26893 26894 (z,z)-1-acetoxy-2-hydroxy-4-oxo-heneicosa-12,15-diene 5283266 CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(COC(=O)C)O CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(COC(=O)C)O 0 TCMID_I_233 itcm_i_26894 26895 (Z, Z)-3,13- octadecadien-1-ol 5283296 CCCC/C=C\CCCCCCCC/C=C\CCO CCCC/C=C\CCCCCCCC/C=C\CCO 0 TCMID_I_42331 itcm_i_26895 26896 (E,E)-2-4-heptadiel 5283312 C(=C/C=O)\C=C\C=O C(=C/C=O)\C=C\C=O 0 TCMID_I_42643 itcm_i_26896 26897 3-heptel 5283317 CCC/C=C/CC=O CCC/C=C/CC=O 0 TCMID_I_9413 itcm_i_26897 26898 (E)-6-Nonel 5283338 CC/C=C/CCCCC=O CC/C=C/CCCCC=O 0 TCMID_I_39272 itcm_i_26898 26899 9,12-octadecadiel 26537-70-2 5283383 CCCCC/C=C/C/C=C/CCCCCCCC=O CCCCC/C=C/C/C=C/CCCCCCCC=O 0 SMIT00858 TCMID_I_15928 itcm_i_26899 26900 ubiquinone 8 5283546 CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 0 TCMID_I_22155 itcm_i_26900 26901 β-hyodeoxycholicacid 5283822 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_10868 | TCMID_I_31292 itcm_i_26901 26902 allochenodeoxycholicacid 5283827 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_929 | TCMID_I_25732 itcm_i_26902 26903 5β-bufol sulfate 5284194 C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_2720 itcm_i_26903 26904 Pakistan can β- ethylenically 5284443 CNC[C@@H](C1=CC(=CC=C1)O)O.Cl CNC[C@@H](C1=CC(=CC=C1)O)O.Cl 1 TCMID_I_39526 itcm_i_26904 26905 polysorbate-80 5284448 CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO 0 TCMID_I_24502 itcm_i_26905 26906 t2toxin 5284461 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C 0 TCMID_I_22054 itcm_i_26906 26907 Flavanols 5284506 CN(C)C1=CC=C(C=C1)/C=C/C=O CN(C)C1=CC=C(C=C1)/C=C/C=O 1 TCMID_I_35484 itcm_i_26907 26908 alpha-acetyldigitoxin 5284512 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O 0 TCMID_I_26101 itcm_i_26908 26909 3'-hydroxydaidzein 5284648 C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O 3 TCMID_I_36761 itcm_i_26909 26910 ringenin- 7- O- β- D- neohesperidoside 5284651 C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 TCMID_I_35761 itcm_i_26910 26911 Ali diol 5287668 C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O 0 TCMID_I_39580 itcm_i_26911 26912 Flavopiridol 5287969 CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O 3 TCMID_I_33230 itcm_i_26912 26913 3,7-dimethyl-(S)-1,6-octadien 5288149 CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O 0 TCMID_I_43151 itcm_i_26913 26914 luteolin-7-O-β-D-glucopyranoside 26811-41-6 5291488 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O 3 SMIT00004 TCMID_I_33832 | TCMID_I_35936 itcm_i_26914 26915 glycyrrhetinicacid 5311038 C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O 0 TCMID_I_8840 itcm_i_26915 26916 cytochalasin B 5311281 C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O 1 TCMID_I_33237 itcm_i_26916 26917 trypsin 5311489 CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O 3 TCMID_I_23222 itcm_i_26917 26918 2,4,6,8-tetramethyldecanoic acid 5312348 CCC(C)CC(C)CC(C)CC(C)C(=O)O CCC(C)CC(C)CC(C)CC(C)C(=O)O 0 TCMID_I_21178 | TCMID_I_32049 itcm_i_26918 26919 cis-4-decenoicacid 5312351 CCCCC/C=C\CCC(=O)O CCCCC/C=C\CCC(=O)O 0 TCMID_I_4842 | TCMID_I_25958 itcm_i_26919 26920 decadienoicacid 5312361 C/C=C/CC/C=C/CCC(=O)O C/C=C/CC/C=C/CCC(=O)O 0 TCMID_I_4818 itcm_i_26920 26921 Z-7-Tetradecenoic acid 5312401 CCCCCC/C=C\CCCCCC(=O)O CCCCCC/C=C\CCCCCC(=O)O 0 TCMID_I_38858 itcm_i_26921 26922 9,12-octadecadienoic,acid 5312481 CCCCCCCC/C=C/C/C=C/CCCCC(=O)O CCCCCCCC/C=C/C/C=C/CCCCC(=O)O 0 TCMID_I_29929 itcm_i_26922 26923 7 ,10,13-Eicosatrienoic acid 5312532 CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O 0 TCMID_I_40954 itcm_i_26923 26924 10-Hydroxy-2-decenoic acid 5312738 C(CCC/C=C/C(=O)O)CCCO C(CCC/C=C/C(=O)O)CCCO 0 TCMID_I_9966 | TCMID_I_31177 | TCMID_I_35753 itcm_i_26924 26925 10-hydroxy-2Z-decenoic acid 5312740 C(CCC/C=C\C(=O)O)CCCO C(CCC/C=C\C(=O)O)CCCO 0 TCMID_I_9965 itcm_i_26925 26926 omega-cis-hydroxy-delta2-decenoic acid 5312803 C[C@@H](CCCCC/C=C/C(=O)O)O C[C@@H](CCCCC/C=C/C(=O)O)O 0 TCMID_I_31176 itcm_i_26926 26927 8-hydroxy-(9e)-octadecenoic,acid 5312844 CCCCCCCC/C=C\[C@@H](CCCCCCC(=O)O)O CCCCCCCC/C=C\[C@@H](CCCCCCC(=O)O)O 0 TCMID_I_28297 | TCMID_I_28427 itcm_i_26927 26928 10-hydroxy-(8e)-octadecenoic,acid 5312845 CCCCCCC/C=C/[C@@H](CCCCCCCC(=O)O)O CCCCCCC/C=C/[C@@H](CCCCCCCC(=O)O)O 0 TCMID_I_28400 | TCMID_I_29325 itcm_i_26928 26929 9-d-hydroxy-cis-12-octadecenoic acid 5312848 CCCCC/C=C\CC[C@@H](CCCCCCCC(=O)O)O CCCCC/C=C\CC[C@@H](CCCCCCCC(=O)O)O 0 TCMID_I_31242 itcm_i_26929 26930 nothosmyrnol 5314067 C/C=C/C1=C(C=C(C=C1)OC)OC C/C=C/C1=C(C=C(C=C1)OC)OC 1 SMIT19396 TCMID_I_31729 itcm_i_26930 26931 (2r,3r)-obtusafuran 5314231 C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3 C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3 2 TCMID_I_28465 | TCMID_I_42072 itcm_i_26931 26932 abamagenin 5315111 CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5([C@@H](C[C@@H](C6)O)O)C)C)C CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5([C@@H](C[C@@H](C6)O)O)C)C)C 0 TCMID_I_1 itcm_i_26932 26933 ugonin b 5315114 CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC2)C CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC2)C 3 TCMID_I_22159 itcm_i_26933 26934 ugonin c 5315115 CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)OC)C4=CC=C(C=C4)O)O)(C)C CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)OC)C4=CC=C(C=C4)O)O)(C)C 3 TCMID_I_22160 itcm_i_26934 26935 ugonin d 5315116 CC1C(C2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=C(C=C4)O)O)(C)C CC1C(C2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=C(C=C4)O)O)(C)C 2 TCMID_I_22161 itcm_i_26935 26936 uliginosin a 5315117 CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O 1 TCMID_I_22174 itcm_i_26936 26937 1-undecylenyl-3,4-methylenedioxybenzene 5315124 CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 CCCCCCCCCCCC1=CC2=C(C=C1)OCO2 1 TCMID_I_22211 itcm_i_26937 26938 uralenin 5315125 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 3 SMIT18135 TCMID_I_22223 itcm_i_26938 26939 ursa-12-ene-11-one-3-ol octocosate 5315133 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4[C@]3(CCC5(C4C([C@@H](CC5)C)C)C)C)C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4[C@]3(CCC5(C4C([C@@H](CC5)C)C)C)C)C)C 0 TCMID_I_22246 itcm_i_26939 26940 uvaribonol e 5315148 CC(=O)O[C@@H]1C(C=C[C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)OCCO)OC(=O)C CC(=O)O[C@@H]1C(C=C[C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)OCCO)OC(=O)C 1 TCMID_I_22278 itcm_i_26940 26941 uvaribonol f 5315149 CC(=O)O[C@@H]1C(C=C[C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C CC(=O)O[C@@H]1C(C=C[C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C 1 TCMID_I_22279 itcm_i_26941 26942 uvaribonol g 5315150 CC(=O)OC[C@@]1([C@H](C=CC([C@H]1O)OC(=O)C)OC(=O)C2=CC=CC=C2)O CC(=O)OC[C@@]1([C@H](C=CC([C@H]1O)OC(=O)C)OC(=O)C2=CC=CC=C2)O 1 TCMID_I_22280 itcm_i_26942 26943 vachellin 5315155 C/C/1=C/NC(=O)N/C=C\C(=O)NNC1=O C/C/1=C/NC(=O)N/C=C\C(=O)NNC1=O 0 TCMID_I_22291 itcm_i_26943 26944 valeriae alkaloid a 5315160 CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O.[Cl-] CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O.[Cl-] 2 TCMID_I_32189 itcm_i_26944 26945 valeriae alkaloid b 5315161 CC1CCC2=C1C=[N+](C=C2CO)CCC3=CC=C(C=C3)O.[Cl-] CC1CCC2=C1C=[N+](C=C2CO)CCC3=CC=C(C=C3)O.[Cl-] 2 TCMID_I_22301 itcm_i_26945 26946 l-valine-l-valine anhydride 5315167 CC(C)C(C(=O)OC(=O)C(C(C)C)N)N CC(C)C(C(=O)OC(=O)C(C(C)C)N)N 0 SMIT18152 TCMID_I_22309 itcm_i_26946 26947 vanilloyl calleryanin 5315170 COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_22324 itcm_i_26947 26948 10-acetoxytaxine b 5315177 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C 1 TCMID_I_285 itcm_i_26948 26949 isogentialutine 5315179 CC1C(CC2=C1C=NC=C2)O CC1C(CC2=C1C=NC=C2)O 1 TCMID_I_11432 | TCMID_I_24186 | TCMID_I_8290 itcm_i_26949 26950 veratriloside c 5315183 COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 TCMID_I_22371 itcm_i_26950 26951 veratriloside d 5315184 COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 TCMID_I_22372 itcm_i_26951 26952 vertia flavone 5315202 COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O 3 TCMID_I_22410 itcm_i_26952 26953 verticillatine 5315203 CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O.[Cl-] CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O.[Cl-] 2 TCMID_I_22411 itcm_i_26953 26954 verussustilbene 5315205 COC1=C(C=CC(=C1O)/C=C/C2=CC(=CC(=C2)O)O)O COC1=C(C=CC(=C1O)/C=C/C2=CC(=CC(=C2)O)O)O 2 TCMID_I_22418 itcm_i_26954 26955 vincadioline 5315217 CC[C@]1(CN2CCC3=C([C@](CC(C2)C1O)(C4=C(C=C5C(=C4)[C@]67CCN8C6C(C=CC8)([C@H]([C@@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O CC[C@]1(CN2CCC3=C([C@](CC(C2)C1O)(C4=C(C=C5C(=C4)[C@]67CCN8C6C(C=CC8)([C@H]([C@@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O 3 TCMID_I_22472 itcm_i_26955 26956 ε-iso-viniferin 5315232 C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_22492 itcm_i_26956 26957 (+)-ε-viniferin 5315233 C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_22490 itcm_i_26957 26958 (?)-ε-viniferin 5315235 C1=CC(=CC=C1/C=C/C2=C3[C@@H](C(OC3=CC(=C2)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O C1=CC(=CC=C1/C=C/C2=C3[C@@H](C(OC3=CC(=C2)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O 4 TCMID_I_22491 itcm_i_26958 26959 virensic acid 5315245 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O 2 TCMID_I_32208 itcm_i_26959 26960 (+-)-virolongin 5315248 C/C=C/C1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC)OC)OC C/C=C/C1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC)OC)OC 2 TCMID_I_32211 itcm_i_26960 26961 visamminol 492-52-4 5315249 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O 2 SMIT00841 TCMID_I_22514 itcm_i_26961 26962 betulafolienetetraol 5315256 CC(=CCCC(C)([C@]1(CCC2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)O)C CC(=CCCC(C)([C@]1(CCC2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)O)C 0 TCMID_I_30654 itcm_i_26962 26963 vitisinol 5315268 C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@]4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@]4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O 4 TCMID_I_22573 itcm_i_26963 26964 walsurol 5315283 CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CCC3C(=C)CCC(C3(C)C)O)O CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CCC3C(=C)CCC(C3(C)C)O)O 1 TCMID_I_22615 itcm_i_26964 26965 wattoside d 5315297 C[C@H]1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O)C)OC1(CCCCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC C[C@H]1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O)C)OC1(CCCCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC 0 TCMID_I_22635 itcm_i_26965 26966 wattoside e 5315298 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 0 TCMID_I_22636 itcm_i_26966 26967 wilfordic acid 5315304 CC(CC1=C(C=CC=N1)C(=O)O)CC(=O)O CC(CC1=C(C=CC=N1)C(=O)O)CC(=O)O 1 SMIT19548 TCMID_I_32228 itcm_i_26967 26968 wilfordlongine 5315306 CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 SMIT18212 TCMID_I_22662 itcm_i_26968 26969 bf-4 5315307 CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O 2 TCMID_I_2339 itcm_i_26969 26970 bf-5 5315318 CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O 2 TCMID_I_2340 itcm_i_26970 26971 wistariasapogenol a 5315319 C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4C3(CCC5(C4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4C3(CCC5(C4C[C@@](CC5=O)(C)CO)C)C)C)(C)CO)O 0 SMIT18225 TCMID_I_22681 itcm_i_26971 26972 xilingsaponin b 5315343 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1 0 SMIT18238 TCMID_I_22780 itcm_i_26972 26973 7-xylosyl-10-deacetylbaccatin 5315356 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O 1 TCMID_I_32245 | TCMID_I_32246 itcm_i_26973 26974 yibeinoside c 5315391 CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C 0 SMIT18264 TCMID_I_22890 itcm_i_26974 26975 yixinoside a 5315398 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(C(CC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(C(CC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O 0 TCMID_I_22897 itcm_i_26975 26976 yixinoside b 5315399 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O)C 0 TCMID_I_22898 itcm_i_26976 26977 bifloride a 5315404 CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1[C@H]([C@H](C(=O)O1)O)O CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1[C@H]([C@H](C(=O)O1)O)O 0 TCMID_I_2368 itcm_i_26977 26978 yunncororin e 5315416 C[C@]12CCCC(C1C(C(C(=C)[C@@H]2/C=C\C3=COC=C3)O)O)(C)C C[C@]12CCCC(C1C(C(C(=C)[C@@H]2/C=C\C3=COC=C3)O)O)(C)C 1 TCMID_I_22933 itcm_i_26978 26979 zanthodioline 5315424 CC1([C@H]([C@@H](C2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)O)O)C CC1([C@H]([C@@H](C2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)O)O)C 2 TCMID_I_22951 itcm_i_26979 26980 7β-acetoxywithanolide d 5315458 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)OC(=O)C)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)OC(=O)C)C)O)C 0 TCMID_I_302 itcm_i_26980 26981 biochanin-7-glucoside 5315461 COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_2386 itcm_i_26981 26982 biondnoid i 5315462 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O 4 TCMID_I_2392 | TCMID_I_33240 itcm_i_26982 26983 (e)-alpha-bisabolene 5315468 CC1=CCC(CC1)/C(=C/CC=C(C)C)/C CC1=CCC(CC1)/C(=C/CC=C(C)C)/C 0 TCMID_I_29853 itcm_i_26983 26984 3,3'-bis(indolylmethyl)dimethyl ammonium hydroxide 5315479 C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-] C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-] 4 TCMID_I_30672 itcm_i_26984 26985 3,3’-bis(6-methoxychroman) 5315480 COC1=CC2=C(C=C1)OC[C@@H](C2)[C@H]3CC4=C(C=CC(=C4)OC)OC3 COC1=CC2=C(C=C1)OC[C@@H](C2)[C@H]3CC4=C(C=CC(=C4)OC)OC3 2 TCMID_I_2481 itcm_i_26985 26986 3,4-trans-(erythro)-3,5-bis(tripolyphosphate)-4-pentanolide 5315481 C1[C@@H]([C@H](OC1=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O C1[C@@H]([C@H](OC1=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O 0 TCMID_I_2494 itcm_i_26986 26987 8-bromo-1-en-chamigrene 5315497 CC1CC[C@@H](C(C12CCC(=CC2)C)(C)C)Br CC1CC[C@@H](C(C12CCC(=CC2)C)(C)C)Br 0 TCMID_I_2623 itcm_i_26987 26988 broussonin a 5315502 COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O 2 TCMID_I_2647 | TCMID_I_29198 | TCMID_I_30680 itcm_i_26988 26989 broussonin b 5315503 COC1=C(C=CC(=C1)O)CCCC2=CC=C(C=C2)O COC1=C(C=CC(=C1)O)CCCC2=CC=C(C=C2)O 2 TCMID_I_2648 | TCMID_I_28673 | TCMID_I_30681 itcm_i_26989 26990 6'-acetyl asperuloside 5315522 CC(=O)OCC1=CC2C3C1[C@@H](OC=C3C(=O)O2)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)OCC1=CC2C3C1[C@@H](OC=C3C(=O)O2)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_325 itcm_i_26990 26991 budmunchiamine l5 5315524 CCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1 CCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1 0 TCMID_I_2701 itcm_i_26991 26992 bufalin-3-hydrogen suberate 5315527 C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCCCC(=O)O C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCCCC(=O)O 1 TCMID_I_2717 itcm_i_26992 26993 bufotalin 3-succinoylarginine ester 5315535 CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O)O CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O)O 1 TCMID_I_2724 | TCMID_I_30687 itcm_i_26993 26994 bufothionine 5315536 C[N+]1(CCC2=CNC3=C2C1=C(C=C3)OS(=O)O)C C[N+]1(CCC2=CNC3=C2C1=C(C=C3)OS(=O)O)C 2 TCMID_I_2727 itcm_i_26994 26995 1beta-acetylbaccatin iv 5315539 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_25189 itcm_i_26995 26996 bullatine e 5315544 CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]56[C@@H]([C@@H](C7CC4C5C7O)OC)OCO6)OC)O)COC CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]56[C@@H]([C@@H](C7CC4C5C7O)OC)OCO6)OC)O)COC 0 TCMID_I_2740 itcm_i_26996 26997 bungein a 5315547 C1=CC(=CC=C1CCO)OOC2=CC=C(C=C2)CCO C1=CC(=CC=C1CCO)OOC2=CC=C(C=C2)CCO 2 TCMID_I_2746 itcm_i_26997 26998 bupleuonol 5315548 CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO 0 TCMID_I_30690 itcm_i_26998 26999 bupleurynol 5315554 CCCCCC/C=C/C=C/C#CC#CC/C=C\CO CCCCCC/C=C/C=C/C#CC#CC/C=C\CO 0 TCMID_I_2758 itcm_i_26999 27000 burttinol d 5315559 CC(C)(C=C)C1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)O)OC)O CC(C)(C=C)C1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)O)OC)O 3 TCMID_I_2773 itcm_i_27000 27001 2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl)thiophene 5315560 C=CC#CC1=CC=C(S1)C#CC#C C=CC#CC1=CC=C(S1)C#CC#C 1 SMIT14522 TCMID_I_2775 itcm_i_27001 27002 2-(buta-1,3-diynyl)-5-(4-chloro-3-hydroxybut-1-ynyl)thiophene 5315561 C#CC#CC1=CC=C(S1)C#CC(CCl)O C#CC#CC1=CC=C(S1)C#CC(CCl)O 1 SMIT00882 TCMID_I_2776 itcm_i_27002 27003 3(s)-3-butyl-4,5-dihydrophthalide 5315566 CCCCC1C2=C(CCCC2)C(=O)O1 CCCCC1C2=C(CCCC2)C(=O)O1 0 SMIT14530 TCMID_I_2791 itcm_i_27003 27004 n-butyl-2-ethylbutylphthalate 5315567 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC 1 SMIT14531 TCMID_I_2793 itcm_i_27004 27005 abrisapogenol f 5315569 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)C)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)C)O)C)C 0 SMIT14099 TCMID_I_19 itcm_i_27005 27006 13-acetylbrevifoliol 5315570 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_337 itcm_i_27006 27007 buxbodine a 5315575 CC(C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CCCC5(C)C)C)C)N(C)C CC(C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CCCC5(C)C)C)C)N(C)C 0 TCMID_I_2818 itcm_i_27007 27008 buxbodine c 5315578 C/C=C\1/C(=O)C[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C C/C=C\1/C(=O)C[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C 0 TCMID_I_2820 itcm_i_27008 27009 buxbodine e 5315580 C[C@@H](C1CC[C@@]2([C@@]1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N C[C@@H](C1CC[C@@]2([C@@]1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N 0 TCMID_I_2822 itcm_i_27009 27010 acetyl-bupleurotoxin 5315585 CCCC(CC/C=C/C=C/C#CC#CC/C=C\CO)OC(=O)C CCCC(CC/C=C/C=C/C#CC#CC/C=C\CO)OC(=O)C 0 TCMID_I_340 itcm_i_27010 27011 cadi-9,11(12)-diene 5315586 C[C@H]1CCC2[C@@H](C1)C(CC=C2C)C(=C)C C[C@H]1CCC2[C@@H](C1)C(CC=C2C)C(=C)C 0 TCMID_I_2846 itcm_i_27011 27012 n6-[beta-(acetylcarbamoyloxy)ethyl] adenosine 5315593 CC(=O)NC(=O)OCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CC(=O)NC(=O)OCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 TCMID_I_25188 itcm_i_27012 27013 2-o-caffeoyl arbutin 5315597 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O 2 SMIT14547 TCMID_I_2893 itcm_i_27013 27014 caffeoyl calleryanin 5315598 C1=CC(=CC=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC(=CC=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_2894 itcm_i_27014 27015 6'-o-caffeoylerigeroside 5315605 C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)O)O 2 TCMID_I_2900 itcm_i_27015 27016 1-o-caffeoylglycerol 5315606 C1=CC(=C(C=C1/C=C/C(=O)OCC(CO)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC(CO)O)O)O 1 TCMID_I_2907 itcm_i_27016 27017 calacone 5315607 CC1CCC(=C(C1=O)CCC(=C)C)C(C)C CC1CCC(=C(C1=O)CCC(=C)C)C(C)C 0 TCMID_I_2934 itcm_i_27017 27018 acetylcholic acid 5315622 CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(CC3[C@H]2C(C[C@H]4[C@@]3(CCC(C4)OC(=O)C)C)O)O)C CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(CC3[C@H]2C(C[C@H]4[C@@]3(CCC(C4)OC(=O)C)C)O)O)C 0 TCMID_I_26109 itcm_i_27018 27019 calopolyanolide a 5315623 C[C@H]([C@H](C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4 C[C@H]([C@H](C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4 2 TCMID_I_2992 itcm_i_27019 27020 camariside 5315628 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_30720 | TCMID_I_3027 itcm_i_27020 27021 campherenone 5315646 CC(=CCCC1(C2CCC1(C(=O)C2)C)C)C CC(=CCCC1(C2CCC1(C(=O)C2)C)C)C 0 SMIT14555 TCMID_I_3047 | TCMID_I_24896 itcm_i_27021 27022 canbigerol 5315659 CCCCCC1=CC(=C(C(=C1)O)C/C=C(\C)/CCC=C(C)C)O CCCCCC1=CC(=C(C(=C1)O)C/C=C(\C)/CCC=C(C)C)O 1 TCMID_I_3081 itcm_i_27022 27023 2-o-acetyl-5-o-cinmoyltaxicin i 5315667 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C\C4=CC=CC=C4)C)O)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C\C4=CC=CC=C4)C)O)O 1 TCMID_I_355 itcm_i_27023 27024 capaurimine 5315668 COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC 2 TCMID_I_3115 itcm_i_27024 27025 capilliplactone 5315673 CC1CC(=O)C(C1O)O CC1CC(=O)C(C1O)O 0 TCMID_I_3123 itcm_i_27025 27026 capillipnin 5315674 CCCCCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CCCCCC1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_3124 itcm_i_27026 27027 1-(β-carbolin-1-yl)-4-(4,8-dimethoxy-β-carbolin-1-yl)-2-methoxy-butan-1-one 5315685 COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC 6 TCMID_I_3160 | TCMID_I_30736 | TCMID_I_31805 itcm_i_27027 27028 1-(β-carbolin-1-yl)-3-(4,8-dimethoxy-β-carbolin-1-yl)propan-1-one 5315686 COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC 6 TCMID_I_3161 | TCMID_I_30737 itcm_i_27028 27029 1-acetyl-10-deacetylbaccatin iii 5315689 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O 1 TCMID_I_362 itcm_i_27029 27030 2-carboxymethyl-3-phenyl-2,3-epoxy-1,4-ph-thoquinone 5315691 CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C CC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C(=O)OC)C 1 TCMID_I_3181 | TCMID_I_28856 itcm_i_27030 27031 13-acetyl-9-deacetyl-9-benzoyl-10-debenzoyl-taxchinin a 5315698 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_363 itcm_i_27031 27032 9alpha-acetyl-10beta-deacetyl-spicataxine 5315705 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O 1 TCMID_I_26107 itcm_i_27032 27033 alpha-carotene-5,6-epoxide 5315711 CC1=CCCC(C1/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C CC1=CCCC(C1/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C 0 TCMID_I_30746 itcm_i_27033 27034 9alpha-acetyl-10beta-deacetyl-spicatine 5315716 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O 1 TCMID_I_26106 itcm_i_27034 27035 cassigarol e 5315729 C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@@H]([C@H](O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@@H]([C@H](O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O 4 TCMID_I_3289 itcm_i_27035 27036 cassythidine 5315733 COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2 COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2 2 TCMID_I_3295 itcm_i_27036 27037 n-acetyldehydroanoine 5315739 CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 3 TCMID_I_370 itcm_i_27037 27038 cayratinin 5315757 C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-] C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-] 4 TCMID_I_3344 itcm_i_27038 27039 centaur x2 5315774 C/C=C/C#CC#C/C=C/C=C/CC(CCOC(=O)C)OC(=O)C C/C=C/C#CC#C/C=C/C=C/CC(CCOC(=O)C)OC(=O)C 0 TCMID_I_3391 | TCMID_I_30757 itcm_i_27039 27040 ceriopsin f 5315791 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@]5(C3)[C@@](C4)(CO5)O)(C)C(=O)OC C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@]5(C3)[C@@](C4)(CO5)O)(C)C(=O)OC 0 TCMID_I_3427 itcm_i_27040 27041 cernoside 5315793 C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O 5 TCMID_I_3430 itcm_i_27041 27042 ceryl lignocerate 5315798 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_3437 itcm_i_27042 27043 ceryl montate 5315799 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_3438 itcm_i_27043 27044 cheliensisamine 5315814 CC(=O)C1(C2=C(O1)C3=C(C2=O)C(=CC=C3)O)N CC(=O)C1(C2=C(O1)C3=C(C2=O)C(=CC=C3)O)N 1 SMIT14633 TCMID_I_3504 itcm_i_27044 27045 chinensin 5315827 COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC 3 SMIT14644 TCMID_I_3530 itcm_i_27045 27046 chinensiphthol methyl ether 5315828 COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)OC)COC3=O)OC COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)OC)COC3=O)OC 3 TCMID_I_3532 itcm_i_27046 27047 26-chloro-26-deoxycryptogenin 5315830 CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CCl CC(CCC(=O)C(C)C1C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CCl 0 SMIT14646 TCMID_I_3546 itcm_i_27047 27048 2-(4-chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl)thiophene 5315834 CC#CC#CC1=CC=C(S1)C#CC(CCl)O CC#CC#CC1=CC=C(S1)C#CC(CCl)O 1 SMIT14648 TCMID_I_3558 itcm_i_27048 27049 25-chloro-24-hydroxytirucall-7-en-3-one 5315836 C[C@@H](CCC(C(C)(C)Cl)O)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@@H](CCC(C(C)(C)Cl)O)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_3562 itcm_i_27049 27050 chrysin 7-o-β-galactopyranuronoside 5315848 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O 3 TCMID_I_3601 itcm_i_27050 27051 chrysosplenol e 5315857 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O 3 TCMID_I_3625 itcm_i_27051 27052 chrysosplenol g 5315858 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3OC)OC)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3OC)OC)O)O 3 TCMID_I_3626 | TCMID_I_6146 itcm_i_27052 27053 chrysotoxene 5315859 COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)OC 3 TCMID_I_3627 itcm_i_27053 27054 chrysotoxin 5315860 COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC 2 TCMID_I_3628 | TCMID_I_30779 itcm_i_27054 27055 cimiracemate a 5315874 COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O 2 TCMID_I_3662 itcm_i_27055 27056 cimiracemate b 5315876 COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O 2 TCMID_I_3663 itcm_i_27056 27057 cimiracemate c 5315877 COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)C(C2=CC(=C(C=C2)O)O)OC)O COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)C(C2=CC(=C(C=C2)O)O)OC)O 2 TCMID_I_3664 itcm_i_27057 27058 cimiracemate d 5315878 COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)C(C2=CC(=C(C=C2)O)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)OCC(=O)C(C2=CC(=C(C=C2)O)O)OC)O 2 TCMID_I_3665 itcm_i_27058 27059 5-cinmoyl-9-o-acetylphototaxicin i 5315893 C[C@@H]1C(=O)C[C@]2([C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O)O)O C[C@@H]1C(=O)C[C@]2([C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O)O)O 1 SMIT14678 TCMID_I_3697 itcm_i_27059 27060 5-cinmoyl-10-aceyltaxicin i 5315894 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)O)OC(=O)C 1 TCMID_I_3698 itcm_i_27060 27061 5-cinmoyl-9,10-diacetyltaxicin i 5315896 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_3701 itcm_i_27061 27062 12-o-cinmoyl-20-o-ikemaoyl sarcostin 5315901 CC(C)/C(=C/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)/C CC(C)/C(=C/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)/C 1 TCMID_I_3709 itcm_i_27062 27063 acetylindicine 5315902 CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1[C@H](CC2)O)O CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1[C@H](CC2)O)O 0 TCMID_I_437 itcm_i_27063 27064 5alpha-cinmoyloxy-2alpha,13alpha-dihydroxy-9alpha,10beta-diacetoxy-4(20),11-taxadiene 5315904 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1O)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1O)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_30788 itcm_i_27064 27065 5alpha-(cinmoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene 5315905 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_30789 itcm_i_27065 27066 5-cinmoylphototaxicin ii 5315907 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O 1 TCMID_I_3719 itcm_i_27066 27067 o-cinmoyltaxicin i triacetate 5315909 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_3721 itcm_i_27067 27068 12-o-cinmoyl-20-o-tigloyl sarcostin 5315910 C/C=C(\C)/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O C/C=C(\C)/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O 1 TCMID_I_3722 itcm_i_27068 27069 n-trans-cinmoyltyramine 5315911 C1=CC=C(C=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O C1=CC=C(C=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O 2 TCMID_I_3723 itcm_i_27069 27070 cinobufagin-3-hydrogen suberate 5315916 CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)O)C)C)C6=COC(=O)C=C6 CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)O)C)C)C6=COC(=O)C=C6 1 TCMID_I_3730 itcm_i_27070 27071 cistachlorin 5315924 C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)Cl C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)Cl 0 SMIT14686 TCMID_I_3749 itcm_i_27071 27072 clausarin 5315945 CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C 2 TCMID_I_3788 itcm_i_27072 27073 clausenin 5315948 CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C 2 TCMID_I_3792 itcm_i_27073 27074 clausine b 5315949 COC1=CC2=C(C(=C1)OC)NC3=C2C=C(C(=C3)O)C=O COC1=CC2=C(C(=C1)OC)NC3=C2C=C(C(=C3)O)C=O 3 TCMID_I_3793 itcm_i_27074 27075 3beta-o-acetyl-mangiferolic acid 5315950 [HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCC.O.O.O.O [HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCC.O.O.O.O 0 SMIT19032 TCMID_I_26092 itcm_i_27075 27076 clausine e 5315951 COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32 COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32 3 TCMID_I_3795 itcm_i_27076 27077 clausine h 5315952 COC1=CC2=C(C=C1)C3=CC(=C(C=C3N2)OC)C(=O)OC COC1=CC2=C(C=C1)C3=CC(=C(C=C3N2)OC)C(=O)OC 3 TCMID_I_3797 itcm_i_27077 27078 clavatine 5315953 CC1CC2CC(=O)C3(CCCN4C3(C1)C2CCC4)O CC1CC2CC(=O)C3(CCCN4C3(C1)C2CCC4)O 0 SMIT01343 TCMID_I_3809 itcm_i_27078 27079 clematoside a' 5315961 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O 0 SMIT14709 TCMID_I_3825 itcm_i_27079 27080 clerodendroside a 5315969 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O 3 SMIT14717 TCMID_I_3839 itcm_i_27080 27081 clerodolone 5315972 CC(=C)C1(CC[C@]2(C1C3C(=O)CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O CC(=C)C1(CC[C@]2(C1C3C(=O)CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)C)O 0 TCMID_I_3842 itcm_i_27081 27082 cochinchinenin 5315988 COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O 4 TCMID_I_3867 itcm_i_27082 27083 coclobine 5315989 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC 4 TCMID_I_3879 itcm_i_27083 27084 coleonolic acid 5316004 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_30800 itcm_i_27084 27085 collinin 5316012 CC(=CCC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)C CC(=CCC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)C 2 TCMID_I_3926 itcm_i_27085 27086 comosimine 5316026 COC1CC23C(CCCC4=CC5=C(C=C42)OCO5)CC6C3(O6)C=C1 COC1CC23C(CCCC4=CC5=C(C=C42)OCO5)CC6C3(O6)C=C1 1 TCMID_I_3947 itcm_i_27086 27087 acetylpterosin c 5316039 CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O 1 TCMID_I_490 itcm_i_27087 27088 coniferyl diangelate 5316044 C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)OC C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)OC 1 SMIT01245 TCMID_I_3987 MOL012189 itcm_i_27088 27089 conkurchine 5316048 CC1C2CCC3C2(CCC4C3CC=C5C4(CC[C@@H](C5)N)C)C=N1 CC1C2CCC3C2(CCC4C3CC=C5C4(CC[C@@H](C5)N)C)C=N1 0 TCMID_I_3991 itcm_i_27089 27090 copadiene 5316058 CC(C)C1CCC2(C3C1C2C(=C)C=C3)C CC(C)C1CCC2(C3C1C2C(=C)C=C3)C 0 SMIT14747 TCMID_I_4028 itcm_i_27090 27091 cordycepeptide a 5316064 CCCCC(C)CC1C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)N1)C)CC2=CC=CC=C2)C(C)C CCCCC(C)CC1C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)N1)C)CC2=CC=CC=C2)C(C)C 1 TCMID_I_4047 itcm_i_27091 27092 cororicacid 5316080 CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=O)O 0 TCMID_I_4079 itcm_i_27092 27093 corydalic acid methyl ester 5316091 CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5 CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5 2 TCMID_I_30812 itcm_i_27093 27094 corydamine 5316094 CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2 CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2 3 SMIT14761 TCMID_I_4105 itcm_i_27094 27095 costuslactone 5316109 CC1CCC2C(C(=O)OC2C3C1CCC3C)C CC1CCC2C(C(=O)OC2C3C1CCC3C)C 0 SMIT00796 TCMID_I_30816 itcm_i_27095 27096 6-o-acetylstritosamide 5316111 CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4 CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4 2 TCMID_I_515 itcm_i_27096 27097 coumarinicacid-β-d-glucoside 5316113 C1=CC=C(C(=C1)/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C(=C1)/C=C\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_4142 | TCMID_I_30821 itcm_i_27097 27098 6'''-p-coumaroylspinosin 5316122 CC1=CC2=C(C(=O)C=C(O2)C3=CC=C(C=C3)O)C(=C1[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O CC1=CC2=C(C(=O)C=C(O2)C3=CC=C(C=C3)O)C(=C1[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O 4 SMIT01138 TCMID_I_4187 itcm_i_27098 27099 crotozambefuran b 5316139 C[C@@H]1CC[C@@]2([C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)C=CC=C2C(=O)OC)C(=O)OC C[C@@H]1CC[C@@]2([C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)C=CC=C2C(=O)OC)C(=O)OC 1 TCMID_I_4273 itcm_i_27099 27100 cryptomerin a 5316144 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 TCMID_I_4284 itcm_i_27100 27101 cryptoxanthin monoepoxide 5316151 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C 0 SMIT01107 TCMID_I_30832 itcm_i_27101 27102 cthd0384-2 5316176 C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CCC(C4(C)C)O)C)C)C C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CCC(C4(C)C)O)C)C)C 0 TCMID_I_4300 itcm_i_27102 27103 cthd0384-3 5316177 C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)C)C C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)C)C 0 TCMID_I_4301 itcm_i_27103 27104 gamma-cuparenol 5316203 CC1(CCCC1(C)C2=CC=C(C=C2)CO)C CC1(CCCC1(C)C2=CC=C(C=C2)CO)C 1 TCMID_I_30839 itcm_i_27104 27105 α-cuprenene 5316205 CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C 0 TCMID_I_4373 | TCMID_I_27364 itcm_i_27105 27106 gamma-cuprenene 5316206 CC1=CCC(=CC1)[C@]2(CCCC2(C)C)C CC1=CCC(=CC1)[C@]2(CCCC2(C)C)C 0 TCMID_I_30842 itcm_i_27106 27107 cyanidin-4'-o-β-d-glucopyranoside 5316221 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_4441 itcm_i_27107 27108 1-cyano-2-hydroxymethylprop-1-ene-3-ol 5316227 C(C(=CC#N)CO)O C(C(=CC#N)CO)O 0 TCMID_I_4452 itcm_i_27108 27109 1-cyano-2-hydroxymethylprop-2-ene-1-ol 5316228 C=C(CO)C(C#N)O C=C(CO)C(C#N)O 0 TCMID_I_4453 itcm_i_27109 27110 cycloartanol ferulate 5316235 CC[C@@]12CC[C@@]3(C(CCC3(C1CCC4C2CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C(C)CCCC(C)C)C CC[C@@]12CC[C@@]3(C(CCC3(C1CCC4C2CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C(C)CCCC(C)C)C 1 TCMID_I_4469 itcm_i_27110 27111 20(r)-21,24-cyclo-3β,25-dihydroxyldammar-23(24)-en-21-one 5316240 CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5CC=C(C5=O)C(C)(C)O)C)C)C CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5CC=C(C5=O)C(C)(C)O)C)C)C 0 TCMID_I_4486 itcm_i_27111 27112 cyclocaricacid b 5316242 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C 0 TCMID_I_4480 | TCMID_I_30352 itcm_i_27112 27113 cycloheterophyllin 5316250 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C 3 TCMID_I_4494 itcm_i_27113 27114 acorone 5316254 C[C@@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(C)C)C C[C@@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(C)C)C 0 TCMID_I_565 itcm_i_27114 27115 cyclopiloselloidone 5316266 CC(C)CC(=O)C1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C CC(C)CC(=O)C1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C 1 TCMID_I_4529 itcm_i_27115 27116 cyclo-(d-seryl-l-tyrosyl) 5316267 C1=CC(=CC=C1C[C@@H]2C(=O)N[C@H](C(=O)N2)CO)O C1=CC(=CC=C1C[C@@H]2C(=O)N[C@H](C(=O)N2)CO)O 1 TCMID_I_4534 | TCMID_I_26059 itcm_i_27116 27117 5-cis-cyclotetradecen-1-one 5316269 C1CCCCC(=O)CCC/C=C\CCC1 C1CCCCC(=O)CCC/C=C\CCC1 0 TCMID_I_4537 itcm_i_27117 27118 cyrtophylin 5316287 COC1=C(C2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OC)O 3 SMIT01369 TCMID_I_4588 itcm_i_27118 27119 daphneolone 5316300 C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O 2 SMIT14896 TCMID_I_4641 itcm_i_27119 27120 daphnetin-8-glucoside 20853-56-9 5316301 C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT01184 TCMID_I_4645 MOL005219 itcm_i_27120 27121 datumetelin 5316306 C[C@]12CCC3C(C1CCC2[C@@H]4CO[C@]5(C[C@@H]4OC(=O)C5COC)C)CC=C6[C@@]3(C(=O)C=CC6)C C[C@]12CCC3C(C1CCC2[C@@H]4CO[C@]5(C[C@@H]4OC(=O)C5COC)C)CC=C6[C@@]3(C(=O)C=CC6)C 0 TCMID_I_4663 itcm_i_27121 27122 daturametelin e 5316311 CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC 0 TCMID_I_4668 itcm_i_27122 27123 daturametelin f 5316312 C[C@]12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6[C@@]3(C(=O)CC(C6)S(=O)(=O)O)C C[C@]12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6[C@@]3(C(=O)CC(C6)S(=O)(=O)O)C 0 TCMID_I_4669 itcm_i_27123 27124 daturilinol 5316315 C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5CO)C)CC=C6[C@@]3(C(=O)C=CC6)C C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5CO)C)CC=C6[C@@]3(C(=O)C=CC6)C 0 TCMID_I_4673 itcm_i_27124 27125 daucic acid 5316316 C1=C(OC(C(C1O)O)C(=O)O)C(=O)O C1=C(OC(C(C1O)O)C(=O)O)C(=O)O 0 SMIT19013 TCMID_I_26045 itcm_i_27125 27126 2-deacetoxy-7,9-dideacetyltaxinine j 5316328 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C 1 TCMID_I_4704 itcm_i_27126 27127 2'-deacetoxylaustrotaxine 5316330 CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C 1 TCMID_I_26039 itcm_i_27127 27128 deacetoxyvinblastine 5316334 CCC1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C[C@@]([C@@H]8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O CCC1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C[C@@]([C@@H]8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O 3 TCMID_I_4708 itcm_i_27128 27129 7beta-deacetylaustrospicatine 5316339 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_26034 itcm_i_27129 27130 2'-deacetylaustrotaxine 5316340 CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C 1 TCMID_I_4719 itcm_i_27130 27131 5alpha-deacetylbaccatin 5316341 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_26032 itcm_i_27131 27132 7,9-deacetylbaccatin iv 5316344 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_4722 itcm_i_27132 27133 7,9-deacetylbaccatin vi 5316347 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C 1 TCMID_I_4725 itcm_i_27133 27134 9-deacetyl-9-benzoyl-10-debenzoylbrevifoliol 5316350 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_4728 | TCMID_I_26031 itcm_i_27134 27135 9-deacetyl-9-benzoyl-10-debenzoyltaxchinin a 5316351 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_4729 itcm_i_27135 27136 2-deacetyl-2alpha-benzoyl-5,13-diacetyltaxchinin a 5316352 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1OC(=O)C)C(C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1OC(=O)C)C(C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_26030 itcm_i_27136 27137 7-deacetyl-7-benzoyltaxayuntin c 5316353 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C7=CC=CC=C7 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C7=CC=CC=C7 3 TCMID_I_4731 itcm_i_27137 27138 aculeatin 5316354 CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C 2 TCMID_I_588 itcm_i_27138 27139 7-deacetyl-7-benzoyltaxchinin i 5316355 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)O 3 TCMID_I_4732 itcm_i_27139 27140 2-deacetyldecinmoyltaxinine e 5316361 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_4736 itcm_i_27140 27141 n-deacetylficonitine 5316363 CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5(C6OC)O)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N 1 TCMID_I_4740 itcm_i_27141 27142 o-deacetylpachysandrine b 5316372 CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C(=O)C=C(C)C)C)C)N(C)C CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C(=O)C=C(C)C)C)C)N(C)C 0 TCMID_I_4766 itcm_i_27142 27143 n-deacetylraconitine 5316374 CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N 1 TCMID_I_4770 itcm_i_27143 27144 acutifolin 5316376 CC(=C)C(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O CC(=C)C(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O 2 TCMID_I_597 itcm_i_27144 27145 7-deacetyltaxayuntin d 5316379 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 3 TCMID_I_4778 itcm_i_27145 27146 2-deacetyltaxine b 5316380 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C 0 TCMID_I_4780 | TCMID_I_30479 itcm_i_27146 27147 10-deacetyl taxinine b 5316381 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O 1 TCMID_I_4781 itcm_i_27147 27148 acutifolin palmitate 5316387 CCCCCCCCCCCCCCCC(=O)OC(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C(=C)C CCCCCCCCCCCCCCCC(=O)OC(CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)C(=C)C 2 TCMID_I_598 itcm_i_27148 27149 10β-deacetylspicatine 5316389 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)O)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)O)O 1 TCMID_I_4772 | TCMID_I_26023 itcm_i_27149 27150 10-debenzoyl-2α-acetoxy-brevifoliol 5316393 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_4800 | TCMID_I_26022 itcm_i_27150 27151 2-debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin iii 5316395 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O 1 TCMID_I_26020 itcm_i_27151 27152 n-debenzoyl-n-butanoyl-10-deacetylpaclitaxel 5316396 CCCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O CCCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_4803 itcm_i_27152 27153 7-debenzoyloxy-10-deacetyl-brevifoliol 5316402 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O 0 TCMID_I_4807 | TCMID_I_26015 | TCMID_I_26016 itcm_i_27153 27154 n-debenzoyl-n-propanoyl-10-deacetyl paclitaxel 5316403 CCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O CCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_4809 itcm_i_27154 27155 2-debenzoyl-2-tigloyl-10-deacetylbaccatin iii 5316404 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C=C(C)C)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C=C(C)C)(CO4)OC(=O)C)O)C)O 0 TCMID_I_4811 itcm_i_27155 27156 debilicacid 5316406 COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O 3 TCMID_I_4813 | TCMID_I_26014 itcm_i_27156 27157 2,6-decamethylene pyridine 5316410 C1CCCCCC2=CC=CC(=N2)CCCC1 C1CCCCCC2=CC=CC(=N2)CCCC1 1 TCMID_I_4830 itcm_i_27157 27158 decinine 5316415 COC1=C(C=C2C(=C1)C3C[C@H](CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC COC1=C(C=C2C(=C1)C3C[C@H](CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC 2 TCMID_I_4847 itcm_i_27158 27159 decinmol taxinine j 5316416 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_4848 itcm_i_27159 27160 decinmoyl-1-hydroxy-taxinine j 5316419 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_4851 itcm_i_27160 27161 decinmoyltaxinine b 11,12-oxide 5316422 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]34[C@](O3)(C(=O)C[C@@H]([C@H]2OC(=O)C)C4(C)C)C)OC(=O)C)OC(=O)C)C)O CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]34[C@](O3)(C(=O)C[C@@H]([C@H]2OC(=O)C)C4(C)C)C)OC(=O)C)OC(=O)C)C)O 0 TCMID_I_4854 itcm_i_27161 27162 decodine 5316425 COC1=C(C2=C(C=C1)C3C[C@H](CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O COC1=C(C2=C(C=C1)C3C[C@H](CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O 2 TCMID_I_4855 itcm_i_27162 27163 dehydro-alpha-curcumene 5316440 CC1=CC=C(C=C1)C(=C)CCC=C(C)C CC1=CC=C(C=C1)C(=C)CCC=C(C)C 1 SMIT19009 TCMID_I_25951 itcm_i_27163 27164 10-dehydrogingerdione 5316450 CCCCCCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O CCCCCCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O 1 SMIT14950 TCMID_I_4921 itcm_i_27164 27165 10-dehydrohecogenin 5316452 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(C=CC5=C6CC[C@@H](CC6CCC45)O)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(C=CC5=C6CC[C@@H](CC6CCC45)O)C)C)OC1 0 TCMID_I_25946 itcm_i_27165 27166 dehydrojinkoheremol 5316454 CC1CC=CC2=CCC(CC12C)C(C)(C)O CC1CC=CC2=CCC(CC12C)C(C)(C)O 0 SMIT14952 TCMID_I_4933 itcm_i_27166 27167 7,11-dehydromatrine 85799-36-6 5316459 C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O 0 SMIT00644 TCMID_I_4947 | TCMID_I_28122 itcm_i_27167 27168 adhatodine 5316460 CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC 2 TCMID_I_627 itcm_i_27168 27169 (+)-2,3-dehydro-10-oxo-α-isosparteine 5316461 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N4[C@@H]3CCC=C4 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N4[C@@H]3CCC=C4 0 TCMID_I_4955 itcm_i_27169 27170 dehydropodophyllotoxin 5316463 COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O 3 TCMID_I_4961 itcm_i_27170 27171 1beta-dehydroxybaccatin iv 5316469 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_25937 itcm_i_27171 27172 1beta-dehydroxy-4alpha-deacetylbaccatin iv 5316471 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_25935 itcm_i_27172 27173 1-dehydroxybaccatin iii 5316473 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C 1 TCMID_I_4978 itcm_i_27173 27174 delbruine 5316481 CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)O)COC CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)O)COC 0 TCMID_I_25933 itcm_i_27174 27175 delphinidin-3-arabinoside 5316494 C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 3 TCMID_I_5011 itcm_i_27175 27176 delphinidin-3-diglucoside 5316496 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O 3 TCMID_I_5019 itcm_i_27176 27177 delphinidin-3-o-β-d-galactopyranoside 5316498 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_5021 | TCMID_I_30849 itcm_i_27177 27178 delphinidin-3'-o-(2''-o-galloyl-β-galactopyrano-side) 5316500 C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O 4 TCMID_I_5023 itcm_i_27178 27179 adonilide 5316508 CC12CC[C@@H](CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O CC12CC[C@@H](CC1=CCC3C2CCC45C36CCC4C(O6)(OC5=O)C)O 0 TCMID_I_644 itcm_i_27179 27180 deltoside 5316510 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O 0 SMIT14977 TCMID_I_5040 itcm_i_27180 27181 n-demethylnicaustrine 5316522 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C 2 TCMID_I_5086 itcm_i_27181 27182 demethylteuicausine 5316526 CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(CC9(C=CCN1[C@H]9[C@@]78CC1)CC)C(=O)OC CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(CC9(C=CCN1[C@H]9[C@@]78CC1)CC)C(=O)OC 3 SMIT19161 TCMID_I_30856 itcm_i_27182 27183 n-demethylthalistyline 5316527 CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC)OC CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC)OC 4 TCMID_I_5099 itcm_i_27183 27184 dendramine 5316531 CC(C)C1C2C3C4(C(CCC4(C1C(=O)O2)O)CN3C)C CC(C)C1C2C3C4(C(CCC4(C1C(=O)O2)O)CN3C)C 0 TCMID_I_5105 itcm_i_27184 27185 deoxycapillartemisin 5316551 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)CCC(=O)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)CCC(=O)O)C 1 TCMID_I_30864 itcm_i_27185 27186 7-deoxycephalofortuneine 5316553 COC1CC23C(=CC1O)CCN2CCCC4=CC(=C(C=C34)OC)OC COC1CC23C(=CC1O)CCN2CCCC4=CC(=C(C=C34)OC)OC 1 TCMID_I_5159 itcm_i_27186 27187 3-deoxycimigenol 5316555 C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CCCC(C7CCC6[C@@]4([C@H]3O)C)(C)C)C)O2)C(C)(C)O C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CCCC(C7CCC6[C@@]4([C@H]3O)C)(C)C)C)O2)C(C)(C)O 0 TCMID_I_5161 itcm_i_27187 27188 desmanthin 2 5316591 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 TCMID_I_5251 itcm_i_27188 27189 n-desmethoxyhumantenine 5316593 C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=CC=CC=C5NC3=O)C C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=CC=CC=C5NC3=O)C 1 TCMID_I_5252 itcm_i_27189 27190 n-desmethoxyrankinidine 5316594 C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5NC3=O C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5NC3=O 1 TCMID_I_5253 | TCMID_I_30874 itcm_i_27190 27191 des-o-methylicariin 5316595 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C(=CC(=C3C2=O)O)O)CCC(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O 2 TCMID_I_5256 itcm_i_27191 27192 n-desmethylthalidezine 5316597 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC 4 TCMID_I_5259 itcm_i_27192 27193 desmosflavone i 5316600 CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O CC1=C(C2=C(C(=C1OC)O)OC(=CC2=O)C3=CC=CC=C3)O 3 TCMID_I_30876 itcm_i_27193 27194 deoxodehydrocyclopiloselloidone 5316601 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)C)C 1 TCMID_I_5141 | TCMID_I_30877 itcm_i_27194 27195 deoxyrhaponticin 5316606 COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_5205 | TCMID_I_30879 itcm_i_27195 27196 (2r*,3s*,4r*,5r*,9s*,11s*,15r*)-5,15-diacetoxy-3-benzoyloxy-14-oxolathyra-6(17),12e-diene 5316608 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C 1 TCMID_I_5286 itcm_i_27196 27197 9alpha,10beta-diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene 5316610 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_30881 itcm_i_27197 27198 diacetoxytetrahydroxytaxadiene 5316614 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)O)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)O)C)OC(=O)C)O 0 TCMID_I_5317 itcm_i_27198 27199 7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene 5316615 CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1O)O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1O)O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C 0 TCMID_I_30884 itcm_i_27199 27200 2,10-diacetyl-5-cinmoylphototaxicin ii 5316620 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)OC(=O)C)OC(=O)C 1 TCMID_I_5329 itcm_i_27200 27201 2,9-diacetyl-5-cinmoylphototaxicin ii 5316621 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)O)OC(=O)C 1 TCMID_I_5328 itcm_i_27201 27202 diacetyldecinmoyltaxicin i 5316622 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_5330 itcm_i_27202 27203 3,5-diacetyltambulin 5316626 CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC 3 TCMID_I_5346 itcm_i_27203 27204 7,9-diacetyltaxayuntin 5316627 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5 1 SMIT15014 TCMID_I_5347 itcm_i_27204 27205 diangoutengjian i 5316629 CC1(C2CN3CCC4=C(C3CC2C(CO1)CC(=O)OC)NC5=CC=CC=C45)O CC1(C2CN3CCC4=C(C3CC2C(CO1)CC(=O)OC)NC5=CC=CC=C45)O 2 TCMID_I_5356 | TCMID_I_30894 itcm_i_27205 27206 2,7-dideacetyl-2,7-dibenzoyl-taxayunnine f 5316641 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C 2 SMIT01163 TCMID_I_5458 itcm_i_27206 27207 dibenzoylgagaimol 5316642 CC([C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(C(C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C5=CC=CC=C5)C)O)O)OC(=O)C6=CC=CC=C6 CC([C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(C(C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C5=CC=CC=C5)C)O)O)OC(=O)C6=CC=CC=C6 2 TCMID_I_5383 itcm_i_27207 27208 3,4-dicaffeoyl-5-(3-hydroxy-3-methyl)glutaroyl quinic acid 5316645 CC(CC(=O)O)(CC(=O)OC1C[C@](CC(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O CC(CC(=O)O)(CC(=O)OC1C[C@](CC(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 2 SMIT19165 TCMID_I_30901 itcm_i_27208 27209 3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinic acid 5316646 CC(CC(=O)O)(CC(=O)OC1[C@@H](CC(CC1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O CC(CC(=O)O)(CC(=O)OC1[C@@H](CC(CC1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 2 SMIT19166 TCMID_I_30902 itcm_i_27209 27210 2,4-dichloro-6-aminopyridine 5316649 C1=C(C=C(N=C1N)Cl)Cl C1=C(C=C(N=C1N)Cl)Cl 1 TCMID_I_5417 itcm_i_27210 27211 dichroal a 5316654 CC(C)C1=C(C(=C2C(=C1C=O)[C@@H]([C@H]3[C@@]2(CCCC3(C)C)C)O)O)O CC(C)C1=C(C(=C2C(=C1C=O)[C@@H]([C@H]3[C@@]2(CCCC3(C)C)C)O)O)O 1 TCMID_I_5431 itcm_i_27211 27212 dictafolin a 5316661 C[C@@H]1CC(=O)C2=C(O1)C=CC=C2OC C[C@@H]1CC(=O)C2=C(O1)C=CC=C2OC 1 TCMID_I_5442 itcm_i_27212 27213 dictafolin b 5316662 CC(=O)C1=C(C(=CO1)OC)OC CC(=O)C1=C(C(=CO1)OC)OC 1 TCMID_I_5443 itcm_i_27213 27214 dictangustine a 5316663 CN1C2=C(C=C(C=C2)O)C(=O)C3=C1OC=C3 CN1C2=C(C=C(C=C2)O)C(=O)C3=C1OC=C3 3 TCMID_I_5455 itcm_i_27214 27215 7,13-dideaceyl-9,10-debenzoyltaxchinin c 5316665 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O 1 TCMID_I_5459 itcm_i_27215 27216 n,o-dideacyl-n-methylpachysandrine a 5316666 CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C 0 TCMID_I_5460 | TCMID_I_30910 itcm_i_27216 27217 7,2'-didesacetoxy austrospicatine 5316669 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_5477 itcm_i_27217 27218 difengpin 5316677 COC1=CC(=CC(=C1OC(=O)/C=C/C2=CC=CC=C2)OC)CC=C COC1=CC(=CC(=C1OC(=O)/C=C/C2=CC=CC=C2)OC)CC=C 2 SMIT15053 TCMID_I_5503 itcm_i_27218 27219 m-digalloyl acid 5316679 C1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O C1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O 2 TCMID_I_5510 itcm_i_27219 27220 digitonide 5316683 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC5C6C(=CC(=O)O6)C7[C@@]5([C@@]([C@@H]4CC[C@@]3(C2)C)(CC7)O)C)C)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC5C6C(=CC(=O)O6)C7[C@@]5([C@@]([C@@H]4CC[C@@]3(C2)C)(CC7)O)C)C)O)O 0 TCMID_I_30916 itcm_i_27220 27221 9(betah)-9-dihydro-19-acetoxy-10-deacetylbaccatin iii 5316689 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O 1 TCMID_I_30119 itcm_i_27221 27222 18,19-dihydroangustine 5316691 CCC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 CCC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 4 TCMID_I_5540 itcm_i_27222 27223 3,4beta-dihydro-15-dehydrolactucopicrin 5316703 CC1=C2C(C(CC2=O)C=O)C3[C@@H](C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 CC1=C2C(C(CC2=O)C=O)C3[C@@H](C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 1 SMIT19063 TCMID_I_30114 itcm_i_27223 27224 2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one 5316705 CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O 1 SMIT15064 TCMID_I_5591 itcm_i_27224 27225 2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one 5316706 CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C 1 TCMID_I_5592 itcm_i_27225 27226 2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one 5316707 CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O 1 TCMID_I_5597 itcm_i_27226 27227 3,4-dihydro-excelsin 5316711 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](CC5C)C)O)C)OC1=O)O)O)C CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](CC5C)C)O)C)OC1=O)O)O)C 0 TCMID_I_5611 itcm_i_27227 27228 agarobiose dimethylacetal 5316713 COC(C(C1C(C(CO1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)OC COC(C(C1C(C(CO1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)OC 0 TCMID_I_702 itcm_i_27228 27229 (2r,3r)-2,3-dihydro-2-(4-hydroxyphenyl)-5-methoxy-3-methyl-7-propenylbenzofuran 5316721 C[C@H]1C(OC2=C(C=C(C=C12)OC)CC=C)C3=CC=C(C=C3)O C[C@H]1C(OC2=C(C=C(C=C12)OC)CC=C)C3=CC=C(C=C3)O 2 TCMID_I_5643 itcm_i_27229 27230 dihydroisocucurbitacin-beta-25-acetate 5316724 CC(=O)OC(C)(C)CCC(=O)[C@@](C)(C1C(CC2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O CC(=O)OC(C)(C)CCC(=O)[C@@](C)(C1C(CC2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O 0 TCMID_I_30351 itcm_i_27230 27231 dihydrokoumine 5316727 CN1CC2(C3CC4C5C2(CC1C3CO4)C6=CC=CC=C6N5)C=C CN1CC2(C3CC4C5C2(CC1C3CO4)C6=CC=CC=C6N5)C=C 1 SMIT15080 TCMID_I_5660 itcm_i_27231 27232 delta2,4-dihydrophthalic anhydride 5316734 C1C=CC=C2C1C(=O)OC2=O C1C=CC=C2C1C(=O)OC2=O 0 TCMID_I_25921 itcm_i_27232 27233 dihydrosecurinine 5316736 C1CCN2[C@@H](C1)C34CC2CC=C3CC(=O)O4 C1CCN2[C@@H](C1)C34CC2CC=C3CC(=O)O4 0 SMIT15090 TCMID_I_5711 itcm_i_27233 27234 dihydrositsirikine 5316739 CCC1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 CCC1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 2 TCMID_I_5715 itcm_i_27234 27235 dihydroverticillatine 5316747 COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O COC1=C(C2=C(C=C1)C3CC(CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O 2 SMIT01196 TCMID_I_5735 itcm_i_27235 27236 eugenylglucoside 5316750 C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_7524 itcm_i_27236 27237 3,4-dihydroxydihydgaroaroiuran 5316758 C[C@]1([C@H](CCC2(C13C[C@H](CC2)C(C3)(C)C)C)O)O C[C@]1([C@H](CCC2(C13C[C@H](CC2)C(C3)(C)C)C)O)O 0 SMIT01031 TCMID_I_25911 itcm_i_27237 27238 agastachoside 5316761 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O 3 TCMID_I_709 itcm_i_27238 27239 cowagarcinone b 5316764 CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)OC)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)OC)OC)C 3 TCMID_I_4196 | TCMID_I_4197 itcm_i_27239 27240 1,3-dihydroxy-4,5-dimethoxyxanthone 5316765 COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O)O 3 TCMID_I_5839 itcm_i_27240 27241 1,3-dihydroxy-4,5-dimethoxyxanthone-1-o-β-d-glucopyranoside 5316767 COC1=CC=CC2=C1OC3=C(C(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC COC1=CC=CC2=C1OC3=C(C(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC 3 TCMID_I_5846 | TCMID_I_25907 itcm_i_27241 27242 1,3-dihydroxy-4,5-dimethoxyxanthone-3-o-β-d-glucopyranoside 5316768 COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_5847 | TCMID_I_25908 itcm_i_27242 27243 6,7-dihydroxy-1,1-dimethyl-n-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline 5316770 CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C 1 TCMID_I_5854 itcm_i_27243 27244 2,7-dihydroxy-1,6-dimethylpyrene 5316773 CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O 3 TCMID_I_5860 | TCMID_I_35102 itcm_i_27244 27245 1beta,9alpha-dihydroxy-4beta,20-epoxy-2alpha,5alpha,7beta,10beta,13alpha-penta-acetoxytax-11-ene 5316777 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C 0 TCMID_I_25903 itcm_i_27245 27246 5,4'-dihydroxy-[2''-(1-hydroxy-1-methyl-ethyl)dihydrofurano]-(7,8:5'',4'')flavanone 5316782 CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)O CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)O 2 TCMID_I_5918 itcm_i_27246 27247 5alpha,9alpha-dihydroxymatrine 5316791 C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O C1CC2C3CC(CN4C3C(CCC4)(CN2C(=O)C1)O)O 0 SMIT01028 TCMID_I_25896 itcm_i_27247 27248 2',6'-dihydroxy-4'-methoxychalcone 5316793 COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O 2 TCMID_I_5967 itcm_i_27248 27249 ophiopogonone e 5316797 CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O 2 TCMID_I_16130 itcm_i_27249 27250 6-(2',3'-dihydroxy-3'-methylbutyl)-7-acetoxy-2h-1-benzopyran-2-one 5316799 CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)CC(C(C)(C)O)O CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)CC(C(C)(C)O)O 2 TCMID_I_6025 itcm_i_27250 27251 1,7-dihydroxy-2,3-methylenedioxyxanthone 5316803 C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O C1OC2=C(O1)C(=C3C(=C2)OC4=C(C3=O)C=C(C=C4)O)O 3 TCMID_I_6030 itcm_i_27251 27252 (1r,4r,4as,7as)-4,7-dihydroxymethyl-1-hy-droxyl-1,4,4a,7a-tetrahydrocyclopenta-6-ene[e]pyran-3-one 5316805 C1C=C([C@@H]2[C@H]1[C@@H](C(=O)O[C@H]2O)CO)CO C1C=C([C@@H]2[C@H]1[C@@H](C(=O)O[C@H]2O)CO)CO 0 TCMID_I_6034 itcm_i_27252 27253 (1r,4r,4as,7as)-4,7-dihydroxymethyl-1-methoxyl-1,4,4a,7a-tetrahydrocyclopenta-6-ene[e]pyran-3-one 5316806 CO[C@H]1[C@H]2[C@H](CC=C2CO)[C@@H](C(=O)O1)CO CO[C@H]1[C@H]2[C@H](CC=C2CO)[C@@H](C(=O)O1)CO 0 TCMID_I_6037 itcm_i_27253 27254 (1r,4s,4as,7as)-4,7-dihydroxymethyl-1-methoxyl-1,4,4a,7a-tetrahydrocyclopenta-6-ene[e]pyran-3-one 5316808 CO[C@H]1[C@H]2[C@H](CC=C2CO)[C@H](C(=O)O1)CO CO[C@H]1[C@H]2[C@H](CC=C2CO)[C@H](C(=O)O1)CO 0 TCMID_I_6038 itcm_i_27254 27255 7-(2',6'-dihydroxy-7'-methyl-3'-methyleneocta-7'-en-1-oxy)-8-methoxycoumarin 5316809 CC(=C)C(CCC(=C)C(COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)O)O CC(=C)C(CCC(=C)C(COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)O)O 2 TCMID_I_6039 itcm_i_27255 27256 9,12-dihydroxy-15-nodecenoic acid 5316811 CCC/C=C/CCC(CCC(CCCCCCCC(=O)O)O)O CCC/C=C/CCC(CCC(CCCCCCCC(=O)O)O)O 0 TCMID_I_25887 itcm_i_27256 27257 3,7-dihydroxy-5-octanolide 5316812 CC(CC1CC(CC(=O)O1)O)O CC(CC1CC(CC(=O)O1)O)O 0 TCMID_I_6055 itcm_i_27257 27258 3beta,16beta-dihydroxy-olean-12-en-15-one 5316814 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C 0 TCMID_I_25885 itcm_i_27258 27259 3',5'-dihydroxy-3,4',5',6,7-pentamethoxy flavone 5316815 COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)OC 3 TCMID_I_25884 itcm_i_27259 27260 3-(3,4-dihydroxyphenyl)-2-propenoicacid(z, e)-2-(3,4-dihydroxyphenyl)ethenyl ester 5316819 C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_6094 | TCMID_I_25880 MOL006191 itcm_i_27260 27261 ent-16,18-dihydroxy-8(14)-pimaren-15-one 5316823 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3C2(CCC[C@]3(C)CO)C)C(=O)CO C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3C2(CCC[C@]3(C)CO)C)C(=O)CO 0 TCMID_I_6097 itcm_i_27261 27262 17alpha,20r-dihydroxypregn-3,16-dione 5316824 CC([C@]1(C(=O)CC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)O)O CC([C@]1(C(=O)CC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)O)O 0 TCMID_I_25877 itcm_i_27262 27263 15alpha,20beta-dihydroxy-delta4-pregnen-3-one 5316825 C[C@@H](C1CC(C2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)O)O C[C@@H](C1CC(C2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)O)O 0 TCMID_I_25876 itcm_i_27263 27264 3,4-dihydroxyrottlerin 5316826 CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O 3 SMIT15130 TCMID_I_6110 itcm_i_27264 27265 dihydroxyrutaecarpine 5316828 C[C@@]12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3 C[C@@]12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3 3 TCMID_I_25875 itcm_i_27265 27266 n-(1',4'-dihydroxy-1',2',3',4'-tetrahydrophth-yl)-propyl-n-diphenylmethyl-n-3,3-dimethyl-butylamine 5316831 CC(C)(C)CCN(CCCC1(CCC(C2=CC=CC=C21)O)O)C(C3=CC=CC=C3)C4=CC=CC=C4 CC(C)(C)CCN(CCCC1(CCC(C2=CC=CC=C21)O)O)C(C3=CC=CC=C3)C4=CC=CC=C4 3 TCMID_I_6143 itcm_i_27266 27267 3,5-dihydroxy-6,7,3',4'-tetramethoxyflavone 5316832 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)OC 3 TCMID_I_6145 MOL007417 itcm_i_27267 27268 3,4-dihydroxy-6,7,3',4'-tetramethoxyflavonol 5316834 COC1=C(C=C(C=C1)C2=C(C(C3=CC(=C(C=C3O2)OC)OC)O)O)OC COC1=C(C=C(C=C1)C2=C(C(C3=CC(=C(C=C3O2)OC)OC)O)O)OC 2 SMIT15135 TCMID_I_6150 itcm_i_27268 27269 (24z)-3beta,27-dihydroxy-7,24-titucalladien-21-al 5316835 C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(C4(C)C)O)C)C)C)/CO C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(C4(C)C)O)C)C)C)/CO 0 TCMID_I_25872 itcm_i_27269 27270 1,8-dihydroxy-3,4,7-trimethoxyxanthone 5316838 COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)OC)O)O COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)OC)O)O 3 TCMID_I_6165 itcm_i_27270 27271 2alpha,3beta-dihydroxyurs-12,19-dien-23,28-oic acid 5316840 CC1=C(C2C(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)[C@@H](C1)C(=O)O)C CC1=C(C2C(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)[C@@H](C1)C(=O)O)C 0 TCMID_I_25868 itcm_i_27271 27272 4'-dihydroxywogonin 5316843 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O 3 TCMID_I_25865 itcm_i_27272 27273 3',4'-dihydroxywogonin 5316844 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC 3 SMIT18991 TCMID_I_25864 itcm_i_27273 27274 7beta,12-dimethoxy-8,11,13-abietatrien-11-ol 5316852 CC(C)C1=C(C(=C2C(=C1)[C@H](CC3[C@@]2(CCCC3(C)C)C)OC)O)OC CC(C)C1=C(C(=C2C(=C1)[C@H](CC3[C@@]2(CCCC3(C)C)C)OC)O)OC 1 SMIT00916 TCMID_I_25856 itcm_i_27274 27275 3,8-dimethoxy-5,7-dihydroxy-3',4'-methylenedi-oxyflavone 5316853 COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)O 3 TCMID_I_6217 itcm_i_27275 27276 2,3-dimethoxy-9,10-dihydroxy-n-methyl-tetrahydroprotoberberine quaterry salt 5316854 C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC 2 TCMID_I_6218 itcm_i_27276 27277 2,2'-dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformicanhydride 5316855 COC1=C2C3=C(C=C1O)OC4=C3C(=C(C(=C4)O)OC)C(=O)OC2=O COC1=C2C3=C(C=C1O)OC4=C3C(=C(C(=C4)O)OC)C(=O)OC2=O 4 TCMID_I_6219 | TCMID_I_30470 itcm_i_27277 27278 2,3-dimethoxyellagicacid 5316858 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC 4 TCMID_I_6223 | TCMID_I_30469 itcm_i_27278 27279 6,14-dimethoxyforesticine 5316859 CCN1C[C@@]2(CCC(C34C1[C@@H]([C@@H](C23)OC)[C@]5(C[C@@H](C6CC4C5[C@@H]6OC)OC)O)OC)COC CCN1C[C@@]2(CCC(C34C1[C@@H]([C@@H](C23)OC)[C@]5(C[C@@H](C6CC4C5[C@@H]6OC)OC)O)OC)COC 0 TCMID_I_6226 itcm_i_27279 27280 2,5-dimethoxy-4-hydroxy-[2'',3'':7,8]-furano-flavan 5316864 COC1=C2[C@@H](C[C@](OC2=C3C=COC3=C1)(C4=CC=CC=C4)OC)O COC1=C2[C@@H](C[C@](OC2=C3C=COC3=C1)(C4=CC=CC=C4)OC)O 3 TCMID_I_6241 itcm_i_27280 27281 4,8-dimethoxy-1-(2-methoxyethyl)-β-carboline 5316865 COCCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)OC COCCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)OC 3 TCMID_I_6256 | TCMID_I_25853 itcm_i_27281 27282 2,5-dimethoxy-6-methyl-3-tridecyl-1,4-benzo-quinone 5316870 CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC 0 TCMID_I_6268 itcm_i_27282 27283 6,7-dimethoxy-2-(2-phenylethyl)chromone 5316872 COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC 3 TCMID_I_6282 itcm_i_27283 27284 3,5-dimethoxystilbene 5316874 COC1=CC(=CC(=C1)/C=C/C2=CC=CC=C2)OC COC1=CC(=CC(=C1)/C=C/C2=CC=CC=C2)OC 2 SMIT15150 TCMID_I_6292 itcm_i_27284 27285 3',4'-dimethoxy-5,7,5'-trihydroxyl-flavone 3-o-α-l-rhamnopyranoside 5316875 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)OC)O)O)O)O 3 TCMID_I_6295 itcm_i_27285 27286 3,3-dimethylallyl-4-methoxy-2-quinolone 5316878 COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C 1 TCMID_I_6307 | TCMID_I_15682 | TCMID_I_25844 itcm_i_27286 27287 2,2-dimethyl-2h-1-benzopyran-6-carboxylicacid methyl ester 5316881 CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C 1 TCMID_I_6320 | TCMID_I_25841 itcm_i_27287 27288 n,n-dimethylconiine 5316883 CCCC1CCCC[N+]1(C)C CCCC1CCCC[N+]1(C)C 0 TCMID_I_6331 itcm_i_27288 27289 1-(1,5-dimethyl-4-hexenyl)-4-methyl benzene 644-30-4 5316889 CC1CCC(CC1)C(C)CCC=C(C)C CC1CCC(CC1)C(C)CCC=C(C)C 0 SMIT00920 TCMID_I_6357 itcm_i_27289 27290 (e)-4-(1,5-dimethyl-3-oxo-1,4-hexadienyl)benzoicacid 5316894 CC(=CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)O)C CC(=CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)O)C 1 TCMID_I_6389 itcm_i_27290 27291 ah18 5316895 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H](C([C@H](C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H](C([C@H](C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O 7 SMIT14195 TCMID_I_768 itcm_i_27291 27292 (r)-4-(1,5-dimethyl-3-oxo-4-hexenyl)benzoicacid 5316896 C[C@H](CC(=O)C=C(C)C)C1=CC=C(C=C1)C(=O)O C[C@H](CC(=O)C=C(C)C)C1=CC=C(C=C1)C(=O)O 1 TCMID_I_6391 itcm_i_27292 27293 (r)-4-(1,5-dimethyl-3-oxohexyl)benzoicacid 5316897 C[C@H](CC(=O)CC(C)C)C1=CC=C(C=C1)C(=O)O C[C@H](CC(=O)CC(C)C)C1=CC=C(C=C1)C(=O)O 1 TCMID_I_6392 itcm_i_27293 27294 ah20 5316901 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H](C(C([C@H]3O)OC4=C5C(=O)C=C(OC5=C(C=C4)OC6[C@H]([C@H](C(C7=C6C(=O)C=C(O7)CCC8=CC=CC=C8)O)O)O)CCC9=CC=CC=C9)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H](C(C([C@H]3O)OC4=C5C(=O)C=C(OC5=C(C=C4)OC6[C@H]([C@H](C(C7=C6C(=O)C=C(O7)CCC8=CC=CC=C8)O)O)O)CCC9=CC=CC=C9)O)O 7 SMIT14198 TCMID_I_771 itcm_i_27294 27295 n,n-dimethyltryptamine-methohydroxide 5316903 C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-] C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-] 2 TCMID_I_6418 itcm_i_27295 27296 n,n-dimethyltryptamine-n-oxide 5316905 C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-] C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-] 2 TCMID_I_25834 itcm_i_27296 27297 ah21 5316906 C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)O[C@H]5[C@H](C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)O[C@H]5[C@H](C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O 5 TCMID_I_772 itcm_i_27297 27298 dineolign 5316907 C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC(=CC=C3)OC4=C(C=CC(=C4)C5=C(C6=C(O5)C=CC(=C6)/C=C/C)C)O C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC(=CC=C3)OC4=C(C=CC(=C4)C5=C(C6=C(O5)C=CC(=C6)/C=C/C)C)O 6 TCMID_I_6422 itcm_i_27298 27299 yamogenin palmitate 5316920 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CC5C4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CC5C4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C 0 TCMID_I_22865 itcm_i_27299 27300 ailanthoidiol 5316925 CC(CCOC1=CC=C(C=C1)/C=C/CO)CO CC(CCOC1=CC=C(C=C1)/C=C/CO)CO 1 TCMID_I_775 itcm_i_27300 27301 (2,5-dioxo-4-imidazolidinyl)carbamic acid 5316927 C1(C(=O)NC(=O)N1)NC(=O)O C1(C(=O)NC(=O)N1)NC(=O)O 0 SMIT00932 TCMID_I_25824 itcm_i_27301 27302 dipetaline 5316928 CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C 2 TCMID_I_6483 itcm_i_27302 27303 trans-1,7-diphenyl-1-hepten-5-ol 5316931 C1=CC=C(C=C1)CCC(CC/C=C/C2=CC=CC=C2)O C1=CC=C(C=C1)CCC(CC/C=C/C2=CC=CC=C2)O 2 TCMID_I_6486 itcm_i_27303 27304 dicinomenine 5316941 CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC 2 TCMID_I_25816 itcm_i_27304 27305 abieta-8,12-dien-11,14-dione 5316953 CC(C)C1=CC(=O)C2=C(C1=O)CCC3[C@@]2(CCCC3(C)C)C CC(C)C1=CC(=O)C2=C(C1=O)CCC3[C@@]2(CCCC3(C)C)C 0 TCMID_I_3 itcm_i_27305 27306 dolineone 5316959 C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6 C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6 3 TCMID_I_6550 itcm_i_27306 27307 dongnoside c 5316960 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6554 itcm_i_27307 27308 dongnoside d 5316961 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6555 | TCMID_I_21371 itcm_i_27308 27309 dongnoside e 5316962 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C(C([C@H](C(O2)C)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C(C([C@H](C(O2)C)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6556 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27343 equisetrin 5317157 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O 3 TCMID_I_7221 itcm_i_27343 27344 ergoflavine 5317165 C[C@@H]1CC2[C@]3(C(=O)C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)O[C@]78C(C(C[C@H](C7(C6=O)O)OC8=O)C)O)O)OC3([C@@H]1O)C(=O)O2)O C[C@@H]1CC2[C@]3(C(=O)C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)O[C@]78C(C(C[C@H](C7(C6=O)O)OC8=O)C)O)O)OC3([C@@H]1O)C(=O)O2)O 2 TCMID_I_7236 itcm_i_27344 27345 ergosecalinine 5317169 CC(C)C1C(=O)OC(C(=O)N1)(C)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C CC(C)C1C(=O)OC(C(=O)N1)(C)NC(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C 2 TCMID_I_7241 itcm_i_27345 27346 albiflorin r1 5317181 CC1(C2(CC3C2(C(O1)CC3=O)COC(=O)C4=CC=CC=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1(C2(CC3C2(C(O1)CC3=O)COC(=O)C4=CC=CC=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 TCMID_I_27333 itcm_i_27346 27347 eriodictyol-7,3-diglucoside 5317187 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 2 SMIT15298 TCMID_I_7280 itcm_i_27347 27348 erosnine 5317189 C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C6C(=C5)C=CO6)OC4=O C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C6C(=C5)C=CO6)OC4=O 5 TCMID_I_7288 itcm_i_27348 27349 erosone 5317190 COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC 3 TCMID_I_7289 itcm_i_27349 27350 ervadivaricatine a 5317192 CC[C@@H]1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C CC[C@@H]1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C 4 SMIT15304 TCMID_I_7291 itcm_i_27350 27351 albopetasin 5317196 C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](CCC3)C)C)OC=C2C C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](CCC3)C)C)OC=C2C 1 TCMID_I_864 itcm_i_27351 27352 erypoegin c 5317198 CC(=CCC1=CC(=C(C=C1O)OC)C2COC3=CC(=CC(=C3C2=O)O)O)C CC(=CCC1=CC(=C(C=C1O)OC)C2COC3=CC(=CC(=C3C2=O)O)O)C 2 TCMID_I_7308 itcm_i_27352 27353 erypoegin d 5317199 CC(=CCC1=CC(=C(C=C1O)OC)C2COC3=CC(=CC(=C3C2=O)O)OC)C CC(=CCC1=CC(=C(C=C1O)OC)C2COC3=CC(=CC(=C3C2=O)O)OC)C 2 TCMID_I_7309 itcm_i_27353 27354 erysovine 5317203 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1 1 TCMID_I_7327 itcm_i_27354 27355 erythroculine 5317208 COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC 1 SMIT15310 TCMID_I_7336 itcm_i_27355 27356 5,4'-dihydroxy-8-(3,3-d imethylallyl)-2''-hy-droxymethyl-2''-methylpyrano[5,6:6,7]iso-flavone 5317213 CC(=CCC1=C2C(=CC3=C1OC=C(C3=O)OC4=C(C=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=CC3=C1OC=C(C3=O)OC4=C(C=C(C=C4)O)O)C=CC(O2)(C)C)C 3 TCMID_I_5848 | TCMID_I_7350 itcm_i_27356 27357 aldohypaconitine 5317220 CC(=O)O[C@]12C([C@@H]([C@]3(CC(C1C3OC(=O)C4=CC=CC=C4)C56[C@@H]7C(C2C5N(C[C@@]7(CCC6OC)COC)C=O)OC)O)OC)O CC(=O)O[C@]12C([C@@H]([C@]3(CC(C1C3OC(=O)C4=CC=CC=C4)C56[C@@H]7C(C2C5N(C[C@@]7(CCC6OC)COC)C=O)OC)O)OC)O 1 TCMID_I_877 itcm_i_27357 27358 2-(1-ethoxy-2-hydroxy)propyl-4-methoxyphenol 5317231 CCOC(C1=C(C=CC(=C1)OC)O)C(C)O CCOC(C1=C(C=CC(=C1)OC)O)C(C)O 1 TCMID_I_7405 | TCMID_I_25753 itcm_i_27358 27359 2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate 5317232 CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC 1 TCMID_I_7406 | TCMID_I_25752 itcm_i_27359 27360 7beta-ethoxy-12-methoxy-8,11,13-abietatrien-11-ol 5317233 CCO[C@H]1CC2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)C)OC)O)C CCO[C@H]1CC2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)C)OC)O)C 1 TCMID_I_25751 itcm_i_27360 27361 ethoxysanguirine 5317235 CCOC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 CCOC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 3 TCMID_I_7415 itcm_i_27361 27362 24-ethylcholesta-5,22-dien-3beta-ol palmitic acid ester 5317240 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4C(C)/C=C\C(CC)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4C(C)/C=C\C(CC)C(C)C)C)C 0 TCMID_I_25750 itcm_i_27362 27363 1-ethyl-4,8-dimethoxy-β-carboline 5317243 CCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)OC CCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)OC 3 TCMID_I_7432 | TCMID_I_30462 itcm_i_27363 27364 ethyln-docosanoylanthranilate 5317244 CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC 1 TCMID_I_7434 | TCMID_I_30461 itcm_i_27364 27365 trans-3-ethylidene-2-pyrrolidone 5317249 C/C=C\1/CCNC1=O C/C=C\1/CCNC1=O 0 TCMID_I_30347 itcm_i_27365 27366 ethylleptol b 5317254 CCOC(C)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC CCOC(C)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC 1 SMIT15333 TCMID_I_7455 itcm_i_27366 27367 ethyl-m-digallate 5317255 CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O 2 TCMID_I_7457 itcm_i_27367 27368 Cretine 5317256 CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC CCC1=NC=C(C2=C1NC3=CC=CC=C32)OC 3 TCMID_I_7458 | TCMID_I_30458 itcm_i_27368 27369 ethyl p-methoxy-cis-cinmate 5317257 COC1=CC=C(C=C1)/C=C\CC(=O)OC COC1=CC=C(C=C1)/C=C\CC(=O)OC 1 SMIT15334 TCMID_I_7459 itcm_i_27369 27370 ethylo-β-d-oleandropyranosyl-(1→4)-o-3-o-methyl-6-deoxy-β-d-allopyranoside 5317259 CCO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O[C@H]2C[C@H]([C@@H]([C@H](O2)C)O)OC)OC)O CCO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O[C@H]2C[C@H]([C@@H]([C@H](O2)C)O)OC)OC)O 0 TCMID_I_7467 itcm_i_27370 27371 (?)-eudesm-3-ene-6α-acetoxy-7α-ol 5317266 CC1=CCC[C@]2(C1[C@H]([C@@](CC2)(C(C)C)O)OC(=O)C)C CC1=CCC[C@]2(C1[C@H]([C@@](CC2)(C(C)C)O)OC(=O)C)C 0 TCMID_I_7500 itcm_i_27371 27372 eupatoranolide 5317292 CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C 0 TCMID_I_7588 itcm_i_27372 27373 eurycarpin a 5317300 CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C 3 TCMID_I_7636 MOL004915 itcm_i_27373 27374 9z,17-octadecadiene-12,14-diyne-1,11,16-triol,1-acetate 5317309 CCCCCCC/C=C\C(C#CC#CC(C=C)O)O CCCCCCC/C=C\C(C#CC#CC(C=C)O)O 0 TCMID_I_27366 itcm_i_27374 27375 farfugin b 5317317 C/C=C/CCC1=CC2=C(C=C1C)C(=CO2)C C/C=C/CCC1=CC2=C(C=C1C)C(=CO2)C 2 TCMID_I_7717 itcm_i_27375 27376 fawcettiine 5317325 CC1CC23C4CCCN2CCCC3C(C1O)C[C@H]4OC(=O)C CC1CC23C4CCCN2CCCC3C(C1O)C[C@H]4OC(=O)C 0 SMIT01418 TCMID_I_7740 itcm_i_27376 27377 fb3 5317327 C[C@@H]1CC2=C(C=C(C=C2)O)C([C@@H]1C)C3=CC=C(C=C3)O C[C@@H]1CC2=C(C=C(C=C2)O)C([C@@H]1C)C3=CC=C(C=C3)O 2 TCMID_I_7743 itcm_i_27377 27378 7-fernene 5317336 CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4C3=CCC5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4C3=CCC5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_7756 itcm_i_27378 27379 feroxin a 5317339 CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 1 TCMID_I_7761 itcm_i_27379 27380 feroxin b 5317340 CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O 3 TCMID_I_7762 itcm_i_27380 27381 2''-o-feruloylaloesin 5317343 CC1=CC(=C(C2=C1C(=O)CC(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O CC1=CC(=C(C2=C1C(=O)CC(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O 2 SMIT15393 TCMID_I_7770 itcm_i_27381 27382 3β-trans-feruloyloxy-16β-hydroxylup-20(29)-ene 5317345 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C 1 TCMID_I_7783 | TCMID_I_27668 itcm_i_27382 27383 fissistigmoside 5317351 COC1=CC(=CC(=C1O)OC)C2C(OC3[C@H](C([C@@H](OC3O2)CO)O)O)CO COC1=CC(=CC(=C1O)OC)C2C(OC3[C@H](C([C@@H](OC3O2)CO)O)O)CO 1 TCMID_I_7802 itcm_i_27383 27384 fistucacidin 5317352 C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O 2 TCMID_I_30963 itcm_i_27384 27385 allamdin 5317353 CCC1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O)OC1=O CCC1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O)OC1=O 0 TCMID_I_915 itcm_i_27385 27386 flavaspidinin 5317355 CCCC(=O)C1=C(C(C(=C(C1O)CC2=C(C=C(C(=C2O)C(=O)CCC)O)OC)O)C)O CCCC(=O)C1=C(C(C(=C(C1O)CC2=C(C=C(C(=C2O)C(=O)CCC)O)OC)O)C)O 1 TCMID_I_7809 itcm_i_27386 27387 flavonoid ix 5317358 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O 3 TCMID_I_30966 itcm_i_27387 27388 fomannoxin acid 5317368 CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)O 1 TCMID_I_7854 itcm_i_27388 27389 formosatin b 5317372 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)OC4=C5[C@@H]([C@H](C(OC5=C(C=C34)O)(C)C)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)OC4=C5[C@@H]([C@H](C(OC5=C(C=C34)O)(C)C)O)O)CC=C(C)C)O)C 4 TCMID_I_7889 itcm_i_27389 27390 formosatin c 5317373 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C5=CC(=C6C(=C5O4)C=CC(O6)(C)C)O)O)CCC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C5=CC(=C6C(=C5O4)C=CC(O6)(C)C)O)O)CCC(O2)(C)C)C 4 TCMID_I_7890 itcm_i_27390 27391 formosatin d 5317374 CC1(CCC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C6C(=C5O4)C=CC(O6)(C)C)O)O)C CC1(CCC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C6C(=C5O4)C=CC(O6)(C)C)O)O)C 4 TCMID_I_7891 itcm_i_27391 27392 n-formylcorydamine 5317376 CN(CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2)C=O CN(CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2)C=O 3 TCMID_I_7898 itcm_i_27392 27393 1-formyl-3-hydroxyneogrifolin 5317377 CC1=C(C(=C(C(=C1C=O)O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C(C(=C(C(=C1C=O)O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1 TCMID_I_7905 itcm_i_27393 27394 1-formylneogrifolin 5317379 CC1=C(C(=CC(=C1C=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C(C(=CC(=C1C=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1 TCMID_I_7909 itcm_i_27394 27395 forrestiin a 5317380 CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3C=CC(=O)O3)(CCCC2(C)C)C)O CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3C=CC(=O)O3)(CCCC2(C)C)C)O 0 TCMID_I_7913 itcm_i_27395 27396 forsythin 5317381 COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC 2 SMIT19054 TCMID_I_29370 itcm_i_27396 27397 franchitine 5317386 CCN1C[C@@]2(CCC(C34C1OC(C=C23)C5C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC)COC CCN1C[C@@]2(CCC(C34C1OC(C=C23)C5C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC)COC 1 TCMID_I_7935 itcm_i_27397 27398 friedelan-1,3-dion-7alpha-ol 5317391 C[C@H]1C(=O)CC(=O)C2[C@@]1(C[C@H](C3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)O)C C[C@H]1C(=O)CC(=O)C2[C@@]1(C[C@H](C3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)O)C 0 TCMID_I_30975 itcm_i_27398 27399 fritillebinide a 5317405 C[C@@]12CCCC(C1CCC34C2CCC(C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)CC78CCC9[C@](C7CCC6C8)(CCCC9(C)C)C)(C)C C[C@@]12CCCC(C1CCC34C2CCC(C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)CC78CCC9[C@](C7CCC6C8)(CCCC9(C)C)C)(C)C 0 TCMID_I_7964 itcm_i_27399 27400 fukujusone 5317416 CC(=O)C1CC[C@]2([C@@]1(CCC3[C@]2(CC=C4C3(CC[C@@H](C4)O)C)O)C)O CC(=O)C1CC[C@]2([C@@]1(CCC3[C@]2(CC=C4C3(CC[C@@H](C4)O)C)O)C)O 0 TCMID_I_7991 itcm_i_27400 27401 fumotoshidin b 5317421 CC1(C2CC=C3CC(CCC3C2(CC(=O)C1O)C)(C)C(CO)O)C CC1(C2CC=C3CC(CCC3C2(CC(=O)C1O)C)(C)C(CO)O)C 0 TCMID_I_7999 itcm_i_27401 27402 fumotoshidin c 5317422 CC1(C2CC=C3CC(CCC3(C2(C=C(C1=O)O)C)C)(C)C(CO)O)C CC1(C2CC=C3CC(CCC3(C2(C=C(C1=O)O)C)C)(C)C(CO)O)C 0 TCMID_I_8000 itcm_i_27402 27403 furanodien-6-one 5317425 C/C/1=C/C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C C/C/1=C/C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C 1 TCMID_I_30143 MOL004278 itcm_i_27403 27404 furanoeremophilane-6beta,10beta-diol 5317427 C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)O)C)O C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)O)C)O 1 TCMID_I_30985 itcm_i_27404 27405 furanojaponin 5317429 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC3=C(C[C@H]2C1)OC=C3C)C)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC3=C(C[C@H]2C1)OC=C3C)C)C 1 TCMID_I_8018 | TCMID_I_30986 itcm_i_27405 27406 s-furanopetasitin 5317431 C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C 1 TCMID_I_8020 | TCMID_I_30988 itcm_i_27406 27407 cis-1-(2-furyl)-4-(2-thienyl)-1-buten-3-yne 5317432 C1=COC(=C1)/C=C\C#CC2=CC=CS2 C1=COC(=C1)/C=C\C#CC2=CC=CS2 2 TCMID_I_8030 itcm_i_27407 27408 fuscoporine 5317433 C1=CC(=C2C=C(C(=CC2=C1O)/C=C/OC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O C1=CC(=C2C=C(C(=CC2=C1O)/C=C/OC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O 3 TCMID_I_8032 itcm_i_27408 27409 fusicoserpenol a 5317434 CC(C)[C@]1(CC[C@@]2([C@@H]1CCC(=C)[C@H]3CC[C@@]([C@@H]3C2)(C)O)C)O CC(C)[C@]1(CC[C@@]2([C@@H]1CCC(=C)[C@H]3CC[C@@]([C@@H]3C2)(C)O)C)O 0 TCMID_I_8033 itcm_i_27409 27410 allomatatabiol 5317459 CC1COCC2=C(C(CC12)O)C CC1COCC2=C(C(CC12)O)C 0 TCMID_I_937 itcm_i_27410 27411 6-β-c-(2'-galloylglucopyranosyl)-5,7-dihydroxy-2-isopropylchromone 5317461 CC(C)C1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O CC(C)C1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 TCMID_I_8104 itcm_i_27411 27412 8-β-c-(2'-galloylglucopyranosyl)-5,7-dihydroxy-2-isopropylchromone 5317462 CC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O CC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 TCMID_I_8105 itcm_i_27412 27413 gamabufotalin-3-suberate 5317474 C[C@]12CC[C@@H](C[C@H]1CCC3C2C(C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O C[C@]12CC[C@@H](C[C@H]1CCC3C2C(C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O 1 TCMID_I_8122 | TCMID_I_31001 itcm_i_27413 27414 gamatin 5317476 COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5 COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5 4 TCMID_I_8123 itcm_i_27414 27415 alloxanthoxyletin 5317485 CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C 2 TCMID_I_941 itcm_i_27415 27416 ganolactone 5317519 C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C5(CCC(=O)O5)C)C)C)O)(C)C C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C5(CCC(=O)O5)C)C)C)O)(C)C 0 SMIT15499 TCMID_I_8194 itcm_i_27416 27417 gelsamydine 5317540 CC1CC2C(C1CO)C(C(=O)O2)CC(C)C3=NC4CC5(C6CC3C4CO6)C7=CC=CC=C7N(C5=O)OC CC1CC2C(C1CO)C(C(=O)O2)CC(C)C3=NC4CC5(C6CC3C4CO6)C7=CC=CC=C7N(C5=O)OC 1 SMIT15514 TCMID_I_8251 itcm_i_27417 27418 gelsemamide 5317542 C/C=C/1\CN2C3CC(C2=O)(C4CC1C3CO4)C5=CC=CC=C5NOC C/C=C/1\CN2C3CC(C2=O)(C4CC1C3CO4)C5=CC=CC=C5NOC 1 TCMID_I_8254 itcm_i_27418 27419 gelseminen-oxide 5317545 C[N+]1(CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C)[O-] C[N+]1(CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C)[O-] 1 TCMID_I_8257 | TCMID_I_31012 itcm_i_27419 27420 geniculine 5317547 CCN1C[C@]2([C@H]3C(C4C1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)O)OC(=O)C)OC)O)C(CC2O)OC)OC)COC CCN1C[C@]2([C@H]3C(C4C1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)O)OC(=O)C)OC)O)C(CC2O)OC)OC)COC 1 TCMID_I_8269 itcm_i_27420 27421 genipicacid 5317549 C1CC2=C([C@@H]1CC(=O)O)[C@H](OC2)O C1CC2=C([C@@H]1CC(=O)O)[C@H](OC2)O 0 TCMID_I_8271 itcm_i_27421 27422 gentianol 5317557 CC1C2=C(CCO1)C(C(=O)N=C2)C=O CC1C2=C(CCO1)C(C(=O)N=C2)C=O 0 SMIT19202 TCMID_I_31018 itcm_i_27422 27423 gentiatibetine 26005-36-7 5317559 CC1=NC=CC2=C1C(OCC2)O CC1=NC=CC2=C1C(OCC2)O 1 SMIT00417 TCMID_I_8298 itcm_i_27423 27424 7-geranyloxy-1,3-dihydroxyxanthone 5317563 CC(=CCC/C(=C/COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O)/C)C CC(=CCC/C(=C/COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O)/C)C 3 TCMID_I_8322 itcm_i_27424 27425 8-geranyloxy psoralen 5317564 CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C 3 SMIT15523 TCMID_I_8325 itcm_i_27425 27426 9-geranyl-terpineol 5317565 CC1=CCC(CC1)C(C)(CC/C=C(\C)/CCC=C(C)C)O CC1=CCC(CC1)C(C)(CC/C=C(\C)/CCC=C(C)C)O 0 SMIT15524 TCMID_I_8328 itcm_i_27426 27427 gerberinside 5317567 CC1=C2C(=CC=C1)OC(=O)C=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O CC1=C2C(=CC=C1)OC(=O)C=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O 2 TCMID_I_8333 itcm_i_27427 27428 gerronemin a 5317575 C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCC2=C(C(=CC=C2)O)O 2 TCMID_I_8359 itcm_i_27428 27429 gerronemin b 5317576 C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\CCCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\CCCC2=C(C(=CC=C2)O)O 2 TCMID_I_8360 itcm_i_27429 27430 gerronemin c 5317577 C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCCCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCCCCCCCCCC2=C(C(=CC=C2)O)O 2 TCMID_I_8361 itcm_i_27430 27431 gerronemin e 5317578 C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\C/C=C\CCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\C/C=C\CCC2=C(C(=CC=C2)O)O 2 TCMID_I_8363 itcm_i_27431 27432 gerronemin f 5317579 C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\C/C=C\CCCCC2=C(C(=CC=C2)O)O C1=CC(=C(C(=C1)O)O)CCCCCCC/C=C\C/C=C\CCCCC2=C(C(=CC=C2)O)O 2 TCMID_I_8364 itcm_i_27432 27433 8-gingediol 5317588 CCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O CCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O 1 SMIT19204 TCMID_I_31027 itcm_i_27433 27434 10-gingerdione 5317591 CCCCCCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O CCCCCCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O 1 SMIT19053 TCMID_I_29275 itcm_i_27434 27435 acanthifoline 5317597 CC1C2=C(CC(=O)N1)C(=CN=C2)C CC1C2=C(CC(=O)N1)C(=CN=C2)C 1 TCMID_I_77 itcm_i_27435 27436 aloe-emodin diglucoside 5317625 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO 2 TCMID_I_30111 itcm_i_27436 27437 glabcensin w 5317642 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)OC(=O)C)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)OC(=O)C)C 0 TCMID_I_8483 itcm_i_27437 27438 glabcensin x 5317643 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CC[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CC[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)C)C(=O)C2=C 0 TCMID_I_8484 itcm_i_27438 27439 aloeemodin-8-monoglucoside 5317644 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO 2 TCMID_I_971 | TCMID_I_27830 itcm_i_27439 27440 glandulone c 5317654 CC1=CC(C(=CC1=O)C(C)CC/C=C(\C)/C=O)O CC1=CC(C(=CC1=O)C(C)CC/C=C(\C)/C=O)O 0 TCMID_I_8502 itcm_i_27440 27441 globulixanthone c 5317656 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=C(C=C4)O)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=C(C=C4)O)O)O)C 3 TCMID_I_8554 itcm_i_27441 27442 globulixanthone d 5317658 CC(=CCC1=CC2=C(C(=C1O)OC)OC3=CC=CC(=C3C2=O)O)C CC(=CCC1=CC2=C(C(=C1O)OC)OC3=CC=CC(=C3C2=O)O)C 3 TCMID_I_8555 itcm_i_27442 27443 globulixanthone e 5317659 CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C CC(=CCC1=C2C(=C(C=C1)C3=C4C(=C(C(=C3OC)O)O)C(=O)C5=C(C=CC=C5O4)O)C(=O)C6=C(O2)C=C7C=CC(OC7=C6)(C)C)C 6 TCMID_I_8556 itcm_i_27443 27444 1-o-gluco-2-o-gadoleic-glyceride 5317678 CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_8596 itcm_i_27444 27445 4-o-beta-d-glucopyranosyl methyl gallate 5317705 COC(=O)C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC(=O)C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT18930 TCMID_I_25680 MOL004518 itcm_i_27445 27446 l-glutamic acid-gamma-methylamide 5317731 C(C(C(=O)N)C(=O)O)C(C(=O)O)N C(C(C(=O)N)C(=O)O)C(C(=O)O)N 0 TCMID_I_25666 itcm_i_27446 27447 gamma-glutamyl-serine 5317735 C(CC(=O)NC(CO)C(=O)O)C(C(=O)O)N C(CC(=O)NC(CO)C(=O)O)C(C(=O)O)N 0 SMIT18922 TCMID_I_25658 itcm_i_27447 27448 glyceollin iv 5317742 CC(=CCC1=CC2=C(C=C1OC)OCC3(C2OC4=C3C=CC(=C4)O)O)C CC(=CCC1=CC2=C(C=C1OC)OCC3(C2OC4=C3C=CC(=C4)O)O)C 2 TCMID_I_8804 itcm_i_27448 27449 alpinone 5317747 COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O 2 TCMID_I_989 itcm_i_27449 27450 glycyrrhisoflavanone 5317762 CC1(C=CC2=C(O1)C(=CC(=C2)C3COC4=C(C3=O)C(=CC(=C4)O)OC)O)C CC1(C=CC2=C(O1)C(=CC(=C2)C3COC4=C(C3=O)C(=CC(=C4)O)OC)O)C 2 SMIT15653 TCMID_I_8842 itcm_i_27450 27451 glyyunnsapogenin b1 5317774 CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C 0 TCMID_I_8858 itcm_i_27451 27452 glyyunnsapogenin b2 5317775 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)O)C)C 0 TCMID_I_8859 itcm_i_27452 27453 gnemonol l 5317779 C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O 6 TCMID_I_8872 itcm_i_27453 27454 gnetin f 5317782 C1=CC(=CC=C1CCC2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1CCC2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8880 itcm_i_27454 27455 gnetuhainin q 5317783 COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C=C(C=C3)/C=C/C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C=C(C=C3)/C=C/C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8890 itcm_i_27455 27456 gnetuhainin f 5317786 COC1=CC(=CC2=C1OC(=C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O COC1=CC(=CC2=C1OC(=C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O 5 TCMID_I_8883 itcm_i_27456 27457 gnetuhainin k 5317789 COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=C(C=C3)O)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=C(C=C3)O)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8888 itcm_i_27457 27458 amarasterone b 5317810 CC(C)C(CCO)CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)C)O)O)O CC(C)C(CCO)CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)C)O)O)O 0 TCMID_I_1015 itcm_i_27458 27459 gonioffithine 5317823 COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3O)OC COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3O)OC 3 TCMID_I_8936 | TCMID_I_35612 itcm_i_27459 27460 gossypetin-7-methylether 5317830 COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O 3 SMIT01132 TCMID_I_8963 MOL013307 itcm_i_27460 27461 glaucin a 5317834 C[C@@]12[C@H](C(=O)[C@@H]3C(OC4C3(C1CC(C5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)O)COC(=O)C4)(C)C)O C[C@@]12[C@H](C(=O)[C@@H]3C(OC4C3(C1CC(C5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)O)COC(=O)C4)(C)C)O 1 TCMID_I_8511 | TCMID_I_25631 itcm_i_27461 27462 gravacridonediol 5317836 CC(CO)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)O CC(CO)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)O 3 TCMID_I_8984 itcm_i_27462 27463 gravacridonediol monomethyl ether 5317837 CC(COC)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)O CC(COC)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)O 3 TCMID_I_8985 itcm_i_27463 27464 gravacridonolchlorine 5317838 CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(CO)Cl CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(CO)Cl 3 TCMID_I_8986 itcm_i_27464 27465 gravelliferone nethyl ether 5317839 CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)OC)C CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)OC)C 2 TCMID_I_25629 itcm_i_27465 27466 (-)-guaia-1(10),11-dien-15,2-olide 5317842 CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C 0 SMIT18916 TCMID_I_25624 itcm_i_27466 27467 (+)-guaia-1(10),11-dien-9-one 5317843 CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C CC1CCC2=C(C(=O)CC(CC12)C(=C)C)C 0 SMIT15689 TCMID_I_9035 itcm_i_27467 27468 quercitrin-3-o-alpha-l-arabinoside 5317847 C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_28812 MOL000998 itcm_i_27468 27469 acanthoine 5317853 COC1=C(C=C(C=C1)/C=C/C(/C=C/CN=CN)N=CN)OC COC1=C(C=C(C=C1)/C=C/C(/C=C/CN=CN)N=CN)OC 1 TCMID_I_81 itcm_i_27469 27470 gurillin h 5317858 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O 0 TCMID_I_9086 itcm_i_27470 27471 alpha-guriunene 5317859 CC1CCC2C(C2(C)C)C3=C(CC[C@H]13)C CC1CCC2C(C2(C)C)C3=C(CC[C@H]13)C 0 SMIT18912 TCMID_I_25614 itcm_i_27471 27472 gycomoside iii 5317863 C/C(=C\CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/CO C/C(=C\CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/CO 0 TCMID_I_9095 itcm_i_27472 27473 gynunol 5317868 CC1(CC(C2=C(O1)C=CC(=C2)O)O)C CC1(CC(C2=C(O1)C=CC(=C2)O)O)C 1 TCMID_I_9120 | TCMID_I_39409 itcm_i_27473 27474 gypenoside l 5317876 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C 0 TCMID_I_25607 itcm_i_27474 27475 gypenoside lv 5317883 CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C 0 TCMID_I_9159 itcm_i_27475 27476 gypenoside lvii 5317885 C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC[C@H]1C[C@@H]([C@@H]([C@H]([C@@H]1C)C)C)COC.O.O.O.O.O.O.O.O.O.O C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC[C@H]1C[C@@H]([C@@H]([C@H]([C@@H]1C)C)C)COC.O.O.O.O.O.O.O.O.O.O 0 TCMID_I_9161 itcm_i_27476 27477 gypenoside xliv 5317917 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 TCMID_I_9152 itcm_i_27477 27478 gypenoside xlv 5317919 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)O)O)O)O)O 0 TCMID_I_9153 itcm_i_27478 27479 gypenoside xxxvi 5317944 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C=O)C)C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C=O)C)C)O)O)O)O)O)O 0 TCMID_I_9144 itcm_i_27479 27480 gypenoside xxxviii 5317946 CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)C)O)C CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)C)O)C 0 TCMID_I_9146 itcm_i_27480 27481 hainmurpanin 5317952 CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C 2 TCMID_I_9192 itcm_i_27481 27482 10-amino-2,4-dimethoxyphenthrene-1-carboxylicacid lactam 5317966 COC1=CC(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC COC1=CC(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC 3 TCMID_I_1049 | TCMID_I_25598 | TCMID_I_41696 itcm_i_27482 27483 harpagideacetate 5317967 CC(=O)OCC1CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(=O)OCC1CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_31063 itcm_i_27483 27484 3-amino-2-hydroxy pentanedioicacid 5317973 C(C(C(C(=O)O)O)N)C(=O)O C(C(C(C(=O)O)O)N)C(=O)O 0 TCMID_I_1052 itcm_i_27484 27485 heliannuol l 5317987 C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O C[C@@H]1[C@@H](C[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O)O 1 TCMID_I_9292 itcm_i_27485 27486 helibisabonol b 5317990 CC1=CC(=C(C=C1O)[C@H](C)/C=C/[C@H](C(C)(C)O)O)O CC1=CC(=C(C=C1O)[C@H](C)/C=C/[C@H](C(C)(C)O)O)O 1 TCMID_I_9298 itcm_i_27486 27487 heliosupine n-oxide 5317994 C/C=C(/C)\C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-] C/C=C(/C)\C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-] 0 TCMID_I_31070 itcm_i_27487 27488 γ-amino-α-methylene butyricacid 5318003 C=C(CCN)C(=O)O C=C(CCN)C(=O)O 0 TCMID_I_1056 | TCMID_I_25590 itcm_i_27488 27489 hemisceramide 5318004 CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)C([C@@H](CCCCCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)C([C@@H](CCCCCCCCCCCCCCCCC)O)O)O 0 TCMID_I_9350 itcm_i_27489 27490 hemislienoside 5318005 COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 2 TCMID_I_9351 itcm_i_27490 27491 hemistriterpene ether 5318006 CC(=CCCC1(C2CCC3(C2(C(O1)CC4C3CCC5C4(CCCC5(C)C)C)C)C)C)C CC(=CCCC1(C2CCC3(C2(C(O1)CC4C3CCC5C4(CCCC5(C)C)C)C)C)C)C 0 TCMID_I_9352 itcm_i_27491 27492 hentriacontanol-6 5318007 CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O 0 SMIT15715 TCMID_I_9363 itcm_i_27492 27493 heptacosylheptacosate 5318008 CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_9371 | TCMID_I_31075 itcm_i_27493 27494 heptacosyl melissate 5318009 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_9372 itcm_i_27494 27495 5-(heptadec-12e-enyl)resorcinol 5318012 CCCC/C=C/CCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCC/C=C/CCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_9386 MOL005298 itcm_i_27495 27496 heptadec-1,7,9-trien-11,13,15-triyne 5318013 CC#CC#CC#C/C=C/C=C\CCCCC=C CC#CC#CC#C/C=C/C=C\CCCCC=C 0 SMIT15724 TCMID_I_9389 itcm_i_27496 27497 heptatriacontanyl eicosanoate 5318016 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC 0 TCMID_I_9411 itcm_i_27497 27498 heramandiol 5318019 CC(CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(CO)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 TCMID_I_31087 itcm_i_27498 27499 hesperetin-5-glucoside 69651-80-5 5318029 COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C([C@H](C([C@H](O4)CO)O)O)O)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C([C@H](C([C@H](O4)CO)O)O)O)O)O 2 SMIT01176 TCMID_I_9456 itcm_i_27499 27500 5α-o-(3'-amino-3'-phenylpropionyl)nicotaxine 5318036 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C 2 TCMID_I_1062 | TCMID_I_25584 itcm_i_27500 27501 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene 5318038 CC#CC#C/C=C/1\C=CC2(C1=O)CCCC2=O CC#CC#C/C=C/1\C=CC2(C1=O)CCCC2=O 0 SMIT00884 TCMID_I_31095 itcm_i_27501 27502 hexahydrocurcumin 36062-05-2 5318039 COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O 2 SMIT00505 TCMID_I_9497 itcm_i_27502 27503 hexahydroxytaxadiene 5318040 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)O)C)O)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)O)C)O)O 0 TCMID_I_9504 itcm_i_27503 27504 (z)-3-hexenyl-β-d-glucopyranoside 5318045 CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_9527 | TCMID_I_31104 itcm_i_27504 27505 amlaicacid 5318051 COC(=O)C1C(C(CC(=O)O1)C(=O)O)C2=C(C(=C(C=C2C(=O)OC3C(CC(OC3OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)O)O COC(=O)C1C(C(CC(=O)O1)C(=O)O)C2=C(C(=C(C=C2C(=O)OC3C(CC(OC3OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)O)O 2 TCMID_I_1065 itcm_i_27505 27506 holafrine 5318064 CC1[C@H]2CCC3[C@]2(CN1)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C CC1[C@H]2CCC3[C@]2(CN1)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C 0 TCMID_I_9577 itcm_i_27506 27507 holarrhetine 5318071 CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C 0 TCMID_I_9584 itcm_i_27507 27508 ampelopsin b 5318088 C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O 4 TCMID_I_1077 itcm_i_27508 27509 humulane 5318100 CC1CCCC(CCC(CCC1)(C)C)C CC1CCCC(CCC(CCC1)(C)C)C 0 SMIT15788 TCMID_I_9666 itcm_i_27509 27510 α-humulenol acetate 5318106 C/C/1=C\CCC(=C)[C@@H](CC(/C=C/C1)(C)C)OC(=O)C C/C/1=C\CCC(=C)[C@@H](CC(/C=C/C1)(C)C)OC(=O)C 0 TCMID_I_9673 | TCMID_I_31123 itcm_i_27510 27511 ampelopsisin 5318107 CC(CO)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC CC(CO)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC 2 TCMID_I_1079 itcm_i_27511 27512 3beta-hydoxylanosta-7,9(11),24-trien-21-oic acid 5318115 CC(=CCCC(C1CCC2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C CC(=CCCC(C1CCC2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C 0 TCMID_I_31127 itcm_i_27512 27513 hydrangeicacid 5318116 C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O 2 SMIT19237 TCMID_I_9698 | TCMID_I_31128 itcm_i_27513 27514 18alpha-hydroglycyrrhetic acid 5318119 C[C@]12CC[C@@](CC1(C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C(=O)O)O C[C@]12CC[C@@](CC1(C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C(=O)O)O 0 SMIT01033 TCMID_I_31133 itcm_i_27514 27515 amphibine d 5318120 CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(CC4=CC=CC=C4)N(C)C 2 TCMID_I_1081 | TCMID_I_25581 itcm_i_27515 27516 (?)-2β-hydroperoxykolavelool 5318122 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)OO)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)OO)C 0 TCMID_I_9730 itcm_i_27516 27517 10α-hydroperoxy-guaia-1,11-diene 5318124 CC(=C)C(CCC1(C2CC3C1(C3C2)C)C)OO CC(=C)C(CCC1(C2CC3C1(C3C2)C)C)OO 0 TCMID_I_9727 itcm_i_27517 27518 hydroxy-γ-sanshool 5318129 C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NC(C)(C)O C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NC(C)(C)O 0 TCMID_I_9741 | TCMID_I_19283 itcm_i_27518 27519 10-hydroxyacetylbaccatin vi 5318131 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO 1 SMIT15801 TCMID_I_9762 itcm_i_27519 27520 (2r)-hydroxy-4-(9-adenyl)butyric acid 5318134 C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N 2 TCMID_I_31139 itcm_i_27520 27521 5-hydroxyalizarin-1-methylether 5318136 COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)O COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)O 2 TCMID_I_9770 | TCMID_I_31140 MOL006458 itcm_i_27521 27522 2-hydroxyangustidienolide 5318146 CC(=O)O[C@H]1C(C(C2(C3=C(CC1(C2=O)O)C4=CC(=O)OC(C4(CC3)C)C5=COC=C5)C)CC(=O)OC)(C)C CC(=O)O[C@H]1C(C(C2(C3=C(CC1(C2=O)O)C4=CC(=O)OC(C4(CC3)C)C5=COC=C5)C)CC(=O)OC)(C)C 1 SMIT15807 TCMID_I_9786 itcm_i_27522 27523 10-hydroxyangustine 5318147 C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)O C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)O 4 TCMID_I_9787 itcm_i_27523 27524 7-epi-19-hydroxybaccatin iii 5318151 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C 1 TCMID_I_6933 | TCMID_I_9811 itcm_i_27524 27525 amsosinine 5318152 C[C@@]1([C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](CO1)C(=O)OC)NC5=CC=CC=C45)O C[C@@]1([C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](CO1)C(=O)OC)NC5=CC=CC=C45)O 2 TCMID_I_1089 itcm_i_27525 27526 p-hydroxybenzoyl calleryanin 5318154 C1=CC(=CC=C1C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_9819 itcm_i_27526 27527 10-(beta-hydroxybutyryl)-10-deacetylbaccatin i 5318160 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)CC(C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)CC(C)O 1 SMIT19245 TCMID_I_31162 itcm_i_27527 27528 (12r)-12-hydroxy cascarill one 5318164 C[C@@H]1CC[C@]2([C@@H](CC(=O)C[C@@H]2[C@@]1(C)C[C@H](C3=COC=C3)O)C)C C[C@@H]1CC[C@]2([C@@H](CC(=O)C[C@@H]2[C@@]1(C)C[C@H](C3=COC=C3)O)C)C 1 TCMID_I_9896 itcm_i_27528 27529 (22r)-22-hydroxycimigenol 5318167 C[C@@H]1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O)O C[C@@H]1C(C2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O)O 0 TCMID_I_9905 itcm_i_27529 27530 cis-p-hydroxycinmoylrutaevin 5318173 C[C@@]12[C@H](C(=O)[C@H]3[C@]4(C1CCC5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)COC(=O)C[C@@H]4OC3(C)C)OC(=O)/C=C\C8=CC=C(C=C8)O C[C@@]12[C@H](C(=O)[C@H]3[C@]4(C1CCC5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)COC(=O)C[C@@H]4OC3(C)C)OC(=O)/C=C\C8=CC=C(C=C8)O 2 TCMID_I_9912 itcm_i_27530 27531 16-hydroxycolubrine(beta) 5318175 COC1=CC2=C(C=C1)N3[C@@H]4C25CCN6C5(CC7C4C(CC3=O)OCC=C7C6)O COC1=CC2=C(C=C1)N3[C@@H]4C25CCN6C5(CC7C4C(CC3=O)OCC=C7C6)O 1 SMIT01086 TCMID_I_31170 itcm_i_27531 27532 7alpha-hydroxyconessine 5318176 CC1CC2C3C(CC[C@]24[C@H]1C(N(C4)C)C)[C@]5(CC[C@@H](CC5=CC3O)C(C)C)C CC1CC2C3C(CC[C@]24[C@H]1C(N(C4)C)C)[C@]5(CC[C@@H](CC5=CC3O)C(C)C)C 0 SMIT01145 TCMID_I_31171 itcm_i_27532 27533 hydroxycoriatin 5318177 CC12C(C3C(C(C1(C4C(C25CO5)O4)O)C(=O)O3)C(C)(C)O)O CC12C(C3C(C(C1(C4C(C25CO5)O4)O)C(=O)O3)C(C)(C)O)O 0 TCMID_I_9934 itcm_i_27533 27534 26-hydroxy-dammara-20,24-dien-3-one 5318180 C/C(=C\CCC(=C)C1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO C/C(=C\CCC(=C)C1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO 0 SMIT00970 TCMID_I_9956 itcm_i_27534 27535 16beta-hydroxy-dammare-20(22),25-dien-3-one 5318181 CC(=C)CC/C=C(/C)\C1[C@H](CC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O CC(=C)CC/C=C(/C)\C1[C@H](CC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 TCMID_I_31172 itcm_i_27535 27536 14β-hydroxy-10-deacetylbaccatin iii 5318183 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1O)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O 1 TCMID_I_9961 | TCMID_I_31174 itcm_i_27536 27537 1beta-hydroxy-7beta-deacetyoxy-1alpha-hydroxybaccatin i 5318184 CC1=C2[C@H]([C@@H]([C@@]3([C@@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_31175 itcm_i_27537 27538 17-hydroxy-11-desoxy-corticosterone 5318189 C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3(CC[C@]4(C(=O)CO)O)C)C C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3(CC[C@]4(C(=O)CO)O)C)C 0 TCMID_I_31179 itcm_i_27538 27539 4-hydroxydihydroagarofuran 5318190 C[C@]1(CCCC2(C13C[C@H](CC2)C(O3)(C)C)C)O C[C@]1(CCCC2(C13C[C@H](CC2)C(O3)(C)C)C)O 0 SMIT00784 TCMID_I_9995 itcm_i_27539 27540 19-(s)-hydroxydihydrogelsevirine 5318192 CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6N(C4=O)OC)C)O CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6N(C4=O)OC)C)O 1 TCMID_I_10001 itcm_i_27540 27541 19-(r)-hydroxydihydrokoumine 5318193 CC(C12CN(C3CC14C5=CC=CC=C5N=C4C6CC2C3CO6)C)O CC(C12CN(C3CC14C5=CC=CC=C5N=C4C6CC2C3CO6)C)O 1 TCMID_I_10002 | TCMID_I_10003 itcm_i_27541 27542 amurenisin 5318194 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O 4 TCMID_I_1090 itcm_i_27542 27543 7-hydroxydihydromatatabiether 5318195 CC1COC2(CCC1C2CO)C CC1COC2(CCC1C2CO)C 0 TCMID_I_10007 itcm_i_27543 27544 7-hydroxy-6,8-dimethoxy coumarin 5318198 COC1=C(C(=C2C(=C1)C(=O)C=CO2)OC)O COC1=C(C(=C2C(=C1)C(=O)C=CO2)OC)O 2 TCMID_I_10016 itcm_i_27544 27545 4-hydroxy-2',6'-dimethoxydihydrochalcone 5318199 COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)O COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)O 2 TCMID_I_10018 itcm_i_27545 27546 11-hydroxy-14,15α-epoxytabersonine 5318208 CCC12CC(=C3[C@@]4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC CCC12CC(=C3[C@@]4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC 1 SMIT00950 TCMID_I_10092 | TCMID_I_31188 itcm_i_27546 27547 hydroxyevodiamine 1238-43-3 5318211 CN1C2=CC=CC=C2C(=O)N3C1(C4=C(CC3)C5=CC=CC=C5N4)O CN1C2=CC=CC=C2C(=O)N3C1(C4=C(CC3)C5=CC=CC=C5N4)O 3 SMIT00342 TCMID_I_10116 itcm_i_27547 27548 10β-hydroxyfuranoeremophilan-6β-yl-2'ξ-methylbutanoate 5318213 CCC(C)C(=O)O[C@@H]1C2=C(C[C@@]3([C@]1([C@H](CCC3)C)C)O)OC=C2C CCC(C)C(=O)O[C@@H]1C2=C(C[C@@]3([C@]1([C@H](CCC3)C)C)O)OC=C2C 1 TCMID_I_10132 | TCMID_I_31193 itcm_i_27548 27549 11-hydroxyhumantenine 5318224 C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC)C C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC)C 1 TCMID_I_10167 | TCMID_I_31200 itcm_i_27549 27550 7-hydroxy-2-(2-hydroxy)propyl-5-methyl-benzopyran-gamma-one 5318230 CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O 2 TCMID_I_31204 itcm_i_27550 27551 hydroxyisopiloselloidone 5318238 CC(C)CC(=O)C1=CC(=CC(=C1O)/C=C/C(C)(C)O)C(=O)C CC(C)CC(=O)C1=CC(=CC(=C1O)/C=C/C(C)(C)O)C(=O)C 1 TCMID_I_10253 itcm_i_27551 27552 12-hydroxykirenol 5318241 CC1(CC(CC2(C1CCC3=CC(C(CC32)O)(C)C(CO)O)C)O)CO CC1(CC(CC2(C1CCC3=CC(C(CC32)O)(C)C(CO)O)C)O)CO 0 TCMID_I_10288 itcm_i_27552 27553 (+)-2α-hydroxykolavelool 5318243 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)O)C 0 TCMID_I_10290 | TCMID_I_10291 itcm_i_27553 27554 5-hydroxylapachol 5318245 CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C 1 TCMID_I_10312 itcm_i_27554 27555 (1r,4s,4 as,7s,7 as)-7-hydroxyl-4-hydroxy-methyl-7-methyl-1-methoxyl-1,4,4a,7a-tetrahy drocyclopenta[ e]-pyran-3-one 5318246 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC(=O)[C@@H]2CO)OC)O C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC(=O)[C@@H]2CO)OC)O 0 TCMID_I_10321 itcm_i_27555 27556 (1s,4r,4 as,7s,7 as)-7-hydroxyl-4-hydroxy-methyl-7-methyl-1-methoxyl-1,4,4a,7a-tetrahy drocyclopenta[ e]-pyran-3-one 5318247 C[C@@]1(CC[C@H]2[C@@H]1[C@H](OC(=O)[C@H]2CO)OC)O C[C@@]1(CC[C@H]2[C@@H]1[C@H](OC(=O)[C@H]2CO)OC)O 0 TCMID_I_10322 itcm_i_27556 27557 (1r,4r,4 as,7s,7 as)-7-hydroxyl-4-hydroxy-methyl-7-methyl-1-methoxyl-1,4,4a,7a-tetrahy drocyclopenta[e]-pyran-3-one 5318248 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC(=O)[C@H]2CO)OC)O C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC(=O)[C@H]2CO)OC)O 0 TCMID_I_10320 itcm_i_27557 27558 hydroxymangiferolic acid 5318257 CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C 0 TCMID_I_31214 itcm_i_27558 27559 hydroxymangiferonic acid 5318258 CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C 0 TCMID_I_31215 itcm_i_27559 27560 15α-hydroxymansumbinone 5318259 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C=C4)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C=C4)O)C)C)(C)C 0 TCMID_I_10360 itcm_i_27560 27561 5-hydroxymatatabiether 5318260 CC1COC2(C(CC1C2=C)O)C CC1COC2(C(CC1C2=C)O)C 0 TCMID_I_10364 itcm_i_27561 27562 10β-hydroxy-6β-methoxy-furanoeremophilane 5318265 C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC)C)O C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC)C)O 1 TCMID_I_10405 | TCMID_I_31219 itcm_i_27562 27563 (-)-3-hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan 69626-65-9 5318269 COC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O COC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O 2 SMIT00891 TCMID_I_31222 itcm_i_27563 27564 8-hydroxy-11-methoxy-[1,3]dioxolo[4,5-b]xanthen-10-one 5318271 COC1=C2C(=CC3=C1OCO3)OC4=C(C2=O)C=C(C=C4)O COC1=C2C(=CC3=C1OCO3)OC4=C(C2=O)C=C(C=C4)O 3 TCMID_I_10422 | TCMID_I_31223 itcm_i_27564 27565 4-hydroxy-3-methoxystrychnine 5318281 COC1=C(C2=C(C=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2C46)O COC1=C(C2=C(C=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2C46)O 1 SMIT01040 TCMID_I_10458 itcm_i_27565 27566 5alpha-hydroxy-2alpha-(alpha-methylbutyryl)-oxy-7beta,9alpha,10beta-triacetoxy-4(20),11-taxadiene 5318282 CCC(C)C(=O)O[C@H]1[C@@H]2C(=C)[C@H](C[C@@H]([C@]2([C@H]([C@@H](C3=C(CCC1C3(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O CCC(C)C(=O)O[C@H]1[C@@H]2C(=C)[C@H](C[C@@H]([C@]2([C@H]([C@@H](C3=C(CCC1C3(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 SMIT00866 TCMID_I_31229 itcm_i_27566 27567 1-hydroxymethyl-β-carboline 5318284 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO 3 TCMID_I_10478 | TCMID_I_31231 itcm_i_27567 27568 5-hydroxy-6-methylchromone-7-o-β-d-gluco-side 5318285 CC1=C(C=C2C(=C1O)C(=O)CCO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C=C2C(=C1O)C(=O)CCO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_10480 itcm_i_27568 27569 3-hydroxyneogrifolin 5318298 CC1=CC(=C(C(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O CC1=CC(=C(C(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O 1 TCMID_I_10537 itcm_i_27569 27570 21-hydroxy-30-norhopan-22-one 5318299 CC(=O)[C@]1(CCC2([C@H]1CCC3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O CC(=O)[C@]1(CCC2([C@H]1CCC3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O 0 SMIT01038 TCMID_I_10540 itcm_i_27570 27571 19-hydroxy-13-oxobaccatin iii 5318305 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C 1 TCMID_I_10557 itcm_i_27571 27572 3-hydroxy-2-oxo-3-fridelen-20alpha-carboxylic acid 5318307 CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O 0 TCMID_I_31246 itcm_i_27572 27573 (24z)-27-hydroxy-3-oxo-7,24-tirucalladien-21-al 5318310 C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO 0 SMIT01135 TCMID_I_31247 itcm_i_27573 27574 alpha-amyrin laurate 5318312 CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5[C@H](C(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)C)C)C CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5[C@H](C(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)C)C)C 0 TCMID_I_30582 itcm_i_27574 27575 9-hydroxy-10-,12-pentadecadienoic acid 5318313 CC/C=C/C=C/C(CCCCCCCC(=O)O)O CC/C=C/C=C/C(CCCCCCCC(=O)O)O 0 TCMID_I_31250 itcm_i_27575 27576 2-(p-hydroxyphenoxy)-5,7-dihydroxy-6-isopentenylchromone 5318314 CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C 3 TCMID_I_10601 itcm_i_27576 27577 6-hydroxy-2-(2-phenylethyl)chromone 5318315 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O 3 TCMID_I_10615 itcm_i_27577 27578 beta-amyrin laurate 5318316 CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5CC(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)(C)C)C CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC=C4C5CC(CC[C@@]5(CCC4([C@@]3(CCC2(C1(C)C)C)C)C)C)(C)C)C 0 TCMID_I_30583 itcm_i_27578 27579 4-[(4-hydroxyphenyl)methoxy]benzenemethanol 5318319 C1=CC(=CC=C1CO)OCC2=CC=C(C=C2)O C1=CC(=CC=C1CO)OCC2=CC=C(C=C2)O 2 TCMID_I_10626 itcm_i_27579 27580 m-hydroxyphenylpyruvicacid 5318321 C1=CC(=CC(=C1)O)CC(=O)C(=O)O C1=CC(=CC(=C1)O)CC(=O)C(=O)O 1 SMIT19261 TCMID_I_10639 | TCMID_I_31260 itcm_i_27580 27581 o-hydroxyphenylpyruvic acid 5318322 C1=CC=C(C(=C1)CC(=O)C(=O)O)O C1=CC=C(C(=C1)CC(=O)C(=O)O)O 1 TCMID_I_31261 itcm_i_27581 27582 hydroxypiloselloidone 5318323 CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C 1 TCMID_I_10645 itcm_i_27582 27583 7beta-hydroxy-l-pimara-8(14),15-dien-19-oic acid 5318326 C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3C2(CCC[C@@]3(C)C(=O)O)C)O)C=C C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3C2(CCC[C@@]3(C)C(=O)O)C)O)C=C 0 TCMID_I_31264 itcm_i_27583 27584 (+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside 5318327 COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_31265 itcm_i_27584 27585 (+)-1-hydroxypinoresinol-4''-o-beta-d-glucopyranoside 5318329 COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT19263 TCMID_I_31267 itcm_i_27585 27586 beta-amyrin linoleate 5318331 CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_30585 itcm_i_27586 27587 11-hydroxyrankinidine 122590-03-8? 5318332 C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC 1 SMIT01195 TCMID_I_10670 itcm_i_27587 27588 4-hydroxyrottlerin 5318333 CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O 3 TCMID_I_10681 itcm_i_27588 27589 3beta-hydroxysandara copimaric acid 5318337 C[C@@]1(CCC2C(=C1)CCC3[C@@]2(CC[C@@H]([C@@]3(C)C(=O)O)O)C)C=C C[C@@]1(CCC2C(=C1)CCC3[C@@]2(CC[C@@H]([C@@]3(C)C(=O)O)O)C)C=C 0 TCMID_I_31269 itcm_i_27589 27590 11-hydroxy-isocampheren-9-ene 5318338 CC12CCC(C1(C)C/C=C/C(C)(C)O)CC2O CC12CCC(C1(C)C/C=C/C(C)(C)O)CC2O 0 TCMID_I_10241 itcm_i_27590 27591 alpha-amyrin myristate 5318340 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4[C@H](C(CC5)C)C)C)C)C)C CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4[C@H](C(CC5)C)C)C)C)C)C 0 TCMID_I_30586 itcm_i_27591 27592 (-)-9alpha-hydroxysophoramine 5318343 C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)O C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CC(C4)O 1 TCMID_I_28858 | TCMID_I_31272 itcm_i_27592 27593 beta-amyrin myristate 5318351 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_30587 itcm_i_27593 27594 triacetyl-5-decinmoyltaxicin i 5318352 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_32092 itcm_i_27594 27595 14β-hydroxytaxusin 5318353 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_10739 | TCMID_I_31276 itcm_i_27595 27596 7-hydroxy-5,6,8,4'-tetramethoxyflavone 5318356 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)O)OC 3 TCMID_I_10751 itcm_i_27596 27597 hydroxytriacetoxytaxadiene 5318365 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_10779 itcm_i_27597 27598 1-hydroxy-2,7,9-trideacetylbaccatin i 5318366 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(CC1OC(=O)C)O)O)CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(CC1OC(=O)C)O)O)CO4)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_10781 itcm_i_27598 27599 3-hydroxy-5,7,4 ′-trimethoxyflavone 5318368 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O 3 TCMID_I_10789 | TCMID_I_10795 itcm_i_27599 27600 4-hydroxy-2,6,8-trimethyl-6-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-5,7(3h,6h)-dione 5318374 CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)C/C=C(\C)/CCC=C(C)C)O)C CC1CC(=O)C2=C(O1)C(=C(C(C2=O)(C)C/C=C(\C)/CCC=C(C)C)O)C 0 TCMID_I_10809 itcm_i_27600 27601 5-hydroxy-2,6,8-trimethyl-8-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-4,7(3h,8h)-dione 5318375 CC1CC(=O)C2=C(O1)C(C(=O)C(=C2O)C)(C)C/C=C(\C)/CCC=C(C)C CC1CC(=O)C2=C(O1)C(C(=O)C(=C2O)C)(C)C/C=C(\C)/CCC=C(C)C 0 TCMID_I_10810 itcm_i_27601 27602 3alpha-hydroxy-4,4,14alpha-trimethyl-delta2-5alpha-pregnen-20-one 5318376 CC(=O)[C@H]1CCC2([C@@]1(CCC3C2CC=C4[C@@]3(CC=C(C4(C)C)O)C)C)C CC(=O)[C@H]1CCC2([C@@]1(CCC3C2CC=C4[C@@]3(CC=C(C4(C)C)O)C)C)C 0 TCMID_I_31285 itcm_i_27602 27603 acerinol glycoside 5318388 C[C@H]1CC2C(OC3(C1[C@]4(CCC5=C(C4(C3O)C)CC[C@H]6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O C[C@H]1CC2C(OC3(C1[C@]4(CCC5=C(C4(C3O)C)CC[C@H]6C57CCC(C6(C)C)OC7)C)O2)C(C)(C)O 0 TCMID_I_25580 itcm_i_27603 27604 hypodematine 5318391 C1=CC=C(C=C1)/C/2=C/C=C\C=C/3\C=C(C=CC3=N2)O C1=CC=C(C=C1)/C/2=C/C=C\C=C/3\C=C(C=CC3=N2)O 2 TCMID_I_10890 itcm_i_27604 27605 hypoglaunine 5318394 C[C@H]1C2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@](C5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C C[C@H]1C2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@](C5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C 2 TCMID_I_10896 itcm_i_27605 27606 i-23 5318396 C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CC4C=CC(=O)O4 C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CC4C=CC(=O)O4 3 TCMID_I_10927 itcm_i_27606 27607 icariside a7 5318401 COC1=C(C=C2C=CC3=CC(=C(C(=C3C2=C1)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C2C=CC3=CC(=C(C(=C3C2=C1)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_10941 MOL004427 itcm_i_27607 27608 icariside d3 5318403 C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OCC(=O)C2=CC=C(C=C2)OC)O)O)O C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OCC(=O)C2=CC=C(C=C2)OC)O)O)O 1 TCMID_I_10948 itcm_i_27608 27609 icariside e6 5318404 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCCC2=CC=C(C=C2)OC(CO)C(C3=CC(=C(C(=C3)OC)O)OC)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCCC2=CC=C(C=C2)OC(CO)C(C3=CC(=C(C(=C3)OC)O)OC)O)O)O)O 2 TCMID_I_10949 itcm_i_27609 27610 icariside e7 5318405 COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC 2 TCMID_I_10950 itcm_i_27610 27611 inflacoumarin a 5318437 CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C 3 TCMID_I_11035 MOL004980 itcm_i_27611 27612 aceritannin 5318457 C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O 2 TCMID_I_95 itcm_i_27612 27613 ipobscurine b 5318459 COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=CC3=C(C=C2)NC=C3CCNC(=O)/C=C/C4=CC=C(C=C4)O)O)O COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=CC3=C(C=C2)NC=C3CCNC(=O)/C=C/C4=CC=C(C=C4)O)O)O 4 TCMID_I_11122 itcm_i_27613 27614 irisoquin a 5318477 CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11170 itcm_i_27614 27615 irisoquin b 5318478 CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11171 itcm_i_27615 27616 irisoquin c 5318479 CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11172 itcm_i_27616 27617 irisoquin d 5318480 CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11173 itcm_i_27617 27618 irisoquin e 5318481 CCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11174 itcm_i_27618 27619 irisoquin f 5318482 CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O 0 TCMID_I_11175 itcm_i_27619 27620 isoagastachoside 5318496 CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)CO)O)O CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)CO)O)O 3 SMIT15971 TCMID_I_11197 itcm_i_27620 27621 isoanomallotusin 5318505 CC1(C[C@H](CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C CC1(C[C@H](CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C 0 TCMID_I_11224 itcm_i_27621 27622 beta-isobiotol 5318513 C[C@@H]1[C@@H](CC2C13CCC(=C)C(C3)C2(C)C)O C[C@@H]1[C@@H](CC2C13CCC(=C)C(C3)C2(C)C)O 0 SMIT19273 TCMID_I_31329 itcm_i_27622 27623 3'-isobutyryloxy-o-acetyl-2',3'-dihydro-oroselol 5318519 CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C 2 SMIT16004 TCMID_I_11294 itcm_i_27623 27624 isobyakangelicol 5318521 CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2 CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2 3 SMIT16006 TCMID_I_11298 itcm_i_27624 27625 isocampheren-11-ene-10-one 5318523 CC(=C)C(=O)CCC1(C2CCC1(C(C2)O)C)C CC(=C)C(=O)CCC1(C2CCC1(C(C2)O)C)C 0 TCMID_I_11301 itcm_i_27625 27626 isocantlyine 5318524 C[C@@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O C[C@@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O 1 TCMID_I_31334 itcm_i_27626 27627 isocarneagenin 5318525 CC1C2C(CC3C2(CCC4C3CC[C@H]5C4([C@@H](C[C@@H](C5)O)O)C)C)OC16CCC(CO6)CO CC1C2C(CC3C2(CCC4C3CC[C@H]5C4([C@@H](C[C@@H](C5)O)O)C)C)OC16CCC(CO6)CO 0 TCMID_I_11304 itcm_i_27627 27628 isocrotonoylpterosin b 5318536 C/C=C\C(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C C/C=C\C(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C 1 SMIT19280 TCMID_I_11348 | TCMID_I_31340 itcm_i_27628 27629 α-isocuparenol 5318539 CC1=CC=C(C=C1)[C@@]2(CC[C@@H](C2(C)C)O)C CC1=CC=C(C=C1)[C@@]2(CC[C@@H](C2(C)C)O)C 1 SMIT19155 TCMID_I_11354 | TCMID_I_31342 itcm_i_27629 27630 isocycleanine 5318541 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC5=CC(=CC6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC5=CC(=CC6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)OC)OC)OC)OC 4 TCMID_I_11359 itcm_i_27630 27631 isodopharicin d 5318552 CC1([C@H]2CC[C@@]34C[C@@](C[C@@H]([C@H]3C2(CCC1O)C)O)(C(=C)C4=O)O)C CC1([C@H]2CC[C@@]34C[C@@](C[C@@H]([C@H]3C2(CCC1O)C)O)(C(=C)C4=O)O)C 0 TCMID_I_11394 itcm_i_27631 27632 isodoternifolin a 5318554 CC(=O)O[C@H]1[C@@H]2C(CCCC23CO[C@@]1([C@]45[C@H]3C(C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C CC(=O)O[C@H]1[C@@H]2C(CCCC23CO[C@@]1([C@]45[C@H]3C(C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C 0 TCMID_I_11397 itcm_i_27632 27633 isodoternifolin b 5318555 CC(=O)OC1C[C@@H]2C[C@]3([C@@H]1C45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)[C@@H](C2=C)O CC(=O)OC1C[C@@H]2C[C@]3([C@@H]1C45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)[C@@H](C2=C)O 0 TCMID_I_11398 itcm_i_27633 27634 isoerysenegalensein e 5318561 CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C 3 TCMID_I_11412 itcm_i_27634 27635 isofernene 5318564 CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4=C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CCC4=C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C 0 SMIT16029 TCMID_I_11422 itcm_i_27635 27636 6-isohexenyl-alpha-phthoquinone 5318572 CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C 1 TCMID_I_31354 itcm_i_27636 27637 isoinophynone 5318576 C[C@H]1[C@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)C(=C)C4=CC=CC=C4)(C)C)C C[C@H]1[C@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)C(=C)C4=CC=CC=C4)(C)C)C 2 TCMID_I_11461 itcm_i_27637 27638 sokurarinone 5318581 CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C 2 TCMID_I_28718 | TCMID_I_11471 itcm_i_27638 27639 isolinderoxide 15004-40-7 5318588 CC1=C2CC3=C(C[C@H]2C4C1C4)OC=C3COC CC1=C2CC3=C(C[C@H]2C4C1C4)OC=C3COC 1 SMIT00357 TCMID_I_11492 itcm_i_27639 27640 isolugrandoside 5318592 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 TCMID_I_11510 itcm_i_27640 27641 mitraphyllicacid(16→1)-β-d-gluco-pyranosylester 5318602 CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O 1 TCMID_I_14880 | TCMID_I_31360 | TCMID_I_31699 itcm_i_27641 27642 iso-mucromatol 5318605 COC1=CC2=C(CC(=CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 COC1=CC2=C(CC(=CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 2 TCMID_I_11540 itcm_i_27642 27643 isoobtusilactone 5318618 C=CCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O C=CCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O 0 TCMID_I_11563 itcm_i_27643 27644 isopatrinene 5318620 CC1CCC2C1CC3C=CC2(C3(C)C)C CC1CCC2C1CC3C=CC2(C3(C)C)C 0 SMIT01712 TCMID_I_23349 itcm_i_27644 27645 8-isopentenyllimettin 5318625 CC(C)/C=C\C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC CC(C)/C=C\C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC 2 SMIT19286 TCMID_I_31365 itcm_i_27645 27646 isopetasin 5318627 C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C 0 TCMID_I_11588 itcm_i_27646 27647 2-isopropenyl-5-methylhexa-trans-3,5-dien-1-ol 5318632 CC(=C)/C=C/C(CO)C(=C)C CC(=C)/C=C/C(CO)C(=C)C 0 TCMID_I_11612 itcm_i_27647 27648 isoramanone 5318637 CC(=O)[C@H]1CC[C@]2(C1([C@@H](CC3C2CC=C4C3(CC[C@@H](C4)O)C)O)C)O CC(=O)[C@H]1CC[C@]2(C1([C@@H](CC3C2CC=C4C3(CC[C@@H](C4)O)C)O)C)O 0 SMIT16076 TCMID_I_11640 itcm_i_27648 27649 isorhamnetin-3-arabinoglucoside 5318640 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O 3 SMIT01026 TCMID_I_11647 itcm_i_27649 27650 isorhamnetin-3-α-l-arabofuranoside 5318641 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O 3 TCMID_I_11649 | TCMID_I_31371 itcm_i_27650 27651 isorottlerin 5318656 CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C3C(=C4C(=C2O)C=CC(O4)(C)C)C(=O)CC(O3)C5=CC=CC=C5)O 3 TCMID_I_11682 itcm_i_27651 27652 isorupestonicacid 5318657 C[C@H]1CC[C@H](CC2=CC(=O)CC[C@H]12)C(=C)C(=O)O C[C@H]1CC[C@H](CC2=CC(=O)CC[C@H]12)C(=C)C(=O)O 0 TCMID_I_11684 itcm_i_27652 27653 isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 5318666 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O 3 TCMID_I_31381 itcm_i_27653 27654 isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2'',4''-disulfate 5318669 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-] COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-] 3 TCMID_I_31383 itcm_i_27654 27655 isoscutellarein 4'-methyl ether 8-o-beta-d-glucuronide 2''-sulfate 5318671 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)OS(=O)(=O)[O-] COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)OS(=O)(=O)[O-] 3 TCMID_I_31384 itcm_i_27655 27656 isotrilobine-n-2-oxide 5318682 CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CC[N+]7(C)[O-])O4)OC)OC 4 TCMID_I_31390 itcm_i_27656 27657 ixerisoside 5318690 C=C1CCC2C1C3[C@@H](CC(C2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 C=C1CCC2C1C3[C@@H](CC(C2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 0 TCMID_I_11794 itcm_i_27657 27658 s-japonine 5318694 C[C@H]1CC(C[C@H]2[C@@]1(CC(=C(C)C)C(=O)C2)C)OC(=O)/C=C\SC C[C@H]1CC(C[C@H]2[C@@]1(CC(=C(C)C)C(=O)C2)C)OC(=O)/C=C\SC 0 TCMID_I_11819 itcm_i_27658 27659 jioglutin a 5318704 CO[C@H]1CC2[C@@H](C([C@@]3(C2C(O1)OC3)O)Cl)O CO[C@H]1CC2[C@@H](C([C@@]3(C2C(O1)OC3)O)Cl)O 0 TCMID_I_11870 | TCMID_I_11871 itcm_i_27659 27660 jioglutin c 5318705 CO[C@@H]1CC2[C@@H](C([C@@]3(C2C(O1)OC3)O)O)O CO[C@@H]1CC2[C@@H](C([C@@]3(C2C(O1)OC3)O)O)O 0 TCMID_I_11872 itcm_i_27660 27661 angeliticin a 5318725 C/C=C(/C)\C(=O)OCC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O C/C=C(/C)\C(=O)OCC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O 2 TCMID_I_1195 itcm_i_27661 27662 justicidin d 5318737 COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O 3 TCMID_I_11977 itcm_i_27662 27663 juzul 5318738 COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT16137 TCMID_I_11987 itcm_i_27663 27664 kadsurenin b 5318742 C[C@@H]1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 C[C@@H]1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 1 SMIT16138 TCMID_I_12002 itcm_i_27664 27665 8-o-angeloyl-9-o-acetylanthemolide b 5318748 C/C=C(/C)\C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C C/C=C(/C)\C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C 0 TCMID_I_1204 itcm_i_27665 27666 kaempferol rhamnose 5318763 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_26409 itcm_i_27666 27667 kaempferol-3-o-(2''-o-α-rhamnosyl-6''-o-malonyl)-β-glucoside 5318765 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)O)O)O)O 3 TCMID_I_12084 itcm_i_27667 27668 kamogenin 5318775 CC1CCC2(C(C3C(O2)CC4[C@@]3(C(=O)CC5C4CC=C6[C@@]5(CC([C@@H](C6)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4[C@@]3(C(=O)CC5C4CC=C6[C@@]5(CC([C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_31396 itcm_i_27668 27669 (+)-karanone 5318779 C[C@H]1CC=CC2=CC(=O)[C@H](C[C@]12C)C(=C)C C[C@H]1CC=CC2=CC(=O)[C@H](C[C@]12C)C(=C)C 0 SMIT16182 TCMID_I_12160 itcm_i_27669 27670 2-keto-16-acetyl-kirenol 5318796 CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)CO)C)C)O 0 TCMID_I_12192 itcm_i_27670 27671 3'-o-angeloylhamaudol 5318805 C/C=C(/C)\C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C C/C=C(/C)\C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C 2 SMIT01203 TCMID_I_30606 itcm_i_27671 27672 kleinioxanthrone 2 5318818 CCCCCCCCCCCCCCCC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C CCCCCCCCCCCCCCCC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C 2 TCMID_I_12230 | TCMID_I_12231 itcm_i_27672 27673 kleinioxanthrone 4 5318819 CCCCCCCCCC(=O)OC1C2=CC(=C(C(=C2C(=O)C3=C1C=C(C(=C3OC)O)C)OC)O)O CCCCCCCCCC(=O)OC1C2=CC(=C(C(=C2C(=O)C3=C1C=C(C(=C3OC)O)C)OC)O)O 2 TCMID_I_12232 itcm_i_27673 27674 koenigine 5318825 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)O CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)O 3 TCMID_I_12244 itcm_i_27674 27675 koenine 5318827 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O 3 TCMID_I_12246 itcm_i_27675 27676 o9-angeloylretronecine 5318830 C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O 0 SMIT14306 TCMID_I_1234 itcm_i_27676 27677 (+)-(4→2)-abeo-kolavelool-3-oicacid 5318832 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)CC(=C2C)C(=O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)CC(=C2C)C(=O)O)C 0 TCMID_I_2 itcm_i_27677 27678 korepimedoside c 5318835 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C 3 TCMID_I_12270 | TCMID_I_31408 itcm_i_27678 27679 22-o-angeloyl theasapogenol a 5318839 C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)CO)O)C)C)C)O)CO)(C)C)O C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)CO)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_1235 itcm_i_27679 27680 normacusine b 5318845 C/C=C/1\CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO C/C=C/1\CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO 2 SMIT16919 TCMID_I_15766 itcm_i_27680 27681 koumine n-oxide 5318847 C[N+]1(CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C)[O-] C[N+]1(CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C)[O-] 1 TCMID_I_31409 itcm_i_27681 27682 kraussianone 1 5318848 CC1(C=CC2=CC(=C(C=C2O1)O)C3=COC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C CC1(C=CC2=CC(=C(C=C2O1)O)C3=COC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C 3 TCMID_I_12287 itcm_i_27682 27683 22-o-angeloyl theasapogenol b 5318850 C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC(C5(C)C)O)C)C)C)O)CO)(C)C)O C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC(C5(C)C)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_1236 itcm_i_27683 27684 kraussianone 4 5318852 CC1(C=CC2=CC3=C(C=C2O1)OC4C3(C(=O)C5=C(O4)C=C6C(=C5O)C=CC(O6)(C)C)O)C CC1(C=CC2=CC3=C(C=C2O1)OC4C3(C(=O)C5=C(O4)C=C6C(=C5O)C=CC(O6)(C)C)O)C 2 TCMID_I_12290 itcm_i_27684 27685 kraussianone 5 5318853 CC(=CCC1=C(C2=C(C=C1O)OC3C(C2=O)(C4=C(O3)C=C5C(=C4)C=CC(O5)(C)C)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3C(C2=O)(C4=C(O3)C=C5C(=C4)C=CC(O5)(C)C)O)O)C 2 TCMID_I_12291 itcm_i_27685 27686 22-o-angeloyl theasapogenol e 5318861 C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C)O C/C=C(\C)/C(=O)O[C@H]1C(C(CC2C1([C@@H](C[C@@]3(C2=CCC4C3(CC[C@@H]5C4(CCC([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_1237 itcm_i_27686 27687 kumujansine a 5318870 COC1=CN=C(C2=C1C3=CC=CC=C3N2)C4CCCC5=[N+]4C=C(C6=C5NC7=CC=CC=C76)OC.[Cl-] COC1=CN=C(C2=C1C3=CC=CC=C3N2)C4CCCC5=[N+]4C=C(C6=C5NC7=CC=CC=C76)OC.[Cl-] 6 TCMID_I_12328 itcm_i_27687 27688 kupitengester 1 5318876 CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C 2 TCMID_I_12332 itcm_i_27688 27689 kupitengester 2 5318877 CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5 CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_12333 itcm_i_27689 27690 kupitengester 3 5318878 CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C 1 TCMID_I_12334 itcm_i_27690 27691 kupitengester 4 5318879 CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4 CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_12335 itcm_i_27691 27692 kurchiline 5318886 CC(=O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC(C(C4)N(C)C)O)C)C CC(=O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC(C(C4)N(C)C)O)C)C 0 TCMID_I_12344 itcm_i_27692 27693 kurchiphyllamine 5318887 CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)NC)O)C)C CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)NC)O)C)C 0 TCMID_I_12345 itcm_i_27693 27694 kurchiphylline 5318888 CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C 0 TCMID_I_12346 itcm_i_27694 27695 kushenin 99119-73-0 5318889 COC1=C(C=C2C(=C1)C3COC4=C(C3O2)C=CC(=C4)O)O COC1=C(C=C2C(=C1)C3COC4=C(C3O2)C=CC(=C4)O)O 2 SMIT00650 TCMID_I_12349 | TCMID_I_41736 itcm_i_27695 27696 kushenol j 5318898 COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O 2 SMIT16219 TCMID_I_12359 itcm_i_27696 27697 labda-7,12(e),14-triene 5318908 CC1=CCC2[C@@]([C@H]1C/C=C(\C)/C=C)(CCCC2(C)C)C CC1=CCC2[C@@]([C@H]1C/C=C(\C)/C=C)(CCCC2(C)C)C 0 TCMID_I_12408 itcm_i_27697 27698 labda-7,12(e),14-triene-17-al 5318909 C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C=O)/C=C C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C=O)/C=C 0 TCMID_I_12409 itcm_i_27698 27699 labda-7,12(e),14-triene-17-ol 5318911 C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)/C=C C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)/C=C 0 TCMID_I_12412 itcm_i_27699 27700 labiatic acid 5318912 C1=CC(=C(C=C1CC(C(=O)O)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O C1=CC(=C(C=C1CC(C(=O)O)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O 2 TCMID_I_30343 itcm_i_27700 27701 lactucasterol 5318918 CC1C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5=O)O)C)C CC1C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5=O)O)C)C 0 SMIT16237 TCMID_I_12440 itcm_i_27701 27702 lamiophlomiol c 5318925 C[C@@]12[C@@H](O1)[C@H]([C@]3([C@@H]2C(OC=C3C(=O)OC)O)O)O C[C@@]12[C@@H](O1)[C@H]([C@]3([C@@H]2C(OC=C3C(=O)OC)O)O)O 0 TCMID_I_12456 itcm_i_27702 27703 lanyuamide i 5318939 CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C 0 TCMID_I_12493 itcm_i_27703 27704 lanyuamide ii 5318940 CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C 0 TCMID_I_12494 itcm_i_27704 27705 leptene b 5318969 CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C 1 SMIT16276 TCMID_I_12664 itcm_i_27705 27706 leptol b 5318972 CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)O CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)O 1 TCMID_I_12667 itcm_i_27706 27707 leptopidine 5318973 C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C(=C(C=C4)OC)O)C(=O)O C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C(=C(C=C4)OC)O)C(=O)O 2 TCMID_I_12668 itcm_i_27707 27708 leptopidinine 5318974 CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 2 TCMID_I_12669 itcm_i_27708 27709 leptopine 5318975 C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O C[N+]1=C(C2=CC3=C(C=C2CC1)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O 2 TCMID_I_12670 itcm_i_27709 27710 liatin 5318986 C/C/1=C/C2[C@@H]([C@@H](C[C@]3(C=C[C@@]1(O3)O)C)OC(=O)C/C=C/COC(=O)C)C(=C)C(=O)O2 C/C/1=C/C2[C@@H]([C@@H](C[C@]3(C=C[C@@]1(O3)O)C)OC(=O)C/C=C/COC(=O)C)C(=C)C(=O)O2 0 TCMID_I_31427 itcm_i_27710 27711 anhydroicaritin-3-o-α-l-rhamnopyranosyl-(1→2)-α-l-rhamnopyranoside 5318987 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O 3 TCMID_I_1274 | TCMID_I_18726 itcm_i_27711 27712 licanicacid 5318988 CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)O CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)O 0 TCMID_I_12742 itcm_i_27712 27713 licoagrochalcone c 5318990 CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)C 2 TCMID_I_12747 itcm_i_27713 27714 licoagrochalcone d 5318991 CC(C)(C1CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)O CC(C)(C1CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)O 2 TCMID_I_12748 | TCMID_I_35757 itcm_i_27714 27715 licoagrone 5318993 CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C CC(=CCC1=CC2=C(C=C1O)OC(C2=O)(C3=CC(=C(C=C3/C=C\4/C(=O)C5=C(O4)C(=C(C=C5)O)CC=C(C)C)O)O)C(=O)C6=CC(=C(C=C6)O)CC=C(C)C)C 4 TCMID_I_12751 itcm_i_27715 27716 licofuranocoumarin 5319001 CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O 3 SMIT16282 TCMID_I_12771 itcm_i_27716 27717 limocitrol-beta-d-glucoside 5319025 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_31443 itcm_i_27717 27718 liquiritigenin-7,4'-diglucoside 5319048 C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 SMIT16319 TCMID_I_12906 itcm_i_27718 27719 lithospermidin a 5319056 CCC(C)C(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CCC(C)C(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16327 TCMID_I_12921 itcm_i_27719 27720 annocherine b 5319094 COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O 3 TCMID_I_1299 itcm_i_27720 27721 luteicacid 5319108 C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O 3 TCMID_I_13118 | TCMID_I_25553 itcm_i_27721 27722 lutein oleic acid ester 5319112 CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(C(C(=C1)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)(C)C CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(C(C(=C1)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)(C)C 0 TCMID_I_25552 itcm_i_27722 27723 lutein-3-palmitate 5319113 CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C 0 TCMID_I_13128 itcm_i_27723 27724 lysisteisoflavanone 5319135 CC(=CCC1=CC(=C(C=C1OC)O)C2COC3=CC(=CC(=C3C2=O)O)O)C CC(=CCC1=CC(=C(C=C1OC)O)C2COC3=CC(=CC(=C3C2=O)O)O)C 2 TCMID_I_13258 itcm_i_27724 27725 lythrancine vi 5319147 CC(=O)OC1C[C@@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC[C@H](C[C@H]5N2C(C1OC(=O)C)CCC5)O)OC CC(=O)OC1C[C@@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC[C@H](C[C@H]5N2C(C1OC(=O)C)CCC5)O)OC 2 TCMID_I_13270 itcm_i_27725 27726 annopentocin a 5319155 CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O 0 TCMID_I_1320 itcm_i_27726 27727 machaerinic acid methyl ester 5319157 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC)C)C)(C)C)O)C)C CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC)C)C)(C)C)O)C)C 0 TCMID_I_31470 itcm_i_27727 27728 annopentocin b 5319163 CCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O CCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O 0 TCMID_I_1321 itcm_i_27728 27729 magnococline 5319195 COC1=CC=C(C=C1)CC2C3=C(CCN2)C=CC(=C3O)OC COC1=CC=C(C=C1)CC2C3=C(CCN2)C=CC(=C3O)OC 2 SMIT16409 TCMID_I_13365 itcm_i_27729 27730 magnolenin c 5319199 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO 2 TCMID_I_13369 itcm_i_27730 27731 magnoquinone 5319211 C=CCC1=C(C=CC(=C1)C2=CC(=O)C=CC2=O)O C=CCC1=C(C=CC(=C1)C2=CC(=O)C=CC2=O)O 1 TCMID_I_13382 itcm_i_27731 27732 mahuangnin b 5319216 C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O 4 SMIT16411 TCMID_I_13393 itcm_i_27732 27733 (+)-malaccol 5319228 COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC 3 TCMID_I_13408 itcm_i_27733 27734 anofinic acid 5319235 CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C 1 TCMID_I_30610 itcm_i_27734 27735 6-o-malonyl-β-methyl-d-glucopyranoside 5319243 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O 0 TCMID_I_13440 | TCMID_I_31488 MOL009872 itcm_i_27735 27736 mammea a/accyclo f 5319254 CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O 3 TCMID_I_13464 itcm_i_27736 27737 mammeigin 5319255 CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C 3 TCMID_I_31492 | TCMID_I_13460 itcm_i_27737 27738 anpubesol 5319266 CC(C)CC(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O CC(C)CC(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O 2 SMIT14319 TCMID_I_1349 itcm_i_27738 27739 marchantin c 5319272 C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5 C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5 4 TCMID_I_13545 itcm_i_27739 27740 marchantin d 5319273 C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O 4 TCMID_I_13546 itcm_i_27740 27741 marchantin e 5319274 COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O 4 TCMID_I_13547 itcm_i_27741 27742 marchantin g 5319275 C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O 4 TCMID_I_13548 itcm_i_27742 27743 marchantin l 5319278 C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O C1CC2=CC(=C(C(=C2)OC3=CC=C(C=C3)C(CC4=C(C(=CC=C4)O)OC5=CC=CC1=C5)O)O)O 4 TCMID_I_13551 itcm_i_27743 27744 margitol 5319279 C[C@@]1(CCC2C(=C1)CC(C3[C@@]2(CCCC3(C)C)C)O)C=C C[C@@]1(CCC2C(=C1)CC(C3[C@@]2(CCCC3(C)C)C)O)C=C 0 TCMID_I_13553 itcm_i_27744 27745 marsdekoiside e 5319290 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)/C=C/C8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)/C=C/C8=CC=CC=C8)O)O)C)O)O)C)C)C)O)OC)O 1 TCMID_I_13569 itcm_i_27745 27746 marsdeoreophiside b 5319291 C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)/C=C/C6=CC=CC=C6)O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)/C=C/C6=CC=CC=C6)O)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC 1 TCMID_I_13570 itcm_i_27746 27747 massonianoside a 5319295 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2C(OC3=C2C=C(C=C3O)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2C(OC3=C2C=C(C=C3O)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O 2 TCMID_I_13576 itcm_i_27747 27748 massonianoside c 5319297 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O 2 TCMID_I_13578 itcm_i_27748 27749 massonivesinol 5319298 COC1CC(CCC1O)C[C@]2(COC([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O COC1CC(CCC1O)C[C@]2(COC([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O 1 TCMID_I_25544 itcm_i_27749 27750 matatabiether 5319300 CC1COC2(CCCC1C2=C)C CC1COC2(CCCC1C2=C)C 0 SMIT16440 TCMID_I_13589 itcm_i_27750 27751 matatabiol 5319301 CC1COC2(C1CC=C2C)CO CC1COC2(C1CC=C2C)CO 0 TCMID_I_13591 itcm_i_27751 27752 mavacurine 5319313 C/C=C\1/C[N+]2(CCC3=C4C2CC1[C@@H](N4C5=CC=CC=C35)CO)C C/C=C\1/C[N+]2(CCC3=C4C2CC1[C@@H](N4C5=CC=CC=C35)CO)C 2 SMIT16443 TCMID_I_13608 itcm_i_27752 27753 meconicacid 5319320 CC(=O)C1=CC(=O)C(=C(O1)C(=O)C)O CC(=O)C1=CC(=O)C(=C(O1)C(=O)C)O 1 TCMID_I_13625 itcm_i_27753 27754 (+)-medioresinol di-o-beta-d-glucopyranoside 5319325 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC 2 SMIT18899 TCMID_I_25539 itcm_i_27754 27755 melampyroside 5319332 C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 1 TCMID_I_13649 itcm_i_27755 27756 melia-ionoside a 5319337 C[C@H](CCC1[C@H](CC(CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O C[C@H](CCC1[C@H](CC(CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O 0 TCMID_I_31500 itcm_i_27756 27757 anthrakunthone 5319342 CC1=C(C=CC2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)CCC(=O)C CC1=C(C=CC2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)CCC(=O)C 2 TCMID_I_1364 itcm_i_27757 27758 melianotriol 5319345 C[C@]12CCC(C(C1CC=C3C2CCC4([C@@]3(CC[C@H]4[C@@H]5C[C@@H](OC5O)C(C(C)(C)O)O)C)C)(C)C)O C[C@]12CCC(C(C1CC=C3C2CCC4([C@@]3(CC[C@H]4[C@@H]5C[C@@H](OC5O)C(C(C)(C)O)O)C)C)(C)C)O 0 TCMID_I_13664 itcm_i_27758 27759 melicitrin 5319346 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O 3 TCMID_I_13668 itcm_i_27759 27760 melicobisquinolinone a 5319347 CC(=C[C@@H]1[C@@H]2[C@@H](C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C)OC5=C1C(=O)N(C6=CC=CC=C65)C)C CC(=C[C@@H]1[C@@H]2[C@@H](C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C)OC5=C1C(=O)N(C6=CC=CC=C65)C)C 4 TCMID_I_13669 itcm_i_27760 27761 melicobisquinolinone b 5319348 CC1([C@@H]2C=CC3=C([C@@H]2C4=C(O1)C5=CC=CC=C5N(C4=O)C)C6=CC=CC=C6N(C3=O)C)C CC1([C@@H]2C=CC3=C([C@@H]2C4=C(O1)C5=CC=CC=C5N(C4=O)C)C6=CC=CC=C6N(C3=O)C)C 4 TCMID_I_13670 itcm_i_27761 27762 melilotocarpan c 5319350 COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O 2 TCMID_I_13673 | TCMID_I_36773 itcm_i_27762 27763 melilotocarpan d 5319351 COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC)O COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC)O 2 TCMID_I_13674 | TCMID_I_36774 itcm_i_27763 27764 melimessanol a 5319352 COC1=C(C=C2C(=C1)OC(=O)C3=C2OC4=C3C=CC(=C4)O)O COC1=C(C=C2C(=C1)OC(=O)C3=C2OC4=C3C=CC(=C4)O)O 4 TCMID_I_13675 itcm_i_27764 27765 melimessanol c 5319354 COC1=CC(=C(C=C1)C2=C(C3=C(O2)C=C(C=C3)OC)C=O)O COC1=CC(=C(C=C1)C2=C(C3=C(O2)C=C(C=C3)OC)C=O)O 3 TCMID_I_13677 itcm_i_27765 27766 melissyl lignocerate 5319355 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_13701 | TCMID_I_31504 itcm_i_27766 27767 mesuafenol 5319379 CC1C(OC2C(C1=O)C(=O)C(=C(C2(CC=C(C)C)CC(=C(C)C)CC=C(C)C)O)C(C3=CC=CC=C3)(C(=O)C)O)C CC1C(OC2C(C1=O)C(=O)C(=C(C2(CC=C(C)C)CC(=C(C)C)CC=C(C)C)O)C(C3=CC=CC=C3)(C(=O)C)O)C 1 SMIT19334 TCMID_I_31517 itcm_i_27767 27768 mesuagin 5319380 CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C 3 TCMID_I_13798 itcm_i_27768 27769 mesuarin 5319382 CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C 3 TCMID_I_13800 itcm_i_27769 27770 acetoxyauraptene 5319385 CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)OC(=O)C)C CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)OC(=O)C)C 2 TCMID_I_126 itcm_i_27770 27771 1α-o-[2'-(2'-methyl-5'-isopropyl,3'-en-bihydro-furyl)]-β-d-lactose 5319388 CC(C)C1C=CC(O1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC(C)C1C=CC(O1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 TCMID_I_14529 | TCMID_I_31519 itcm_i_27771 27772 methyl butyricacid tussilagin ester 5319390 CCC(C)C(=O)OC1[C@H]2C(C(C[C@@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)C(C1=O)C(C)OC(=O)C CCC(C)C(=O)OC1[C@H]2C(C(C[C@@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)C(C1=O)C(C)OC(=O)C 0 TCMID_I_14181 | TCMID_I_31521 itcm_i_27772 27773 12-methoxy-6,8,11,13-abietatraen-11-ol 5319391 CC(C)C1=C(C(=C2C(=C1)C=CC3[C@@]2(CCCC3(C)C)C)O)OC CC(C)C1=C(C(=C2C(=C1)C=CC3[C@@]2(CCCC3(C)C)C)O)OC 1 TCMID_I_13818 itcm_i_27773 27774 2-methoxy-5-acetoxy-6-methyl-3-[(z)-10'-pentadecenyl]-1,4-benzoquinone 5319395 CCCC/C=C\CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC CCCC/C=C\CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC 0 TCMID_I_13822 itcm_i_27774 27775 2-methoxy-5-acetoxy-6-methyl-3-tridecyl-1,4-benzoquinone 5319396 CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C)OC 0 TCMID_I_13823 itcm_i_27775 27776 antiarolaldehyde 5319402 COC1=C(C(=C(C(=C1)O)C=O)OC)OC COC1=C(C(=C(C(=C1)O)C=O)OC)OC 1 TCMID_I_1379 itcm_i_27776 27777 6-methoxy-aristololactam 5319404 COC1=CC2=C3C4=C(C=C2C(=C1)OC)NC(=O)C4=CC5=C3OCO5 COC1=CC2=C3C4=C(C=C2C(=C1)OC)NC(=O)C4=CC5=C3OCO5 3 TCMID_I_13837 itcm_i_27777 27778 rhynchophylline n-oxide 5319410 CC[C@H]1C[N+]2(CCC3(C2CC1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O)[O-] CC[C@H]1C[N+]2(CCC3(C2CC1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O)[O-] 1 SMIT19466 TCMID_I_31917 itcm_i_27778 27779 5-o-p-methoxy cinmoyl scandoside methyl ester 5319420 COC1=CC=C(C=C1)/C=C/C(=O)OC2C=C(C3C2C(=COC3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)CO COC1=CC=C(C=C1)/C=C/C(=O)OC2C=C(C3C2C(=COC3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)CO 1 SMIT19338 TCMID_I_31531 itcm_i_27779 27780 4-methoxy-9,10-dihydrophenthrene-2,3,6,7-tetrol 5319427 COC1=C2C(=CC(=C1O)O)CCC3=CC(=C(C=C32)O)O COC1=C2C(=CC(=C1O)O)CCC3=CC(=C(C=C32)O)O 2 TCMID_I_13904 itcm_i_27780 27781 5-methoxy-n,n-dimethyl-tryptaminenb-oxide 5319429 C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-] C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-] 2 SMIT19341 TCMID_I_13913 | TCMID_I_31537 itcm_i_27781 27782 (?)-(2s)-6-methoxy-[2'',3'':7,8]-furanoflavanone 5319436 COC1=C2C(=C3C(=C1)C(=O)C[C@H](O3)C4=CC=CC=C4)C=CO2 COC1=C2C(=C3C(=C1)C(=O)C[C@H](O3)C4=CC=CC=C4)C=CO2 3 TCMID_I_13927 itcm_i_27782 27783 11-methoxygelsemamide 5319437 C/C=C/1\CN2C3CC(C2=O)(C4CC1C3CO4)C5=C(C=C(C=C5)O)COC C/C=C/1\CN2C3CC(C2=O)(C4CC1C3CO4)C5=C(C=C(C=C5)O)COC 1 TCMID_I_13931 itcm_i_27783 27784 10-methoxyheptadeca-1-ene-4,6-diyne-3,9-diol 5319441 CCCCCCCCC(C(C#CC#CC(C=C)O)O)OC CCCCCCCCC(C(C#CC#CC(C=C)O)O)OC 0 TCMID_I_31544 itcm_i_27784 27785 4-methoxy-5-hydroxybisabola-2,10-diene-9-one 5319444 CC(CC(=O)C=C(C)C)[C@H]1C[C@@H](C(C=C1)(C)OC)O CC(CC(=O)C=C(C)C)[C@H]1C[C@@H](C(C=C1)(C)OC)O 0 SMIT16507 TCMID_I_13943 itcm_i_27785 27786 3-methoxy-7-hydroxycadalel 5319445 CC1=CC(=C(C2=C1C=C(C(=C2)C=O)O)C(C)C)OC CC1=CC(=C(C2=C1C=C(C(=C2)C=O)O)C(C)C)OC 2 SMIT16508 TCMID_I_13944 itcm_i_27786 27787 7-methoxy-8-(2'-hydroxy-3'-ethoxy-3'-methylbutyl)coumarin 5319451 CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 TCMID_I_31550 itcm_i_27787 27788 7-methoxy-4'-hydroxyflavonol 5319452 COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O 3 TCMID_I_13953 itcm_i_27788 27789 apigenin-7-o-(6-(e)-p-coumaroyl)-β-d-galactopyranoside 5319457 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O 4 TCMID_I_1484 itcm_i_27789 27790 6-methoxykaempferol 3-o-glycoside 5319460 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O 3 TCMID_I_13975 itcm_i_27790 27791 methoxy matteucin 5319463 CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=CC(=C3)OC)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=CC(=C3)OC)O)C)O 3 TCMID_I_31558 itcm_i_27791 27792 albiflorin-3 5319464 CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O 2 TCMID_I_860 itcm_i_27792 27793 6-methoxy-2-methyl-β-carbolinium(cation) 5319470 C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)OC C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)OC 3 TCMID_I_14001 itcm_i_27793 27794 desmosdumotin d 5319471 CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)/C=C(/C2=CC=CC=C2)\O)O CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)/C=C(/C2=CC=CC=C2)\O)O 2 TCMID_I_5268 itcm_i_27794 27795 6-methoxy-7,8-methylenedioxycoumarin 5319474 COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2 COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2 2 TCMID_I_14006 | TCMID_I_31568 MOL005718 itcm_i_27795 27796 11-methoxy-nor-yangonin 5319477 COC1=CC(=O)OC(=C1)/C=C/C2=CC(=C(C=C2)O)OC COC1=CC(=O)OC(=C1)/C=C/C2=CC(=C(C=C2)O)OC 2 TCMID_I_31570 itcm_i_27796 27797 2-methoxy-obtusifolin 5319478 CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O 2 SMIT01204 TCMID_I_14039 MOL013340 itcm_i_27797 27798 4-methoxyphenthrene-2,3,6,7-tetrol 5319479 COC1=C2C(=CC(=C1O)O)C=CC3=CC(=C(C=C32)O)O COC1=C2C(=CC(=C1O)O)C=CC3=CC(=C(C=C32)O)O 3 TCMID_I_14043 itcm_i_27798 27799 4-methoxyphenthrene-2,3,7-triol 5319480 COC1=C2C(=CC(=C1O)O)C=CC3=C2C=CC(=C3)O COC1=C2C(=CC(=C1O)O)C=CC3=C2C=CC(=C3)O 3 TCMID_I_14044 | TCMID_I_40964 itcm_i_27799 27800 apigenin-7-o-β-d-glucuronide butyl ester 5319489 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O 3 TCMID_I_1495 | TCMID_I_30617 itcm_i_27800 27801 3'-methoxysecoisolariciresinol 5319490 COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO 2 TCMID_I_14082 itcm_i_27801 27802 6-(2-methoxy-z-vinyl)-7-methyl-pyranocoumarin 5319497 CC1=CC2=C(C=CC(=O)O2)C=C1/C=C\OC CC1=CC2=C(C=CC(=O)O2)C=C1/C=C\OC 2 TCMID_I_14097 itcm_i_27802 27803 6-methylalizarin 5319503 CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O 2 TCMID_I_14117 itcm_i_27803 27804 7-o-methylaloeresin 5319505 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC 2 SMIT16532 TCMID_I_14122 itcm_i_27804 27805 19-o-methylangustoline 5319508 CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)OC CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)OC 4 TCMID_I_14132 itcm_i_27805 27806 21-methyl bacchara-12,22(29)-diene 5319514 CC(CC[C@@]1(CCC2(C3CCC4[C@@](C3CC=C2C1)(CCCC4(C)C)C)C)C)C(=C)C CC(CC[C@@]1(CCC2(C3CCC4[C@@](C3CC=C2C1)(CCCC4(C)C)C)C)C)C(=C)C 0 TCMID_I_14145 itcm_i_27806 27807 3-methyl betuletol 5319515 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC 2 TCMID_I_14150 itcm_i_27807 27808 3'-o-methyl brazilin 5319517 COC1=C(C=C2C3C4=C(C=C(C=C4)O)OCC3(CC2=C1)O)O COC1=C(C=C2C3C4=C(C=C(C=C4)O)OCC3(CC2=C1)O)O 2 TCMID_I_30096 itcm_i_27808 27809 methyl brevifolin carboxylate 5319518 COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O 2 TCMID_I_14153 | TCMID_I_30095 itcm_i_27809 27810 4-(3-methyl-2-butenyl)-4-cyclohexene-1,3-dione 5319523 CC(=CCC1=CCC(=O)CC1=O)C CC(=CCC1=CCC(=O)CC1=O)C 0 TCMID_I_14173 | TCMID_I_30093 itcm_i_27810 27811 12α-acetoxyazadironolide 5319524 CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(OC5=O)O)C)OC(=O)C)(C)C)C CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(OC5=O)O)C)OC(=O)C)(C)C)C 0 TCMID_I_128 itcm_i_27811 27812 (e)-3-(3'-methyl-2'-buteny lidene)-2-indolinone 5319526 CC(=C/C=C/1\C2=CC=CC=C2NC1=O)C CC(=C/C=C/1\C2=CC=CC=C2NC1=O)C 1 TCMID_I_14174 | TCMID_I_30092 itcm_i_27812 27813 4-(3'-methyl-but-2'-one)oxy,n-benzoyl phenethyl amine 5319528 CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C 2 TCMID_I_30091 itcm_i_27813 27814 12(alpha-methyl butyryl)-14-acetyl-2e,8z,10e-atractylentriol 5319530 CCC(C)C(=O)OC(CCOC(=O)C)/C=C/C=C\C#CC#C/C=C/CO CCC(C)C(=O)OC(CCOC(=O)C)/C=C/C=C\C#CC#C/C=C/CO 0 SMIT18892 TCMID_I_25523 itcm_i_27814 27815 14(alpha-methyl butyryl)-2e,8z,10e-atractylentriol 5319532 CCC(C)C(=O)OCCC(/C=C/C=C\C#CC#C/C=C/CO)O CCC(C)C(=O)OCCC(/C=C/C=C\C#CC#C/C=C/CO)O 0 SMIT18890 TCMID_I_25521 itcm_i_27815 27816 tert-o-methyl byakangelicin 5319537 CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC 3 SMIT16550 TCMID_I_14197 itcm_i_27816 27817 methyl calvatate 5319539 COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-] COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-] 1 SMIT00853 TCMID_I_14200 itcm_i_27817 27818 methyl-3-(β-carboline-1-yl)propiote 5319542 COC(=O)CCC1=NC=CC2=C1NC3=CC=CC=C23 COC(=O)CCC1=NC=CC2=C1NC3=CC=CC=C23 3 TCMID_I_14211 | TCMID_I_25516 itcm_i_27818 27819 15-o-methylcimigenol 5319556 CC1CC2[C@H](OC3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O CC1CC2[C@H](OC3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3OC)C)(C)C)O)C)O2)C(C)(C)O 0 TCMID_I_14235 itcm_i_27819 27820 25-o-methylcimigenol 5319557 C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC 0 TCMID_I_14236 itcm_i_27820 27821 methylconiferin 5319561 COC/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC COC/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 TCMID_I_14242 itcm_i_27821 27822 6-methylcryptoacetalide 5319566 CC1C[C@]2(C3=C(C4=C(C(=C3)C)C(CCC4)(C)C)C(=O)O2)OC1 CC1C[C@]2(C3=C(C4=C(C(=C3)C)C(CCC4)(C)C)C(=O)O2)OC1 1 TCMID_I_14255 itcm_i_27822 27823 epi-6-methylcryptoacetalide 5319567 C[C@@H]1C[C@@]2(C3=C(C4=C(C(=C3)C)C(CCC4)(C)C)C(=O)O2)OC1 C[C@@H]1C[C@@]2(C3=C(C4=C(C(=C3)C)C(CCC4)(C)C)C(=O)O2)OC1 1 TCMID_I_6967 itcm_i_27823 27824 24-methylcycloartanol ferulate 5319569 CC(C)C(C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C CC(C)C(C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C 1 TCMID_I_14260 itcm_i_27824 27825 21-methyldammara-18(28),22(29)-diene 5319570 CC(CCC(=C)[C@H]1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C)C(=C)C CC(CCC(=C)[C@H]1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C)C(=C)C 0 TCMID_I_14274 itcm_i_27825 27826 n-methyl-14-o-desmethyl-epiporphyroxine 5319578 CN1CCC2=CC(=C(C=C2C3[C@H]1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC CN1CCC2=CC(=C(C=C2C3[C@H]1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC 2 TCMID_I_14284 itcm_i_27826 27827 aposiopolamine 5319581 C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3 C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3 1 SMIT19098 TCMID_I_30624 itcm_i_27827 27828 methyl beta,gamma-dihydroxy-alpha-methylene butylate 5319589 COC(=O)C(=C)C(CO)O COC(=O)C(=C)C(CO)O 0 TCMID_I_31593 itcm_i_27828 27829 apotutin 5319591 CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C 0 TCMID_I_1535 itcm_i_27829 27830 2-methyl-5-(1,5-dimethyl-4-hexenyl)-1,3-cyclo-hexadiene 5319594 CC1=CCC(C=C1)C(C)C/C=C/C(C)C CC1=CCC(C=C1)C(C)C/C=C/C(C)C 0 SMIT19357 TCMID_I_31595 itcm_i_27830 27831 methyl di-alpha-l-rhamnoside 5319595 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC)C)O)O)O 0 SMIT19358 TCMID_I_31596 itcm_i_27831 27832 methyl eburicoate 5319602 CC(C)C(=C)CCC(C1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC CC(C)C(=C)CCC(C1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC 0 TCMID_I_14326 itcm_i_27832 27833 3-o-methylellagicacid3'-o-α-4''-o-acetylrhamnopyranoside 5319604 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C 4 TCMID_I_14332 itcm_i_27833 27834 3-o-methylellagicacid3'-o-α-2''-o-acetylrhamnopyranoside 5319605 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)OC(=O)C)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)OC(=O)C)O)O 4 TCMID_I_14330 itcm_i_27834 27835 3-o-methylellagicacid3'-o-α-3''-o-acetylrhamnopyranoside 5319606 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O 4 TCMID_I_14331 itcm_i_27835 27836 24-methylene cycloartan-3beta,21-diol 5319612 CC(C)C(=C)CCC(CO)[C@H]1CCC2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(C)C(=C)CCC(CO)[C@H]1CCC2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT01116 TCMID_I_31603 itcm_i_27836 27837 3,4-methylenedioxy-2',4'-dimethoxychalcone 5319619 COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)OC COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)OC 2 TCMID_I_14354 itcm_i_27837 27838 3,4-methylenedioxy-10-hydroxy aristololactam 5319620 C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O 3 TCMID_I_31606 itcm_i_27838 27839 3,4-methylenedioxy-10-hydroxyaristololactam-n-β-d-glucoside 5319621 C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 TCMID_I_14363 | TCMID_I_31607 itcm_i_27839 27840 2-(3,4-methylenedioxyphenyl)-3-methyl-5-(2-oxopropyl)benzofuran 5319626 CC1=C(OC2=C1C=C(C=C2)CC(=O)C)C3=CC4=C(C=C3)OCO4 CC1=C(OC2=C1C=C(C=C2)CC(=O)C)C3=CC4=C(C=C3)OCO4 3 TCMID_I_14373 itcm_i_27840 27841 1-(3,4-methylenedioxyphenyl)-1e-tetradecene 5319627 CCCCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CCCCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 1 TCMID_I_14375 itcm_i_27841 27842 methyl-7-epiganoderate 5319630 CC(CC(=O)CC(C)C(=O)OC)[C@H]1CC(C2([C@@]1(CC(=O)C3=C2C(CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O CC(CC(=O)CC(C)C(=O)OC)[C@H]1CC(C2([C@@]1(CC(=O)C3=C2C(CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 SMIT16614 TCMID_I_14390 itcm_i_27842 27843 3'-o-methyl sappanol 5319632 COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O 2 SMIT16707 TCMID_I_14712 itcm_i_27843 27844 4-o-methyl sappanol 5319633 COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC(=C(C=C3)O)O)O COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC(=C(C=C3)O)O)O 2 TCMID_I_14713 itcm_i_27844 27845 o-12'-methyl ergocornine 5319635 CC(C)C1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC CC(C)C1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC 2 TCMID_I_14403 itcm_i_27845 27846 o-12'-methyl-alpha-ergokryptine 5319637 CC(C)CC1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC CC(C)CC1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC 2 TCMID_I_31612 itcm_i_27846 27847 4-methyl-7-ergosta-8,24(28)-diene 5319639 CC1CCC[C@]2(C1CCC3=C2CC[C@]4(C3CC[C@@H]4C(C)CCC(=C)C(C)C)C)C CC1CCC[C@]2(C1CCC3=C2CC[C@]4(C3CC[C@@H]4C(C)CCC(=C)C(C)C)C)C 0 TCMID_I_14407 itcm_i_27847 27848 14α-methyl-5α-ergosta-9(11)-en-3β-ol 5319641 CC(C)C(C)CCC(C)C1CCC2([C@@]1(CC=C3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C CC(C)C(C)CCC(C)C1CCC2([C@@]1(CC=C3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C 0 TCMID_I_14409 itcm_i_27848 27849 3'-methyl eriodictyol-7-o-beta-d-glucoside 5319642 COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 SMIT19362 TCMID_I_31617 itcm_i_27849 27850 4alpha-methyl-24-ethyl cholesta-7,24-dienol 5319652 CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C 0 SMIT00869 TCMID_I_31620 itcm_i_27850 27851 (24r)-4alpha-methyl-24-ethylcholesta-7,25-dien-3beta-yl acetate 5319653 CCC(CCC(C)[C@H]1CCC2([C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4C)OC(=O)C)C)C)C)C(=C)C CCC(CCC(C)[C@H]1CCC2([C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4C)OC(=O)C)C)C)C)C(=C)C 0 SMIT01106 TCMID_I_31621 itcm_i_27851 27852 (+)-2-n-methylfangchinoline 5319655 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)OC)OC 4 SMIT16622 TCMID_I_14434 itcm_i_27852 27853 methyl ganoderate ap 5319659 CC(CC(=O)CC(C)([C@H]1CC(C2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)OC CC(CC(=O)CC(C)([C@H]1CC(C2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)OC 0 SMIT16626 TCMID_I_14449 itcm_i_27853 27854 methyl ganoderate i 5319661 CC(CC(=O)/C=C(/C)\[C@@]1(CC(C2([C@@]1(CC(=O)C3=C2C(=O)CC4[C@@]3(CCC(C4(C)C)O)C)C)C)O)C)C(=O)OC CC(CC(=O)/C=C(/C)\[C@@]1(CC(C2([C@@]1(CC(=O)C3=C2C(=O)CC4[C@@]3(CCC(C4(C)C)O)C)C)C)O)C)C(=O)OC 0 SMIT16628 TCMID_I_14452 itcm_i_27854 27855 6-methylgingediacetate 5319662 CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C 1 SMIT00911 TCMID_I_14455 itcm_i_27855 27856 6-methylgingediol 5319663 CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)O CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)O 1 SMIT16629 TCMID_I_14456 itcm_i_27856 27857 5-o-methylglycryol 5319666 CC(=CCC1=C(C=C2C(=C1OC)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)OC)C CC(=CCC1=C(C=C2C(=C1OC)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)OC)C 4 TCMID_I_27620 | TCMID_I_31627 itcm_i_27857 27858 1beta-acetoxy-baccatin i 5319668 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_30098 itcm_i_27858 27859 methyl guaia-1(10),11-dien-15-carboxylate 5319669 CC1CCC2=C(CCC(CC12)C(=C)C)C(=O)OC CC1CCC2=C(CCC(CC12)C(=C)C)C(=O)OC 0 SMIT16635 TCMID_I_14469 itcm_i_27859 27860 m-methyl-p-hydroxy-cinmicacid 5319676 CC1=C(C=CC(=C1)/C=C/C(=O)O)O CC1=C(C=CC(=C1)/C=C/C(=O)O)O 1 TCMID_I_14491 | TCMID_I_41844 itcm_i_27860 27861 methyl(3s,5s)-5-hydroxy-3-(beta-d-glucopyranosyloxy)hexanoate 5319679 CC(CC(CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O CC(CC(CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_31641 itcm_i_27861 27862 methyl 18alpha-hydroxyglycyrrhetate 5319680 C[C@]12CC[C@](CC1(C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C)C(=O)OC C[C@]12CC[C@](CC1(C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C)C(=O)OC 0 TCMID_I_31642 itcm_i_27862 27863 methyl-24-hydroxyglycyrrhetate 5319681 C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC 0 SMIT16643 TCMID_I_14500 itcm_i_27863 27864 methyl(24z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate 5319683 C/C(=C/CCC(C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)/CO C/C(=C/CCC(C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)/CO 0 TCMID_I_31643 itcm_i_27864 27865 7-o-methyl isomucronulatol 5319689 COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 2 TCMID_I_14525 itcm_i_27865 27866 5-methyl kaempferol 5319694 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O 3 TCMID_I_14534 itcm_i_27866 27867 methyl lagerine 5319697 COC1=CC2=CC(=C1OC)OC3=CC=C(CCC(=O)O[C@@H]4C[C@@H]2N5CCCCC5C4)C=C3 COC1=CC2=CC(=C1OC)OC3=CC=C(CCC(=O)O[C@@H]4C[C@@H]2N5CCCCC5C4)C=C3 2 SMIT16657 TCMID_I_14539 itcm_i_27867 27868 methyl leptol b 5319700 CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC CC(C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC 1 SMIT16659 TCMID_I_14543 itcm_i_27868 27869 7-o-methyl leucopelargonidin-3-mono-glucofuranoside 5319702 COC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O)O)O COC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O)O)O 2 TCMID_I_31651 itcm_i_27869 27870 4'-o-methyl leucopelargonidin-3-mono-glucofuranoside 5319703 COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O 2 TCMID_I_31650 itcm_i_27870 27871 24-methyl lophenol 5319707 CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C)O CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C)O 0 TCMID_I_31653 itcm_i_27871 27872 n-methyl lycodine 5319710 CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4C CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4C 1 TCMID_I_31655 itcm_i_27872 27873 hokbusine b 5319714 CC(CC/C=C(/C)\C=O)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CC/C=C(/C)\C=O)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_9574 | TCMID_I_14568 | TCMID_I_31658 itcm_i_27873 27874 2-methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline 5319717 CN1CCC2=C(C1)NC3=C2C=C(C=C3)OC CN1CCC2=C(C1)NC3=C2C=C(C=C3)OC 2 TCMID_I_31660 itcm_i_27874 27875 4'-methyl-n-methylcoclaurine 5319720 CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC CN1CCC2=C(C1CC3=CC=C(C=C3)OC)C=CC(=C2)OC 2 SMIT16674 TCMID_I_14585 itcm_i_27875 27876 14-methyl-24-methylene-dihydromangiferodiol 5319721 CC(CCC(=C)C(C)CO)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CCC(=C)C(C)CO)[C@H]1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT00922 TCMID_I_14586 itcm_i_27876 27877 (14-methyl-24-methylene-dihydroman-giferodi-ol)-14-methyl-24-methylene dihydromangi-ferote 5319722 CC(CCC(=C)C(C)COC(=O)C(C)C(=C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C)C6CCC7([C@@]6(CC[C@]89C7CCC1[C@]8(C9)CC[C@@H](C1(C)C)O)C)C CC(CCC(=C)C(C)COC(=O)C(C)C(=C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C)C6CCC7([C@@]6(CC[C@]89C7CCC1[C@]8(C9)CC[C@@H](C1(C)C)O)C)C 0 TCMID_I_14587 | TCMID_I_31662 itcm_i_27877 27878 2-methyl-6-methylene-2,7-octadienol acetate 5319724 C/C(=C\CCC(=C)C=C)/COC(=O)C C/C(=C\CCC(=C)C=C)/COC(=O)C 0 TCMID_I_14590 | TCMID_I_31663 itcm_i_27878 27879 methyl-4-o-methylgallate 5319726 COC1=C(C=C(C=C1O)C(=O)OC)O COC1=C(C=C(C=C1O)C(=O)OC)O 1 SMIT16676 TCMID_I_14594 itcm_i_27879 27880 5-methylmyricetin 5319731 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O)O 3 TCMID_I_14601 itcm_i_27880 27881 methylnissolin 5319733 COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)OC COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)OC 2 TCMID_I_14611 itcm_i_27881 27882 24-methyl-31-norlanost-9(11)-enol 5319735 CC1C2CCC3C(=CCC4(C3(CCC4C(C)CCC(C)C(C)C)C)C)C2(CCC1O)C CC1C2CCC3C(=CCC4(C3(CCC4C(C)CCC(C)C(C)C)C)C)C2(CCC1O)C 0 SMIT00545 TCMID_I_14617 itcm_i_27882 27883 methyl octadeca-8,11-dienoate 5319737 CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC 0 TCMID_I_14620 MOL003103 itcm_i_27883 27884 methyl ophiopogonone a 5319741 CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C)O 2 TCMID_I_14627 itcm_i_27884 27885 methyl ophiopogonone b 5319742 CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O 2 TCMID_I_14628 itcm_i_27885 27886 n-methyl ovigerine 5319745 CN1CCC2=CC3=C(C4=C2C1CC5=C4C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C6=C(C=C5)OCO6)OCO3 2 TCMID_I_14632 itcm_i_27886 27887 methyl 11-oxoasiatate 5319746 C[C@@H]1[C@H]2C3=CC(=O)C4[C@]([C@]3(CC[C@]2(CCC1C)C(=O)OC)C)(CCC5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C C[C@@H]1[C@H]2C3=CC(=O)C4[C@]([C@]3(CC[C@]2(CCC1C)C(=O)OC)C)(CCC5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C 0 TCMID_I_14633 itcm_i_27887 27888 methyl 4-oxononoate 5319748 CCCCCC(=O)CCC(=O)OC CCCCCC(=O)CCC(=O)OC 0 TCMID_I_14641 itcm_i_27888 27889 o-methylpongamol 5319759 COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC 3 TCMID_I_14675 | TCMID_I_31670 itcm_i_27889 27890 21-o-methyl-5,14-pregndiene-3β,14β,17β,21-tetrol 5319760 CC12CCC(CC1=CCC3C2CCC4(C3=CCC4(C(COC)O)O)C)O CC12CCC(CC1=CCC3C2CCC4(C3=CCC4(C(COC)O)O)C)O 0 TCMID_I_14676 | TCMID_I_25480 itcm_i_27890 27891 compound 1(periploca sepium) 5319761 CC12CCC(CC1=CCC3C2CCC4(C3(CCC4(C(COC)O)O)O)C)O CC12CCC(CC1=CCC3C2CCC4(C3(CCC4(C(COC)O)O)O)C)O 0 TCMID_I_3955 | TCMID_I_14677 | TCMID_I_25479 itcm_i_27891 27892 21-o-methyl-5-pregnene-3beta,17beta,20,21-tetrol 5319762 CC12CCC(CC1=CCC3C2CCC4(C3(CCC4(C(=O)COC)O)O)C)O CC12CCC(CC1=CCC3C2CCC4(C3(CCC4(C(=O)COC)O)O)C)O 0 TCMID_I_25478 itcm_i_27892 27893 10-o-methyl protosappanin b 5319768 COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O 2 TCMID_I_14692 itcm_i_27893 27894 3-o-methylquercetin-7-o-diglucoside-4'-o-glucoside 5319769 COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 TCMID_I_14702 itcm_i_27894 27895 (-)-methyl seli-3,11-dien-14-oate 5319773 CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)C CC(=C)C1CCC2(CCC=C(C2C1)C(=O)OC)C 0 TCMID_I_31673 itcm_i_27895 27896 (+)-methyl seli-4,11-dien-14-oate 5319774 CC(=C)C1CCC2(CCCC(=C2C1)C(=O)OC)C CC(=C)C1CCC2(CCCC(=C2C1)C(=O)OC)C 0 SMIT16710 TCMID_I_14718 itcm_i_27896 27897 methyl syramuraldehydate 5319775 CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O 0 TCMID_I_14725 itcm_i_27897 27898 o-methyltaxodine 5319776 COC1CC=C2CCN3C2(C1)C4C=C(C(=CC4CCC3)OC)OC COC1CC=C2CCN3C2(C1)C4C=C(C(=CC4CCC3)OC)OC 0 SMIT16713 TCMID_I_14730 itcm_i_27898 27899 (s)-trans-n-methyltetrahydrocolumbamine 5319782 C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC 2 TCMID_I_14740 MOL006444 itcm_i_27899 27900 n-methyltetrahydroharmol 5319783 CC1C2=C(CCN1C)C3=CC=CC(=C3N2)C CC1C2=C(CCN1C)C3=CC=CC(=C3N2)C 2 TCMID_I_31680 itcm_i_27900 27901 (+)-2-n-methyltetrandrine 5319785 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)OC)OC)OC 4 SMIT16720 TCMID_I_14745 itcm_i_27901 27902 methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate 5319788 COC(=O)/C=C/C#CC1=CC=CS1 COC(=O)/C=C/C#CC1=CC=CS1 1 TCMID_I_14749 itcm_i_27902 27903 7-methylthioheptanenitrile 5319789 CSCCCCCCC#N CSCCCCCCC#N 0 SMIT16723 TCMID_I_14752 itcm_i_27903 27904 21-o-methyl toosendanpentaol 5319791 CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C)O)C CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C)O)C 0 TCMID_I_31684 itcm_i_27904 27905 2-methyl-3-(2',3',4'-trihydroxybutyl)pyrazine 5319803 CC1=NC=CN=C1CC(C(CO)O)O CC1=NC=CN=C1CC(C(CO)O)O 1 TCMID_I_14772 itcm_i_27905 27906 6-methyl tritriacontane 5319806 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC 0 SMIT01154 TCMID_I_14786 itcm_i_27906 27907 arctigenin 4'-gentiobioside 5319807 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)OC COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)OC 2 TCMID_I_1622 itcm_i_27907 27908 1-methylxanthosine 5319815 CN1C(=O)C2=C(NC1=O)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CN1C(=O)C2=C(NC1=O)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 TCMID_I_14808 itcm_i_27908 27909 ardipusilloside i 5319821 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H](CO[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H](CO[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)CO)O)O)O)O)O 0 TCMID_I_1626 itcm_i_27909 27910 millefin 5319830 CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C 0 TCMID_I_14846 itcm_i_27910 27911 milliamine b 5319832 CC1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)COC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C CC1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)COC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C 3 TCMID_I_14852 itcm_i_27911 27912 mimosine-o-beta-d-glucoside 5319840 C1=CN(C=C(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(C(=O)O)N C1=CN(C=C(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(C(=O)O)N 1 TCMID_I_31697 | TCMID_I_40169 itcm_i_27912 27913 mingjinianuronide a 5319842 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O 3 TCMID_I_14864 itcm_i_27913 27914 mingjinianuronide b 5319843 CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)C(=O)O)O)O 3 TCMID_I_14865 itcm_i_27914 27915 mioporosidegenin 5319847 C[C@@]1(C[C@H](C2C1C(OC(C2)OC)OC)OC)O C[C@@]1(C[C@H](C2C1C(OC(C2)OC)OC)OC)O 0 TCMID_I_14870 itcm_i_27915 27916 mohsenone 5319858 C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C(C(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C(=C5O)C(C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)O)O C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C(C(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C(=C5O)C(C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)O)O 6 TCMID_I_14887 itcm_i_27916 27917 molli lactone 5319861 C/C=C\1/C2=CCC/C=C(\CCCC2OC1=O)/C C/C=C\1/C2=CCC/C=C(\CCCC2OC1=O)/C 0 TCMID_I_14890 itcm_i_27917 27918 mochosorin c 5319872 CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C 2 TCMID_I_14905 itcm_i_27918 27919 mono-p-coumaroyl glyceride 5319874 C1=CC(=CC=C1/C=C/C(=O)OCC(CO)O)O C1=CC(=CC=C1/C=C/C(=O)OCC(CO)O)O 1 SMIT00722 TCMID_I_14914 itcm_i_27919 27920 taxchinin a 5319881 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_20754 | TCMID_I_25357 | TCMID_I_25492 | TCMID_I_30571 itcm_i_27920 27921 moracenin c 5319884 CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O 5 TCMID_I_14943 itcm_i_27921 27922 moralbanone 5319892 CC(=CCC/C(=C/CC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=C(C=C(C=C3)O)O)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=C(C=C(C=C3)O)O)/C)/C)C 3 TCMID_I_14957 itcm_i_27922 27923 moslolign a 5319902 C[C@@H]1[C@@H](C(C1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C=C4OC)OC)OC)C C[C@@H]1[C@@H](C(C1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C=C4OC)OC)OC)C 2 TCMID_I_14992 itcm_i_27923 27924 moslolign b 5319903 C[C@H]1[C@H](C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C4C(=C3OC)OCO4)OC)C C[C@H]1[C@H](C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C4C(=C3OC)OCO4)OC)C 2 TCMID_I_14993 itcm_i_27924 27925 mubenin a 5319906 C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC.CCCC.CCCC.CCCC.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC.CCCC.CCCC.CCCC.CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O 0 SMIT16769 TCMID_I_14996 itcm_i_27925 27926 mukagolactone 5319912 CC1=C2C(=CC3=C1CCOC3=O)CCC2=O CC1=C2C(=CC3=C1CCOC3=O)CCC2=O 1 TCMID_I_15018 itcm_i_27926 27927 mukonine 5319913 COC1=CC(=CC2=C1NC3=CC=CC=C32)C(=O)OC COC1=CC(=CC2=C1NC3=CC=CC=C32)C(=O)OC 3 TCMID_I_15020 itcm_i_27927 27928 multiflor-9(11)-ene 5319936 C[C@@]12CC[C@@]3(C4CCC5[C@@](C4=CCC3([C@@H]1CC(CC2)(C)C)C)(CCCC5(C)C)C)C C[C@@]12CC[C@@]3(C4CCC5[C@@](C4=CCC3([C@@H]1CC(CC2)(C)C)C)(CCCC5(C)C)C)C 0 TCMID_I_15058 itcm_i_27928 27929 muricatalicin(vi) 5319947 CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCC(CCC(CC2=CC(OC2=O)C)O)O)O)O)O CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCC(CCC(CC2=CC(OC2=O)C)O)O)O)O)O 0 TCMID_I_30082 | TCMID_I_15075 itcm_i_27929 27930 murranganon 5319956 CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 TCMID_I_31712 itcm_i_27930 27931 murralogin 5319957 C/C(=C(\C)/C1=C(C=CC2=C1OC(=O)C=C2)OC)/C=O C/C(=C(\C)/C1=C(C=CC2=C1OC(=O)C=C2)OC)/C=O 2 TCMID_I_25461 itcm_i_27931 27932 murrangatin acetate 5319958 CC(C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC(=O)C CC(C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC(=O)C 2 TCMID_I_15100 itcm_i_27932 27933 murraxonin 5319960 CC(=O)/C=C/C1=CC2=C(C=C1)OC(=C2OC)O CC(=O)/C=C/C1=CC2=C(C=C1)OC(=C2OC)O 2 TCMID_I_15104 itcm_i_27933 27934 murrayacine 5319962 CC1(C=CC2=C(O1)C(=CC3=C2NC4=CC=CC=C43)C=O)C CC1(C=CC2=C(O1)C(=CC3=C2NC4=CC=CC=C43)C=O)C 3 TCMID_I_15105 itcm_i_27934 27935 argutine a 5319968 C[C@@H]1CCC2=C1C=NC=C2/C=C/C(=O)C C[C@@H]1CCC2=C1C=NC=C2/C=C/C(=O)C 1 TCMID_I_1676 itcm_i_27935 27936 musclide a1 5319969 CC(C)C(CCC(C)O)OS(=O)(=O)O CC(C)C(CCC(C)O)OS(=O)(=O)O 0 SMIT16788 TCMID_I_15119 itcm_i_27936 27937 argutine b 5319975 C[C@@H]1CCC2=C(C=NC=C12)C(=O)N C[C@@H]1CCC2=C(C=NC=C12)C(=O)N 1 TCMID_I_1677 itcm_i_27937 27938 myricetin-3-o-beta-d-(6''-o-galloyl)-glucopyranoside 5319986 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O 4 TCMID_I_25452 MOL006084 itcm_i_27938 27939 myricylhypogaeate 5319989 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC/C=C/CCCCCCCC 0 TCMID_I_15182 | TCMID_I_25450 itcm_i_27939 27940 myricaolal* 5319991 CC1(CCC2(CC=C3C4CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C=O)C CC1(CCC2(CC=C3C4CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C=O)C 0 TCMID_I_15158 | TCMID_I_25448 itcm_i_27940 27941 l-myrtenyl isovalerate 5319992 CC(C)CC(=O)OCC1=CCC2CC1C2(C)C CC(C)CC(=O)OCC1=CCC2CC1C2(C)C 0 TCMID_I_15215 | TCMID_I_25446 | TCMID_I_39544 itcm_i_27941 27942 β-gitene 5319998 CC1=C(OC=C1)CCC(=C)C CC1=C(OC=C1)CCC(=C)C 1 TCMID_I_15232 | TCMID_I_25443 itcm_i_27942 27943 phthoquinone ii 5320004 CC(=CCC1CC(=O)C2=CC=CC=C2C1=O)C CC(=CCC1CC(=O)C2=CC=CC=C2C1=O)C 1 TCMID_I_15249 itcm_i_27943 27944 phthoquinone iii 5320005 CC1(CCC2C(O1)C(=O)C3=CC=CC=C3C2=O)C CC1(CCC2C(O1)C(=O)C3=CC=CC=C3C2=O)C 1 TCMID_I_15250 itcm_i_27944 27945 phthoquinone iv 5320006 CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)C CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)C 1 TCMID_I_15251 itcm_i_27945 27946 phthoquinone vi 5320008 CC1(CC(C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C CC1(CC(C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C 1 TCMID_I_15253 itcm_i_27946 27947 piferoside 5320009 CC1=C2CC(C(C=C2CCC1)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C(=O)O CC1=C2CC(C(C=C2CCC1)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C(=O)O 0 TCMID_I_15254 itcm_i_27947 27948 16-methoxycarbonylufoline 5320025 COC(=O)C1=C2C=CC3C4=C(CCN3CC2=CN=C1)C5=CC=CC=C5N4 COC(=O)C1=C2C=CC3C4=C(CCN3CC2=CN=C1)C5=CC=CC=C5N4 3 TCMID_I_13869 itcm_i_27948 27949 uclefidine 5320028 C1CN2C(=O)C=CC(=C2C3=C1C4=CC=CC=C4N3)C=O C1CN2C(=O)C=CC(=C2C3=C1C4=CC=CC=C4N3)C=O 3 TCMID_I_15295 itcm_i_27949 27950 ucleficine 5320030 C1CN2C(=CC3=C(C=CC=C3C2=O)C=O)C4=C1C5=CC=CC=C5N4 C1CN2C(=CC3=C(C=CC=C3C2=O)C=O)C4=C1C5=CC=CC=C5N4 4 TCMID_I_15294 itcm_i_27950 27951 ucleonine 5320035 CC12C3=C(CCN1C[C@@H](O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3 CC12C3=C(CCN1C[C@@H](O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3 3 TCMID_I_15301 itcm_i_27951 27952 uclequiniine 5320036 C1CN2C(=CC3=C(C=CC(=C3C2=O)O)C=O)C4=C1C5=CC=CC=C5N4 C1CN2C(=CC3=C(C=CC(=C3C2=O)O)C=O)C4=C1C5=CC=CC=C5N4 4 TCMID_I_15304 itcm_i_27952 27953 ucletine 5320037 CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4 CC(=O)C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4 4 TCMID_I_15305 itcm_i_27953 27954 cis-neoabienol 5320045 C/C=C(\C)/C=C\C1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C C/C=C(\C)/C=C\C1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C 0 TCMID_I_15324 itcm_i_27954 27955 neoacolamone 5320047 CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C 0 TCMID_I_15326 itcm_i_27955 27956 neoalisol 5320048 C[C@@H]1C[C@H](O[C@]12CC[C@]3(C2=C[C@@H]([C@@H]4[C@@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)O)C)[C@H](C(C)(C)O)O C[C@@H]1C[C@H](O[C@]12CC[C@]3(C2=C[C@@H]([C@@H]4[C@@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)O)C)[C@H](C(C)(C)O)O 0 SMIT16819 TCMID_I_15328 itcm_i_27956 27957 neociwujiaphenol 5320062 COC1=CC(=CC(=C1O)OC)C2C3COCC3CC4=CC(=C(C(=C24)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COCC3CC4=CC(=C(C(=C24)OC)O)OC 2 TCMID_I_15357 itcm_i_27957 27958 neocryptomerin 5320065 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)O 6 TCMID_I_15365 itcm_i_27958 27959 neocycasin c 5320070 C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[O-] C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[O-] 0 TCMID_I_15374 itcm_i_27959 27960 neocycasin e 5320072 C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-] C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-] 0 TCMID_I_15376 itcm_i_27960 27961 neohopadiene 5320087 CC(C)C1CCC2=C3C=CC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C CC(C)C1CCC2=C3C=CC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C 0 SMIT18860 TCMID_I_25426 itcm_i_27961 27962 9-aristolen-1-alpha-ol 5320089 CC1CCC(C2=CC[C@@H]3[C@H](C12C)C3(C)C)O CC1CCC(C2=CC[C@@H]3[C@H](C12C)C3(C)C)O 0 SMIT18872 TCMID_I_25469 itcm_i_27962 27963 neohuperzinine 5320090 CC1C[C@H]2C(=O)[C@H](C3=CCCN4CCCC23C4(C1)O)O CC1C[C@H]2C(=O)[C@H](C3=CCCN4CCCC23C4(C1)O)O 0 TCMID_I_15399 itcm_i_27963 27964 neokadsuranicacid b 123828-60-4 5320094 CC(CC/C=C(/C)\C(=O)O)C1CCC2(C(C1=C)CC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C CC(CC/C=C(/C)\C(=O)O)C1CCC2(C(C1=C)CC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C 0 SMIT01238 | SMIT01239 TCMID_I_15412 itcm_i_27964 27965 neokadsuranicacid c 5320096 CC(CC/C=C(/C)\C(=O)O)C1CCC2(C([C@@]1(C)O)CC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C CC(CC/C=C(/C)\C(=O)O)C1CCC2(C([C@@]1(C)O)CC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C 0 TCMID_I_15413 itcm_i_27965 27966 neoligustilide 5320099 CCC1CC12C3=C(C=CCC3)C(=O)O2 CCC1CC12C3=C(C=CCC3)C(=O)O2 0 SMIT16830 TCMID_I_15418 itcm_i_27966 27967 neo-sesamin 5320111 C1C2C([C@@H](OC2C3=CC4=C(C=C3)OCO4)O)C(O1)C5=CC6=C(C=C5)OCO6 C1C2C([C@@H](OC2C3=CC4=C(C=C3)OCO4)O)C(O1)C5=CC6=C(C=C5)OCO6 2 TCMID_I_25420 itcm_i_27967 27968 nepetalicanhydride 5320122 CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C 0 TCMID_I_15479 | TCMID_I_25414 itcm_i_27968 27969 (?)-acetoxycollinin 5320123 CC(=CC(C/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)OC(=O)C)C CC(=CC(C/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)OC(=O)C)C 2 TCMID_I_147 itcm_i_27969 27970 aristolophenlactone i 5320124 COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4C(=O)O3)OCO5)O COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4C(=O)O3)OCO5)O 3 TCMID_I_1724 itcm_i_27970 27971 nervogenicacid 5320129 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)C 1 SMIT18856 TCMID_I_15497 | TCMID_I_25412 itcm_i_27971 27972 nicaustrine 5320135 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C 2 TCMID_I_15514 itcm_i_27972 27973 nicotaxine 5320136 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C 1 TCMID_I_15515 itcm_i_27973 27974 12-o-nicotinoylisolineolone 5320138 CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O 1 SMIT16851 TCMID_I_15520 itcm_i_27974 27975 nicotinoylisoramanone 5320139 CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CN=CC=C5)C)O CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CN=CC=C5)C)O 1 TCMID_I_15521 itcm_i_27975 27976 nigakilactone o 5320160 CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C(=C([C@@]4(CC(=O)O3)O)C)OC)OC(=O)C5=CC6=C(C(=C5)OC)OCO6)C)C)O CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C(=C([C@@]4(CC(=O)O3)O)C)OC)OC(=O)C5=CC6=C(C(=C5)OC)OCO6)C)C)O 1 TCMID_I_15551 itcm_i_27976 27977 nobilonine 5320179 CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C 0 TCMID_I_15631 itcm_i_27977 27978 nodifloretin 5320181 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O 3 SMIT16871 TCMID_I_15639 itcm_i_27978 27979 nodifloridin a 5320182 CC(CC/C=C/C(=O)O)C1=C(C(=CC(=C1)OC)C(=O)/C=C/C=C/C=C\C(=O)O)O CC(CC/C=C/C(=O)O)C1=C(C(=CC(=C1)OC)C(=O)/C=C/C=C/C=C\C(=O)O)O 1 TCMID_I_15640 itcm_i_27979 27980 nodifloridin b 5320183 COC1=C(C(=C(C(=C1O)C(=O)/C=C/C=C/C=C\C(=O)O)O)CCCCCC(=O)O)O COC1=C(C(=C(C(=C1O)C(=O)/C=C/C=C/C=C\C(=O)O)O)CCCCCC(=O)O)O 1 TCMID_I_15641 itcm_i_27980 27981 nodolidate 5320184 CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C 0 TCMID_I_15642 itcm_i_27981 27982 armillarisin a 5320192 CC(=O)C1=CC2=C(C=C(C=C2OC1=O)O)CO CC(=O)C1=CC2=C(C=C(C=C2OC1=O)O)CO 2 TCMID_I_1742 | TCMID_I_1743 itcm_i_27982 27983 2,6-nomethylene pyridine 5320193 C1CCCCC2=NC(=CC=C2)CCCC1 C1CCCCC2=NC(=CC=C2)CCCC1 1 SMIT01084 TCMID_I_15673 MOL002476 itcm_i_27983 27984 nonyl ethyl ether 5320196 CCCCCCC(CC)OCC CCCCCCC(CC)OCC 0 SMIT16892 TCMID_I_15691 itcm_i_27984 27985 nootkatinol 5320197 CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O 1 TCMID_I_31720 itcm_i_27985 27986 31-norcyclolaudenol 5320202 CC1[C@H](CC[C@@]23C1CC[C@@H]4[C@@]2(C3)CC[C@]5(C4(CCC5C(C)CCCC(C)C(=C)C)C)C)O CC1[C@H](CC[C@@]23C1CC[C@@H]4[C@@]2(C3)CC[C@]5(C4(CCC5C(C)CCCC(C)C(=C)C)C)C)O 0 SMIT16905 TCMID_I_15722 itcm_i_27986 27987 nordihydrocapsacine 5320207 CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O 1 SMIT16906 TCMID_I_15731 itcm_i_27987 27988 norflavaspidic acid 5320209 CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O 2 TCMID_I_31726 itcm_i_27988 27989 norjuzul 5320212 C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O C1=CC2=C(C(=C1)O)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O 2 SMIT16913 TCMID_I_15756 itcm_i_27989 27990 nor-ketoagarofuran 5320214 CC1([C@@H]2CCC3(CCCC(=O)[C@]3(C2)O1)C)C CC1([C@@H]2CCC3(CCCC(=O)[C@]3(C2)O1)C)C 0 TCMID_I_28177 itcm_i_27990 27991 normenisarine 5320216 COC1=C2C=C(CC3=NCCC4=CC5=C(C(=C43)OC)OC6=C7C(CC8=CC=C(O2)C=C8)NCCC7=CC(=C6O5)OC)C=C1 COC1=C2C=C(CC3=NCCC4=CC5=C(C(=C43)OC)OC6=C7C(CC8=CC=C(O2)C=C8)NCCC7=CC(=C6O5)OC)C=C1 4 SMIT16920 TCMID_I_15768 itcm_i_27991 27992 notoginsenoside,r3 5320224 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 TCMID_I_29024 itcm_i_27992 27993 notoginsenoside r4 5320225 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C 0 SMIT00978 TCMID_I_15830 itcm_i_27993 27994 notopterol 5320227 CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C 3 SMIT00835 TCMID_I_15834 itcm_i_27994 27995 notoserolide 5320230 CC1[C@@H]2CCC(=C3C(C2OC1=O)C(=CC3=O)C(=O)O)C CC1[C@@H]2CCC(=C3C(C2OC1=O)C(=CC3=O)C(=O)O)C 0 TCMID_I_15837 itcm_i_27995 27996 octacosanedioicacid 5320251 C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O 0 SMIT01223 TCMID_I_15923 | TCMID_I_31737 MOL003368 itcm_i_27996 27997 octacosyl lignocerate 5320253 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 TCMID_I_15927 itcm_i_27997 27998 2alpha-acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine 5320255 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_25471 itcm_i_27998 27999 (r)-artabotriol 5320267 C=C(CO)[C@H](CO)O C=C(CO)[C@H](CO)O 0 TCMID_I_1775 itcm_i_27999 28000 arteamisinine i 5320312 CC1CCC2C3C1CC=C(C3OC2=O)C CC1CCC2C3C1CC=C(C3OC2=O)C 0 TCMID_I_1782 itcm_i_28000 28001 16-oxodelavaine 5320322 CN1C2CC3=CC4=C(C=C3C5(C2C(=C(C(=O)C5)OC)OC)CC1=O)OCO4 CN1C2CC3=CC4=C(C=C3C5(C2C(=C(C(=O)C5)OC)OC)CC1=O)OCO4 1 TCMID_I_16299 itcm_i_28001 28002 19-oxo-gelsenicine 5320330 CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC 1 TCMID_I_16327 itcm_i_28002 28003 16-oxoseratenediol 5320337 C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5C4(CCC(C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5C4(CCC(C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C 0 SMIT18851 TCMID_I_25395 itcm_i_28003 28004 11-oxotriacontanoicacid 5320340 CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O 0 TCMID_I_16419 | TCMID_I_25394 MOL005411 itcm_i_28004 28005 3-oxo-11,12,13-trihydroxy-eudesm-4-ene 5320341 CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(CO)(CO)O CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(CO)(CO)O 0 TCMID_I_16421 itcm_i_28005 28006 oxotuberostemonine ii 5320344 CC[C@H]1[C@H](C2[C@@H](C(=O)OC23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O CC[C@H]1[C@H](C2[C@@H](C(=O)OC23C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)C)O 0 SMIT17056 TCMID_I_16427 itcm_i_28006 28007 alpha-oxyvaline 5320350 CC(C)C(C(=O)O)(N)O CC(C)C(C(=O)O)(N)O 0 TCMID_I_25385 itcm_i_28007 28008 pachycarin a 5320355 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC)OC 4 SMIT17070 TCMID_I_16478 itcm_i_28008 28009 pachycarin b 5320356 COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC 4 TCMID_I_16479 itcm_i_28009 28010 pachycarin c 5320357 COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC 4 TCMID_I_16480 itcm_i_28010 28011 pachycarin d 5320358 COC1=CC=CC(=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC COC1=CC=CC(=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC 4 TCMID_I_16481 itcm_i_28011 28012 pachycarin e 5320359 COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC COC1=C(C=C2C(=C1)COC3=C2OC4=C(C3=O)C=CC5=C4C=CO5)OC 4 TCMID_I_16482 itcm_i_28012 28013 pachysandrine c 5320368 CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC)C)C)N(C)C CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC)C)C)N(C)C 0 TCMID_I_16496 itcm_i_28013 28014 pachysandrine d 5320369 CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C 0 TCMID_I_16497 itcm_i_28014 28015 pallidiflorin 5320382 COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)O COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)O 3 TCMID_I_16535 itcm_i_28015 28016 palmitoylpterosin c 5320387 CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C 1 TCMID_I_16556 | TCMID_I_25377 itcm_i_28016 28017 palustridine 5320389 CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O 0 TCMID_I_16562 itcm_i_28017 28018 artemisinol 5320412 CC1CCC2C(CCC(C2C1)C(C)CO)C CC1CCC2C(CCC(C2C1)C(C)CO)C 0 SMIT01277 TCMID_I_1799 itcm_i_28018 28019 pariricacid 5320416 CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)O CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)O 0 TCMID_I_16655 itcm_i_28019 28020 patrinene 5320427 CC1=CCC2C1CC3CCC2(C3(C)C)C CC1=CCC2C1CC3CCC2(C3(C)C)C 0 SMIT01554 TCMID_I_16707 itcm_i_28020 28021 artoindonesianin q 5320428 CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC(=C(C=C3O)OC)O)C CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC(=C(C=C3O)OC)O)C 3 TCMID_I_1815 itcm_i_28021 28022 patriscabratine 5320433 CC(=O)NC(CC1=CC=CC=C1)COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)NC(CC1=CC=CC=C1)COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 TCMID_I_16712 itcm_i_28022 28023 artoindonesianin r 5320437 CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3OC)OC)O)C CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3OC)OC)O)C 3 TCMID_I_1816 itcm_i_28023 28024 pedaliin 5320439 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_16745 MOL009846 itcm_i_28024 28025 pedicularis lactone-1-o-β-d-glucoside 5320440 C1C2C(C=C(C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC1=O C1C2C(C=C(C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC1=O 0 TCMID_I_16752 | TCMID_I_31762 itcm_i_28025 28026 artoindonesianin s 5320444 CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)OC)O)OC4=CC(=CC(=C4C2=O)O)OC CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)OC)O)OC4=CC(=CC(=C4C2=O)O)OC 3 TCMID_I_1817 itcm_i_28026 28027 artoindonesianin t 5320451 CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)OC)O)OC4=CC(=CC(=C4C2=O)O)O CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)OC)O)OC4=CC(=CC(=C4C2=O)O)O 3 TCMID_I_1818 itcm_i_28027 28028 (+)-3,3',5',5,7-pentahydroflavanone 5320468 C1=C(C=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O C1=C(C=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O 2 SMIT18840 TCMID_I_25360 MOL013129 itcm_i_28028 28029 pentahydroxybufostane 5320469 CC(CCC(C)(C(C)(C)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C CC(CCC(C)(C(C)(C)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 0 TCMID_I_16828 itcm_i_28029 28030 5,6,7,3',4'-pentahydroxy-3-methoxyflavone 5320475 COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O 3 SMIT17134 TCMID_I_16838 itcm_i_28030 28031 3,6,8,3',4'-pentamethoxy-5,7-dihydroxyflavone 5320478 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)OC COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)OC 3 TCMID_I_16850 itcm_i_28031 28032 5,7,2',4',6'-pentamethoxyflavone 5320479 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=C(C=C(C=C3OC)OC)OC COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=C(C=C(C=C3OC)OC)OC 3 TCMID_I_16857 itcm_i_28032 28033 as-1 a 5320480 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_1830 itcm_i_28033 28034 peperovulcanone b 5320483 C1OC2=C(O1)C=C(C=C2)CCCCCCCCCCCCC3=CC(=O)C4=C(C=CC=C4O3)O C1OC2=C(O1)C=C(C=C2)CCCCCCCCCCCCC3=CC(=O)C4=C(C=CC=C4O3)O 3 TCMID_I_16895 itcm_i_28034 28035 as-1 b 5320488 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O 0 TCMID_I_1831 itcm_i_28035 28036 peristrophamide 5320491 COC1=C(C=C2C(=C1)NC(=O)O2)OC COC1=C(C=C2C(=C1)NC(=O)O2)OC 2 TCMID_I_16951 | TCMID_I_31772 itcm_i_28036 28037 5,3'-dihydroxy-7,4'-dimethoxyflavone 5320496 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)O 3 TCMID_I_5828 | TCMID_I_40967 itcm_i_28037 28038 petasitolone 5320506 C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C(C)(C)O)C C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C(C)(C)O)C 0 TCMID_I_17003 itcm_i_28038 28039 trans-3-acetoxy-5,7-dihydroxyflavanone 5320525 CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 CC(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 3 TCMID_I_165 itcm_i_28039 28040 2-o-phloroeckol 5320532 C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)OC5=C(C=C(C=C5O)O)O)O C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)OC5=C(C=C(C=C5O)O)O)O 4 TCMID_I_17158 | TCMID_I_31796 itcm_i_28040 28041 pholidotanin 5320533 CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C 1 TCMID_I_17161 itcm_i_28041 28042 phrymarolin-ii 5320534 CC(=O)OC12COC(C1CO[C@@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6 CC(=O)OC12COC(C1CO[C@@H]2OC3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5OC)OCO6 2 SMIT19432 TCMID_I_31798 itcm_i_28042 28043 5-(1-phytoxy-ethyl)-2-hydroxy-7-methoxy-1,8-dimethyl-9,10-dihydrophenthrene 5320549 CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C(C)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)O CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)C(C)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)O 2 TCMID_I_17260 itcm_i_28043 28044 picrasidine e 5320551 COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)/C=C/C(=O)OC)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)/C=C/C(=O)OC)OC 3 TCMID_I_17284 itcm_i_28044 28045 picrasidine j 5320553 CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC 3 TCMID_I_17288 itcm_i_28045 28046 picrasidine k 5320554 CCN(CC)CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC CCN(CC)CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC 3 TCMID_I_17289 itcm_i_28046 28047 picrasidine m 5320555 COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57)OC 5 TCMID_I_17291 itcm_i_28047 28048 picrasidine n 5320557 COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57 COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57 5 TCMID_I_17292 itcm_i_28048 28049 picrasidine o 5320558 CN1C=CC2=C3C1=C(C(=O)C(=O)N3C4=CC=CC=C24)OC CN1C=CC2=C3C1=C(C(=O)C(=O)N3C4=CC=CC=C24)OC 2 TCMID_I_17293 | TCMID_I_31806 itcm_i_28049 28050 picrasidine r 5320561 COC1=CC=CC2=C1NC3=C[N+](=CC(=C23)OC)C(=O)CCC(=C)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC COC1=CC=CC2=C1NC3=C[N+](=CC(=C23)OC)C(=O)CCC(=C)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC 6 TCMID_I_17296 itcm_i_28050 28051 picrasidine u 5320564 COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=C(C(=O)C(=O)N6C7=CC=CC=C57)OC)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=C(C(=O)C(=O)N6C7=CC=CC=C57)OC)OC 5 TCMID_I_17298 itcm_i_28051 28052 picrasidine v 5320565 COC1=CC=CC2=C1NC3=C2C(=O)C(=O)NC3=O COC1=CC=CC2=C1NC3=C2C(=O)C(=O)NC3=O 2 TCMID_I_17299 itcm_i_28052 28053 picrotoxicacid 5320587 CC(=C)C1C(C2C3(C(C1C(=O)O)(CC4C3(O4)C(=O)O2)O)C)O CC(=C)C1C(C2C3(C(C1C(=O)O)(CC4C3(O4)C(=O)O2)O)C)O 0 TCMID_I_17334 itcm_i_28053 28054 piloselloidone 5320591 CC(C)CC(=O)C1=CC(=CC(=C1O)CC=C(C)C)C(=O)C CC(C)CC(=O)C1=CC(=CC(=C1O)CC=C(C)C)C(=O)C 1 TCMID_I_17353 itcm_i_28054 28055 pintifin i 5320606 CC(=O)O[C@@H]1[C@H](O[C@@]2([C@H]1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO CC(=O)O[C@@H]1[C@H](O[C@@]2([C@H]1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO 3 TCMID_I_17379 itcm_i_28055 28056 pintin 5320607 COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4 COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4 4 TCMID_I_17384 itcm_i_28056 28057 plaunol c 5320635 C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)C[C@@H](C=C3C(=O)O2)O)CO C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)C[C@@H](C=C3C(=O)O2)O)CO 1 TCMID_I_17536 itcm_i_28057 28058 pleicarpamine 5320638 CC[C@@H]1CN2CCC3=C4C2CC1[C@H](N4C5=CC=CC=C35)C(=O)OC CC[C@@H]1CN2CCC3=C4C2CC1[C@H](N4C5=CC=CC=C35)C(=O)OC 2 TCMID_I_31819 itcm_i_28058 28059 podocarpamide 5320643 CN(CCC1=CC=C(C=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 CN(CCC1=CC=C(C=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 2 TCMID_I_17573 itcm_i_28059 28060 podocarpusflavone b 5320646 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O 6 TCMID_I_17575 itcm_i_28060 28061 podototarin 5320650 CC(C)C1=C(C(=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)C4=CC5=C(CCC6[C@@]5(CCCC6(C)C)C)C(=C4O)C(C)C)O CC(C)C1=C(C(=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)C4=CC5=C(CCC6[C@@]5(CCCC6(C)C)C)C(=C4O)C(C)C)O 2 TCMID_I_17582 itcm_i_28061 28062 polaramycin a 5320654 CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCN=C(N)N)/C CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCN=C(N)N)/C 0 TCMID_I_17595 itcm_i_28062 28063 polaramycin b 5320655 CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCNC(=NC)N)/C CC1CC/C=C(\C(=O)OC(C(/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC1O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CCCCCCCCNC(=NC)N)/C 0 TCMID_I_17596 itcm_i_28063 28064 asparanin b3 5320663 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_1871 itcm_i_28064 28065 (13e,17e)-polypoda-7,13,17,21-tetraen-3β-ol 5320666 CC1=CCC2[C@@](C1CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)(CC[C@@H](C2(C)C)O)C CC1=CCC2[C@@](C1CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)(CC[C@@H](C2(C)C)O)C 0 TCMID_I_17647 itcm_i_28065 28066 pongamol 5320675 COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\O COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\O 3 TCMID_I_17694 itcm_i_28066 28067 asparanin b5 5320678 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4CCC5(C(C4)CCC6C5CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O 0 TCMID_I_1873 itcm_i_28067 28068 asparanin b6 5320687 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)CO)O)O)O)O)O 0 TCMID_I_1874 itcm_i_28068 28069 pq-2 5320689 CCCCCCCC1C(O1)C(C(C#CC#CC(C=C)O)O)O CCCCCCCC1C(O1)C(C(C#CC#CC(C=C)O)O)O 0 SMIT17299 TCMID_I_17738 itcm_i_28069 28070 praeruptorin c 5320692 C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C 2 TCMID_I_17748 | TCMID_I_17750 | TCMID_I_27774 itcm_i_28070 28071 asparanin b7 5320696 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C[C@@H](O[C@@H]2CO)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C[C@@H](O[C@@H]2CO)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C8(O7)CCC(CO8)C)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O 0 TCMID_I_1875 itcm_i_28071 28072 pregeijerene b 5320698 C/C/1=C\C/C=C/C/C(=C/CC1)/C C/C/1=C\C/C=C/C/C(=C/CC1)/C 0 TCMID_I_17766 itcm_i_28072 28073 preschisanthrin 5320703 CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC 2 TCMID_I_17834 itcm_i_28073 28074 procyanidin b-5,3'-o-gallate 5320714 C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 SMIT19446 TCMID_I_31843 itcm_i_28074 28075 16-propoxystrychnine 5320723 CCCOC12CC3C4[C@H]5[C@@]16CCN2CC3=CCOC4CC(=O)N5C7=CC=CC=C67 CCCOC12CC3C4[C@H]5[C@@]16CCN2CC3=CCOC4CC(=O)N5C7=CC=CC=C67 1 SMIT01242 TCMID_I_17920 itcm_i_28075 28076 asparaside b1 5320733 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O 0 TCMID_I_1881 itcm_i_28076 28077 protogracillin(i) 5320739 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O 0 SMIT19449 TCMID_I_31850 itcm_i_28077 28078 asparaside c 5320749 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_1883 itcm_i_28078 28079 protozingiberensisaponin 5320750 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9C([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9C([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O 0 TCMID_I_17983 itcm_i_28079 28080 psammosilenin a 5320752 CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C 3 TCMID_I_18000 itcm_i_28080 28081 asparaside d 5320753 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(C(O7)(CCC(C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_1884 itcm_i_28081 28082 pseudoreserpine 16,17-stereoisomer 5320759 CC(=O)O[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@H]1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC CC(=O)O[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@H]1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC 3 TCMID_I_18045 itcm_i_28082 28083 psilostachyin b 5320768 CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C 0 TCMID_I_18068 itcm_i_28083 28084 pterosin j 5320786 CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O 1 TCMID_I_18131 itcm_i_28084 28085 pyranokunthone a 5320803 CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=C(C3=O)C=C(C=C4)O)(C)C CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=C(C3=O)C=C(C=C4)O)(C)C 1 TCMID_I_18238 itcm_i_28085 28086 pyranokunthone b 5320804 CC(=CCCC1(C=CC2=C(O1)C(=O)C3=C(C2=O)C=CC(=C3)O)C)C CC(=CCCC1(C=CC2=C(O1)C(=O)C3=C(C2=O)C=CC(=C3)O)C)C 1 TCMID_I_18239 itcm_i_28086 28087 pyroglutamyl glucosamine 5320809 C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O C1CC(=O)NC1C(=O)NC(C=O)C(C(C(CO)O)O)O 0 TCMID_I_31868 itcm_i_28087 28088 qinghaosu v 5320817 CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O 0 TCMID_I_31874 itcm_i_28088 28089 aspidistrogenin a 5320821 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)OS(=O)(=O)O)O)C)O)C)C)OC1 0 TCMID_I_1899 itcm_i_28089 28090 quassinoid pc03-579b 5320822 CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]([C@@H]3C5=C(C=CC(=C5C[C@H]4OC1=O)C)C)([C@@H](C26CC6)O)O CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]([C@@H]3C5=C(C=CC(=C5C[C@H]4OC1=O)C)C)([C@@H](C26CC6)O)O 1 TCMID_I_18287 itcm_i_28090 28091 quercetagetin-3,4'-dimethyl ether 5320823 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC)O 3 TCMID_I_18293 MOL007421 itcm_i_28091 28092 quercetagetin-3-galactoside 5320824 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_18294 itcm_i_28092 28093 quercetagetin-6,7,3',4'-tetramethyl ether 5320825 COC1=C(C(=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O)OC COC1=C(C(=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O)OC 3 TCMID_I_31876 itcm_i_28093 28094 quercetin-3-l-arabino-7-d-glucoside 5320827 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)O)O)O)O)O)O 3 TCMID_I_18307 itcm_i_28094 28095 quercetin-3-o-malonyl-beta-d-glucoside 5320846 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT19458 TCMID_I_31884 itcm_i_28095 28096 reynoutrin 5320863 C1[C@H]([C@@H]([C@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1[C@H]([C@@H]([C@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT02163 TCMID_I_24494 itcm_i_28096 28097 rabdonervosin c 5320874 CCOC1C2C(CCC(C23C4CCC5CC4(C(C5=C)O)C(=O)OC3O1)O)(C)C CCOC1C2C(CCC(C23C4CCC5CC4(C(C5=C)O)C(=O)OC3O1)O)(C)C 0 TCMID_I_18467 itcm_i_28097 28098 ra-xvi 5320896 C[C@H]1C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC5=CC=C(C=C5)OC)C)C)C)NC2=O)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C C[C@H]1C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC5=CC=C(C=C5)OC)C)C)C)NC2=O)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C 3 TCMID_I_31902 itcm_i_28098 28099 revandchinone 2 5320940 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C 2 TCMID_I_18655 itcm_i_28099 28100 revandchinone 3 5320941 CCCCCCCCCCCCCCCCCCCCCCOC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C CCCCCCCCCCCCCCCCCCCCCCOC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C 2 TCMID_I_18656 itcm_i_28100 28101 revandchinone 4 5320942 CCCCCCCCCCCCCCCCCCOC1(C2=C(C(=CC(=C2)CO)O)C(=O)C3=C1C=C(C=C3O)O)O CCCCCCCCCCCCCCCCCCOC1(C2=C(C(=CC(=C2)CO)O)C(=O)C3=C1C=C(C=C3O)O)O 2 TCMID_I_18657 itcm_i_28101 28102 rhein diglucoside 5320960 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C(=O)O 2 SMIT17456 TCMID_I_18745 itcm_i_28102 28103 rhodiolatuntoside 5320977 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O)O)O)O)O 3 TCMID_I_18776 itcm_i_28103 28104 rhusone 5320983 CCCCCCC/C(=C/C1=C(C(=CC=C1)O)O)/C(=O)CCCCCC CCCCCCC/C(=C/C1=C(C(=CC=C1)O)O)/C(=O)CCCCCC 1 TCMID_I_18808 itcm_i_28104 28105 robustaflavone-7''-methyl ether 5320989 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)O 6 TCMID_I_18851 itcm_i_28105 28106 robustaol b 5320990 CC(C)C(=O)C1=C(C=C(C=C1OC)O)O CC(C)C(=O)C1=C(C=C(C=C1OC)O)O 1 TCMID_I_18853 itcm_i_28106 28107 atalafoline b 5320991 CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O CN1C2=C(C=CC(=C2O)OC)C(=O)C3=C1C(=C(C=C3O)OC)O 3 TCMID_I_1954 itcm_i_28107 28108 romucosine h 5320994 COC1=C(C2=C(C[C@@H]3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1)O COC1=C(C2=C(C[C@@H]3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1)O 2 TCMID_I_18892 | TCMID_I_35585 itcm_i_28108 28109 rosacea acid a 5320995 CC(CC/C=C(\C)/C(=O)O)[C@H]1CCC2([C@@]1(CC[C@@]3([C@H]2CC=C4C3CCC([C@]4(C)CO)O)C)C)C CC(CC/C=C(\C)/C(=O)O)[C@H]1CCC2([C@@]1(CC[C@@]3([C@H]2CC=C4C3CCC([C@]4(C)CO)O)C)C)C 0 TCMID_I_18895 itcm_i_28109 28110 rouhuoside 5321006 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_18946 itcm_i_28110 28111 rubescensin h 5321012 CC1(CCCC23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C(C[C@H](C4O)C(=C)C5O)OC=O)(OC3)O)O)C CC1(CCCC23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C(C[C@H](C4O)C(=C)C5O)OC=O)(OC3)O)O)C 0 TCMID_I_18962 itcm_i_28111 28112 rutaevine acetate 5321030 CC(=O)O[C@H]1C(=O)C2C(OC3C2(COC(=O)C3)C4[C@@]1([C@]56[C@H](O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C CC(=O)O[C@H]1C(=O)C2C(OC3C2(COC(=O)C3)C4[C@@]1([C@]56[C@H](O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C 1 SMIT18837 TCMID_I_25350 itcm_i_28112 28113 sabialactone 5321036 CC1(CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5CC(C4(C2C1)O)OC3=O)C)(C)C)C)C)C CC1(CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5CC(C4(C2C1)O)OC3=O)C)(C)C)C)C)C 0 TCMID_I_19082 itcm_i_28113 28114 sabianone 5321037 CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)CO)C CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)CO)C 0 TCMID_I_19083 itcm_i_28114 28115 sackogenin q 5321040 CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO 0 TCMID_I_25347 itcm_i_28115 28116 sagittatin b 5321056 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)OC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)OC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O 3 TCMID_I_19111 itcm_i_28116 28117 sagittin 5321057 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)O)OC 3 TCMID_I_19112 itcm_i_28117 28118 saikogenin q 5321061 C[C@]1(CCC2([C@H](C[C@@]3(C(=C2C1)C=CC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)CCO C[C@]1(CCC2([C@H](C[C@@]3(C(=C2C1)C=CC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)CCO 0 TCMID_I_19121 itcm_i_28118 28119 saikosaponin m 5321070 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(CCC54C)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(CCC54C)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_19137 itcm_i_28119 28120 (+)-sandvicene 5321095 C[C@@]1(CC[C@@H]2C(=CC1)CCC2(C)C)C=C C[C@@]1(CC[C@@H]2C(=CC1)CCC2(C)C)C=C 0 TCMID_I_19235 itcm_i_28120 28121 sanleng acid 5321100 CCCCCCCCC(C(/C=C/C(CCCCC(=O)O)O)O)O CCCCCCCCC(C(/C=C/C(CCCCC(=O)O)O)O)O 0 SMIT17573 TCMID_I_19280 itcm_i_28121 28122 santalic acid 5321104 C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C(=O)O C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/C(=O)O 0 TCMID_I_23876 itcm_i_28122 28123 ent-18-acetoxy-16-hydroxy-8(14)-pimaren-15-one 5321105 CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)C(=O)CO)C)C CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)C(=O)CO)C)C 0 TCMID_I_235 itcm_i_28123 28124 sarcovaging a 5321126 C/C=C(\C)/C(=O)N[C@H]1[C@H](CC2(C([C@H]1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O C/C=C(\C)/C(=O)N[C@H]1[C@H](CC2(C([C@H]1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O 0 SMIT18833 TCMID_I_25335 itcm_i_28124 28125 sarcovaging b 5321127 C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C)OC(=O)C C/C=C(\C)/C(=O)N[C@@H]1[C@@H](C2CCC3C4CCC(C4(CCC3C2(CC1O)C)C)C(C)N(C)C)OC(=O)C 0 TCMID_I_25334 itcm_i_28125 28126 schinicoumarin 5321163 COC1=C(C2=C(C=C1)C=C(C(=O)O2)OC)OC COC1=C(C2=C(C=C1)C=C(C(=O)O2)OC)OC 2 TCMID_I_19452 itcm_i_28126 28127 schinillylol 5321166 CC(=C)C(CC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)O CC(=C)C(CC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)O 2 TCMID_I_19455 itcm_i_28127 28128 schisandrol 5321168 CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)O)OC)OC)OC)OC)O CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)O)OC)OC)OC)OC)O 2 TCMID_I_30447 itcm_i_28128 28129 schisanhenol acetate 5321169 CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)OC)OC)OC 2 TCMID_I_19462 itcm_i_28129 28130 kadsulactone acid 5321172 CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C 0 TCMID_I_11992 | TCMID_I_19468 itcm_i_28130 28131 schkuhrin ii 5321184 C/C/1=C\C[C@@H](/C(=C\C2C([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O C/C/1=C\C[C@@H](/C(=C\C2C([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O 0 TCMID_I_19496 itcm_i_28131 28132 bata-acetoxyisovalerylshikonin 5321188 CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C 1 TCMID_I_25988 itcm_i_28132 28133 austrospicatine 5321195 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_2024 itcm_i_28133 28134 sculponeata b 5321197 CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(C6=C)O)C(=O)O3)O CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(C6=C)O)C(=O)O3)O 0 TCMID_I_25319 itcm_i_28134 28135 austrotaxine 5321204 CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C 1 TCMID_I_2025 itcm_i_28135 28136 ent-8,9-seco-7α-acetoxy-11β-hydroxykaura-(14),16-dien-9,15-dione 5321211 CC(=O)O[C@@H]1C[C@H]2[C@@](CCCC2(C)C)(C(=O)[C@H](C[C@@H]3C=C1C(=O)C3=C)O)C CC(=O)O[C@@H]1C[C@H]2[C@@](CCCC2(C)C)(C(=O)[C@H](C[C@@H]3C=C1C(=O)C3=C)O)C 0 TCMID_I_19588 itcm_i_28136 28137 ent-8,9-seco-7α-acetoxykaura-8(14),16-dien-9,15-dione 5321212 CC(=O)O[C@@H]1C[C@H]2[C@@](CCCC2(C)C)(C(=O)CC[C@@H]3C=C1C(=O)C3=C)C CC(=O)O[C@@H]1C[C@H]2[C@@](CCCC2(C)C)(C(=O)CC[C@@H]3C=C1C(=O)C3=C)C 0 TCMID_I_19589 itcm_i_28137 28138 secologanic acid 5321213 C=CC1[C@@H](OC=C(C1CC=O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C=CC1[C@@H](OC=C(C1CC=O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_25312 itcm_i_28138 28139 securinol c 5321221 C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O 0 TCMID_I_19627 itcm_i_28139 28140 securiterpenoside 5321222 C=C(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O C=C(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O 0 TCMID_I_19628 itcm_i_28140 28141 sendanone acetate 5321231 CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6[C@@]5(CCC(=O)C6(C)C)C)C)C CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6[C@@]5(CCC(=O)C6(C)C)C)C)C 0 SMIT17663 TCMID_I_19690 itcm_i_28141 28142 sengosterone 5321248 CC1C(C(OC1=O)C)CC(C(C)([C@H]2CCC3([C@@]2(CCC4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O CC1C(C(OC1=O)C)CC(C(C)([C@H]2CCC3([C@@]2(CCC4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O 0 TCMID_I_19715 itcm_i_28142 28143 senkyunolide k 5321252 CCCCC1C2=C(C=CCC2O)C(=O)O1 CCCCC1C2=C(C=CCC2O)C(=O)O1 0 SMIT17672 TCMID_I_19725 itcm_i_28143 28144 avicennin 5321265 CC(=C)/C=C/C1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC CC(=C)/C=C/C1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC 2 TCMID_I_2035 itcm_i_28144 28145 serratenediol-3-acetate 5321266 CC(=O)O[C@H]1CC[C@@]2(C3CC[C@H]4C(=CC[C@@H]5C4(CC[C@H](C5(C)C)O)C)C[C@@]3(CCC2C1(C)C)C)C CC(=O)O[C@H]1CC[C@@]2(C3CC[C@H]4C(=CC[C@@H]5C4(CC[C@H](C5(C)C)O)C)C[C@@]3(CCC2C1(C)C)C)C 0 TCMID_I_19755 itcm_i_28145 28146 serratinidine 5321269 CC1C=C2C34CCCN2CCCC3C(CC4[C@@H]1O)NC(=O)C CC1C=C2C34CCCN2CCCC3C(CC4[C@@H]1O)NC(=O)C 0 TCMID_I_19757 itcm_i_28146 28147 serratumin a 5321272 C/C(=C\CCC(=C)C1COC2C1(C(=O)C([C@@H](O2)CO)O)O)/C(=O)O C/C(=C\CCC(=C)C1COC2C1(C(=O)C([C@@H](O2)CO)O)O)/C(=O)O 0 TCMID_I_19760 itcm_i_28147 28148 sertularamide 5321273 CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O 0 TCMID_I_19761 itcm_i_28148 28149 sesguoiaflavone 5321275 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O 6 SMIT17686 TCMID_I_19770 itcm_i_28149 28150 shakuchirin 5321279 COC1=C(C=CC(=C1C(/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C\C(=O)O)O COC1=C(C=CC(=C1C(/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C\C(=O)O)O 2 TCMID_I_19779 itcm_i_28150 28151 limonexic,acid 5321283 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(=O)OC5O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(=O)OC5O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C 0 TCMID_I_30375 | TCMID_I_39893 itcm_i_28151 28152 sibiricaphenone 5321295 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C(=O)C)CO)O)O)O)O)O 1 TCMID_I_19840 itcm_i_28152 28153 siegesesteric acid i 5321306 CC(C)C(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)COC(=O)C)C)C(=O)O CC(C)C(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)COC(=O)C)C)C(=O)O 0 TCMID_I_25292 itcm_i_28153 28154 siegesmethyletheric acid 5321308 CC12CCCC(C1CCC34C2CCC(C3)C(C4)COC)(C)C(=O)O CC12CCCC(C1CCC34C2CCC(C3)C(C4)COC)(C)C(=O)O 0 TCMID_I_25290 itcm_i_28154 28155 sieversin 5321309 CC1C2C(C=C(C3=CCC(C3C2OC1=O)(C)O)C)OC(=O)C CC1C2C(C=C(C3=CCC(C3C2OC1=O)(C)O)C)OC(=O)C 0 TCMID_I_19866 itcm_i_28155 28156 simulansamide 5321312 CN(C=O)C1=C(C=CC2=CC(=C(C=C21)OC)OC)C3=C(C(=C(C=C3)OC)OC)O CN(C=O)C1=C(C=CC2=CC(=C(C=C21)OC)OC)C3=C(C(=C(C=C3)OC)OC)O 3 TCMID_I_19889 itcm_i_28156 28157 simulanoquinoline 5321314 CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)CC4C5=C(C=CC(=C5OC)OC)C6=C(N4C)C7=CC8=C(C=C7C=C6)OCO8 CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)CC4C5=C(C=CC(=C5OC)OC)C6=C(N4C)C7=CC8=C(C=C7C=C6)OCO8 5 TCMID_I_19888 itcm_i_28157 28158 simulansine 5321315 CC(C)C(CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O CC(C)C(CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O 2 TCMID_I_19890 itcm_i_28158 28159 simulenoline 5321316 CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)O CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)O 2 TCMID_I_19891 itcm_i_28159 28160 sipicacid ethyl ester 5321318 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC 1 TCMID_I_19897 | TCMID_I_19900 | TCMID_I_26493 itcm_i_28160 28161 azalein 5321320 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)O)OC)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)O)OC)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_2053 itcm_i_28161 28162 sinenofural 5321322 CC1CCC2CC3(C1CCC3C=O)OC2(C)C CC1CCC2CC3(C1CCC3C=O)OC2(C)C 0 TCMID_I_19908 itcm_i_28162 28163 sinomontanine d 5321327 CCN1C[C@]2([C@H]3C[C@@]4(C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O)O CCN1C[C@]2([C@H]3C[C@@]4(C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O)O 0 TCMID_I_19940 itcm_i_28163 28164 sinomontanine e 5321329 CCN1C[C@]2([C@H]3C[C@@H]4C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O CCN1C[C@]2([C@H]3C[C@@H]4C1C3(C5CC6[C@H](CC4([C@]5(C6OC)O)O)OC)C(CC2O)O)O 0 TCMID_I_19941 itcm_i_28164 28165 13-acetoxylbrevifoliol 5321337 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_25358 itcm_i_28165 28166 sisalagenone 5321340 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1 0 TCMID_I_19962 itcm_i_28166 28167 sodium tauropythocholate 5321364 CC(CCC(=O)NCCS(=O)(=O)[O-])C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O.[+] CC(CCC(=O)NCCS(=O)(=O)[O-])C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O.[+] 0 SMIT01130 TCMID_I_20022 itcm_i_28167 28168 sodium tauro-alpha-trihydroxy-coprostate 5321366 CC(CCCC(C)C(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(C(CC3C2C(CC4[C@@]3(CCC(C4)O)C)O)O)C.[+] CC(CCCC(C)C(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(C(CC3C2C(CC4[C@@]3(CCC(C4)O)C)O)O)C.[+] 0 TCMID_I_25275 itcm_i_28168 28169 soyasaponin 5321411 C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](C([C@H](O[C@H]3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](C([C@H](O[C@H]3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O 0 TCMID_I_25268 itcm_i_28169 28170 sphaelactone a 5321427 C[C@H]1[C@H]2C/C=C(/CCC=C([C@H]([C@@H]2OC1=O)O)C)\CO C[C@H]1[C@H]2C/C=C(/CCC=C([C@H]([C@@H]2OC1=O)O)C)\CO 0 SMIT17772 TCMID_I_20133 itcm_i_28170 28171 spherosinin 5321428 CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C 2 TCMID_I_20136 itcm_i_28171 28172 sphingolipid lipids01-175 5321429 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)O 0 TCMID_I_20137 itcm_i_28172 28173 spicatine 5321434 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)O)OC(=O)C 1 TCMID_I_20145 itcm_i_28173 28174 spiradine d 5321447 CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6 CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6 0 TCMID_I_20162 itcm_i_28174 28175 baeckeol 5321450 CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O 1 TCMID_I_2097 itcm_i_28175 28176 spirafine ii 5321453 CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N(C5)CCO)C CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N(C5)CCO)C 0 TCMID_I_20165 itcm_i_28176 28177 spirafine iii 5321454 C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6 C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6 0 TCMID_I_20166 itcm_i_28177 28178 spirafine iii a 5321455 C[C@@]12CCCC34C1[C@H](CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O C[C@@]12CCCC34C1[C@H](CC56C3CC(CC5C4N(C2)CCO)C(=C)C6)O 0 TCMID_I_20167 itcm_i_28178 28179 spirafine va 5321460 C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)[C@@](C6)(C)O C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)[C@@](C6)(C)O 0 TCMID_I_20170 itcm_i_28179 28180 baeomycesicacid 5321461 CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O 2 TCMID_I_2101 | TCMID_I_30642 itcm_i_28180 28181 spiramongolin 5321463 COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC 2 TCMID_I_20180 itcm_i_28181 28182 squamosamide 5321487 COC1=CC(=CC(=C1O)OC)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O COC1=CC(=CC(=C1O)OC)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O 3 TCMID_I_20229 itcm_i_28182 28183 staphylin 5321494 CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_20247 itcm_i_28183 28184 1α-acetoxy-ent-junenol 5321505 CC(C)[C@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O)OC(=O)C)C CC(C)[C@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O)OC(=O)C)C 0 TCMID_I_246 itcm_i_28184 28185 stigmasterol arachidate 5321516 CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)/C=C/C(CC)C(C)C)C)C 0 TCMID_I_20355 itcm_i_28185 28186 strychnogucine c 5321534 C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 2 TCMID_I_20398 itcm_i_28186 28187 suberectin 5321538 COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_20421 itcm_i_28187 28188 suberenone 5321539 CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC 2 SMIT19078 TCMID_I_20422 | TCMID_I_30445 itcm_i_28188 28189 surangin a 5321563 CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O 2 TCMID_I_20473 itcm_i_28189 28190 surangin b 5321564 CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O 2 TCMID_I_20474 itcm_i_28190 28191 sutchuenensine 5321566 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)OC)N(CCC6=CC(=C5OC)OC)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)OC)N(CCC6=CC(=C5OC)OC)C)OC 4 TCMID_I_20482 itcm_i_28191 28192 swertipunicoside 5321573 COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O 6 TCMID_I_20498 itcm_i_28192 28193 syringetin-3-o-beta-d-glucoside 5321577 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_31947 itcm_i_28193 28194 19-(z)-taberpsychine 5321582 C/C=C/1\CN(CCC2=C(C3CC1CCO3)NC4=CC=CC=C24)C C/C=C/1\CN(CCC2=C(C3CC1CCO3)NC4=CC=CC=C24)C 2 TCMID_I_20563 itcm_i_28194 28195 taibaienoside vii 5321598 C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC.CCC.CCC.CCOC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CCC.CCC.CCC.CCOC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O 0 TCMID_I_20602 itcm_i_28195 28196 taiwanxan 5321604 CCC(C)C(=O)O[C@H]1CC(=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C)C CCC(C)C(=O)O[C@H]1CC(=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_20631 itcm_i_28196 28197 takatonine 5321605 C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC C[N+]1=C(C2=C(C(=C(C=C2C=C1)OC)OC)OC)CC3=CC=C(C=C3)OC 3 TCMID_I_20633 itcm_i_28197 28198 tacetene 5321610 CC(=CCC/C=C(\C)/CCC=C(C)C)C CC(=CCC/C=C(\C)/CCC=C(C)C)C 0 TCMID_I_20650 itcm_i_28198 28199 tangshenoside ii 5321613 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(C=C)O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(C=C)O 1 SMIT17848 TCMID_I_20657 itcm_i_28199 28200 tangutimine 5321616 C[C@@]12CCCC34C1CCC56[C@]3(CC(CC5C4N=C2)C(=C)[C@H]6O)O C[C@@]12CCCC34C1CCC56[C@]3(CC(CC5C4N=C2)C(=C)[C@H]6O)O 0 TCMID_I_20660 itcm_i_28200 28201 tanshildehyde ii 5321618 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O 2 SMIT18806 TCMID_I_25218 itcm_i_28201 28202 taraxaster-20-en-3β,16α-diol-3-acetate 5321625 C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@H]([C@]2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@H]([C@]2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C 0 TCMID_I_20687 itcm_i_28202 28203 baohuoside iv 5321626 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CC=C(C)C)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CC=C(C)C)O)O)O 3 TCMID_I_2141 itcm_i_28203 28204 taxa-4(20),11-diene-5alpha-hydroxy-1beta,7beta,9alpha,10beta-tetraacetate 5321646 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(CC1)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(CC1)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_31951 itcm_i_28204 28205 taxamedin a 5321649 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_20731 itcm_i_28205 28206 taxane 1 5321650 CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)OC(=O)C CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)O)OC(=O)C)OC(=O)C 0 TCMID_I_20732 | TCMID_I_25957 itcm_i_28206 28207 taxane 2 5321651 CC1=C2[C@H]([C@H]3[C@@]4([C@H](C[C@@H](C(=C)C4[C@@H]([C@@H](C2(C)C)CC1OC(=O)C)OC(=O)C)O)OO3)C)OC(=O)C CC1=C2[C@H]([C@H]3[C@@]4([C@H](C[C@@H](C(=C)C4[C@@H]([C@@H](C2(C)C)CC1OC(=O)C)OC(=O)C)O)OO3)C)OC(=O)C 0 TCMID_I_20733 itcm_i_28207 28208 taxane 3 5321653 CC1=C2[C@H](C([C@@]3([C@H](C[C@@H]4[C@](C3C([C@@]2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)O)O CC1=C2[C@H](C([C@@]3([C@H](C[C@@H]4[C@](C3C([C@@]2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)O)O 1 TCMID_I_20734 itcm_i_28208 28209 taxawallin a 5321656 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20737 itcm_i_28209 28210 taxawallin d 5321657 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C 1 TCMID_I_20738 itcm_i_28210 28211 taxawallin f 5321658 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20739 itcm_i_28211 28212 taxawallin g 5321659 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_20740 itcm_i_28212 28213 taxawallin h 5321660 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20741 itcm_i_28213 28214 2-acetoxy-5-methoxy-6-methyl-3-tridecyl-1,4-benzoquinone 5321663 CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)C)OC(=O)C 0 TCMID_I_255 itcm_i_28214 28215 baohuosu 5321664 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C 3 TCMID_I_2144 itcm_i_28215 28216 taxayuntin a 5321665 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C6=CC=CC=C6)C)O)O 2 TCMID_I_20743 itcm_i_28216 28217 taxayuntin b 5321666 CC1=C2[C@H](C([C@@]3([C@H](C[C@@H]4[C@](C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)O)O CC1=C2[C@H](C([C@@]3([C@H](C[C@@H]4[C@](C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)O)O 1 TCMID_I_20744 itcm_i_28217 28218 taxayuntin g 5321671 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20749 itcm_i_28218 28219 taxane 4 5321672 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20735 itcm_i_28219 28220 taxchin a 5321674 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20752 itcm_i_28220 28221 taxchin b 5321675 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)COC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)COC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20753 itcm_i_28221 28222 taxchinin d 5321678 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_20756 itcm_i_28222 28223 taxchinin g 5321680 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20758 itcm_i_28223 28224 taxchinin h 5321681 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_20759 itcm_i_28224 28225 taxezopidine k 5321694 CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C 1 TCMID_I_20773 | TCMID_I_31972 itcm_i_28225 28226 taxine b' 5321699 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C 0 TCMID_I_20780 | TCMID_I_31977 itcm_i_28226 28227 taxine c 5321700 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O 1 TCMID_I_31978 itcm_i_28227 28228 taxinine h 5321706 CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20785 itcm_i_28228 28229 taxinine k 5321708 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)O)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)O)C)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_31980 itcm_i_28229 28230 taxinine l 5321709 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_31981 itcm_i_28230 28231 taxodine 5321711 COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)O 1 TCMID_I_20792 itcm_i_28231 28232 taxumain a 5321723 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20803 itcm_i_28232 28233 taxumain b 5321724 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20804 itcm_i_28233 28234 taxumairol a 5321725 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)(COC(=O)C4=CC=CC=C4)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)(COC(=O)C4=CC=CC=C4)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20805 itcm_i_28234 28235 taxumairol e 5321729 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20809 itcm_i_28235 28236 taxuspine b 5321734 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_20826 itcm_i_28236 28237 taxuspine d 5321736 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C 1 TCMID_I_20828 itcm_i_28237 28238 taxuspine f 5321737 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C)O 1 TCMID_I_20829 itcm_i_28238 28239 taxuspine g 5321738 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20830 itcm_i_28239 28240 taxuspine j 5321740 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C 2 TCMID_I_31982 itcm_i_28240 28241 taxuspine b 5321744 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O 1 TCMID_I_20834 | TCMID_I_31984 itcm_i_28241 28242 taxusprine d 5321746 CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C 1 TCMID_I_31985 | TCMID_I_20836 itcm_i_28242 28243 taxuspine e 5321747 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)O)O 1 TCMID_I_20837 itcm_i_28243 28244 taxuspine h 5321750 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_20840 itcm_i_28244 28245 taxuspine j 5321751 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20841 | TCMID_I_31990 itcm_i_28245 28246 taxuspine m 5321754 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O 1 TCMID_I_20844 itcm_i_28246 28247 taxuspine n 5321755 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 2 TCMID_I_20845 itcm_i_28247 28248 taxuspine o 5321756 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_20846 | TCMID_I_31995 itcm_i_28248 28249 taxuspine p 5321757 CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20847 itcm_i_28249 28250 taxuspine r 5321759 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20849 itcm_i_28250 28251 taxuspine v 5321763 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20853 itcm_i_28251 28252 taxuspine w 5321766 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O 0 TCMID_I_20854 itcm_i_28252 28253 taxuspine y 5321768 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_20856 itcm_i_28253 28254 taxuyunnine b 5321770 CCC(C)C(=O)O[C@H]1CC(=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)C CCC(C)C(=O)O[C@H]1CC(=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_20858 itcm_i_28254 28255 taxuyunnine c 5321771 CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C 0 TCMID_I_20859 itcm_i_28255 28256 taxuyunnine h 5321777 CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C 0 TCMID_I_20864 itcm_i_28256 28257 taxuyunnine i 5321778 CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C)OC(=O)C)O)C)O CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C)OC(=O)C)O)C)O 0 TCMID_I_20865 itcm_i_28257 28258 taxuyunnine j 5321779 CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H](C1)O)OC(=O)C)C)O CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H](C1)O)OC(=O)C)C)O 0 TCMID_I_20866 itcm_i_28258 28259 tazettine 5321780 CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O 1 TCMID_I_20875 itcm_i_28259 28260 tadehaginoside 5321781 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)O)O)O)O)O 2 TCMID_I_20583 itcm_i_28260 28261 3,4-teracrylshikonin 5321814 CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C 1 SMIT17862 TCMID_I_20952 itcm_i_28261 28262 terpenoid ea-1 5321819 CCCCC/C=C/C=C\C12C[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO CCCCC/C=C/C=C\C12C[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO 0 TCMID_I_20970 itcm_i_28262 28263 terrestribisamide 5321825 COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_20989 itcm_i_28263 28264 terreside a 5321828 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@]19CCC(CO9)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@]19CCC(CO9)C 0 TCMID_I_20984 itcm_i_28264 28265 3-o-tetradecanoyl-1-cyano-2-methyl-1-propene 5321837 CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C 0 SMIT19488 TCMID_I_21026 | TCMID_I_32010 itcm_i_28265 28266 1,2,9,10-tetradehydroaristolane 5321842 CC1CC=CC2=CCC3C(C12C)C3(C)C CC1CC=CC2=CCC3C(C12C)C3(C)C 0 SMIT00786 TCMID_I_21032 itcm_i_28266 28267 1,2,3,4-tetragalloyl-α-d-glucose 5321843 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO 4 TCMID_I_21036 itcm_i_28267 28268 tetrahydrobungeanool 5321844 CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O 0 TCMID_I_21041 itcm_i_28268 28269 tetrahydrocyperaguinone 5321848 CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C CC1COC2=C1C(=O)C3=C(C2=O)OC(C3)C(=C)C 0 SMIT17896 TCMID_I_21047 itcm_i_28269 28270 5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone 5321859 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O 3 SMIT17903 TCMID_I_21079 itcm_i_28270 28271 5,7,3',4'-tetrahydroxy-8-methoxyflavonol-3-o-β-d-galactoside 5321870 COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O 3 TCMID_I_21111 | TCMID_I_32038 itcm_i_28271 28272 5,7,3',5'-tetrahydroxy-6-methylflavanone 5321873 CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=CC(=C3)O)O)O CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=CC(=C3)O)O)O 2 TCMID_I_21118 itcm_i_28272 28273 tetrahydroxytaxadiene 5321887 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)O)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)O)O 0 TCMID_I_21144 itcm_i_28273 28274 1,3,7,8-tetrahydroxyxanthone-1-o-β-d-gluco-pyranoside 5321888 C1=CC2=C(C(=C1O)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC2=C(C(=C1O)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_21156 | TCMID_I_32045 itcm_i_28274 28275 1,3,7,8-tetrahydroxyxanthone-8-o-β-d-gluco-pyranoside 5321889 C1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)O)O C1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)O)O 3 TCMID_I_21157 | TCMID_I_32046 itcm_i_28275 28276 n,n,n',n'-tetramethyl-holarrhimine 5321891 CC([C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C CC([C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C 0 TCMID_I_21180 itcm_i_28276 28277 (-)2d,4d,6d,8d-tetramethyl undecanoic acid 5321893 CCCC(C)CC(C)CC(C)CC(C)C(=O)O CCCC(C)CC(C)CC(C)CC(C)C(=O)O 0 SMIT19502 TCMID_I_32050 itcm_i_28277 28278 thaliadine 5321903 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C=O)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C=O)OC)OC 3 TCMID_I_21222 itcm_i_28278 28279 thalictircine 5321910 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3 2 TCMID_I_32052 itcm_i_28279 28280 thaliracebine 5321915 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C[C@H]5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C[C@H]5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC 4 TCMID_I_21245 itcm_i_28280 28281 thalphenine 5321916 C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C 2 TCMID_I_21250 itcm_i_28281 28282 thalpine 5321918 CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC 5 TCMID_I_32054 itcm_i_28282 28283 thalrugosaminine 22226-73-9 5321919 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC 4 SMIT00744 TCMID_I_21252 itcm_i_28283 28284 thamnolin 5321921 CCCCCCCCCCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O CCCCCCCCCCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O 1 TCMID_I_21256 itcm_i_28284 28285 thelephantin a 5321927 CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O 4 TCMID_I_21277 itcm_i_28285 28286 thelephantin b 5321928 CCCCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O CCCCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O 4 TCMID_I_21278 itcm_i_28286 28287 thelephantin c 5321929 CC(C)C(C)CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O CC(C)C(C)CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O 4 TCMID_I_21279 itcm_i_28287 28288 thellungianin f 5321930 CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C 1 SMIT17934 TCMID_I_21292 itcm_i_28288 28289 thespesone 5321934 CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C 1 TCMID_I_21304 itcm_i_28289 28290 thespone 5321935 CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O 2 TCMID_I_21305 itcm_i_28290 28291 3-(2-thienyl)propargyl aldehyde 5321944 C1=CSC(=C1)C#CC=O C1=CSC(=C1)C#CC=O 1 TCMID_I_21315 itcm_i_28291 28292 thunberginol a 5321948 C1=CC2=C(C(=C1)O)C(=O)OC(=C2)C3=CC(=C(C=C3)O)O C1=CC2=C(C(=C1)O)C(=O)OC(=C2)C3=CC(=C(C=C3)O)O 3 TCMID_I_21340 itcm_i_28292 28293 benzosimuline 5321951 CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C 3 TCMID_I_2227 itcm_i_28293 28294 tirucall-7-en-3,24-dione 5321958 C[C@@H](CCC(=O)C(C)C)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@@H](CCC(=O)C(C)C)[C@@H]1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_21392 itcm_i_28294 28295 tn-1 5321959 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3CCC(C4(C)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 TCMID_I_32074 itcm_i_28295 28296 tomenin 5321970 COC1=C(C(=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC COC1=C(C(=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC 2 TCMID_I_21420 itcm_i_28296 28297 4',5',7-triacetoxy-2'-methoxyisoflavone 5322003 CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC)OC(=O)C)OC(=O)C 3 TCMID_I_21512 itcm_i_28297 28298 2α,5α,10β-triacetoxy-14β-((s)2-methyl)butyryl-oxytaxa-4(20),11-diene 5322004 CCC(C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C CCC(C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C 0 TCMID_I_21513 itcm_i_28298 28299 (2r*,3s*,4r*,5r*,9s*,11s*,15r*)-3,5,15-triacetoxy-14-oxola-thyra-6(17),12e-diene 5322005 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C 0 TCMID_I_21514 itcm_i_28299 28300 2alpha,5alpha,10beta-triacetoxy-14beta-propionyloxytaxa-4(20),11-diene 5322006 CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C 0 TCMID_I_32091 itcm_i_28300 28301 5,10,13-triacetyl-10-debenzoyl brevifoliol 5322007 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_21517 itcm_i_28301 28302 triacetylhispidulin 5322009 CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C 3 TCMID_I_21518 itcm_i_28302 28303 triacontanedioicacid 5322010 C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O 0 TCMID_I_21522 | TCMID_I_32093 itcm_i_28303 28304 14-benzoyl-8-o-methyl-aconine i 5322019 CCN1C[C@@]2(C(CC(C34C2C(C(C31)[C@]5(C([C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)OC)O)COC CCN1C[C@@]2(C(CC(C34C2C(C(C31)[C@]5(C([C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)OC)O)COC 1 TCMID_I_2248 itcm_i_28304 28305 2alpha-benzoyloxy-5alpha-cinmoyloxy-1beta,13alpha-dihydroxy-4(20),11-taxadiene 5322024 CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1O)O)OC(=O)C4=CC=CC=C4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1O)O)OC(=O)C4=CC=CC=C4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C 2 TCMID_I_25198 itcm_i_28305 28306 7,9,10-trideacetyl-abeo-baccatin vi 5322025 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O 1 TCMID_I_21586 itcm_i_28306 28307 1,11 e-tridecadiene-3,5,7,9-tetrayne 5322026 C/C=C/C#CC#CC#CC#CC=C C/C=C/C#CC#CC#CC#CC=C 0 TCMID_I_21590 | TCMID_I_32101 itcm_i_28307 28308 1,4,7-tridecatriene 5322027 CCCCC/C=C/C/C=C/CC=C CCCCC/C=C/C/C=C/CC=C 0 SMIT17989 TCMID_I_21600 itcm_i_28308 28309 2alpha-benzoyloxy-9alpha,10beta-diacetoxy-1beta,5alpha,13alpha-trihydroxy-4(20),11-taxadiene 5322030 CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1O)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1O)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_25197 itcm_i_28309 28310 1,3,4-tridehydrofangchinolium hydroxide 5322032 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](CCC7=CC(=C(C(=C76)O3)O)OC)C)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](CCC7=CC(=C(C(=C76)O3)O)OC)C)OC)OC 4 SMIT00943 TCMID_I_32105 itcm_i_28310 28311 1,3,8-trihydroxy-5-methoxy xanthones 5322042 COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)O)O COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)O)O 3 TCMID_I_43029 | TCMID_I_21777 itcm_i_28311 28312 7alpha,21s,25-trihydroxy-3beta-acetoxy-21s,23r-epoxy-9(11)-en-dammarane 5322043 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]3(C2=CCC4C3(CCC4C5C[C@@H](O[C@@H]5O)CC(C)(C)O)C)C)O)C CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]3(C2=CCC4C3(CCC4C5C[C@@H](O[C@@H]5O)CC(C)(C)O)C)C)O)C 0 SMIT19514 TCMID_I_32110 itcm_i_28312 28313 4,5,6-trihydroxy-aurone 5322048 C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C(=C3O)O)O C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C(=C3O)O)O 2 SMIT18004 TCMID_I_21672 itcm_i_28313 28314 trihydroxybufosterocholanic acid 5322050 CC(CCC(C)C(C)C(=O)O)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C CC(CCC(C)C(C)C(=O)O)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C 0 SMIT01009 TCMID_I_32114 itcm_i_28314 28315 trihydroxybufosterocholenic acid 5322051 CC(C)/C(=C/CC(C)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C)/C(=O)O CC(C)/C(=C/CC(C)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C)/C(=O)O 0 TCMID_I_32115 itcm_i_28315 28316 alpha-trihydroxy coprostanic acid 5322053 CC(CCCC(C)C(=O)O)C1CCC2C1C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O CC(CCCC(C)C(=O)O)C1CCC2C1C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O 0 SMIT19515 TCMID_I_32116 itcm_i_28316 28317 delta23-3alpha,7alpha,12alpha-trihydroxy coprostenic acid 5322054 CC(C/C=C/C(C)C(=O)O)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C CC(C/C=C/C(C)C(=O)O)C1CCC2[C@@]1(C(CC3C2C(C[C@H]4[C@@]3(CCC(C4)O)C)O)O)C 0 TCMID_I_32117 itcm_i_28317 28318 2alpha,5alpha,9alpha-trihydroxy-10beta,13alpha-diacetoxy-4beta,20-epoxytaxa-11-ene 5322055 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1OC(=O)C)O)CO4)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1OC(=O)C)O)CO4)O)C)O)OC(=O)C 0 TCMID_I_32118 itcm_i_28318 28319 trihydroxydiacetoxytaxadiene 5322056 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)O)OC(=O)C 0 TCMID_I_32119 itcm_i_28319 28320 7,3',4'-trihydroxyflavone 2150-11-0 5322065 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O 3 SMIT01096 TCMID_I_21717 MOL002956 itcm_i_28320 28321 2alpha-benzoyloxy-9alpha,10beta,13alpha-triacetoxy-1beta,5alpha-dihydroxy-4(20),11-taxadiene 5322067 CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1OC(=C)C)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1OC(=C)C)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_25194 itcm_i_28321 28322 trihydroxy-isosterocholenicacid 5322070 CC(/C=C/C(C)C(C)C(=O)O)C1CCC2C1C(CC3C2C(CC4C3(CCC(C4)O)C)O)O CC(/C=C/C(C)C(C)C(=O)O)C1CCC2C1C(CC3C2C(CC4C3(CCC(C4)O)C)O)O 0 TCMID_I_21738 | TCMID_I_32124 itcm_i_28322 28323 5,7,4'-trihydroxy-6-methoxyflavanone 94942-49-1 | 57096-02-3 5322074 COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O 2 SMIT00845 | SMIT00968 TCMID_I_21756 | TCMID_I_33254 | TCMID_I_40970 itcm_i_28323 28324 7,2'6'-trihydroxy-5-methoxyflavanone 5322075 COC1=CC(=CC2=C1C(=O)CC(O2)C3=C(C=CC=C3O)O)O COC1=CC(=CC2=C1C(=O)CC(O2)C3=C(C=CC=C3O)O)O 2 SMIT18018 | SMIT19517 TCMID_I_21757 | TCMID_I_32125 itcm_i_28324 28325 5alpha,6beta,7beta-trihydroxy-8alpha-methoxy-2-(2-phenylethyl)chromone 5322081 COC1[C@@H]([C@@H](C(C2=C1OC(=CC2=O)CCC3=CC=CC=C3)O)O)O COC1[C@@H]([C@@H](C(C2=C1OC(=CC2=O)CCC3=CC=CC=C3)O)O)O 2 SMIT19518 TCMID_I_32128 itcm_i_28325 28326 1,2,4-trihydroxyphthalene-4-glucoside 5322082 C1=CC=C2C(=C1)C(=CC(=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CC(=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_21795 itcm_i_28326 28327 eriocarpin b 5322085 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)CO)O)C)C)C CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)CO)O)C)C)C 0 TCMID_I_7272 itcm_i_28327 28328 5-hydroxy-7-methoxy-3-(3-hydroxy-4-methoxy-benzyl)-chroman-4-one 5322101 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3OC)OC)O COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3OC)OC)O 2 TCMID_I_10409 itcm_i_28328 28329 3,6,8-trimethoxy-5,7-dihydroxy-3',4'-methyl-enedioxyflavone 5322102 COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)O COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)O 3 TCMID_I_21895 itcm_i_28329 28330 5,7,2'-trimethoxyflavone 5322103 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC 3 TCMID_I_21896 itcm_i_28330 28331 3,7,11-trimethyldodeca-1,7,10-trien-3-ol-9-one 5322107 CC(=CC(=O)/C=C(\C)/CCCC(C)(C=C)O)C CC(=CC(=O)/C=C(\C)/CCCC(C)(C=C)O)C 0 TCMID_I_21938 itcm_i_28331 28332 [z,e]-4,8,12-trimethyl-3,7,11-tridecatrienoate 5322113 COC(=O)CC/C=C\CC/C=C/CCC=C COC(=O)CC/C=C\CC/C=C/CCC=C 0 SMIT19527 TCMID_I_32148 itcm_i_28332 28333 4,4,8-trimethyl-3beta,7alpha,23-trihydroxy-chola-14,24-dien-21-oic acid-21,23-lactone 5322114 CC(=CC1CC(C(=O)O1)C2CC=C3C2(CCC4C3(C(CC5C4(CC[C@@H](C5(C)C)O)C)O)C)C)C CC(=CC1CC(C(=O)O1)C2CC=C3C2(CCC4C3(C(CC5C4(CC[C@@H](C5(C)C)O)C)O)C)C)C 0 SMIT19528 TCMID_I_32149 itcm_i_28333 28334 tripdiotolnide 5322117 C.CC(C)C12C(O1)C(C3=C(C2O)C(=O)CC4C3(CCC5=C4COC5=O)C)O C.CC(C)C12C(O1)C(C3=C(C2O)C(=O)CC4C3(CCC5=C4COC5=O)C)O 0 SMIT18055 TCMID_I_21972 itcm_i_28334 28335 ent-18-acetoxy-8(14)-pimarene-15s,16-diol 5322120 CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)[C@H](CO)O)C)C CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)[C@H](CO)O)C)C 0 TCMID_I_276 itcm_i_28335 28336 triptofordin a 5322124 C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 2 SMIT18062 TCMID_I_21982 itcm_i_28336 28337 triptofordin e 5322130 CC(=O)OCC12[C@H]([C@H](CC(C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5 CC(=O)OCC12[C@H]([C@H](CC(C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC5=CC=CC=C5 2 SMIT18068 TCMID_I_21988 itcm_i_28337 28338 triptofordinine a1 5322136 CC(=O)OCC12[C@H](CC[C@](C13C(C([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C\C6=CC=CC=C6 CC(=O)OCC12[C@H](CC[C@](C13C(C([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C\C6=CC=CC=C6 3 SMIT18074 TCMID_I_21993 | TCMID_I_21994 itcm_i_28338 28339 triptotin c 5322144 C[C@]12CC[C@@](CC1[C@@]3(CC[C@]4(C5CC[C@@H](C([C@]56[C@@H](O6)CC4[C@]3(CC2)C)(C)C)O)C)C)(C)C(=O)O C[C@]12CC[C@@](CC1[C@@]3(CC[C@]4(C5CC[C@@H](C([C@]56[C@@H](O6)CC4[C@]3(CC2)C)(C)C)O)C)C)(C)C(=O)O 0 SMIT18082 TCMID_I_22005 itcm_i_28339 28340 6-tritriacontanol 5322150 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O 0 TCMID_I_22027 itcm_i_28340 28341 2-tritriacontyl-5-hydr oxy-7-methoxychromone 5322151 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O 2 TCMID_I_22029 | TCMID_I_32159 itcm_i_28341 28342 trufflesphingolipid a 5322153 CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O 0 TCMID_I_22037 itcm_i_28342 28343 (2s,3s,4r)-2-nodecanoylamino-octadecane-1,3,4-triol 5322154 CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O 0 TCMID_I_15664 | TCMID_I_22038 itcm_i_28343 28344 trufflesphingolipid c 5322155 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCC)O)O)O 0 TCMID_I_22039 itcm_i_28344 28345 trufflesphingolipid d 5322156 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)O)O 0 TCMID_I_22040 itcm_i_28345 28346 tuberosine b 5322167 C1CNC2=CC=CC=C2C1(C(=O)O)O C1CNC2=CC=CC=C2C1(C(=O)O)O 1 TCMID_I_22066 itcm_i_28346 28347 turraparvin a 5322176 CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(OC5=O)O)C)O)(C)C)C CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(OC5=O)O)C)O)(C)C)C 0 TCMID_I_22122 itcm_i_28347 28348 turraparvin b 5322177 CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)O)(C)C)C CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)O)(C)C)C 0 TCMID_I_22123 itcm_i_28348 28349 turraparvin c 5322178 CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)OC(=O)C)(C)C)C CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(=O)OC5O)C)OC(=O)C)(C)C)C 0 TCMID_I_22124 itcm_i_28349 28350 turraparvin d 5322179 CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CCNC5=O)C)O)(C)C)C CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CCNC5=O)C)O)(C)C)C 0 TCMID_I_22125 itcm_i_28350 28351 typhaphthalide 5322183 C1=CC=C(C=C1)CC2C3=C(C(=CC=C3)O)C(=O)O2 C1=CC=C(C=C1)CC2C3=C(C(=CC=C3)O)C(=O)O2 2 TCMID_I_22139 itcm_i_28351 28352 typharin 5322184 C1C(OC(=O)C2=C1C=CC=C2O)/C=C/C3=CC=CC=C3 C1C(OC(=O)C2=C1C=CC=C2O)/C=C/C3=CC=CC=C3 2 TCMID_I_22140 itcm_i_28352 28353 ugonin a 5322188 CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)OC2)C CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)OC2)C 3 TCMID_I_22158 itcm_i_28353 28354 arboreumine 5323511 C[C@@H](O)/C=C/C(=C/C(=O)NCC(C(=O)C(CNC(=O)/C=C(/C=C/[C@@H](O)C)\C)(C)C)(C)C)/C C[C@@H](O)/C=C/C(=C/C(=O)NCC(C(=O)C(CNC(=O)/C=C(/C=C/[C@@H](O)C)\C)(C)C)(C)C)/C 0 TCMID_I_1612 itcm_i_28354 28355 centradixin 5323514 COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OS(=O)(=O)[O-] COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OS(=O)(=O)[O-] 3 TCMID_I_3398 itcm_i_28355 28356 securixanthone a 5323522 COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O COC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O 3 TCMID_I_19630 | TCMID_I_41917 itcm_i_28356 28357 centabractein 5323557 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OS(=O)(=O)[O-])O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OS(=O)(=O)[O-])O 3 TCMID_I_3387 itcm_i_28357 28358 isoscutellarein 4'-methyl ether 8-o-β-d-glu-curonide 6''-n-butyl ester 5323572 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O 3 TCMID_I_11705 | TCMID_I_31382 itcm_i_28358 28359 nigrolineaxanthone n 5323589 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)O)O)O)C 3 TCMID_I_15578 itcm_i_28359 28360 gossypetin-3,5-dimethyl ether 5323591 COC1=C2C(=C(C(=C1)O)O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O COC1=C2C(=C(C(=C1)O)O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O 3 TCMID_I_8959 itcm_i_28360 28361 8-hydroxy-5,6,7-trimethoxycoumarin 5323870 COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC COC1=C(C(=C(C2=C1C=CC(=O)O2)O)OC)OC 2 TCMID_I_10785 itcm_i_28361 28362 picrasidine l 5324104 CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=CC=CC=C24 CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=CC=CC=C24 2 TCMID_I_17290 itcm_i_28362 28363 4beta-carboxymethyl-(-)-epicatechin 5324260 COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3OC)O)C(=O)OC)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3OC)O)C(=O)OC)O 3 TCMID_I_28877 itcm_i_28363 28364 vismiaguianin a 5324262 CC1=CC2=CC(=CC(=C2C3=C1C4=C(C=CC(O4)(C)C)C(=O)O3)O)OC CC1=CC2=CC(=CC(=C2C3=C1C4=C(C=CC(O4)(C)C)C(=O)O3)O)OC 3 TCMID_I_22527 itcm_i_28364 28365 fucaxanthone a 5324264 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)/C)C 3 TCMID_I_7973 itcm_i_28365 28366 picrasidine i 5324360 COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C=C COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C=C 3 TCMID_I_17287 itcm_i_28366 28367 ancistrolikokine d 5324374 C[C@H]1CC2=C(C(=O)C=C(C2=C(N1)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C C[C@H]1CC2=C(C(=O)C=C(C2=C(N1)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C 2 TCMID_I_1146 itcm_i_28367 28368 3,3'-di-o-methylellagicacid4-(5''-acetyl)-α-l-arabinofuranoside 5324376 CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O 4 TCMID_I_6344 | TCMID_I_36872 itcm_i_28368 28369 6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde 5324479 CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)C=O 2 TCMID_I_2621 itcm_i_28369 28370 uclealine a 5324480 C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 4 TCMID_I_15282 itcm_i_28370 28371 ugonin g 5324506 CC1=CCCC([C@H]1CC2=C(C3=C(C=C2O)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)(C)C CC1=CCCC([C@H]1CC2=C(C3=C(C=C2O)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)(C)C 3 TCMID_I_22164 itcm_i_28371 28372 olibergin a 5324507 COC1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC)O COC1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC)O 3 TCMID_I_16072 | TCMID_I_33258 itcm_i_28372 28373 nigrolineaxanthone a 5324508 CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O 3 TCMID_I_15565 itcm_i_28373 28374 4,5-dihydro-5'α-hydroxy-4'α-methoxy-6α,12α-dehydro-α-toxicarol 5324510 CC1([C@@H]([C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C CC1([C@@H]([C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)OC)O)C 3 TCMID_I_5637 itcm_i_28374 28375 peucedanone 5324562 CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O 2 TCMID_I_17021 itcm_i_28375 28376 stilbostemin c 5324629 CC1=C(C=C(C=C1O)CCC2=CC=CC=C2O)O CC1=C(C=C(C=C1O)CCC2=CC=CC=C2O)O 2 TCMID_I_26199 itcm_i_28376 28377 4-hydroxysaprorthoquinone 5325817 CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O 1 TCMID_I_10690 itcm_i_28377 28378 4''-hydroxytigloyldecursinol 5326154 C/C(=C\CO)/C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C C/C(=C\CO)/C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C 2 TCMID_I_10764 itcm_i_28378 28379 lumichrome 5326566 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 3 TCMID_I_28036 itcm_i_28379 28380 22,23-dihydroergosterol 5326970 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_25925 itcm_i_28380 28381 arcyriaflavin a 5327723 C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)NC4=O C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)NC4=O 5 TCMID_I_1624 itcm_i_28381 28382 1- [α-(1- adamantyl)]- phenyl thiosemicarbazide 5337921 C1C2CC3CC1CC(C2)(C3)/C(=N/NC(=S)N)/C4=CC=CC=C4 C1C2CC3CC1CC(C2)(C3)/C(=N/NC(=S)N)/C4=CC=CC=C4 1 TCMID_I_35120 itcm_i_28382 28383 cissamparine 5351601 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC 3 SMIT14685 TCMID_I_23527 itcm_i_28383 28384 ergothioneine 5351619 C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-] C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-] 1 TCMID_I_7253 itcm_i_28384 28385 rolliniastatin 1 5352043 CCCCCCCCCC[C@@H](C1CC[C@H](O1)[C@@H]2CCC(O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O CCCCCCCCCC[C@@H](C1CC[C@H](O1)[C@@H]2CCC(O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O 0 SMIT17491 TCMID_I_18884 itcm_i_28385 28386 4-nerolidylcatechol 5352089 CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C=C1)O)O)/C)C CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C=C1)O)O)/C)C 1 TCMID_I_15496 itcm_i_28386 28387 guttiferone a 5352090 CC(=CCC[C@@]1([C@H](C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C CC(=CCC[C@@]1([C@H](C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C 1 TCMID_I_9088 itcm_i_28387 28388 (Trans)-1,9 dodecadiene 5352157 C/C=C/CCCCCC/C=C/C C/C=C/CCCCCC/C=C/C 0 TCMID_I_41215 itcm_i_28388 28389 2,6-dimethyl-2-heptel 5352222 CC(C)CC/C=C(\C)/C=O CC(C)CC/C=C(\C)/C=O 0 TCMID_I_26827 itcm_i_28389 28390 (3 trans)- hexadecene 5352251 CCCCCCCCCCCC/C=C/CC CCCCCCCCCCCC/C=C/CC 0 TCMID_I_33892 | TCMID_I_36215 itcm_i_28390 28391 7-Hexadecene 5352264 CCCCCCCC/C=C/CCCCCC CCCCCCCC/C=C/CCCCCC 0 TCMID_I_36216 itcm_i_28391 28392 lead 5352425 [Pb] [Pb] 0 TCMID_I_33262 | TCMID_I_33263 itcm_i_28392 28393 stannum 5352426 [Sn] [Sn] 0 TCMID_I_24871 | TCMID_I_33264 itcm_i_28393 28394 2-hexenyl benzoate 5352456 CCC/C=C/COC(=O)C1=CC=CC=C1 CCC/C=C/COC(=O)C1=CC=CC=C1 1 TCMID_I_9525 itcm_i_28394 28395 β-ionone epoxide 5352481 CC(=O)/C=C/C12C(CCCC1(O2)C)(C)C CC(=O)/C=C/C12C(CCCC1(O2)C)(C)C 0 TCMID_I_36858 itcm_i_28395 28396 (z)-3-hexenyl,isobutyrate 5352539 CC/C=C\CCOC(=O)C(C)C CC/C=C\CCOC(=O)C(C)C 0 TCMID_I_29387 itcm_i_28396 28397 (1e)-1-octenyl,acetate 5352540 CCCCCC/C=C/OC(=O)C CCCCCC/C=C/OC(=O)C 0 TCMID_I_28643 itcm_i_28397 28398 methyl,cis-1-propenyl,trisulfide 5352691 C/C=C\SSSC C/C=C\SSSC 0 TCMID_I_27998 itcm_i_28398 28399 1,3z-tridecadiene-5,7,9,11-tetrayne 5352704 CC#CC#CC#CC#C/C=C\C=C CC#CC#CC#CC#C/C=C\C=C 0 TCMID_I_21589 itcm_i_28399 28400 ethyl cis-4-octenoate 5352770 CCC/C=C\CCC(=O)OCC CCC/C=C\CCC(=O)OCC 0 TCMID_I_38333 itcm_i_28400 28401 Isopropyl Linoleate 5352860 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C 0 TCMID_I_39813 itcm_i_28401 28402 allyl,cis-1-propenyl,disulfide 5352907 C/C=C\SSCC=C C/C=C\SSCC=C 0 TCMID_I_28555 itcm_i_28402 28403 (E)-3,7-dimethyl-2,6- octadiene-1-ol 5353011 CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C 1 TCMID_I_42207 itcm_i_28403 28404 8-isopropenyl-1,5-dimethyl-1,5-cyclodecadiene 5353644 C/C/1=C/CC/C(=C\CC(CC1)C(=C)C)/C C/C/1=C/CC/C(=C\CC(CC1)C(=C)C)/C 0 TCMID_I_43299 itcm_i_28404 28405 4- guaethol 5354280 CCOC1=C(C=C(C=C1)/C=C/C)O CCOC1=C(C=C(C=C1)/C=C/C)O 1 TCMID_I_37706 itcm_i_28405 28406 4-methyl-1-phenyl-1-penten-3-one 5354448 CC(C)C(=O)/C=C/C1=CC=CC=C1 CC(C)C(=O)/C=C/C1=CC=CC=C1 1 TCMID_I_26922 itcm_i_28406 28407 [z]-2-nonel 5354833 CCCCCC/C=C\C=O CCCCCC/C=C\C=O 0 SMIT16886 TCMID_I_28497 | TCMID_I_33269 MOL008343 itcm_i_28407 28408 flavokawain a 5355469 COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O 2 TCMID_I_7817 itcm_i_28408 28409 anticancer flavonoid pmv70p691-93 5356121 COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O 2 TCMID_I_1418 | TCMID_I_35804 itcm_i_28409 28410 2,4-Diphenyl-4-methyl-2(E)-Pentene 5356300 C/C(=C\C(C)(C)C1=CC=CC=C1)/C2=CC=CC=C2 C/C(=C\C(C)(C)C1=CC=CC=C1)/C2=CC=CC=C2 2 TCMID_I_42722 itcm_i_28410 28411 Cis-3-heptene 5357258 CCC/C=C\CC CCC/C=C\CC 0 TCMID_I_35248 itcm_i_28411 28412 (Z)-2- heptaldehyde 5357407 CCCCCC/C=N/N(C)C CCCCCC/C=N/N(C)C 0 TCMID_I_37666 itcm_i_28412 28413 2,,4-dihydroxy,benzoic,acid 5357439 C1=CC=C(C(=C1)C(=O)O)NN=C2C=CC(=O)C=C2 C1=CC=C(C(=C1)C(=O)O)NN=C2C=CC(=O)C=C2 1 TCMID_I_28165 itcm_i_28413 28414 2'- hydroxy- 4, 4'- dimethoxychalcone 5357488 COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)O COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)O 2 TCMID_I_40977 itcm_i_28414 28415 2-heptenoic acid ethyl ester 5358363 CCCC/C=C/C(=O)OCC CCCC/C=C/C(=O)OCC 0 TCMID_I_34686 itcm_i_28415 28416 fumarprotocetraricacid 5358397 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O 2 TCMID_I_7997 itcm_i_28416 28417 acanthospermolide 5358491 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_90 itcm_i_28417 28418 gnidilatidin 20-palmitate 5358536 CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C 1 TCMID_I_8900 itcm_i_28418 28419 phyllanthostatin 1 5358585 C[C@H]1COC2(C[C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@]4(CO4)[C@@H]5CC[C@H](C[C@@H]5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O C[C@H]1COC2(C[C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@]4(CO4)[C@@H]5CC[C@H](C[C@@H]5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O 1 TCMID_I_17203 itcm_i_28419 28420 acanthamolide 5358795 C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2 0 TCMID_I_76 itcm_i_28420 28421 dihydroacanthospermal a 5358826 C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_5536 | TCMID_I_30120 itcm_i_28421 28422 auriculatin 5358847 CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C 3 TCMID_I_2014 itcm_i_28422 28423 24-Methylene-25-methyltirucall-7-en-3-one 5358848 C/C/1=C\CCC2(C(O2)CC3CCC(C(CC1)O)(OC(=O)C3=C)C)C C/C/1=C\CCC2(C(O2)CC3CCC(C(CC1)O)(OC(=O)C3=C)C)C 0 TCMID_I_33271 itcm_i_28423 28424 ethyl fumarate 5358902 CCOC(=O)/C=C/C(=O)O CCOC(=O)/C=C/C(=O)O 0 TCMID_I_33272 | TCMID_I_33273 itcm_i_28424 28425 alterriol 5359485 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O 3 TCMID_I_29082 itcm_i_28425 28426 arsenicum 5359596 [As] [As] 0 TCMID_I_24575 | TCMID_I_33274 | TCMID_I_24722 itcm_i_28426 28427 hyperoxide 5359597 [O-][O] [O-][O] 0 TCMID_I_26476 itcm_i_28427 28428 indium 5359967 [In] [In] 0 TCMID_I_33275 itcm_i_28428 28429 glycin 5360117 C(C(=O)[O])N C(C(=O)[O])N 0 TCMID_I_24949 itcm_i_28429 28430 alterriol,monomethyl,ether 5360741 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O 3 TCMID_I_29560 itcm_i_28430 28431 5,2',6'-trihydrox y-7-methoxyflavone 5360930 COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=CC=C3 COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=CC=C3 3 TCMID_I_21758 itcm_i_28431 28432 5Z-Dodecel 5362687 CCCCCC/C=C\CCCC=O CCCCCC/C=C\CCCC=O 0 TCMID_I_36242 itcm_i_28432 28433 E-2-Hexadecacen-1-ol 5362706 CCCCCCCCCCCCC/C=C/CO CCCCCCCCCCCCC/C=C/CO 0 TCMID_I_40073 itcm_i_28433 28434 6-cis-nonel 5362720 CC/C=C\CCCCC=O CC/C=C\CCCCC=O 0 TCMID_I_29288 itcm_i_28434 28435 9,15- octadecadienoic acid methyl ester 5362738 CC/C=C/CCCC/C=C/CCCCCCCC(=O)OC CC/C=C/CCCC/C=C/CCCCCCCC(=O)OC 0 TCMID_I_40978 itcm_i_28435 28436 Z-11-Tetradecenoic acid 5362743 CC/C=C\CCCCCCCCCC(=O)O CC/C=C\CCCCCCCCCC(=O)O 0 TCMID_I_38548 itcm_i_28436 28437 2,4-Undecadien-1-ol 5362760 CCCCCC/C=C/C=C/CO CCCCCC/C=C/C=C/CO 0 TCMID_I_42748 itcm_i_28437 28438 Cyclooctene ,1 , 2-dimethyl- 5362808 C/C/1=C(/CCCCCC1)\C C/C/1=C(/CCCCCC1)\C 0 TCMID_I_40981 itcm_i_28438 28439 4-methyl-1,4-Heptadiene 5362810 CC/C=C(\C)/CC=C CC/C=C(\C)/CC=C 0 TCMID_I_40982 itcm_i_28439 28440 Cis-4-heptel 5362814 CC/C=C\CCC=O CC/C=C\CCC=O 0 TCMID_I_36534 itcm_i_28440 28441 (E,Z)-2,6-Nodien-1-ol 5362833 CC/C=C\CC/C=C/CO CC/C=C\CC/C=C/CO 0 TCMID_I_40983 itcm_i_28441 28442 2,6-dimethyl-1,5,7-octatrien-3-ol 5362854 CC(=C)C(C/C=C(\C)/C=C)O CC(=C)C(C/C=C(\C)/C=C)O 0 TCMID_I_28540 itcm_i_28442 28443 humulen-(v1) 5362885 C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1 C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1 0 TCMID_I_30175 itcm_i_28443 28444 trans-2-ethyl-2-butel 5362897 CC/C(=C\C)/C=O CC/C(=C\C)/C=O 0 TCMID_I_33277 itcm_i_28444 28445 farnesene epoxide 5362910 CC(=CCC/C(=C/CCC(=C)C1CO1)/C)C CC(=CCC/C(=C/CCC(=C)C1CO1)/C)C 0 TCMID_I_33278 | TCMID_I_40985 itcm_i_28445 28446 2, 6-Dimethyl-octa-2, 6-dien-1-ol 5363122 C/C=C(\C)/CC/C=C(\C)/CO C/C=C(\C)/CC/C=C(\C)/CO 0 TCMID_I_40986 itcm_i_28446 28447 10-Methyl-8-tetradecen-1-ol acetate 5363228 CCCCC(C)/C=C/CCCCCCCOC(=O)C CCCCC(C)/C=C/CCCCCCCOC(=O)C 0 TCMID_I_40074 itcm_i_28447 28448 3-decen-2-one 5363233 CCCCCC/C=C/C(=O)C CCCCCC/C=C/C(=O)C 0 TCMID_I_24024 itcm_i_28448 28449 5-isopropyl-6,6-dimethyl-hept-3-ene-2,5-diol 5363341 CC(C)C(/C=C/C(C)O)(C(C)(C)C)O CC(C)C(/C=C/C(C)O)(C(C)(C)C)O 0 TCMID_I_40987 itcm_i_28449 28450 (3E,5 E)-Octadien-2-one 5363505 CC(=O)/C=C/CCC=C CC(=O)/C=C/CCC=C 0 TCMID_I_42488 itcm_i_28450 28451 vitexin xyloside 5364006 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC5C(C(C(C(O5)O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)COC5C(C(C(C(O5)O)O)O)O)O)O)O)O 3 SMIT00299 TCMID_I_23819 itcm_i_28451 28452 Z-8-Methyl-9-tetradecenoic acid 5364410 CCCC/C=C\C(C)CCCCCCC(=O)O CCCC/C=C\C(C)CCCCCCC(=O)O 0 TCMID_I_38859 itcm_i_28452 28453 15-Tetracosenoic acid, methyl ester 5364424 CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC 0 TCMID_I_40988 MOL010682 itcm_i_28453 28454 9-Nodecene 5364436 CCCCCCCCC/C=C/CCCCCCCC CCCCCCCCC/C=C/CCCCCCCC 0 TCMID_I_36219 itcm_i_28454 28455 (Z)- 7- hexadecel 5364438 CCCCCCCC/C=C\CCCCCC=O CCCCCCCC/C=C\CCCCCC=O 0 TCMID_I_34885 itcm_i_28455 28456 (E)-3-nonene 5364445 CCCCC/C=C/CC CCCCC/C=C/CC 0 TCMID_I_35335 itcm_i_28456 28457 Z- 1,6- tridecadiene 5364461 CCCCCC/C=C\CCCC=C CCCCCC/C=C\CCCC=C 0 TCMID_I_40990 itcm_i_28457 28458 E-1,9-Tetradecadiene 5364467 CCCC/C=C/CCCCCCC=C CCCC/C=C/CCCCCCC=C 0 TCMID_I_40991 itcm_i_28458 28459 3-Hexadecene,(Z)- 5364494 CCCCCCCCCCCC/C=C\CC CCCCCCCCCCCC/C=C\CC 0 TCMID_I_40992 itcm_i_28459 28460 (z)-13-octadecel 5364497 CCCC/C=C\CCCCCCCCCCCC=O CCCC/C=C\CCCCCCCCCCCC=O 0 TCMID_I_29587 MOL011651 itcm_i_28460 28461 1- Cyclohexylnonene 5364533 CCCCCCC/C=C/C1CCCCC1 CCCCCCC/C=C/C1CCCCC1 0 TCMID_I_38691 itcm_i_28461 28462 (e)-5-octadecene 5364598 CCCCCCCCCCCC/C=C/CCCC CCCCCCCCCCCC/C=C/CCCC 0 TCMID_I_29476 itcm_i_28462 28463 (Z)-3-Nonen-1-ol 5364631 CCCCC/C=C\CCO CCCCC/C=C\CCO 0 TCMID_I_39274 itcm_i_28463 28464 Z-11-Pentadecenol 5364635 CCC/C=C\CCCCCCCCCCO CCC/C=C\CCCCCCCCCCO 0 TCMID_I_33284 itcm_i_28464 28465 (Z)-9- pentadecen-1-ol 5364682 CCCCC/C=C\CCCCCCCCO CCCCC/C=C\CCCCCCCCO 0 TCMID_I_37660 itcm_i_28465 28466 (E)-2-Decenol 5364942 CCCCCCC/C=C/CO CCCCCCC/C=C/CO 0 TCMID_I_38036 | TCMID_I_28868 MOL010705 itcm_i_28466 28467 [e]-2-tridecen-1-ol 5364949 CCCCCCCCCC/C=C/CO CCCCCCCCCC/C=C/CO 0 TCMID_I_28184 itcm_i_28467 28468 trans-2-Undecen-1-ol 5365004 CCCCCCCC/C=C/CO CCCCCCCC/C=C/CO 0 TCMID_I_36676 itcm_i_28468 28469 cis-3-hexenyl propiote 33467-74-2 5365049 CC/C=C\CCOC(=O)CC CC/C=C\CCOC(=O)CC 0 SMIT02098 TCMID_I_24337 | TCMID_I_37781 itcm_i_28469 28470 (Z)-2- hexene butyrate 5365069 CC/C=C\CCOC(=O)C(C)CC CC/C=C\CCOC(=O)C(C)CC 0 TCMID_I_37787 itcm_i_28470 28471 4-octen-3-ol,2,2-dimethyl- 5365109 CCC/C=C/C(C(C)(C)C)O CCC/C=C/C(C(C)(C)C)O 0 TCMID_I_40995 itcm_i_28471 28472 hexadecadienoic acid,methyl ester 5365579 CCCCC/C=C/C/C=C/CCCCCC(=O)OC CCCCC/C=C/C/C=C/CCCCCC(=O)OC 0 TCMID_I_41497 itcm_i_28472 28473 1,E-11,Z-13-octadecatriene 5365585 CCCC/C=C\C=C\CCCCCCCCC=C CCCC/C=C\C=C\CCCCCCCCC=C 0 TCMID_I_40997 itcm_i_28473 28474 Cyclodecene 5365612 C1CCCC/C=C\CCC1 C1CCCC/C=C\CCC1 0 TCMID_I_33289 itcm_i_28474 28475 cis, cis- 7, 10,- hexadecadiel 5365665 CCCCC/C=C\C/C=C\CCCCCC=O CCCCC/C=C\C/C=C\CCCCCC=O 0 TCMID_I_40998 itcm_i_28475 28476 9,12-octadecadienoic acid, ethyl ester 544-35-4 | 112-63-0 | 1191-41-9 5365672 CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC 0 SMIT01796 | SMIT02526 | SMIT02527 TCMID_I_41209 MOL006963 itcm_i_28476 28477 2-(9Z, 12Z-Octadecadienyloxy)ethanol 5365675 CCCCC/C=C\C/C=C\CCCCCCCCOCCO CCCCC/C=C\C/C=C\CCCCCCCCOCCO 0 TCMID_I_41907 itcm_i_28477 28478 6,9- heptadecadiene 5365698 CCCCCCC/C=C/C/C=C/CCCCC CCCCCCC/C=C/C/C=C/CCCCC 0 TCMID_I_41001 | TCMID_I_41002 itcm_i_28478 28479 geranyl vinyl ether 5365842 CC(=CCC/C(=C/COC=C)/C)C CC(=CCC/C(=C/COC=C)/C)C 0 TCMID_I_34773 itcm_i_28479 28480 E,E,E)-3,7,11,15-Tetramethylhexadeca-1,3,6,10,14-pentaene 5365883 CC(=CCC/C(=C/CC/C(=C/C/C=C(\C)/C=C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/C/C=C(\C)/C=C)/C)/C)C 0 TCMID_I_41006 itcm_i_28480 28481 2,6-dimethyl-2,6-octadiene 5365898 C/C=C(\C)/CCC=C(C)C C/C=C(\C)/CCC=C(C)C 0 TCMID_I_43155 MOL003984 itcm_i_28481 28482 neryl iso-butyrate 5365991 CC(C)C(=O)OC/C=C(/C)\CCC=C(C)C CC(C)C(=O)OC/C=C(/C)\CCC=C(C)C 0 TCMID_I_43329 itcm_i_28482 28483 isomorellicacid 5366120 CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C 1 TCMID_I_11537 | TCMID_I_31361 itcm_i_28483 28484 (e)-9-methyl-2-undecene 5366154 CCC(C)CCCCC/C=C/C CCC(C)CCCCC/C=C/C 0 TCMID_I_28736 itcm_i_28484 28485 3, 7, 11, 15-tetramethyl-2-Hexadecene 5366161 C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C 0 TCMID_I_41011 itcm_i_28485 28486 2-hepten-4-ol 5366235 CCCC(/C=C/C)O CCCC(/C=C/C)O 0 TCMID_I_33291 itcm_i_28486 28487 6- octadecenoic acid methyl ester 5366845 CCCCCCCCCCC/C=C/CCCCC(=O)OC CCCCCCCCCCC/C=C/CCCCC(=O)OC 0 TCMID_I_37673 itcm_i_28487 28488 9,12,15-Octadecatrien-1-ol 5367327 CC/C=C/C/C=C/C/C=C/CCCCCCCCO CC/C=C/C/C=C/C/C=C/CCCCCCCCO 0 TCMID_I_41013 itcm_i_28488 28489 [e]4-hexadecen-6-yne 5367338 CCCCCCCCC/C=C/C#CCCC CCCCCCCCC/C=C/C#CCCC 0 TCMID_I_27854 itcm_i_28489 28490 cis,cis,cis-7,10,13-hexadecatriel 5367366 CC/C=C\C/C=C\C/C=C\CCCCCC=O CC/C=C\C/C=C\C/C=C\CCCCCC=O 0 TCMID_I_41014 | TCMID_I_41015 itcm_i_28490 28491 Cyclooctene, 3-(1-methylethenyl 5367373 CC(=C)C/1CCCCC/C=C1 CC(=C)C/1CCCCC/C=C1 0 TCMID_I_41016 itcm_i_28491 28492 1,3,6-Octatriene 5367382 C/C=C/C/C=C/C=C C/C=C/C/C=C/C=C 0 TCMID_I_41017 itcm_i_28492 28493 (2Z)-2-pentadecen-4-yne 5367422 CCCCCCCCCCC#C/C=C\C CCCCCCCCCCC#C/C=C\C 0 TCMID_I_40251 itcm_i_28493 28494 6, 10-Dimethyl-3-(1-methylethylidene)-1-cyclodecene 5367423 CC1CCCC(/C=C\C(=C(C)C)CC1)C CC1CCCC(/C=C\C(=C(C)C)CC1)C 0 TCMID_I_41019 itcm_i_28494 28495 3-Heptadecen-5-yne,(Z)- 5367448 CCCCCCCCCCCC#C/C=C\CC CCCCCCCCCCCC#C/C=C\CC 0 TCMID_I_41020 itcm_i_28495 28496 1,5Z,7E-Dodecatriene 5367454 CCCC/C=C/C=C\CCC=C CCCC/C=C/C=C\CCC=C 0 TCMID_I_41904 itcm_i_28496 28497 9,12,15-octadecatrienoic acid,methyl ester 301-00-8 | 112-63-0 | 1191-41-9 5367462 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC 0 SMIT02277 | SMIT02513 | SMIT02514 TCMID_I_40053 MOL011081 itcm_i_28497 28498 cis-3-hexenyl benzoate 5367706 CC/C=C\CCOC(=O)C1=CC=CC=C1 CC/C=C\CCOC(=O)C1=CC=CC=C1 1 TCMID_I_37071 | TCMID_I_38979 itcm_i_28498 28499 (3E)-3-(2-propenylidene)一1-cyclobutene 5368360 C=C/C=C/1\CC=C1 C=C/C=C/1\CC=C1 0 TCMID_I_35513 itcm_i_28499 28500 alpha.-Santalol 5368797 C/C(=C\CCC1(C2CC3C1(C3C2)C)C)/CO C/C(=C\CCC1(C2CC3C1(C3C2)C)C)/CO 0 TCMID_I_33294 itcm_i_28500 28501 4-(2-methylcyclohex-1-enyl)-but-2-el 5368932 CC1=C(CCCC1)C/C=C/C=O CC1=C(CCCC1)C/C=C/C=O 0 TCMID_I_40245 itcm_i_28501 28502 3,4,4-trimethyl-2-hexene 5369064 CCC(C)(C)/C(=C/C)/C CCC(C)(C)/C(=C/C)/C 0 TCMID_I_21949 itcm_i_28502 28503 trans-2-(2-Pentenyl)furan 5369957 CC/C=C/CC1=CC=CO1 CC/C=C/CC1=CC=CO1 1 TCMID_I_36665 itcm_i_28503 28504 cis-2-(2-pentenyl)furan 5370006 CC/C=C\CC1=CC=CO1 CC/C=C\CC1=CC=CO1 1 TCMID_I_38974 itcm_i_28504 28505 lonicerine 5370086 C/C=C/1\CNC2CC1C(C34C2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC C/C=C/1\CNC2CC1C(C34C2(NC5=CC=CC=C53)OCC4)(CO)C(=O)OC 1 TCMID_I_12982 itcm_i_28505 28506 2, 6-dimethyl-2,4-heptadiene 5370124 CC(C)/C=C/C=C(C)C CC(C)/C=C/C=C(C)C 0 TCMID_I_41801 itcm_i_28506 28507 1,3-pentadiene,2,4-di-t-butyl- 5370147 C/C(=C\C(=C)C(C)(C)C)/C(C)(C)C C/C(=C\C(=C)C(C)(C)C)/C(C)(C)C 0 TCMID_I_41026 itcm_i_28507 28508 1-propenyl-1-propynyl sulfide 5370314 C/C=C/SC#CC C/C=C/SC#CC 0 TCMID_I_34676 itcm_i_28508 28509 daechunine S2 5370447 CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C/NC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C/NC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C 1 TCMID_I_34933 itcm_i_28509 28510 1,1'-thiobis-1-propene 5370448 C/C=C/S/C=C/C C/C=C/S/C=C/C 0 TCMID_I_34682 itcm_i_28510 28511 (E)- 2- hexenoic acid- butyl ester 5370502 CCCCOC(=O)/C=C/CCC CCCCOC(=O)/C=C/CCC 0 TCMID_I_34882 itcm_i_28511 28512 benzeneacetic 5370599 C1=CC=C(C=C1)CC(=O)OC/C=C/C2=CC=CC=C2 C1=CC=C(C=C1)CC(=O)OC/C=C/C2=CC=CC=C2 2 TCMID_I_39885 itcm_i_28512 28513 trans-1-phenyl-1-pentene 5370618 CCC/C=C/C1=CC=CC=C1 CCC/C=C/C1=CC=CC=C1 1 TCMID_I_30406 itcm_i_28513 28514 alpha-iron(cis) 5371002 CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C 0 TCMID_I_31322 itcm_i_28514 28515 1,6,6-trimethyl-7-(3-oxobut-1-enyl)-3,8-dioxatricyclo[5.1.0.0(2,4)]octan-5-one 5371272 CC(=O)/C=C\C12C(C(=O)C3C(C1(O2)C)O3)(C)C CC(=O)/C=C\C12C(C(=O)C3C(C1(O2)C)O3)(C)C 0 TCMID_I_41028 itcm_i_28515 28516 portulol 5371330 CC1CC2(CC(=CCCC2C1(CC/C(=C/CO)/CO)CO)C)CO CC1CC2(CC(=CCCC2C1(CC/C(=C/CO)/CO)CO)C)CO 0 TCMID_I_17726 itcm_i_28516 28517 4-styrylpyridazine 5371671 C1=CC=C(C=C1)/C=C/C2=CN=NC=C2 C1=CC=C(C=C1)/C=C/C2=CN=NC=C2 2 TCMID_I_30181 itcm_i_28517 28518 3,2',4'- trihydroxy- 4- methoxychalcone 5372365 COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O 2 TCMID_I_41029 itcm_i_28518 28519 psiloticacid 5372825 C1=CC(=CC=C1/C=C/C=C\C(=O)O)O C1=CC(=CC=C1/C=C/C=C\C(=O)O)O 1 TCMID_I_18070 itcm_i_28519 28520 d-Germacrene 5373727 C/C/1=C/CCC(=C)/C=C\C(CC1)C(C)C C/C/1=C/CCC(=C)/C=C\C(CC1)C(C)C 0 TCMID_I_36387 itcm_i_28520 28521 β-carboline-1-propionicacid 5375436 C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O 3 TCMID_I_3159 | TCMID_I_30735 itcm_i_28521 28522 α-amyrin cinmate 5376214 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C)C2C1C)C)C CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C)C2C1C)C)C 1 TCMID_I_1114 itcm_i_28522 28523 2,4-Diphenyl-4-methyl-2-pentene 5376315 C/C(=C/C(C)(C)C1=CC=CC=C1)/C2=CC=CC=C2 C/C(=C/C(C)(C)C1=CC=CC=C1)/C2=CC=CC=C2 2 TCMID_I_41030 itcm_i_28523 28524 1-hydroxy-10-methylacridone 5376484 CN1C2=C(C(=CC=C2)O)C(=O)C3=CC=CC=C31 CN1C2=C(C(=CC=C2)O)C(=O)C3=CC=CC=C31 3 TCMID_I_10464 itcm_i_28524 28525 anticancer flavonoid pmv70p691-94 5376891 C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O 3 TCMID_I_1419 itcm_i_28525 28526 2′,4′-dihydroxychalcone 5376979 C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O 2 TCMID_I_41031 MOL013314 itcm_i_28526 28527 20(S)-hydroxy-25-melhoxydainmar-23-en-3-one 5377530 C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-] C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-] 2 TCMID_I_34518 itcm_i_28527 28528 4,4′-dimethoxychalcone 5377817 COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC 2 TCMID_I_41032 itcm_i_28528 28529 1,6-dihydroxy-3-methoxy-8-methylxanthone 5377910 CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)O CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)O 3 TCMID_I_5991 itcm_i_28529 28530 6-methoxykaempferol 5377945 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O 3 TCMID_I_13973 itcm_i_28530 28531 anticancer flavonoid pmv70p691-103 5378234 COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O 3 TCMID_I_1407 itcm_i_28531 28532 isogancaonin c 5378945 C/C(=C\CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)/CO C/C(=C\CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)/CO 3 TCMID_I_11431 itcm_i_28532 28533 bhubaneswin 5379164 COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O 4 TCMID_I_2342 itcm_i_28533 28534 5,7,3′,4′-Tetrahydroxy-6,5′-dimethoxyflavone 5379286 COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 TCMID_I_41033 itcm_i_28534 28535 norstictic acid 5379540 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O 2 TCMID_I_33296 itcm_i_28535 28536 hormothamnione 5379651 CC1=C(OC2=C(C(=C(C(=C2C1=O)O)OC)OC)OC)/C=C/C3=CC(=CC(=C3)O)O CC1=C(OC2=C(C(=C(C(=C2C1=O)O)OC)OC)OC)/C=C/C3=CC(=CC(=C3)O)O 3 TCMID_I_29152 itcm_i_28536 28537 warangalone 5379679 CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C 3 TCMID_I_22621 itcm_i_28537 28538 Senecionine N- oxide 5380876 C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C 0 TCMID_I_33297 itcm_i_28538 28539 1-methoxymethyl-β-carboline 5382686 COCC1=NC=CC2=C1NC3=CC=CC=C23 COCC1=NC=CC2=C1NC3=CC=CC=C23 3 TCMID_I_14000 itcm_i_28539 28540 scoparine 5383409 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O 3 SMIT02052 TCMID_I_24222 itcm_i_28540 28541 5-chloro-1,6-dihydroxy-3-methoxy-8-methyl-xanthone 5384285 CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)Cl)O 3 TCMID_I_3549 itcm_i_28541 28542 7,4'-dimethoxy-5-hydroxyisoflavone 5386259 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC 3 TCMID_I_6242 itcm_i_28542 28543 5,7,4'-trihydroxy-3,8,3'-trimethoxyflavone 5386961 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC)O 3 TCMID_I_21841 itcm_i_28543 28544 10,18-diacetoxy-8-hydroxy-2,6-dolabelladiene 5387256 CC\1C/C=C/C(CC(C2C(CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)(C)O CC\1C/C=C/C(CC(C2C(CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)(C)O 0 TCMID_I_5302 itcm_i_28544 28545 8,10,18-trihydroxy-2,6-dolabelladiene 5387259 CC\1C/C=C/[C@@](CC(C2C(CC[C@@]2(/C=C1)C)C(C)(C)O)O)(C)O CC\1C/C=C/[C@@](CC(C2C(CC[C@@]2(/C=C1)C)C(C)(C)O)O)(C)O 0 TCMID_I_21708 itcm_i_28545 28546 rciPrimine 5387508 C1OC2=C(O1)C(=C3C(=C2)C4=C(C(=CC=C4)O)NC3=O)O C1OC2=C(O1)C(=C3C(=C2)C4=C(C(=CC=C4)O)NC3=O)O 3 TCMID_I_33299 | TCMID_I_39668 itcm_i_28546 28547 4, 7-dimethoxy-5-methylcoumarin 5393158 CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)OC)OC CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)OC)OC 3 TCMID_I_42830 itcm_i_28547 28548 6,7,8-trimethoxy-2h-1-benzopyran-2-one 5412904 CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC CC1=CC2=CC(=C(C(=C2C(=O)O1)O)OC)OC 2 TCMID_I_21877 itcm_i_28548 28549 scirpusin b 5458999 C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O 4 TCMID_I_19517 itcm_i_28549 28550 iridoid glucoside 5459045 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@@H]([C@@H]2CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@@H]([C@@H]2CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O 1 TCMID_I_25056 itcm_i_28550 28551 tertin 5459184 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O 3 TCMID_I_20962 itcm_i_28551 28552 SPr5 5459191 CCC(=O)O[C@H]1[C@H](C[C@]2(C1C(C34COC([C@@H]3C5C(C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C)C)OC(=O)C)OC(=O)C)C CCC(=O)O[C@H]1[C@H](C[C@]2(C1C(C34COC([C@@H]3C5C(C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_36560 itcm_i_28552 28553 betuletol 5459196 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O 3 TCMID_I_2330 itcm_i_28553 28554 adenostemmmoside g 5459199 C[C@]1(CCCC2([C@@H]1CCC34[C@H]2C5CC(C3)C([C@H]4O)(O5)CO)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O C[C@]1(CCCC2([C@@H]1CCC34[C@H]2C5CC(C3)C([C@H]4O)(O5)CO)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O 0 TCMID_I_23671 | TCMID_I_23672 itcm_i_28554 28555 Apigenin-7-O-D-neohesperidoside 5459217 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 TCMID_I_33303 itcm_i_28555 28556 22,23-dihydrocucurbitacin E-2-O-D-glucoside 5459275 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O 0 TCMID_I_41589 itcm_i_28556 28557 beryllium 5460467 [Be] [Be] 0 TCMID_I_33305 itcm_i_28557 28558 β-obscurine 5460546 C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C 1 TCMID_I_15881 | TCMID_I_31734 itcm_i_28558 28559 Octacosate 5461029 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 TCMID_I_37325 itcm_i_28559 28560 silicon 5461123 [Si] [Si] 0 TCMID_I_23471 itcm_i_28560 28561 (2r)-sodium 3-phenyllactate 5461132 C1=CC=C(C=C1)C[C@H](C(=O)[O-])O C1=CC=C(C=C1)C[C@H](C(=O)[O-])O 1 TCMID_I_20018 itcm_i_28561 28562 D-cymarose 5461156 C[C@H]([C@H]([C@H](CC=O)OC)O)O C[C@H]([C@H]([C@H](CC=O)OC)O)O 0 TCMID_I_33309 itcm_i_28562 28563 plaunol d 5462427 C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O 1 TCMID_I_17537 itcm_i_28563 28564 gelsemicine 5462428 CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC 1 TCMID_I_8255 itcm_i_28564 28565 amurine 5462433 CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC 1 TCMID_I_1097 itcm_i_28565 28566 microhelenin a 5462436 C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2 0 TCMID_I_14827 itcm_i_28566 28567 neopine 5462437 CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O 1 SMIT16834 TCMID_I_15440 itcm_i_28567 28568 annofoline 5462440 C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1=O)O C[C@@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4C1=O)O 0 TCMID_I_1300 itcm_i_28568 28569 lycofawcine 5462444 C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4OC(=O)C)O C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@]3([C@@H]([C@@H]1O)C[C@H]4OC(=O)C)O 0 TCMID_I_13185 itcm_i_28569 28570 α-obscurine 5462446 C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C 0 TCMID_I_15880 | TCMID_I_31733 itcm_i_28570 28571 (2E,4E)-3,7-Dimethyl-2,4-octadiene 5463316 C/C=C(\C)/C=C/CC(C)C C/C=C(\C)/C=C/CC(C)C 0 TCMID_I_41034 itcm_i_28571 28572 (E)-9-Octadecenoic acid propyl ester 5463340 CCCCCCCC/C=C/CCCCCCCC(=O)OCCC CCCCCCCC/C=C/CCCCCCCC(=O)OCCC 0 TCMID_I_37965 itcm_i_28572 28573 γ-mangostin 5464078 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C 3 TCMID_I_13487 itcm_i_28573 28574 melisemine 5464379 CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C 1 TCMID_I_13678 itcm_i_28574 28575 velutin 5464381 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O 3 TCMID_I_29262 itcm_i_28575 28576 morelloflavone 5464454 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O 5 TCMID_I_14961 itcm_i_28576 28577 caledonixanthone e 5464634 CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C 3 TCMID_I_2962 itcm_i_28577 28578 6-deoxyisojacareubin 5464641 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C 3 TCMID_I_5181 itcm_i_28578 28579 1,7-dihydroxy-4-methoxyxanthone 5465785 COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=CC(=C3)O COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=CC(=C3)O 3 TCMID_I_6011 itcm_i_28579 28580 morusin- 4- glucoside 5467252 CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)C CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)C 3 TCMID_I_38371 itcm_i_28580 28581 mulberrofuran d 5467256 CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C 3 TCMID_I_15034 itcm_i_28581 28582 4'-chloroaurone 5467625 C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC=C(C=C3)Cl)/O2 C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC=C(C=C3)Cl)/O2 2 TCMID_I_3542 itcm_i_28582 28583 5-hydroxy-3,7,4'-trimethoxyflavone 5468749 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC 3 TCMID_I_10790 | TCMID_I_29556 itcm_i_28583 28584 philonotisflavone 5469098 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 6 TCMID_I_17133 itcm_i_28584 28585 paraliane 12 5469444 C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@]3(C[C@@H]4[C@H]([C@@]3([C@H]([C@]2([C@@H]1OC(=O)C)O)OC(=O)C)C)CC(C4=O)(C)C)COC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5 C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@]3(C[C@@H]4[C@H]([C@@]3([C@H]([C@]2([C@@H]1OC(=O)C)O)OC(=O)C)C)CC(C4=O)(C)C)COC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5 1 TCMID_I_16640 | TCMID_I_21010 itcm_i_28585 28586 bazzanin q 5470645 C1CC2=C(C(=C(C=C2C3=CC(=C(/C=C\C4=CC(=C(C(=C4)Cl)O)C5=C(C(=CC1=C5)Cl)O)C(=C3O)Cl)Cl)Cl)O)Cl C1CC2=C(C(=C(C=C2C3=CC(=C(/C=C\C4=CC(=C(C(=C4)Cl)O)C5=C(C(=CC1=C5)Cl)O)C(=C3O)Cl)Cl)Cl)O)Cl 4 TCMID_I_2185 itcm_i_28586 28587 orylifolin 5470819 CC(C)(C=C)/C=C/C1=CC=C(C=C1)O CC(C)(C=C)/C=C/C1=CC=C(C=C1)O 1 TCMID_I_37916 itcm_i_28587 28588 [z,z]9,12-octadecadienoic,acid,,methyl,ester 5471014 CCCCC/C=C\C=C\CCCCCCCCC(=O)OC CCCCC/C=C\C=C\CCCCCCCCC(=O)OC 0 TCMID_I_29146 | TCMID_I_29532 | TCMID_I_36442 | TCMID_I_41294 | TCMID_I_42867 MOL004457 itcm_i_28588 28589 gnetin 5471110 COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)OCO3 COC1=CC=C(C=C1)/C=C/C2=CC3=C(C=C2)OCO3 2 TCMID_I_8877 itcm_i_28589 28590 achilleol a 5471312 CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)/C)/C)C 0 TCMID_I_536 itcm_i_28590 28591 lupeol cinmate 5471662 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C 1 TCMID_I_13094 itcm_i_28591 28592 dorsmanin a 5472480 CC1(CCC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C CC1(CCC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C 2 TCMID_I_6560 itcm_i_28592 28593 dorsmanin c 5472481 CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)/C)C CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)/C)C 3 TCMID_I_6562 itcm_i_28593 28594 paepalantine 5472703 CC1=CC2=C(C(=C3C(=CC(=CC3=C2OC)OC)O)O)C(=O)O1 CC1=CC2=C(C(=C3C(=CC(=CC3=C2OC)OC)O)O)C(=O)O1 3 TCMID_I_16524 itcm_i_28594 28595 3-(4-hydroxybenzylidene)-5,7-dihydroxy-6-methoxychroman-4-one 5472706 COC1=C(C2=C(C=C1O)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O COC1=C(C2=C(C=C1O)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O 2 TCMID_I_9842 itcm_i_28595 28596 Trans-3,5-dihydroxy-5-methoxy-stilbene 5473050 COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O 2 TCMID_I_42790 itcm_i_28596 28597 Tung oil acid 5476723 CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C1C(C(C(C=C1)CCCC)C(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C/C2C(C(C(C=C2)CCCC)C(=O)O)C(=O)O CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C1C(C(C(C=C1)CCCC)C(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C/C2C(C(C(C=C2)CCCC)C(=O)O)C(=O)O 0 TCMID_I_39082 itcm_i_28597 28598 solanesol 5477212 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C 0 TCMID_I_33315 itcm_i_28598 28599 Hydroxydavanon 5477854 CC(C1CCC(O1)(C)C=C)C(=O)/C=C/C(C)(C)O CC(C1CCC(O1)(C)C=C)C(=O)/C=C/C(C)(C)O 0 TCMID_I_33316 itcm_i_28599 28600 anwuweizic acid 5478015 CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C 0 TCMID_I_33317 itcm_i_28600 28601 5-(1-ethoxy-ethyl)-2-hydroxy-7-methoxy-1,8-dimethyl-9,10-dihydrophenthrene 5478944 CCO[C@H](C)C1=CC(=C(C2=C1C3=C(CC2)C(=C(C=C3)O)C)C)OC CCO[C@H](C)C1=CC(=C(C2=C1C3=C(CC2)C(=C(C=C3)O)C)C)OC 2 TCMID_I_7402 itcm_i_28601 28602 goniolactone b 5478949 C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=CC=C5)O)O C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=CC=C5)O)O 3 TCMID_I_8939 itcm_i_28602 28603 (s)-4-(4-hydroxyphenyl)-2-butanol 2-o-[6-o-(3,5-dimethoxy-4-o-α-l-rhamnopyranosyl-galloyl)-β-d-glucopyranoside] 5478971 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H](C)CCC4=CC=C(C=C4)O)O)O)O)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H](C)CCC4=CC=C(C=C4)O)O)O)O)OC)O)O)O 2 TCMID_I_10610 itcm_i_28603 28604 15,16-epoxy-12-oxo-8(17),13(16),14-ent-labdatrien-20,19-olide 5478978 C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=O)C4=COC=C4)C(=O)OC2 C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=O)C4=COC=C4)C(=O)OC2 1 TCMID_I_7182 | TCMID_I_7183 itcm_i_28604 28605 complatine 5479007 C[C@H]1C[C@@H]2C[C@@H]([C@H]3CCCN4[C@@]3(C1)[C@@H]2CCC4)O C[C@H]1C[C@@H]2C[C@@H]([C@H]3CCCN4[C@@]3(C1)[C@@H]2CCC4)O 0 TCMID_I_3948 itcm_i_28605 28606 4-hydroxy-2-isopropenyl-5-methylene-hexan-1-ol 5479111 CC(=C)[C@H](C[C@H](C(=C)C)O)CO CC(=C)[C@H](C[C@H](C(=C)C)O)CO 0 TCMID_I_10260 itcm_i_28606 28607 6,6,8,9-tetramethyltricyclo[3.3.3.0]undec-7-en-2-ol 5479114 C[C@@H]1CC[C@]23[C@]1([C@@H](CC2)O)C(=CC3(C)C)C C[C@@H]1CC[C@]23[C@]1([C@@H](CC2)O)C(=CC3(C)C)C 0 TCMID_I_21188 itcm_i_28607 28608 7,8-seco-holostylone a 5479115 C[C@@H]([C@H](C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2C=O)OC)O)C(=O)C C[C@@H]([C@H](C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2C=O)OC)O)C(=O)C 2 TCMID_I_19600 itcm_i_28608 28609 atalaphyllidine 5479542 CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C CC1(C=CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O)C 3 TCMID_I_1958 itcm_i_28609 28610 1,5-dihydroxyxanthone 5480299 C1=CC2=C(C(=C1)O)OC3=CC=CC(=C3C2=O)O C1=CC2=C(C(=C1)O)OC3=CC=CC(=C3C2=O)O 3 TCMID_I_6180 itcm_i_28610 28611 1,3,5-trihydroxy-2-methoxyxanthone 5480342 COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O 3 TCMID_I_21774 itcm_i_28611 28612 isoquercetrin 482-35-9 5480505 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC4[C@H]([C@H]([C@@H](C(O4)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC4[C@H]([C@H]([C@@H](C(O4)O)O)O)O)O)O 3 SMIT00250 TCMID_I_25015 itcm_i_28612 28613 5,7-dihydroxy-2-propylchromone 5480902 CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O 2 TCMID_I_26736 itcm_i_28613 28614 phycoerythrin 5480977 CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)CC)C CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5)CCC(=O)O)C)C)CC)C 3 TCMID_I_37351 itcm_i_28614 28615 quercetin-3-beta-d-xylopyranoside 5481217 C1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_31888 itcm_i_28615 28616 piscisoflavone b 5481231 CC1(C=CC2=C(C(=CC(=C2O1)OC)C3=COC4=C(C3=O)C=CC(=C4)O)O)C CC1(C=CC2=C(C(=CC(=C2O1)OC)C3=COC4=C(C3=O)C=CC(=C4)O)O)C 3 TCMID_I_17468 itcm_i_28616 28617 flavone glycoside 5481244 CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O)O 3 TCMID_I_23883 itcm_i_28617 28618 buchaxanthone 5481840 COC1=C(C=CC2=C1OC3=CC=CC(=C3C2=O)O)O COC1=C(C=CC2=C1OC3=CC=CC(=C3C2=O)O)O 3 TCMID_I_2694 itcm_i_28618 28619 Kaempferol-3-o-α-L- arabinoside 5481882 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_35545 | TCMID_I_35664 itcm_i_28619 28620 topazolin 5481965 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)C 3 TCMID_I_21435 itcm_i_28620 28621 broussoflavonol c 5481967 CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C 3 TCMID_I_2633 itcm_i_28621 28622 eudraflavone,b,hydroperoxide 5481972 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)OO)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)OO)O)C 3 TCMID_I_27846 itcm_i_28622 28623 neocyclomorusin 5481973 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C 3 TCMID_I_30411 itcm_i_28623 28624 20(S)--protopanoxadiol 5481990 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6 4 TCMID_I_42798 itcm_i_28624 28625 2′-o-methylabronisoflavone 5482494 CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=CC=C3OC)O CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=CC=C3OC)O 3 TCMID_I_14102 itcm_i_28625 28626 isoobtusitin 5482812 CC(=CCOC1=C(C(=C2C=CC(=O)OC2=C1)O)OC)C CC(=CCOC1=C(C(=C2C=CC(=O)OC2=C1)O)OC)C 2 TCMID_I_11566 itcm_i_28626 28627 sequoiaflavone 5484010 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O 6 TCMID_I_19741 itcm_i_28627 28628 nepetalicacid 5486616 C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O 0 TCMID_I_15478 | TCMID_I_25415 itcm_i_28628 28629 benzoyl heteratisine 5487064 CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C 1 TCMID_I_24392 itcm_i_28629 28630 camellianin b 5487342 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O 3 TCMID_I_3038 itcm_i_28630 28631 camellianin a 5487343 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O 3 TCMID_I_3035 itcm_i_28631 28632 ellagicacid-4-o-β-d-xylopyranoside 5487461 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O 4 TCMID_I_6757 itcm_i_28632 28633 5-methoxy-7-hydroxycoumarin 5487854 COC1=CC(=CC2=C1C=CC(=O)O2)O COC1=CC(=CC2=C1C=CC(=O)O2)O 2 TCMID_I_39208 itcm_i_28633 28634 atalafoline 5487955 CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O 3 TCMID_I_1953 itcm_i_28634 28635 urolithin a 5488186 C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O 3 TCMID_I_27193 itcm_i_28635 28636 celereoside 5488592 CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_3376 itcm_i_28636 28637 avelumin i 5488659 C1=CC(=O)C=CC1=C/C=C\2/NC3=C(C=C(C=C3)O)C(=O)O2 C1=CC(=O)C=CC1=C/C=C\2/NC3=C(C=C(C=C3)O)C(=O)O2 1 TCMID_I_2033 itcm_i_28637 28638 rheediachromenoxanthone 5488729 CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC=CC(=C4C3=O)O)C CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC=CC(=C4C3=O)O)C 3 TCMID_I_18739 itcm_i_28638 28639 amurinine 5488784 CN1CC[C@]23C[C@H](C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC CN1CC[C@]23C[C@H](C(=O)C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)OC 1 TCMID_I_1098 itcm_i_28639 28640 bryophyllin a 5488801 C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O 1 TCMID_I_2689 itcm_i_28640 28641 vitexin- 4- rhamnoside 5488886 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 3 TCMID_I_38516 itcm_i_28641 28642 n-methylhuperzine b 5489404 CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C 1 TCMID_I_14485 itcm_i_28642 28643 protocetraricacid 5489486 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O 2 TCMID_I_17956 itcm_i_28643 28644 alpinumisoflavone 5490139 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C 3 TCMID_I_993 itcm_i_28644 28645 1,7-dihydroxy-3,4-dimethoxyxanthone 5490798 COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O)OC COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O)OC 3 TCMID_I_5844 itcm_i_28645 28646 ophiocordin 5490846 C1C=CNC[C@@H]([C@H]1C2(CC(=O)/C(=C(/C3=C(C=CC=C3O)C(=O)O)\O)/C(=C2)O)C(=O)O)NC(=O)C4=CC=C(C=C4)O C1C=CNC[C@@H]([C@H]1C2(CC(=O)/C(=C(/C3=C(C=CC=C3O)C(=O)O)\O)/C(=C2)O)C(=O)O)NC(=O)C4=CC=C(C=C4)O 2 TCMID_I_16120 itcm_i_28646 28647 laccaicacid b 5491366 C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O 3 TCMID_I_12420 itcm_i_28647 28648 (+)-flavintine 5491380 CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)O)OC)OC CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)O)OC)OC 1 TCMID_I_7814 | TCMID_I_37366 itcm_i_28648 28649 5,3',5'-trihydroxy-3,7,4'-trimethoxyflavone 5491412 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)OC)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)OC)O)O 3 TCMID_I_41043 itcm_i_28649 28650 laccaicacid a 5491415 CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O 3 TCMID_I_12419 itcm_i_28650 28651 4',7-dimethylamentoflavone 5491518 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 6 TCMID_I_6313 itcm_i_28651 28652 phellophyll a 5491524 CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H](C(=C(N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)OC5=O)CCC(=O)OC)C)C)C=C)C CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H](C(=C(N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)OC5=O)CCC(=O)OC)C)C)C=C)C 2 TCMID_I_17062 itcm_i_28652 28653 irilin b 5491551 COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=CC=C3O)O COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=CC=C3O)O 3 TCMID_I_11153 itcm_i_28653 28654 nirphyllin 5491556 COC[C@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC COC[C@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC 2 TCMID_I_15614 itcm_i_28654 28655 isorhamnetin-3-o-robinobioside 5491808 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 TCMID_I_11665 itcm_i_28655 28656 4-o-β-d-glucopyranosyl methyl gallate 5491813 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O 4 TCMID_I_8681 itcm_i_28656 28657 hyperin-2''-o-gallate 5491814 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O 4 TCMID_I_10887 itcm_i_28657 28658 3,4′-O-dimethylellagic acid 5491816 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O 4 TCMID_I_41045 itcm_i_28658 28659 limocitrin-beta-d-glucoside 5492077 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O 3 SMIT19307 TCMID_I_31442 itcm_i_28659 28660 complatuside a 5492406 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_27468 | TCMID_I_3949 itcm_i_28660 28661 baohuoside vii 5492427 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_2143 itcm_i_28661 28662 asarumin a 5492454 C[C@@H]([C@@](C(C)C)(C(=O)OC)O)OC(=O)C1=CC=CC=C1 C[C@@H]([C@@](C(C)C)(C(=O)OC)O)OC(=O)C1=CC=CC=C1 1 TCMID_I_1836 itcm_i_28662 28663 delphinidin-3-neohesperidoside 5493095 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O 3 TCMID_I_5028 itcm_i_28663 28664 1,6-dihydroxyxanthone 5493674 C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3)O)O 3 TCMID_I_6181 itcm_i_28664 28665 cudraxanthone s 5495918 CC(C)(C=C)C1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)O)O CC(C)(C=C)C1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)O)O 3 TCMID_I_4346 itcm_i_28665 28666 toxyloxanthone c 5495919 CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C 3 TCMID_I_21472 itcm_i_28666 28667 1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthone 5495920 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C 3 TCMID_I_21781 itcm_i_28667 28668 β-mangostin 5495925 CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C 3 TCMID_I_13486 itcm_i_28668 28669 garcinone d 5495926 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C 3 TCMID_I_8220 | TCMID_I_31057 MOL005466 itcm_i_28669 28670 mangostenol 5495927 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C 3 TCMID_I_13480 itcm_i_28670 28671 garcinone b 5495928 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C 3 TCMID_I_8218 MOL005465 itcm_i_28671 28672 mangostanin 5495929 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C 3 TCMID_I_13477 itcm_i_28672 28673 (1R, 2R)-5'-hydroxyjasmonic acid 5497122 C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO 0 TCMID_I_42365 itcm_i_28673 28674 resiniferotoxin 5702546 C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C 2 TCMID_I_31904 | TCMID_I_18624 itcm_i_28674 28675 cinmyl benzoate 5705112 C1=CC=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2 2 SMIT01337 TCMID_I_3727 itcm_i_28675 28676 swertiadecoraxanthone 5706196 COC1=C2C(=C(C=C1)O)C(=O)C3=CC(=C(C(=C3O2)OC)OC)OC COC1=C2C(=C(C=C1)O)C(=O)C3=CC(=C(C(=C3O2)OC)OC)OC 3 TCMID_I_20488 itcm_i_28676 28677 Bonnione A 5716903 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C 2 TCMID_I_35728 itcm_i_28677 28678 5-hydroxy-7,2',3',4',5 ',6'-hexamethoxyflavone 5742691 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=C(C(=C(C(=C3OC)OC)OC)OC)OC)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=C(C(=C(C(=C3OC)OC)OC)OC)OC)O 3 TCMID_I_10162 itcm_i_28678 28679 5,7-dihydroxy-2',3',4',5 ',6'-pentamethoxyflavone 5742692 COC1=C(C(=C(C(=C1OC)OC)OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=C(C(=C(C(=C1OC)OC)OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 TCMID_I_6071 itcm_i_28679 28680 (?)-methyl kaur-16-en-19-oate 5742847 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)OC C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)OC 0 TCMID_I_14535 itcm_i_28680 28681 3-hydroxypuerarin 5748205 C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 TCMID_I_28124 itcm_i_28681 28682 shiraiachrome a 5748215 CC(=O)C1C2=C(C(=O)C(=C3C=C(C4=C(C=C(C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C56)OC)O)OC)OC)O)OC CC(=O)C1C2=C(C(=O)C(=C3C=C(C4=C(C=C(C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C56)OC)O)OC)OC)O)OC 3 TCMID_I_19819 itcm_i_28682 28683 quercetin,3-o-rhamnopyranosyl(1-6)galactopyranoside 5748416 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 TCMID_I_29625 | TCMID_I_36413 | TCMID_I_18363 itcm_i_28683 28684 5-O-Methylgenistein 5748551 COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O 3 TCMID_I_36229 itcm_i_28684 28685 mammea a/ba 5748555 CC(C)CC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O CC(C)CC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O 3 TCMID_I_13461 itcm_i_28685 28686 herbacin 5748571 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O 3 SMIT15733 TCMID_I_9423 itcm_i_28686 28687 lucernol 5748586 C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=C(C=C43)O)O C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=C(C=C43)O)O 4 TCMID_I_13012 itcm_i_28687 28688 7-methoxykaempferol 3-o-α-l-rhamnopyra-noside 5748662 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_13976 itcm_i_28688 28689 furanogermacra-1e,10(15)-dien-6-one 5750526 C1CCC2=C(C1)C3=C(N=CN=C3S2)NNC=C4C=CC(=O)C=C4 C1CCC2=C(C1)C3=C(N=CN=C3S2)NNC=C4C=CC(=O)C=C4 2 TCMID_I_30141 itcm_i_28689 28690 3-geranyloxy-6-methyl-1,8-dihydroxyanthra-quinone 5785070 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CCC=C(C)C CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CCC=C(C)C 2 TCMID_I_8324 itcm_i_28690 28691 oil 5809936 CC1=CC(=C(C=C1)N/N=C/2\C(=O)C=CC3=CC=CC=C32)C CC1=CC(=C(C=C1)N/N=C/2\C(=O)C=CC3=CC=CC=C32)C 2 TCMID_I_33335 itcm_i_28691 28692 glabratolide 5819584 C/C/1=C\C2C(C(C/C(=C\CC1)/C=O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\C2C(C(C/C(=C\CC1)/C=O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_8488 itcm_i_28692 28693 geranylcinmate 5862476 CC(=CCC/C(=C/COC(=O)/C=C/C1=CC=CC=C1)/C)C CC(=CCC/C(=C/COC(=O)/C=C/C1=CC=CC=C1)/C)C 1 TCMID_I_26894 itcm_i_28693 28694 sesquiterpene lactone 5862624 C/C=C(\C)/C(=O)OC1CC(C2CC=C(C2C3C1C(C(=O)O3)C)C)(C)O C/C=C(\C)/C(=O)OC1CC(C2CC=C(C2C3C1C(C(=O)O3)C)C)(C)O 0 TCMID_I_33339 itcm_i_28694 28695 1-monolinolenin 5872092 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)O CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)O 0 TCMID_I_37276 itcm_i_28695 28696 pedicellin 5925916 COC1=C(C(=C(C(=C1OC)OC)OC)OC)C(=O)/C=C/C2=CC=CC=C2 COC1=C(C(=C(C(=C1OC)OC)OC)OC)C(=O)/C=C/C2=CC=CC=C2 2 TCMID_I_16750 itcm_i_28696 28697 mollisorin b 5953497 CC1C(O1)(C)C(=O)OC2C/C(=C\C(C/C(=C/C3C2C(=C)C(=O)O3)/C)O)/C CC1C(O1)(C)C(=O)OC2C/C(=C\C(C/C(=C/C3C2C(=C)C(=O)O3)/C)O)/C 0 TCMID_I_14892 itcm_i_28697 28698 derricidin 5961410 CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)O)C CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)O)C 2 TCMID_I_5220 itcm_i_28698 28699 trans-moschamine 5969616 COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O 3 TCMID_I_14991 itcm_i_28699 28700 9-hydroxyglabratolide 5991494 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 SMIT01187 TCMID_I_10147 itcm_i_28700 28701 5,6,7-trihy-droxyflavone 6076139 CCCN1C2=C(N=C1N/N=C\C=C\C3=CC=CC=C3)N(C(=O)NC2=O)C CCCN1C2=C(N=C1N/N=C\C=C\C3=CC=CC=C3)N(C(=O)NC2=O)C 3 TCMID_I_41305 itcm_i_28701 28702 10- heneicosene 6115850 CCCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCC/C=C/CCCCCCCC 0 TCMID_I_33903 itcm_i_28702 28703 1-caffeoylglucose 6124135 C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O 1 TCMID_I_2906 itcm_i_28703 28704 catteic acid 6124136 C1C(C(C(C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O C1C(C(C(C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O 1 TCMID_I_39388 itcm_i_28704 28705 caffeoyl malicacid 6124299 C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O 1 TCMID_I_2912 itcm_i_28705 28706 salvianolicacid a 6124301 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O 3 SMIT17547 TCMID_I_19186 itcm_i_28706 28707 13-octadecenoic,acid 6161490 CCCC/C=C/CCCCCCCCCCCC(=O)O CCCC/C=C/CCCCCCCCCCCC(=O)O 0 TCMID_I_28738 | TCMID_I_39224 itcm_i_28707 28708 α-humulen 6187145 C/C/1=C/CC(/C=C/C/C(=C/CC1)/C)(C)C C/C/1=C/CC(/C=C/C/C(=C/CC1)/C)(C)C 0 TCMID_I_35309 itcm_i_28708 28709 cororic acid 6246154 CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O 0 TCMID_I_30810 itcm_i_28709 28710 odoratin iii* 6253276 COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)OC)OC COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)OC)OC 2 TCMID_I_15983 itcm_i_28710 28711 helichrysetin 6253344 COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O)O COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_9299 itcm_i_28711 28712 pashanone 6254251 COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)OC COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)OC 2 TCMID_I_16685 itcm_i_28712 28713 beta-monoolein 6259704 CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO 0 TCMID_I_31703 itcm_i_28713 28714 o-coumaricacid-β-d-glucoside 6275271 C1=CC=C(C(=C1)/C=C/C(=O)O)OC2C(C(C(C(O2)CO)O)O)O C1=CC=C(C(=C1)/C=C/C(=O)O)OC2C(C(C(C(O2)CO)O)O)O 1 TCMID_I_4139 itcm_i_28714 28715 1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-phenyl)-1,4-pentadiene-3-one 6312255 COC1=C(C=CC(=C1)/C=C/C(=O)/C=C(/C2=CC=CC=C2)\O)O COC1=C(C=CC(=C1)/C=C/C(=O)/C=C(/C2=CC=CC=C2)\O)O 2 TCMID_I_29882 itcm_i_28715 28716 βetanidin 6324770 C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O 1 TCMID_I_2320 itcm_i_28716 28717 virgaureasaponin 6324777 C[C@@H]1CC[C@]2([C@@H](C1)C3=CC[C@H]4[C@]([C@@]3(C[C@H]2O)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O C[C@@H]1CC[C@]2([C@@H](C1)C3=CC[C@H]4[C@]([C@@]3(C[C@H]2O)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O 0 TCMID_I_32209 itcm_i_28717 28718 yopaaoside c 6324826 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]([C@@H]([C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]([C@@H]([C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_22912 itcm_i_28718 28719 ziyu glycoside i 6324831 CC1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT18283 TCMID_I_22992 itcm_i_28719 28720 ziyu glycoside ii 6324832 CC1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O CC1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 SMIT18284 TCMID_I_22993 itcm_i_28720 28721 brachystamide d 6324843 CC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/C=CCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 1 TCMID_I_2576 itcm_i_28721 28722 bruceine f 6324852 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)C)O)O 0 SMIT01309 TCMID_I_2670 itcm_i_28722 28723 bupleuroside vi 6324860 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_2754 itcm_i_28723 28724 bupleuroside xiii 6324861 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](CC5C4C[C@@H]([C@@]6(C5=CC(CC6)(C)C)CO)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](CC5C4C[C@@H]([C@@]6(C5=CC(CC6)(C)C)CO)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_2755 itcm_i_28724 28725 acetylcatalpol 6324866 CC(=O)OC[C@]12CC1[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(=O)OC[C@]12CC1[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 TCMID_I_347 itcm_i_28725 28726 acetylcimifugoside 6324872 CC(=O)OC(C)(C)[C@@H]1C2CCC3[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CC=C6C4(C(C3(O1)O2)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C CC(=O)OC(C)(C)[C@@H]1C2CCC3[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CC=C6C4(C(C3(O1)O2)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C 0 TCMID_I_352 itcm_i_28726 28727 campesteryl-d-glucoside-6'-palmitate 6324874 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C)C)O)O)O CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C)C)O)O)O 0 TCMID_I_3043 itcm_i_28727 28728 candidoside a 6324877 C[C@@]12C[C@H](C3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO[C@@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(C)C)C=O)O C[C@@]12C[C@H](C3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO[C@@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(C)C)C=O)O 0 TCMID_I_3073 itcm_i_28728 28729 canthoside d 6324883 COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(CO)O)O)O)O)O COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(CO)O)O)O)O)O 1 TCMID_I_3102 itcm_i_28729 28730 5alpha-acetyl-5alpha-decinmoyltaxagifine 6324895 CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)[C@@]4([C@@](C3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)[C@@]4([C@@](C3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C 0 TCMID_I_26105 itcm_i_28730 28731 chaohuoside a 6324913 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C 3 SMIT14627 TCMID_I_3480 itcm_i_28731 28732 chloromaloside e 6324919 C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC[C@@H](C)OC.CC[C@H](C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC[C@@H](C)OC.CC[C@H](C)OCCCO.CO.COC.COC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O 0 TCMID_I_3563 itcm_i_28732 28733 8-acetyl goniofufurone 6324922 CC(=O)OC([C@H]1[C@H]([C@H]2[C@@H](O1)CC(=O)O2)O)C3=CC=CC=C3 CC(=O)OC([C@H]1[C@H]([C@H]2[C@@H](O1)CC(=O)O2)O)C3=CC=CC=C3 1 TCMID_I_404 itcm_i_28733 28734 cis-cleroda-15,16-dihydroxy-3,13(z)-dien-18-o-[β-d-galactopyranosyl]-peracetylester 6324932 C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_3836 itcm_i_28734 28735 cis-cleroda-3,13(14)-dien-15,16-olide-18-o-[β-d-galactopyranosyl]-peracetylester 6324933 C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_3833 itcm_i_28735 28736 10-o-acetylmonotropein 6324939 CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_470 itcm_i_28736 28737 acetylpectolirin 6324947 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O 3 TCMID_I_480 itcm_i_28737 28738 condurangoglycoside a0 6324950 C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CC[C@]3(C(C2)CC[C@@H]4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CC[C@]3(C(C2)CC[C@@H]4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC 1 TCMID_I_3964 itcm_i_28738 28739 2''-o-acetylquercitrin 6324952 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O 3 TCMID_I_491 itcm_i_28739 28740 convallasaponin a 6324954 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)C)C)OC1 0 SMIT14746 TCMID_I_4008 itcm_i_28740 28741 convallasaponin b 6324955 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)OC1 0 TCMID_I_4009 itcm_i_28741 28742 convallasaponin c 6324956 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4C[C@H]([C@]5(C(C4)CCC6C5CC[C@]7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4C[C@H]([C@]5(C(C4)CCC6C5CC[C@]7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)C)O)O)O)O 0 TCMID_I_4010 itcm_i_28742 28743 cthd0233276-15 6324979 CC1=C(OC2C1[C@]3(CCC4C(C3C2)CC(=O)[C@H]5[C@@]4(CC[C@@H](C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1[C@]3(CCC4C(C3C2)CC(=O)[C@H]5[C@@]4(CC[C@@H](C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_4295 itcm_i_28743 28744 cucurbitacin j 2-o-β-glucopyranoside 6324997 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O 0 TCMID_I_4324 | TCMID_I_4325 itcm_i_28744 28745 cumulene 6324998 CCCC=C=C=C1C=CC(=O)O1 CCCC=C=C=C1C=CC(=O)O1 0 SMIT14819 TCMID_I_4359 itcm_i_28745 28746 curculigosaponin g 6325001 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]45C[C@@]46C(CCC5C3(C)C)C7(C[C@@H](C([C@]7(CC6O)C)C(C)CCC(=O)C(C)C)O)C)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]45C[C@@]46C(CCC5C3(C)C)C7(C[C@@H](C([C@]7(CC6O)C)C(C)CCC(=O)C(C)C)O)C)CO)O)O)O)O)O 0 SMIT14830 TCMID_I_4383 itcm_i_28746 28747 cyclocarioside i 6325004 C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CC3[C@]4(CC[C@@H](C(C4CC[C@]3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)C)O)O)O C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2CC3[C@]4(CC[C@@H](C(C4CC[C@]3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)C)O)O)O 0 TCMID_I_4482 itcm_i_28747 28748 cyuriculoside a 6325012 C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 0 TCMID_I_4551 itcm_i_28748 28749 cyuriculoside b 6325013 C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC 0 TCMID_I_4552 itcm_i_28749 28750 dasycarpamine 6325017 CC(C)/C=C/C1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC CC(C)/C=C/C1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC 2 TCMID_I_4662 | TCMID_I_26046 MOL006235 itcm_i_28750 28751 13-deacetylcadensene 6325024 CC1=C2[C@H](/C(=C(\[C@@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)/CO)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C CC1=C2[C@H](/C(=C(\[C@@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)/CO)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C 0 TCMID_I_4734 itcm_i_28751 28752 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CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O 3 TCMID_I_8586 itcm_i_28777 28778 glucoconvallasaponin a 6325235 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1 0 TCMID_I_8591 itcm_i_28778 28779 1-beta-glucogeniposide 6325240 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CC(=C[C@@H]1C[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)C CC(=C[C@@H]1C[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)C 0 TCMID_I_12211 itcm_i_28809 28810 khekadaengoside i 6325480 CC(=C[C@H]1[C@H]([C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)O)C CC(=C[C@H]1[C@H]([C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)O)C 0 TCMID_I_12212 itcm_i_28810 28811 koelreuteria saponin b 6325487 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5(C([C@@]4(C)C=O)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5(C([C@@]4(C)C=O)CC[C@@]6(C5CC=C7C6(CC[C@@]8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O 0 TCMID_I_31405 itcm_i_28811 28812 licanic acid 6325523 CCCC/C=C/C=C/C=CCCCCC(=O)CCC(=O)O CCCC/C=C/C=C/C=CCCCCC(=O)CCC(=O)O 0 TCMID_I_31428 itcm_i_28812 28813 licoricesaponine a3 6325525 C[C@]12CCC(C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CCC(C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT19298 TCMID_I_31431 itcm_i_28813 28814 licoricesaponine b2 6325526 C[C@]12CC[C@](CC1C3=CCC4[C@](C3(CC2)C)(CCC5[C@@]4(C[C@@H](CC5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)(C)C(=O)O C[C@]12CC[C@](CC1C3=CCC4[C@](C3(CC2)C)(CCC5[C@@]4(C[C@@H](CC5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)(C)C(=O)O 0 TCMID_I_31432 itcm_i_28814 28815 licoricesaponine c2 6325527 C[C@]12CC[C@](CC1=C3C=CC4[C@](C3(CC2)C)(CCC5[C@@]4(C[C@@H](CC5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)(C)C(=O)O C[C@]12CC[C@](CC1=C3C=CC4[C@](C3(CC2)C)(CCC5[C@@]4(C[C@@H](CC5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)(C)C(=O)O 0 SMIT19299 TCMID_I_31433 | TCMID_I_43245 itcm_i_28815 28816 licoricesaponine j2 6325532 C[C@]12CC[C@](CC1C3=CCC4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](CC1C3=CCC4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT19304 TCMID_I_31438 itcm_i_28816 28817 lutein-3-linolete 6325551 CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C 0 TCMID_I_13126 itcm_i_28817 28818 luteoliflavan-(4beta→8)-eriodictyol-5-gluciside 6325552 C1[C@H](C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]1C4=CC(=C(C=C4)O)O)C5=C6C(=C(C=C5O)O)C(=O)C[C@H](O6)C7=CC(=C(C=C7)O)O C1[C@H](C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]1C4=CC(=C(C=C4)O)O)C5=C6C(=C(C=C5O)O)C(=O)C[C@H](O6)C7=CC(=C(C=C7)O)O 4 TCMID_I_25551 | TCMID_I_31463 itcm_i_28818 28819 magnesium lithospermate 6325574 C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)[O-])O)O.[Mg+2] C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)[O-])O)O.[Mg+2] 3 TCMID_I_13362 itcm_i_28819 28820 malkanguniol 6325578 C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)CO)O C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)CO)O 0 TCMID_I_13415 itcm_i_28820 28821 malloprenyl linolete 6325579 CCC=CCC=CCC=CCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CCC=CCC=CCC=CCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 0 TCMID_I_13420 itcm_i_28821 28822 marinobufagin 3-suberoyl-l-glutamine ester 6325591 C[C@]12CCC(C[C@]1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)C(=O)OCCCCCCC(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CCC(C[C@]1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)C(=O)OCCCCCCC(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 1 TCMID_I_13559 itcm_i_28822 28823 (3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-9-o-β-d-glucopyranoside 6325609 C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_13638 itcm_i_28823 28824 β-antiarin 6325617 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O 0 TCMID_I_1377 itcm_i_28824 28825 3-methoxyarctii-4''-o-β-d-xyloside 6325619 COC1=C(C=C(C=C1)C[C@@]2(COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC)OC)OC COC1=C(C=C(C=C1)C[C@@]2(COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC)OC)OC 2 TCMID_I_13834 itcm_i_28825 28826 16-methoxycarbonyl-18,19-dihydroxyufoline 6325620 COC(=O)C1=CNC=C2C1=C(C(=O)C3C4=C(CCN3C2)C5=CC=CC=C5N4)O COC(=O)C1=CNC=C2C1=C(C(=O)C3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 TCMID_I_13867 itcm_i_28826 28827 6-p-methoxycinmoyl catalpol 6325621 COC1=CC=C(C=C1)/C=C/C(=O)O[C@H]2C3C=COC(C3[C@]4(C2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC=C(C=C1)/C=C/C(=O)O[C@H]2C3C=COC(C3[C@]4(C2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 SMIT16488 TCMID_I_13880 itcm_i_28827 28828 6-methoxygeniposidic acid 6325623 COC1C=C(C2C1C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO COC1C=C(C2C1C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO 0 TCMID_I_31543 itcm_i_28828 28829 o-methylaromoline 6325627 CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC 4 TCMID_I_30100 itcm_i_28829 28830 6α-methyl-2,6β-dihydroxymethylbicyclo[3.1.1]-hept-2-ene-2β-o-glucoside 6325648 C[C@]1([C@H]2CC=C([C@@H]1C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C[C@]1([C@H]2CC=C([C@@H]1C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 0 TCMID_I_14304 | TCMID_I_31592 itcm_i_28830 28831 3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside 6325650 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C 4 SMIT19360 TCMID_I_31598 itcm_i_28831 28832 2-[4(3,4-methylenedioxyphenyl)butyl]-4-quinolone 6325654 C1OC2=C(O1)C=C(C=C2)CCCCC3=CC(=O)C4=CC=CC=C4N3 C1OC2=C(O1)C=C(C=C2)CCCCC3=CC(=O)C4=CC=CC=C4N3 3 TCMID_I_14372 itcm_i_28832 28833 2-c-methyl-d-erythritol 1-o-β-d-fructofuranoside 6325656 C[C@](CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)([C@@H](CO)O)O C[C@](CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)([C@@H](CO)O)O 0 TCMID_I_14413 | TCMID_I_14416 itcm_i_28833 28834 2-c-methyl-d-erythritol 3-o-β-d-fructofuranoside 6325657 C[C@](CO)([C@@H](CO)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O C[C@](CO)([C@@H](CO)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O 0 TCMID_I_14414 | TCMID_I_14417 itcm_i_28834 28835 2-c-methyl-d-erythritol 4-o-β-d-fructofuranoside 6325658 C[C@](CO)([C@@H](CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O C[C@](CO)([C@@H](CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O 0 TCMID_I_14415 | TCMID_I_14418 itcm_i_28835 28836 n-methyl huperzine b 6325665 CC1=CC2C3CCCN(C2(C1)C4=C(C3)C=CC(=O)N4)C CC1=CC2C3CCCN(C2(C1)C4=C(C3)C=CC(=O)N4)C 1 TCMID_I_31637 itcm_i_28836 28837 begoniifolide b 6325672 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_2212 | TCMID_I_2213 | TCMID_I_14566 itcm_i_28837 28838 1-methyl-2-[(z)-6-pentadecenyl]-4(1h)-quinolone 6325679 CCCCCCCCC=CCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCC=CCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16691 TCMID_I_14649 itcm_i_28838 28839 1-methyl-2-[(z)-10-pentadecenyl]-4-(1h)-quinolone 6325680 CCCCC=CCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCC=CCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT18876 TCMID_I_25486 itcm_i_28839 28840 mineoside 6325697 COC1=CC(=C(C=C1)/C=C/C(=O)OC2[C@H]3C=COC([C@H]3C4(C2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=CC(=C(C=C1)/C=C/C(=O)OC2[C@H]3C=COC([C@H]3C4(C2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 1 SMIT19385 TCMID_I_31698 itcm_i_28840 28841 mukurozisaponin e1 6325708 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O 0 SMIT16774 TCMID_I_15025 itcm_i_28841 28842 neocycasin d 6325730 C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)[O-] C[N+](=NCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)[O-] 0 TCMID_I_15375 itcm_i_28842 28843 nor-orixine 6325747 CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)NC1=O)OC)O)O CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)NC1=O)OC)O)O 2 TCMID_I_15776 itcm_i_28843 28844 patrinoside c1 6325783 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CCC6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O)O[C@@H]7[C@@H]([C@H]([C@H](O7)C(CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CCC6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O)O[C@@H]7[C@@H]([C@H]([C@H](O7)C(CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 TCMID_I_16710 itcm_i_28844 28845 zhebeininoside 6325787 C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)(C)O C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)(C)O 0 TCMID_I_22978 itcm_i_28845 28846 quercetin-3-o-alpha-l-rhamnopyranoside 6325794 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_31886 itcm_i_28846 28847 (z)-(1s,5r)-beta-pinen-1-oxy-beta-vicianoside 6325815 CC1(C2CC/C(=C/O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O)/C1C2)C CC1(C2CC/C(=C/O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O)/C1C2)C 0 TCMID_I_24883 itcm_i_28847 28848 Portulacaxanthin I 6325831 C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O 0 TCMID_I_17720 itcm_i_28848 28849 prebetanin 6325833 C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O 1 TCMID_I_17756 itcm_i_28849 28850 proampeloside bf2 6325838 C[C@@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(CCC5C4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)OC1 C[C@@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(CCC5C4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)OC1 0 TCMID_I_17851 itcm_i_28850 28851 prostratoside i 6325845 CC(=O)O[C@H]1CC(CC2[C@]13CO[C@@]24C=CC5[C@]6(CCC(C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)(C)C CC(=O)O[C@H]1CC(CC2[C@]13CO[C@@]24C=CC5[C@]6(CCC(C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)(C)C 0 TCMID_I_17947 itcm_i_28851 28852 prostratoside j 6325846 C[C@]12CCC([C@@](C1CC[C@@]3(C2C=C[C@@]45[C@]3(C[C@@H]([C@@]6(C4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O C[C@]12CCC([C@@](C1CC[C@@]3(C2C=C[C@@]45[C@]3(C[C@@H]([C@@]6(C4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O 0 TCMID_I_17948 itcm_i_28852 28853 quillaic acid 6325872 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O 0 SMIT19460 TCMID_I_31893 itcm_i_28853 28854 quinovic acid-3beta-o-(3',4'-o-isopropylidene)-beta-d-fucopyranoside 6325873 C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@H]([C@H](O6)C)OC(O7)(C)C)O)C)C)C2[C@H]1C)C(=O)O)C(=O)O C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@H]([C@H](O6)C)OC(O7)(C)C)O)C)C)C2[C@H]1C)C(=O)O)C(=O)O 0 TCMID_I_31896 itcm_i_28854 28855 quinovic acid-3beta-(2',3'-o-isopropylidene)-alpha-l-rhamnopyranoside 6325874 C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]7[C@@H]([C@@H]([C@@H](O6)C)O)OC(O7)(C)C)C)C)C2[C@H]1C)C(=O)O)C(=O)O C[C@H]1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]7[C@@H]([C@@H]([C@@H](O6)C)O)OC(O7)(C)C)C)C)C2[C@H]1C)C(=O)O)C(=O)O 0 TCMID_I_31897 itcm_i_28855 28856 reiniose b 6325886 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C4=CC=CC=C4)O)O)CO)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C4=CC=CC=C4)O)O)CO)O)O 2 TCMID_I_18589 itcm_i_28856 28857 reiniose g 6325891 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O 3 TCMID_I_18594 itcm_i_28857 28858 reiniose h 6325892 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O 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CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1 0 TCMID_I_21860 itcm_i_28895 28896 versicolactone a 6326322 C/C/1=C\CCC2=C[C@@H](C/C(=C/CC1)/C)OC2=O C/C/1=C\CCC2=C[C@@H](C/C(=C/CC1)/C)OC2=O 0 TCMID_I_22406 itcm_i_28896 28897 germanium 6326954 [Ge] [Ge] 0 TCMID_I_33392 itcm_i_28897 28898 se 6326970 [Se] [Se] 0 TCMID_I_23793 | TCMID_I_24406 itcm_i_28898 28899 realgar 6328537 S[As] S[As] 0 TCMID_I_23132 itcm_i_28899 28900 CCP1 6333607 C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl[Pt]Cl C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl[Pt]Cl 4 TCMID_I_37639 itcm_i_28900 28901 as2s3 6337004 S.S.S.[As].[As] S.S.S.[As].[As] 0 TCMID_I_23343 itcm_i_28901 28902 Lariciresino-9-0-β-Dglucopyranoside 6364823 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_36607 itcm_i_28902 28903 hypogaeic acid 6365142 CCCCCCCC/C=C/CCCCCC(=O)O CCCCCCCC/C=C/CCCCCC(=O)O 0 TCMID_I_31293 itcm_i_28903 28904 germacrene b 6370843 C/C/1=C/CC/C(=C\CC(=C(C)C)CC1)/C C/C/1=C/CC/C(=C\CC(=C(C)C)CC1)/C 0 SMIT15531 TCMID_I_8342 MOL000613 itcm_i_28904 28905 6-angeloylfuranofukinol 6374435 C/C=C(\C)/C(=O)OC1C2=C(CC3C1(C(C(CC3)O)C)C)OC=C2C C/C=C(\C)/C(=O)OC1C2=C(CC3C1(C(C(CC3)O)C)C)OC=C2C 1 TCMID_I_1205 itcm_i_28905 28906 maesaquinone 6383665 CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O 0 TCMID_I_13343 itcm_i_28906 28907 1,3-dimethylisoguaninium 6396811 CN1C(=C2C(=[N+](C1=O)C)N=CN2)N CN1C(=C2C(=[N+](C1=O)C)N=CN2)N 2 TCMID_I_6363 itcm_i_28907 28908 3,6-digalloylglucose 13186-20-4 6398541 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT00335 | SMIT00338 | SMIT00380 TCMID_I_30915 itcm_i_28908 28909 lythrancine v 6398554 CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H](C5N4[C@H](C1)CCC5)OC(=O)C)OC(=O)C)OC CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H](C5N4[C@H](C1)CCC5)OC(=O)C)OC(=O)C)OC 2 TCMID_I_13269 itcm_i_28909 28910 rhazine 6398565 C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC4C3NC5=CC=CC=C45)(CO)C(=O)OC C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC4C3NC5=CC=CC=C45)(CO)C(=O)OC 1 SMIT17452 TCMID_I_18738 itcm_i_28910 28911 sulfurous acid,nonyl 2- propyl ester 6420392 CCCCCCCCCOS(=O)OC(C)C CCCCCCCCCOS(=O)OC(C)C 0 TCMID_I_41047 itcm_i_28911 28912 oxalic acid,butyl propyl ester 6420700 CCCCOC(=O)C(=O)OCCC CCCCOC(=O)C(=O)OCCC 0 TCMID_I_41048 itcm_i_28912 28913 Sulfurous acid,butyl tridecyl ester 6420803 CCCCCCCCCCCCCOS(=O)OCCCC CCCCCCCCCCCCCOS(=O)OCCCC 0 TCMID_I_33420 itcm_i_28913 28914 phthalic acid,butyl 2-phenylethyl ester 6421965 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2=CC=CC=C2 2 TCMID_I_41049 itcm_i_28914 28915 isobutyl cyclohexylmethyl ester phthalic acid 6424063 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC2CCCCC2 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC2CCCCC2 1 TCMID_I_34892 itcm_i_28915 28916 ethyl chlorohematommate 6426723 CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C CCOC(=O)C1=C(C(=C(C(=C1O)C=O)O)Cl)C 1 TCMID_I_38679 itcm_i_28916 28917 nonylphenol 6427088 CC(C)CC(C)CC(C)C1=CC=C(C=C1)O CC(C)CC(C)CC(C)C1=CC=C(C=C1)O 1 TCMID_I_15692 itcm_i_28917 28918 Cadi-1,4-Diene 6427091 C[C@H]1CCC(C2C1=CCC(=C2)C)C(C)C C[C@H]1CCC(C2C1=CCC(=C2)C)C(C)C 0 TCMID_I_41050 itcm_i_28918 28919 allyl,trans-1-propenyl,disulfide 6428451 C/C=C\SS/C=C\C C/C=C\SS/C=C\C 0 TCMID_I_29013 itcm_i_28919 28920 δ-Terpinene 6428962 CC1CC=C(C=C1)C(C)C CC1CC=C(C=C1)C(C)C 0 TCMID_I_33426 | TCMID_I_41051 itcm_i_28920 28921 15-dien-4β-ol 6429040 CC(=C)[C@H]1CCC(=C)[C@@H](C1)O CC(=C)[C@H]1CCC(=C)[C@@H](C1)O 0 TCMID_I_34011 itcm_i_28921 28922 α-acoradiene 6429151 C[C@H]1CC=C(C12CCC(C=C2)C)C(C)C C[C@H]1CC=C(C12CCC(C=C2)C)C(C)C 0 TCMID_I_555 itcm_i_28922 28923 muurola-4,11-diene 6429206 CC1CCC2C(CCC(=C2C1)C(=C)C)C CC1CCC2C(CCC(=C2C1)C(=C)C)C 0 TCMID_I_27352 itcm_i_28923 28924 ethyl,cis-1-propenyl,disulfide 6429311 CCSS/C=C\C CCSS/C=C\C 0 TCMID_I_28872 itcm_i_28924 28925 ethyl,trans-1-propenyl,disulfide 6429312 CCSS/C=C/C CCSS/C=C/C 0 TCMID_I_29872 itcm_i_28925 28926 oplopenone 6429350 CC(C)[C@H]1CCC(=C)C2C1[C@@H](CC2)C(=O)C CC(C)[C@H]1CCC(=C)C2C1[C@@H](CC2)C(=O)C 0 TCMID_I_28587 itcm_i_28926 28927 (1R )-(+)-α-Pinene 6429433 C[C@H]1CC[C@H]2C[C@@H]1C2(C)C C[C@H]1CC[C@H]2C[C@@H]1C2(C)C 0 TCMID_I_34337 | TCMID_I_35229 itcm_i_28927 28928 beta- Famesene 6429972 CC(=C/C=C\C(=C\CCC(=C)C=C)\C)C CC(=C/C=C\C(=C\CCC(=C)C=C)\C)C 0 TCMID_I_33430 | TCMID_I_37964 | TCMID_I_40070 itcm_i_28928 28929 (z,z)-8,11-heptadecadiel 6430322 CCCCC/C=C\C/C=C\CCCCCCC=O CCCCC/C=C\C/C=C\CCCCCCC=O 0 TCMID_I_9373 itcm_i_28929 28930 4,5-epoxy-β-caryophyllene 6430534 CC1(C[C@H]2[C@H]1CC/C(=C/CCC2=C)/CO)C CC1(C[C@H]2[C@H]1CC/C(=C/CCC2=C)/CO)C 0 TCMID_I_7060 | TCMID_I_30656 itcm_i_28930 28931 isoincensole,acetate 6430771 C/C/1=C\C[C@@]2(CCC(O2)([C@H](CC/C=C/CC1)OC(=O)C)C)C(C)C C/C/1=C\C[C@@]2(CCC(O2)([C@H](CC/C=C/CC1)OC(=O)C)C)C(C)C 0 TCMID_I_28723 | TCMID_I_30241 itcm_i_28931 28932 (E, E)- farnesyl acetone 6430774 CC(=CCC/C(=C/CC/C(=C/C=C/C(=O)C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/C=C/C(=O)C)/C)/C)C 0 TCMID_I_41052 itcm_i_28932 28933 piperitone epoxide 6430796 CC(C)[C@@H]1CC[C@]2([C@@H](C1=O)O2)C CC(C)[C@@H]1CC[C@]2([C@@H](C1=O)O2)C 0 TCMID_I_33432 itcm_i_28933 28934 3'-acetylheliosupine 6431047 C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O 0 TCMID_I_37193 itcm_i_28934 28935 6-methyl-dotriacontane 6431085 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC 0 TCMID_I_39231 itcm_i_28935 28936 trans-α-irone 6431141 CC1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C CC1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C 0 TCMID_I_11181 itcm_i_28936 28937 cis-β-elemene diastereomer 6431152 CC(=C)[C@@H]1CC[C@@]([C@H](C1)C(=C)C)(C)C=C CC(=C)[C@@H]1CC[C@@]([C@H](C1)C(=C)C)(C)C=C 0 TCMID_I_6743 MOL000204 itcm_i_28937 28938 9,17-octadecadiel 6431297 C=CCCCCCC/C=C/CCCCCCCC=O C=CCCCCCC/C=C/CCCCCCCC=O 0 TCMID_I_28932 | TCMID_I_41053 | TCMID_I_41054 itcm_i_28938 28939 alpha.-Cadinol 6431302 CC1=CC2[C@H](CC[C@](C2CC1)(C)O)C(C)C CC1=CC2[C@H](CC[C@](C2CC1)(C)O)C(C)C 0 TCMID_I_33433 | TCMID_I_33434 itcm_i_28939 28940 (-)-seli-3,11-dien-9-one 6431308 CC1=CCC[C@]2(C1C[C@@H](CC2=O)C(=C)C)C CC1=CCC[C@]2(C1C[C@@H](CC2=O)C(=C)C)C 0 TCMID_I_28814 itcm_i_28940 28941 ga16 6431364 CC12[C@H](C[C@@H]([C@@]3(C1[C@@H]([C@]45C3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C CC12[C@H](C[C@@H]([C@@]3(C1[C@@H]([C@]45C3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C 0 TCMID_I_26389 itcm_i_28941 28942 ga30 6431382 CC12[C@H](C=C[C@@]3(C1[C@@H]([C@]45C3C[C@@H]([C@H](C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O)O[Si](C)(C)C CC12[C@H](C=C[C@@]3(C1[C@@H]([C@]45C3C[C@@H]([C@H](C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O)O[Si](C)(C)C 0 TCMID_I_26386 itcm_i_28942 28943 ga69 6431423 CC12CCC[C@@]3(C1[C@@H]([C@]45C3C[C@H]([C@H](C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O CC12CCC[C@@]3(C1[C@@H]([C@]45C3C[C@H]([C@H](C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O 0 TCMID_I_26380 itcm_i_28943 28944 (2R, 4R)-p-Mentha-[ 1(7), 8]-diene, 2-hydroperoxide 6431515 C[C@]12CC[C@H](CC1CCC3C2C(C[C@]4(C3CC[C@@]4([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C C[C@]12CC[C@H](CC1CCC3C2C(C[C@]4(C3CC[C@@]4([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C 0 TCMID_I_41055 itcm_i_28944 28945 manoyl oxide 6432025 C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C 0 TCMID_I_33435 itcm_i_28945 28946 rimuen 6432170 C[C@@]1(CC[C@@]2(C3CCCC(C3=CCC2C1)(C)C)C)C=C C[C@@]1(CC[C@@]2(C3CCCC(C3=CCC2C1)(C)C)C)C=C 0 TCMID_I_38286 itcm_i_28946 28947 (+)-calaren 17334-55-3 6432176 C[C@H]1CCC=C2[C@@]1(C3C(C3(C)C)CC2)C C[C@H]1CCC=C2[C@@]1(C3C(C3(C)C)CC2)C 0 SMIT00430 TCMID_I_33437 itcm_i_28947 28948 chrysanthemal 6432223 CC(=C[C@@H]1[C@H](C1(C)C)C=O)C CC(=C[C@@H]1[C@H](C1(C)C)C=O)C 0 TCMID_I_3591 itcm_i_28948 28949 isomenthyl,acetate 6432225 C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C 0 TCMID_I_28365 itcm_i_28949 28950 Longiborneol 6432447 CC1(CCCC2(C3C1[C@@H](C2(CC3)C)O)C)C CC1(CCCC2(C3C1[C@@H](C2(CC3)C)O)C)C 0 TCMID_I_33442 | TCMID_I_34158 itcm_i_28950 28951 eudesm-7(11)-en-4-ol 6432454 CC(=C1CC[C@@]2(CCC[C@](C2C1)(C)O)C)C CC(=C1CC[C@@]2(CCC[C@](C2C1)(C)O)C)C 0 TCMID_I_36862 itcm_i_28951 28952 (-)-α-selinene 6432455 CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C 0 TCMID_I_35263 itcm_i_28952 28953 eudesmol 6432493 CC1C=CC[C@]2(C1C[C@@H](C=C2)C(C)(C)O)C CC1C=CC[C@]2(C1C[C@@H](C=C2)C(C)(C)O)C 0 SMIT02298 TCMID_I_24807 itcm_i_28953 28954 eudesma-4-(14), 7(11)diene 6432497 CC(=C1CC[C@]2(CCCC(=C)C2C1)C)C CC(=C1CC[C@]2(CCCC(=C)C2C1)C)C 0 TCMID_I_41057 | TCMID_I_41058 itcm_i_28954 28955 5alpha-stigmast-7-en-3beta-ol 6432515 CCC(CCC(C)C1CCC2C1(CCC3C2=CC[C@@H]4C3(CC[C@@H](C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2=CC[C@@H]4C3(CC[C@@H](C4)O)C)C)C(C)C 0 TCMID_I_25251 itcm_i_28955 28956 1,1alpha,4,5,6,7,7alpha,7beta-octahydro-1,1,7,7alpha-tetramethyl-2h-cyclopropa(alpha)-phthalen-2-one 6432651 C[C@@H]1CCCC2=CC(=O)C3C([C@@]12C)C3(C)C C[C@@H]1CCCC2=CC(=O)C3C([C@@]12C)C3(C)C 0 SMIT14379 TCMID_I_31745 itcm_i_28956 28957 dihydroxyligustilide 6433088 CCC/C=C/1\C2=C(C(C(CC2)O)O)C(=O)O1 CCC/C=C/1\C2=C(C(C(CC2)O)O)C(=O)O1 0 TCMID_I_33445 itcm_i_28957 28958 methylazoxymethanol 6433205 C/[N+](=N/CO)/[O-] C/[N+](=N/CO)/[O-] 0 SMIT16538 TCMID_I_14144 itcm_i_28958 28959 raphanin 592-95-0 6433206 CS(=O)/C=C/CCN=C=S CS(=O)/C=C/CCN=C=S 0 SMIT00306 TCMID_I_18532 | TCMID_I_19379 itcm_i_28959 28960 urobilin 6433298 CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C 1 TCMID_I_22243 itcm_i_28960 28961 dioctyl maleate 6433353 CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC 0 TCMID_I_43064 itcm_i_28961 28962 tabernoschizine 6436240 C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3 C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C=C4C=CNC4=C3 2 TCMID_I_20562 | TCMID_I_31769 itcm_i_28962 28963 laurencin 6436276 CC[C@@H]1[C@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#C)OC(=O)C)Br CC[C@@H]1[C@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#C)OC(=O)C)Br 0 TCMID_I_12560 itcm_i_28963 28964 pumilin 6436294 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)O C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)O 0 TCMID_I_18184 itcm_i_28964 28965 hesperidin methyl chalcone 6436550 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O 2 SMIT18336 TCMID_I_23332 itcm_i_28965 28966 3-isobutyliden,phthalide 6436620 CC(C)/C=C/1\C2=CC=CC=C2C(=O)O1 CC(C)/C=C/1\C2=CC=CC=C2C(=O)O1 1 TCMID_I_28509 itcm_i_28966 28967 Palmitoleic acid ethyl ester 6436624 CCCCCC/C=C\CCCCCCCC(=O)OCC CCCCCC/C=C\CCCCCCCC(=O)OCC 0 TCMID_I_39345 itcm_i_28967 28968 1(P-hydroxyphenyl)-1-(O-acetyl)prop-2-ene 6436628 C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O 1 TCMID_I_33452 itcm_i_28968 28969 α-monolinolein 2277-28-3 6436630 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O 0 SMIT01516 TCMID_I_39774 MOL002464 itcm_i_28969 28970 geranyl,isovalerate 6436644 CCCCC/C=C\C=C\COC(=O)CC(C)C CCCCC/C=C\C=C\COC(=O)CC(C)C 0 TCMID_I_30307 itcm_i_28970 28971 cis-fagaramide 6436772 CC(C)CNC(=O)/C=C\C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C\C1=CC2=C(C=C1)OCO2 1 TCMID_I_7700 itcm_i_28971 28972 lyfoline 6436825 COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O 2 TCMID_I_13237 itcm_i_28972 28973 phytyl palmitate 6437053 CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C 0 TCMID_I_37075 itcm_i_28973 28974 homobutein 6438092 COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O 2 TCMID_I_9597 itcm_i_28974 28975 2-eicosenoic acid 6438157 CCCCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCCC/C=C/C(=O)O 0 TCMID_I_27610 MOL009285 itcm_i_28975 28976 1(2)-Caryophyllene- II 6438311 C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1O C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1O 0 TCMID_I_37975 itcm_i_28976 28977 chaetoglobosin A 6438437 C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C 2 TCMID_I_33454 itcm_i_28977 28978 6-hydroxy-8-methyl-2,2-dimethyl-2h-benzo-pyran 6438452 C[C@H]1[C@@H]([C@@H](C(O[C@@H]1[C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C=C(O4)C)C)O)O)CC=O)C)OC(=O)C C[C@H]1[C@@H]([C@@H](C(O[C@@H]1[C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C=C(O4)C)C)O)O)CC=O)C)OC(=O)C 2 TCMID_I_10483 itcm_i_28978 28979 4-hydroxyderricin 6438503 CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C 2 TCMID_I_9991 itcm_i_28979 28980 21β-angeloyl-22α-O-2-methylbutyrylTheasapogenol E 6438557 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C 0 TCMID_I_39821 | TCMID_I_42892 itcm_i_28980 28981 neo-gambogic acid 6438568 CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C 1 TCMID_I_23872 itcm_i_28981 28982 polyalthialdoicacid 6438696 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C=O)CCC=C2C)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C=O)CCC=C2C)C 0 TCMID_I_17605 itcm_i_28982 28983 petasiphenol 6438779 C1=CC(=C(C=C1CC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_35686 itcm_i_28983 28984 anticancer flavonoid pmv70p691-105 6438794 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC4=C(C=C3)OCO4)\O)OC)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC4=C(C=C3)OCO4)\O)OC)C 2 TCMID_I_1408 | TCMID_I_17701 itcm_i_28984 28985 broussochalcone a 6438825 CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)C 2 TCMID_I_2629 itcm_i_28985 28986 salviaflaside 6438919 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_26428 itcm_i_28986 28987 uclefiline 6438926 C/C=C\1/COC=C2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4 C/C=C\1/COC=C2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4 2 TCMID_I_15296 itcm_i_28987 28988 rankinidine 6439112 C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC 1 TCMID_I_18528 itcm_i_28988 28989 (e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-ol 6439118 COC1=C(C=C(C=C1)/C=C/CCO)OC COC1=C(C=C(C=C1)/C=C/CCO)OC 1 TCMID_I_6278 itcm_i_28989 28990 majoroside f5 6439207 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC4C(C[C@@H](C5[C@@]4(CC[C@@H]5[C@](C)(/C=C/C(C(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC4C(C[C@@H](C5[C@@]4(CC[C@@H]5[C@](C)(/C=C/C(C(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)CO)O)O)O)O)O 0 TCMID_I_13400 itcm_i_28990 28991 majoroside f6 6439208 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC4C(C[C@@H](C5[C@@]4(CC[C@@H]5[C@](C)(C/C=C/C(C)(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC4C(C[C@@H](C5[C@@]4(CC[C@@H]5[C@](C)(C/C=C/C(C)(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)CO)O)O)O)O)O 0 TCMID_I_13401 itcm_i_28991 28992 entadamide a 6439215 CS/C=C/C(=O)NCCO CS/C=C/C(=O)NCCO 0 TCMID_I_6808 itcm_i_28992 28993 asarumin c 6439256 CC(C)[C@H](C(=O)OC)OC(=O)/C=C/C1=CC=CC=C1 CC(C)[C@H](C(=O)OC)OC(=O)/C=C/C1=CC=CC=C1 1 TCMID_I_1838 itcm_i_28993 28994 geranyloxy sipyl alcohol 6439446 CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)C CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)C 1 TCMID_I_8326 itcm_i_28994 28995 hancoside a 6439487 CC(=O)[C@H]1C[C@H]([C@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)C)C)O)O CC(=O)[C@H]1C[C@H]([C@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)C)C)O)O 1 TCMID_I_9216 itcm_i_28995 28996 3-(pantadec-10-enyl)-catechol 6439663 CCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)O CCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)O 1 TCMID_I_16610 itcm_i_28996 28997 8-bromo-1,3,4,7-tetrachloro-3,7-dimethyl-1e,5e-octadiene 6439779 CC(CBr)(/C=C/C(C(C)(/C=C/Cl)Cl)Cl)Cl CC(CBr)(/C=C/C(C(C)(/C=C/Cl)Cl)Cl)Cl 0 TCMID_I_2625 itcm_i_28997 28998 11,14-eicosadienoate 6439848 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O 0 TCMID_I_41062 itcm_i_28998 28999 hypoloside c 6440016 CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C 1 TCMID_I_10902 itcm_i_28999 29000 beta-4,8,13-duvatriene-1,3-diol 6440192 C/C/1=C/CC/C(=C\[C@@H](C[C@@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C C/C/1=C/CC/C(=C\[C@@H](C[C@@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C 0 TCMID_I_30932 itcm_i_29000 29001 gnidilatidin 6440205 CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO 1 SMIT01692 | SMIT16975 TCMID_I_8899 | TCMID_I_15980 | TCMID_I_23268 | TCMID_I_22913 itcm_i_29001 29002 (e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate 6440313 C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC 1 TCMID_I_6287 itcm_i_29002 29003 howiinol a 6440329 C1=CC=C(C=C1)/C=C/C(=O)O[C@H](C2=CC=CC=C2)[C@H]([C@H]3[C@H](C=CC(=O)O3)O)O C1=CC=C(C=C1)/C=C/C(=O)O[C@H](C2=CC=CC=C2)[C@H]([C@H]3[C@H](C=CC(=O)O3)O)O 2 TCMID_I_9654 | TCMID_I_31120 itcm_i_29003 29004 monocaffeyltartaricacid 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O 1 TCMID_I_14912 | TCMID_I_32311 itcm_i_29004 29005 virolin 6440407 C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)OC)OC)O)OC C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)OC)OC)O)OC 2 TCMID_I_26522 itcm_i_29005 29006 helilandin b 6440432 COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)OC)OC COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)OC)OC 2 TCMID_I_9304 itcm_i_29006 29007 6-o-(4'-hydroxy-2'-methylene-butyryl)-1-o-cis-cinmoyl-β-d-glucopyranose 6440515 C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=CC=C2)O)O)O C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=CC=C2)O)O)O 1 TCMID_I_10489 | TCMID_I_10490 itcm_i_29007 29008 kaerophyllin 6440534 COC1=C(C=C(C=C1)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC 2 TCMID_I_12102 itcm_i_29008 29009 juanislamin 6440536 C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)/C=C1)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)/C=C1)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_11892 itcm_i_29009 29010 10-deactyltaxol b 6440548 C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_30476 | TCMID_I_4783 itcm_i_29010 29011 lycophlegmarine 6440672 CC1=C(C(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)O)C)OC CC1=C(C(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)O)C)OC 0 TCMID_I_13213 itcm_i_29011 29012 onopordopicrin 6440861 C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO 0 TCMID_I_16109 itcm_i_29012 29013 dihydronortoxiferine i 6440874 C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7 C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7 2 TCMID_I_5681 itcm_i_29013 29014 sanshool 504-97-2 6440935 C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)C C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)C 0 SMIT00856 TCMID_I_19282 itcm_i_29014 29015 valerenicacid 6440940 C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O 0 TCMID_I_22298 | TCMID_I_37476 | TCMID_I_32187 MOL010519 itcm_i_29015 29016 stegagin 6441003 C/C=C(/C)\C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC C/C=C(/C)\C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC 2 TCMID_I_20269 itcm_i_29016 29017 gagaminine 6441044 C[C@@H]([C@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3C2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)OC(=O)C6=CN=CC=C6 C[C@@H]([C@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3C2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)OC(=O)C6=CN=CC=C6 2 TCMID_I_8045 itcm_i_29017 29018 fukinolicacid 6441059 C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O 2 TCMID_I_7986 | TCMID_I_30980 itcm_i_29018 29019 anonocine 6441178 C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C 0 TCMID_I_36195 itcm_i_29019 29020 5-geranyloxy-7-methoxycoumarin 6441377 CC(=CCC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)OC)/C)C CC(=CCC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)OC)/C)C 2 TCMID_I_38126 itcm_i_29020 29021 kolavenicacid 6441458 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C)C 0 TCMID_I_12253 itcm_i_29021 29022 lithospermic acid 11075-67-5 6441498 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O 3 SMIT00676 TCMID_I_23254 itcm_i_29022 29023 oraposide 6441894 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O 2 TCMID_I_16151 itcm_i_29023 29024 gymconitine 6442091 CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)O)COC CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)O)COC 1 TCMID_I_9102 | TCMID_I_25612 itcm_i_29024 29025 8-geranoxy-5-methoxypsoralen 6442182 CC(=CCC/C(=C/COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)/C)C CC(=CCC/C(=C/COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)/C)C 3 TCMID_I_29753 | TCMID_I_38132 itcm_i_29025 29026 nilgirine 6442195 C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C 0 TCMID_I_15587 itcm_i_29026 29027 2-deacetoxytaxinine b 6442229 CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_4706 itcm_i_29027 29028 rhodiocyanoside D 6442230 C/C=C(/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C#N C/C=C(/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C#N 0 TCMID_I_33455 itcm_i_29028 29029 licarin d 6442251 C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)OC)OC C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)OC)OC 2 TCMID_I_27136 itcm_i_29029 29030 rhodiocyanoside a 6442274 C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N 0 TCMID_I_18775 itcm_i_29030 29031 biondinin c 6442489 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O 1 TCMID_I_2389 itcm_i_29031 29032 obtusilactone A 6442492 CCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O CCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O 0 TCMID_I_33457 | TCMID_I_11564 itcm_i_29032 29033 obtusilactonea 6442493 CCCCCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O CCCCCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O 0 TCMID_I_15894 itcm_i_29033 29034 obtusilactone 6442495 C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O 0 TCMID_I_15893 itcm_i_29034 29035 isodomoicacid b 6442550 C/C(=C\C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O C/C(=C\C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O 0 TCMID_I_11385 itcm_i_29035 29036 isodomoicacid d 6442551 C[C@H](/C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O C[C@H](/C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O 0 TCMID_I_11387 itcm_i_29036 29037 homocapsaicin 6442566 CC(C)/C=C/CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC CC(C)/C=C/CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 TCMID_I_9598 itcm_i_29037 29038 isodomoicacid a 6442601 C/C(=C/C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O C/C(=C/C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O 0 TCMID_I_11384 itcm_i_29038 29039 trans-10-shogaol 6442612 CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_19832 | TCMID_I_29445 itcm_i_29039 29040 stigmasta-4,25-dien-3β,6β-diol 6442694 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C 0 TCMID_I_20327 | TCMID_I_39603 itcm_i_29040 29041 ibotanolide A 6442827 C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_35371 itcm_i_29041 29042 aloenin,b 6442939 CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_28159 itcm_i_29042 29043 fluorocarpamine-n-oxide 6442964 C/C=C/1\C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC)[O-] C/C=C/1\C[N+]2(CCC34C2CC1C(N3C5=CC=CC=C5C4=O)C(=O)OC)[O-] 1 TCMID_I_7839 itcm_i_29043 29044 ndinin 6442984 C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_15236 itcm_i_29044 29045 oleonuezhenide 6443262 C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)OC(=O)CC\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O)O)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)OC(=O)CC\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O)O)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 1 TCMID_I_27293 itcm_i_29045 29046 (s)-12-hydroxygeranylgeraniol 6443625 CC(=C[C@H](C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)O)C CC(=C[C@H](C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)O)C 0 TCMID_I_10145 itcm_i_29046 29047 ardisianone a 6443649 CCCCCC(CC/C=C/CCCC(C)OC)C1=CC(=O)C=CC1=O CCCCCC(CC/C=C/CCCC(C)OC)C1=CC(=O)C=CC1=O 0 TCMID_I_26143 itcm_i_29047 29048 ardisianone b 6443650 CCCCCC(CCC(/C=C/CC)OC)C1=C(C(=O)C=CC1=O)O CCCCCC(CCC(/C=C/CC)OC)C1=C(C(=O)C=CC1=O)O 0 TCMID_I_26142 itcm_i_29048 29049 gycomoside i 6443686 CC(/C(=C/CC[C@](C)([C@H]1CC[C@]2([C@H]1[C@@H](CC3C2CCC4[C@@]3(C(CC(C4(C)C)O)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)/C)O CC(/C(=C/CC[C@](C)([C@H]1CC[C@]2([C@H]1[C@@H](CC3C2CCC4[C@@]3(C(CC(C4(C)C)O)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)/C)O 0 SMIT15697 TCMID_I_9093 itcm_i_29049 29050 geranyl-1-O-β-D-xylopyranosyl-(1→6)-β-D-glucopyranoside 6443689 CC(=CCC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/C)C CC(=CCC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/C)C 0 TCMID_I_39928 itcm_i_29050 29051 cynthiaxanthin 6443740 CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C 0 TCMID_I_4568 itcm_i_29051 29052 scutcllone D 6443900 C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@H]([C@]2(C)O)O)C)OC(=O)C4=CC=CC=C4)O C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@H]([C@]2(C)O)O)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_33458 | TCMID_I_33459 itcm_i_29052 29053 macrospegatrine 6443913 C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C 4 SMIT16400 TCMID_I_13318 itcm_i_29053 29054 manwuweizicacid 6443936 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]([C@@H]3CCC(=O)OC)C(=C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]([C@@H]3CCC(=O)OC)C(=C)C)C)C 0 TCMID_I_13515 itcm_i_29054 29055 versicolactone d 6443979 C/C/1=C\CCC2=CC3(C/C(=C/CC1)/C)C4C5C(CC/C(=C\CCC4(C2O3)C(=O)O5)/C)C(C)C C/C/1=C\CCC2=CC3(C/C(=C/CC1)/C)C4C5C(CC/C(=C\CCC4(C2O3)C(=O)O5)/C)C(C)C 0 TCMID_I_22409 itcm_i_29055 29056 swertiamacroside 6443992 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O)O 1 SMIT17834 TCMID_I_20492 itcm_i_29056 29057 isoamericanol,a 6444016 C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O 2 TCMID_I_28504 | TCMID_I_11208 itcm_i_29057 29058 angoroside,c 6444153 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O 2 TCMID_I_29496 itcm_i_29058 29059 CSP 6444191 COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[+].[+] COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[+].[+] 6 TCMID_I_33460 itcm_i_29059 29060 marsdekoside e 6444241 CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)/C=C/C8=CC=CC=C8)O)C)C)C)O)OC)O CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)/C=C/C8=CC=CC=C8)O)C)C)C)O)OC)O 1 TCMID_I_25546 | TCMID_I_33461 itcm_i_29060 29061 glutinicacid 6444268 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C(=O)O)/C)CCC=C2C(=O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C(=O)O)/C)CCC=C2C(=O)O)C 0 TCMID_I_8786 itcm_i_29061 29062 alkaloid 6444364 C/C=C/C=C/C1=NCCCC1 C/C=C/C=C/C1=NCCCC1 0 TCMID_I_23632 itcm_i_29062 29063 allogambogic acid 6444544 CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C)C CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C)C 1 TCMID_I_23602 itcm_i_29063 29064 Vinyl diethyl 6445631 CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Br)Br CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Br)Br 1 TCMID_I_33462 itcm_i_29064 29065 phyllanthostatin 6 6449943 CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O 1 TCMID_I_17204 itcm_i_29065 29066 chlorophyl 6449992 CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2] CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2] 1 TCMID_I_23321 itcm_i_29066 29067 (e)-2-hexenyl-beta-d-glucopyranoside 6450053 CCC/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCC/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_31105 itcm_i_29067 29068 albumin 6450134 C[N+](C)(C)C.C\1CC(=C(/C1=C/C(C#N)C#N)Cl)/C=C(/C#N)\C2=NC3=C(O2)C=CC(=C3)Cl C[N+](C)(C)C.C\1CC(=C(/C1=C/C(C#N)C#N)Cl)/C=C(/C#N)\C2=NC3=C(O2)C=CC(=C3)Cl 2 TCMID_I_32270 itcm_i_29068 29069 12-o-acetylphorbol-13-tigliate 6451045 C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C 0 SMIT14162 TCMID_I_485 itcm_i_29069 29070 12-o-tigloylphorbol-13-(2-methylbutyrate) 6451046 CCC(C)C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C CCC(C)C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C 0 SMIT17945 TCMID_I_21366 itcm_i_29070 29071 ovatodiolide 6451060 C/C/1=C\CCC2=C[C@@H](C/C(=C/[C@H]3[C@H](CC1)C(=C)C(=O)O3)/C)OC2=O C/C/1=C\CCC2=C[C@@H](C/C(=C/[C@H]3[C@H](CC1)C(=C)C(=O)O3)/C)OC2=O 0 TCMID_I_16269 itcm_i_29071 29072 dihydroisoalantolactone 6451323 C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C 0 SMIT15076 TCMID_I_5647 itcm_i_29072 29073 ichthyothereol 6451387 CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O 0 TCMID_I_10957 | TCMID_I_31300 itcm_i_29073 29074 platydesmine 6451457 CC(C)([C@H]1CC2=C(C3=CC=CC=C3N=C2O1)OC)O CC(C)([C@H]1CC2=C(C3=CC=CC=C3N=C2O1)OC)O 2 TCMID_I_33467 itcm_i_29074 29075 psilotin 6452048 C1C=CC(=O)O[C@@H]1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1C=CC(=O)O[C@@H]1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_18071 itcm_i_29075 29076 junenol 6452077 CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2[C@H]1O)C CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2[C@H]1O)C 0 TCMID_I_11958 itcm_i_29076 29077 ethyl iso-allocholate 6452096 CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_35806 itcm_i_29077 29078 β-apopicropodophyllin 6452099 COC1=CC(=CC(=C1OC)OC)[C@@H]2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4 COC1=CC(=CC(=C1OC)OC)[C@@H]2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4 2 TCMID_I_1533 | TCMID_I_30623 itcm_i_29078 29079 7-hydroxy vasicine 6452262 C1CN2CC3=C(C=CC(=C3)O)N=C2[C@@H]1O C1CN2CC3=C(C=CC(=C3)O)N=C2[C@@H]1O 1 TCMID_I_10820 itcm_i_29079 29080 (+)-maalioxide 6452862 C[C@@]12CCC[C@H]3C1[C@@](CCC2)(OC3(C)C)C C[C@@]12CCC[C@H]3C1[C@@](CCC2)(OC3(C)C)C 0 SMIT16385 TCMID_I_13278 itcm_i_29080 29081 8-methylpinocembrin 6453244 CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3 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TCMID_I_36262 itcm_i_29135 29136 valerenolicacid 6537505 C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O 0 TCMID_I_22299 itcm_i_29136 29137 Acid glycosides 6540709 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C 0 TCMID_I_37472 | TCMID_I_24510 itcm_i_29137 29138 arteannuin b 6543478 C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C 0 TCMID_I_1785 itcm_i_29138 29139 cyclo(D)-Pro-(D)-Val 6545869 CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1 CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1 0 TCMID_I_33958 itcm_i_29139 29140 3,9-dihydroxy-4-(3,3-dimethylallyl)-[6ar,11ar ]-pterocarpane 6546086 CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O)C CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O)C 2 TCMID_I_5850 itcm_i_29140 29141 abyssinone v-4'-methyl ether 6548074 CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C 2 TCMID_I_55 itcm_i_29141 29142 d-1-o-methyl-muco-inositol 6551016 COC1[C@H]([C@H](C([C@H]([C@H]1O)O)O)O)O COC1[C@H]([C@H](C([C@H]([C@H]1O)O)O)O)O 0 TCMID_I_14519 itcm_i_29142 29143 portulenol 6561419 CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)C3=CC=C(C=C3)O[C@@H](C)C(=O)N/N=C\C4=CC=C(C=C4)C CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)C3=CC=C(C=C3)O[C@@H](C)C(=O)N/N=C\C4=CC=C(C=C4)C 3 TCMID_I_17722 itcm_i_29143 29144 4-epi-abieticacid 6580962 CC(C)C1=CC2=CC[C@H]3[C@@]([C@@H]2CC1)(CCC[C@]3(C)C(=O)O)C CC(C)C1=CC2=CC[C@H]3[C@@]([C@@H]2CC1)(CCC[C@]3(C)C(=O)O)C 0 TCMID_I_6816 itcm_i_29144 29145 gomezine 6602271 C/C=C/1\CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 C/C=C/1\CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 2 TCMID_I_33492 itcm_i_29145 29146 ibotenicacid 6603885 C1=C(ONC1=O)[C@@H](C(=O)O)N C1=C(ONC1=O)[C@@H](C(=O)O)N 1 TCMID_I_10937 itcm_i_29146 29147 α-allokainicacid 6603893 CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O 0 TCMID_I_936 | TCMID_I_30575 itcm_i_29147 29148 sennoside,a 6708534 C1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 TCMID_I_30433 itcm_i_29148 29149 obliquin 6708593 CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2 CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2 2 TCMID_I_15877 itcm_i_29149 29150 5,7-dihydroxy-2',3',4',5 '-tetramethoxy-flavone 6708635 COC1=CC(=C(C=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)OC)OC COC1=CC(=C(C=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)OC)OC 3 TCMID_I_6148 itcm_i_29150 29151 nodakenetin acetate 6708816 CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3 2 TCMID_I_15637 itcm_i_29151 29152 pseudolarolide c 6711551 CC1C[C@]2(CC(C(=O)O2)C)OC3C1[C@]4(CC[C@@]56C[C@@]5(C(CCC6C4(C3)C)C(C)(C)O)CCC(=O)OC)C CC1C[C@]2(CC(C(=O)O2)C)OC3C1[C@]4(CC[C@@]56C[C@@]5(C(CCC6C4(C3)C)C(C)(C)O)CCC(=O)OC)C 0 TCMID_I_18031 itcm_i_29152 29153 pseudolarolide i 6711555 C[C@@H]1C[C@]2(CC(C3[C@H](O2)CC4([C@@]3(CC[C@]56[C@H]4CCC7C(OC(=O)C[C@H](C7(C5)O)OO6)(C)C)C)C)C)OC1=O C[C@@H]1C[C@]2(CC(C3[C@H](O2)CC4([C@@]3(CC[C@]56[C@H]4CCC7C(OC(=O)C[C@H](C7(C5)O)OO6)(C)C)C)C)C)OC1=O 0 TCMID_I_18035 itcm_i_29153 29154 megathyrin a 6712362 CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C 0 TCMID_I_13642 itcm_i_29154 29155 loxothyrin a 6712389 CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C 0 TCMID_I_13007 itcm_i_29155 29156 protoneodioscin 6712584 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)O 0 TCMID_I_17966 itcm_i_29156 29157 methyl,protoneogracillin 6712588 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 TCMID_I_29186 itcm_i_29157 29158 fraxinellonone 6712624 CC1=C2C(=O)O[C@H]([C@@]2(CCC1=O)C)C3=COC=C3 CC1=C2C(=O)O[C@H]([C@@]2(CCC1=O)C)C3=COC=C3 1 TCMID_I_29386 itcm_i_29158 29159 deacetylmatricarin 6713966 C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O 0 TCMID_I_4748 | TCMID_I_26027 | TCMID_I_33502 | TCMID_I_9764 itcm_i_29159 29160 xylene 95-47-6 | 108-38-3 6850715 CC1=CC=C(C=C1)C.CC1=CC(=CC=C1)C.CC1=CC=CC=C1C CC1=CC=C(C=C1)C.CC1=CC(=CC=C1)C.CC1=CC=CC=C1C 3 SMIT00440 | SMIT02025 TCMID_I_24148 itcm_i_29160 29161 Palm oil ethyl ester 6850730 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC/C=C\CCCCCCCC 0 TCMID_I_39037 itcm_i_29161 29162 4- coffee acid 6850756 CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O 3 TCMID_I_34446 itcm_i_29162 29163 6-deoxypseudoanisatin 6852268 C[C@@H]1CCC2([C@]13CC(=O)C34C(=O)C([C@]2(CO4)C)C)O C[C@@H]1CCC2([C@]13CC(=O)C34C(=O)C([C@]2(CO4)C)C)O 0 TCMID_I_5203 itcm_i_29163 29164 bicuculine 6852386 C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-] C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-] 2 TCMID_I_37015 itcm_i_29164 29165 stigmastane 6857438 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C)C(C)C 0 TCMID_I_33516 itcm_i_29165 29166 furostan 6857441 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C)OC1CCC(C)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C)OC1CCC(C)C 0 TCMID_I_33517 itcm_i_29166 29167 bilatriene 6857471 C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1 C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1 1 TCMID_I_2373 itcm_i_29167 29168 cinchamidine 6914728 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O 2 TCMID_I_3675 itcm_i_29168 29169 nyasol,1 6915833 C=C[C@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O C=C[C@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O 2 TCMID_I_29062 | TCMID_I_38990 itcm_i_29169 29170 plantagoside a 6915840 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_31818 itcm_i_29170 29171 resibufogenin 6917974 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O 1 TCMID_I_18622 itcm_i_29171 29172 Isoaconitin 6918110 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 SMIT14791 TCMID_I_36517 itcm_i_29172 29173 lactucain c 6918760 C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C 2 TCMID_I_12438 itcm_i_29173 29174 nerol,acetate 6950273 CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C 0 TCMID_I_29223 MOL001015 itcm_i_29174 29175 succinic,acid,methyl,ester 6950476 C[C@@H](CC(=O)O)C(=O)O C[C@@H](CC(=O)O)C(=O)O 0 TCMID_I_29177 itcm_i_29175 29176 n-methylphenylalanine 6951135 CN[C@@H](CC1=CC=CC=C1)C(=O)O CN[C@@H](CC1=CC=CC=C1)C(=O)O 1 TCMID_I_14662 MOL013043 itcm_i_29176 29177 cyclo(D)-Pro-(D)-Phe 6992199 C1C[C@@H]2C(=O)N[C@@H](C(=O)N2C1)CC3=CC=CC=C3 C1C[C@@H]2C(=O)N[C@@H](C(=O)N2C1)CC3=CC=CC=C3 1 TCMID_I_33960 itcm_i_29177 29178 [s]-3,7-dimethyl-1-octanol 6992239 C[C@@H](CCCC(C)C)CCO C[C@@H](CCCC(C)C)CCO 0 TCMID_I_28339 itcm_i_29178 29179 cyclo-(pro-tyr-) 6993323 C1C[C@@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O C1C[C@@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O 1 TCMID_I_4532 itcm_i_29179 29180 Coryphine 6993625 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC 2 TCMID_I_36513 itcm_i_29180 29181 norarmepavine 6999736 COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)OC COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)OC 2 SMIT19392 TCMID_I_31721 itcm_i_29181 29182 citronellyl,acetate 6999975 C[C@@H](CCC=C(C)C)CCOC(=O)C C[C@@H](CCC=C(C)C)CCOC(=O)C 0 SMIT14700 TCMID_I_29586 MOL002455 itcm_i_29182 29183 ophthalmicacid 7018721 CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_16143 itcm_i_29183 29184 neoisoisopulegol 7057941 C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C 0 TCMID_I_15405 itcm_i_29184 29185 isochlorogenicacid 7067335 C1[C@@H]([C@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1[C@@H]([C@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 TCMID_I_11324 | TCMID_I_28281 | TCMID_I_28724 | TCMID_I_29698 | TCMID_I_29719 | TCMID_I_30005 | TCMID_I_30710 MOL000222 itcm_i_29185 29186 ergocristinine 7067483 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 TCMID_I_7234 itcm_i_29186 29187 16-epikopsinine 7069832 COC(=O)[C@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4 COC(=O)[C@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4 1 TCMID_I_6940 itcm_i_29187 29188 dehydroabieticacid 7075030 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)C(=O)O)C 1 TCMID_I_4872 | TCMID_I_6886 itcm_i_29188 29189 thermopsamine 7082984 C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3C[C@H](CC4)O C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3C[C@H](CC4)O 0 TCMID_I_21301 itcm_i_29189 29190 phellamuretin 7092536 CC1(CCC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)C CC1(CCC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)C 2 TCMID_I_17038 itcm_i_29190 29191 5 beta-androstan-3 alpha,17 beta-diol 7092876 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C 0 TCMID_I_30599 itcm_i_29191 29192 trans-Rose oxide 7093102 C[C@@H]1CCO[C@H](C1)C=C(C)C C[C@@H]1CCO[C@H](C1)C=C(C)C 0 SMIT17496 TCMID_I_33541 itcm_i_29192 29193 taraxer-14-en-3β-ol 7093194 C[C@]12CCC(C[C@@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C C[C@]12CCC(C[C@@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C 0 TCMID_I_20694 | TCMID_I_27561 itcm_i_29193 29194 alloaromadendrane-7alpha,11alpha-diol 7099841 C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CC[C@]3(C)O)O C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CC[C@]3(C)O)O 0 TCMID_I_28042 itcm_i_29194 29195 paristerone 7118526 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O 0 TCMID_I_16659 itcm_i_29195 29196 (?)-jasmonicacid 7251183 CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)O CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)O 0 TCMID_I_11822 itcm_i_29196 29197 Ent-abyssinone II 7330518 CC(=CCC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C CC(=CCC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C 2 TCMID_I_49 MOL005019 itcm_i_29197 29198 alpha-fenchyl,acetate 7530874 CC(=O)O[C@H]1[C@@]2(CC[C@@H](C2)C1(C)C)C CC(=O)O[C@H]1[C@@]2(CC[C@@H](C2)C1(C)C)C 0 TCMID_I_28922 itcm_i_29198 29199 1-phthol-β-d-glucopyranoside 7573796 C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_15246 itcm_i_29199 29200 3β-hydroxy-cis-dehydrocrotonin 9067483 C1[C@@H]2C[C@H]3[C@H]1[C@H]([C@@H]2C(=O)OCC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)O3 C1[C@@H]2C[C@H]3[C@H]1[C@H]([C@@H]2C(=O)OCC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)O3 2 TCMID_I_9970 itcm_i_29200 29201 lemairamide 9468490 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)/C=C/C2=CC=CC=C2 CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)/C=C/C2=CC=CC=C2 2 TCMID_I_12606 itcm_i_29201 29202 (+ )- camphor 9543187 C[C@@]12CCC(C1(C)C)CC2=O C[C@@]12CCC(C1(C)C)CC2=O 0 TCMID_I_38686 itcm_i_29202 29203 9,12-(Z,Z)-octadecadienoic acid 9546749 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 TCMID_I_34531 itcm_i_29203 29204 anticancer amide pmv70p691-053 9548036 CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2 CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2 1 TCMID_I_1383 itcm_i_29204 29205 creatine phosphoricacid 9548602 CN(CC(=O)O)/C(=N/P(=O)(O)O)/N CN(CC(=O)O)/C(=N/P(=O)(O)O)/N 0 TCMID_I_4222 itcm_i_29205 29206 2-hydroxypent-4-enylglucosite 9548636 C=CCC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=CCC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_10597 itcm_i_29206 29207 (3-methylthio)propyl glucosinolate 9548637 CSCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CSCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_26120 itcm_i_29207 29208 kaurane 9548699 C[C@@H]1C[C@]23CC[C@@H]4[C@@]([C@H]2CC[C@H]1C3)(CCCC4(C)C)C C[C@@H]1C[C@]23CC[C@@H]4[C@@]([C@H]2CC[C@H]1C3)(CCCC4(C)C)C 0 TCMID_I_12166 itcm_i_29208 29209 Lupane 9548715 CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C 0 TCMID_I_33768 itcm_i_29209 29210 samandarine 9548773 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C 0 TCMID_I_19208 itcm_i_29210 29211 Lycoren 9548788 C1CN[C@@H]2C1=CC[C@@H]3[C@H]2C4=CC=CC=C4CO3 C1CN[C@@H]2C1=CC[C@@H]3[C@H]2C4=CC=CC=C4CO3 1 TCMID_I_33770 itcm_i_29211 29212 luzonial b 9548910 C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\C3=CC=C(C=C3)O C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\C3=CC=C(C=C3)O 1 TCMID_I_13147 itcm_i_29212 29213 luzonidial b 9548911 C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\C2=CC=C(C=C2)O C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\C2=CC=C(C=C2)O 1 TCMID_I_13149 itcm_i_29213 29214 4- hexyl alcohol acetate 9552079 C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl 2 TCMID_I_37674 itcm_i_29214 29215 ustiloxin 9552083 CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C 1 TCMID_I_22268 itcm_i_29215 29216 (Z)-3- cyclohexene carboxaldehyde 9602571 CC1(CCC=CC1)/C=N/O CC1(CCC=CC1)/C=N/O 0 TCMID_I_37774 itcm_i_29216 29217 coetsin a 9633790 CN(C)C1=CC=C(C=C1)/C=C(\C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/NC(=O)C4=CC=CC=C4Cl CN(C)C1=CC=C(C=C1)/C=C(\C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/NC(=O)C4=CC=CC=C4Cl 4 TCMID_I_3896 itcm_i_29217 29218 S-allyl-L-cysteine 9793905 C=CCSC[C@@H](C(=O)O)N C=CCSC[C@@H](C(=O)O)N 0 TCMID_I_34848 | TCMID_I_27384 itcm_i_29218 29219 s-allylmercaptocysteine 9794159 C=CCSSC[C@@H](C(=O)O)N C=CCSSC[C@@H](C(=O)O)N 0 TCMID_I_26695 itcm_i_29219 29220 dehydrogingerdione 9796015 CCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC 1 TCMID_I_24797 | TCMID_I_29086 itcm_i_29220 29221 ligballinol 9796282 C1C2C(COC2C3=CC=C(C=C3)O)C(O1)C4=CC=C(C=C4)O C1C2C(COC2C3=CC=C(C=C3)O)C(O1)C4=CC=C(C=C4)O 2 TCMID_I_33775 itcm_i_29221 29222 norannuradhapurine 9796746 COC1=C(C2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5)O COC1=C(C2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5)O 2 TCMID_I_15702 itcm_i_29222 29223 tetrahydrobisdemethoxycurcumin 9796792 C1=CC(=CC=C1CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O C1=CC(=CC=C1CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O 2 TCMID_I_26752 itcm_i_29223 29224 (z,e)-2-(3,5-dihydroxyphenyl)ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid 9796879 C1=CC(=C(C=C1/C=C/C(=O)O/C=C/C2=CC(=CC(=C2)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O/C=C/C2=CC(=CC(=C2)O)O)O)O 2 TCMID_I_25879 itcm_i_29224 29225 cis-syringin 9799599 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C\CO COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C\CO 1 TCMID_I_36646 itcm_i_29225 29226 16-acetylgitoxigenin 9802865 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O 0 TCMID_I_400 | TCMID_I_41077 itcm_i_29226 29227 2''-o-acetylrutin 9809744 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O 3 TCMID_I_497 itcm_i_29227 29228 α-cuparenone 9813205 CC1=CC=C(C=C1)[C@]2(CCC(=O)C2(C)C)C CC1=CC=C(C=C1)[C@]2(CCC(=O)C2(C)C)C 1 TCMID_I_4370 itcm_i_29228 29229 futoenone 19913-01-0 9819306 C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5 C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5 1 SMIT00029 TCMID_I_8035 itcm_i_29229 29230 (6s,9r)-deoxyroseoside 9820702 CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_5209 MOL010931 itcm_i_29230 29231 isopteryxin 9821539 C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_11634 itcm_i_29231 29232 6beta-hydroxystigmast-4-en-3-one 9823926 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C 0 TCMID_I_28368 | TCMID_I_37608 itcm_i_29232 29233 phosphatidyl choline 9826496 CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC 0 TCMID_I_23677 itcm_i_29233 29234 laccaicacid c 9828689 C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O 3 TCMID_I_12421 itcm_i_29234 29235 soyasaponin Imethyl ester 9832920 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O 0 TCMID_I_33782 itcm_i_29235 29236 2-(5-ethenyl-5-methyl-2-tetrahydrofuranyl)-6-methyl-5-hepten-3-one 9837597 C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C 0 TCMID_I_7391 | TCMID_I_25758 itcm_i_29236 29237 norgalanthamine 9838394 COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1 COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1 1 TCMID_I_15741 itcm_i_29237 29238 7,3',4'-trihydroxy-3-methoxyflavone 9839293 COC1=C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O COC1=C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O 3 TCMID_I_42234 itcm_i_29238 29239 1,2,3,4,5,6,7,8-octahydro-9,10-dimethyl anthracene 9840703 C12=C(C(=C(C(=C1O)O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)O)O C12=C(C(=C(C(=C1O)O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)O)O 2 TCMID_I_41326 itcm_i_29239 29240 isotaxiresinol 9841162 COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_11729 itcm_i_29240 29241 taiwanin a 9841311 C1/C(=C\C2=CC3=C(C=C2)OCO3)/C(=C/C4=CC5=C(C=C4)OCO5)/C(=O)O1 C1/C(=C\C2=CC3=C(C=C2)OCO3)/C(=C/C4=CC5=C(C=C4)OCO5)/C(=O)O1 2 TCMID_I_20625 itcm_i_29241 29242 calealactone c 9844240 C/C/1=C/CC(=O)[C@]([C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)OC(=O)C)(C)O C/C/1=C/CC(=O)[C@]([C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)OC(=O)C)(C)O 0 TCMID_I_2958 itcm_i_29242 29243 11-keto-β-boswellic acid 9847548 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C 0 TCMID_I_36047 MOL001259 itcm_i_29243 29244 13α,14α-epoxy-3β-methoxyserratan-21β-ol 9847663 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C 0 TCMID_I_7165 itcm_i_29244 29245 lucidenic acid O 9847846 C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4C(=C)CCC(=O)O)O)C)C)O)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4C(=C)CCC(=O)O)O)C)C)O)(C)CO)O 0 TCMID_I_37152 itcm_i_29245 29246 beauveriolide iii 9848317 CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)[C@@H](C)CC)C)CC2=CC=CC=C2 CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)[C@@H](C)CC)C)CC2=CC=CC=C2 1 TCMID_I_27677 itcm_i_29246 29247 2-(non-8-one)-n-methyl-4-quinolone 9851626 CCCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1O)C CCCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1O)C 2 TCMID_I_15681 itcm_i_29247 29248 compound-k 9852086 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 TCMID_I_30434 | TCMID_I_23070 itcm_i_29248 29249 osw-1 9854230 C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O 1 TCMID_I_16254 itcm_i_29249 29250 2-nonyl-4(1h)-quinolone 9856730 CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 2 TCMID_I_26886 itcm_i_29250 29251 5α-androstane-3β,17α-diol 9857253 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 TCMID_I_1167 itcm_i_29251 29252 5β-androstan-3α,17α-diol 9857254 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 TCMID_I_1163 itcm_i_29252 29253 Pinellic acid 9858729 CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O 0 TCMID_I_33789 | TCMID_I_41078 itcm_i_29253 29254 3beta-hydroxy-androst-5-ene-17-one 9860744 C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 0 TCMID_I_31146 itcm_i_29254 29255 acanthoicacid 9861219 C[C@@]12CCC[C@@](C1CCC3C2=CC[C@](C3)(C)C=C)(C)C(=O)O C[C@@]12CCC[C@@](C1CCC3C2=CC[C@](C3)(C)C=C)(C)C(=O)O 0 TCMID_I_79 itcm_i_29255 29256 morachalcone A 9862769 CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C 2 TCMID_I_38443 MOL004881 itcm_i_29256 29257 broussoflavonol f 9866908 CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 3 TCMID_I_2635 itcm_i_29257 29258 icaride a2 9867660 COC1=CC(=CC(=C1O)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO 2 TCMID_I_31297 itcm_i_29258 29259 sarbronine b 9872478 CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C(=O)O)C)O)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5 CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C(=O)O)C)O)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5 2 TCMID_I_19342 itcm_i_29259 29260 z-ajoene 9881148 C=CCSS/C=C\CS(=O)CC=C C=CCSS/C=C\CS(=O)CC=C 0 SMIT01258 TCMID_I_23054 itcm_i_29260 29261 9-methoxycanthin-6-one 9881423 COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3 COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3 4 TCMID_I_13860 itcm_i_29261 29262 acanthol 9882419 C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@](C3)(C)C=C)C)CO C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@](C3)(C)C=C)C)CO 0 TCMID_I_83 itcm_i_29262 29263 americanin,a 9883885 C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO 2 SMIT15974 TCMID_I_27784 itcm_i_29263 29264 (s)-trans-cyclanoline 9884460 C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC 2 SMIT14684 TCMID_I_26075 itcm_i_29264 29265 2-hydroxybut-3-enylglucosinolate 9888761 C=CC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=CC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_39816 itcm_i_29265 29266 heliantriol,b2 9890381 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)CO 0 TCMID_I_29129 MOL011822 itcm_i_29266 29267 16α-hydroxytrametenolic acid 9890992 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C 0 TCMID_I_35863 itcm_i_29267 29268 nuphleine 9893099 C[C@@H]1CCC(N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CCC(N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7 C[C@@H]1CCC(N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CCC(N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7 2 TCMID_I_15863 itcm_i_29268 29269 ginsenoside,mc 9896928 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C 0 TCMID_I_29089 itcm_i_29269 29270 labdadiene 9904510 CC1(CCCC2(C1CCC(=C)C2C/C=C(\CC=O)/C=O)C)C CC1(CCCC2(C1CCC(=C)C2C/C=C(\CC=O)/C=O)C)C 0 TCMID_I_12397 itcm_i_29270 29271 tylophoridicine d 9907138 COC1=C(C=C2C(=C1)C3=C([C@@H]([C@@H]4CCCN4C3)O)C5=C2C=C(C=C5)O)OC COC1=C(C=C2C(=C1)C3=C([C@@H]([C@@H]4CCCN4C3)O)C5=C2C=C(C=C5)O)OC 3 TCMID_I_22132 | TCMID_I_22133 itcm_i_29271 29272 (±)-trans-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cy clohex-1-ene 9907899 COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC 2 TCMID_I_6281 itcm_i_29272 29273 beauveriolide i 9913349 CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2 CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2 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C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 SMIT19314 TCMID_I_31459 itcm_i_29276 29277 taraxinic acid 9921439 C/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/C(=O)O)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/C(=O)O)C(=C)C(=O)O2 0 TCMID_I_33793 itcm_i_29277 29278 bidensyneoside a2 9923364 C(CC#CC#C/C=C/CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C(CC#CC#C/C=C/CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_2360 | TCMID_I_5154 itcm_i_29278 29279 santal 9926336 COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O 3 TCMID_I_19284 itcm_i_29279 29280 hirsutanonol 9928190 C1=CC(=C(C=C1CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O C1=CC(=C(C=C1CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O 2 TCMID_I_9549 itcm_i_29280 29281 microphyllone 9928360 CC1=C[C@@H]2C3=C(C=CC(=C3[C@]4(C1)[C@]2(C(=O)C=CC4=O)CC=C(C)C)O)O CC1=C[C@@H]2C3=C(C=CC(=C3[C@]4(C1)[C@]2(C(=O)C=CC4=O)CC=C(C)C)O)O 1 TCMID_I_14836 itcm_i_29281 29282 collagen 9928521 CCCN(CC)C(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[O-] CCCN(CC)C(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[O-] 3 TCMID_I_24903 itcm_i_29282 29283 marsuposide 9932617 C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 TCMID_I_13572 itcm_i_29283 29284 β-sitosteryl ferulate 9938436 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C 1 TCMID_I_19979 | TCMID_I_25279 itcm_i_29284 29285 xanthochymol 9938674 CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C 1 TCMID_I_22743 itcm_i_29285 29286 foetidine 9940744 CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C6=CC=C(C=C6)O)O CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C6=CC=C(C=C6)O)O 5 TCMID_I_39463 itcm_i_29286 29287 (e)-4-(3,4-dihydroxyphenyl)but-3-en-2-one 9942292 CC(=O)/C=C/C1=CC(=C(C=C1)O)O CC(=O)/C=C/C1=CC(=C(C=C1)O)O 1 TCMID_I_6074 itcm_i_29287 29288 epoxybergamottin 9946625 C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C 3 TCMID_I_26513 itcm_i_29288 29289 myrigalone G 9947802 CC1=C(C=C(C(=C1O)C(=O)CCC2=CC=CC=C2)O)OC CC1=C(C=C(C(=C1O)C(=O)CCC2=CC=CC=C2)O)OC 2 TCMID_I_38019 itcm_i_29289 29290 ajuforrestin a 9949159 CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C 2 TCMID_I_25870 itcm_i_29290 29291 tufulingoside 9949818 C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O 2 SMIT18107 TCMID_I_22085 itcm_i_29291 29292 7,11-dioxo-3α-hydroxy-8,24z-tirucalladien-26-oicacid 9956997 C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_6470 itcm_i_29292 29293 (+)-2-norisotetrandrine 9960485 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC 4 TCMID_I_15755 itcm_i_29293 29294 squamotacin 9960733 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O 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CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O 1 TCMID_I_30126 itcm_i_29301 29302 furomegistine ii 9972474 COC1=C2C=COC2=NC3=C1C(OC3=O)(CC(=O)OC)OC COC1=C2C=COC2=NC3=C1C(OC3=O)(CC(=O)OC)OC 2 TCMID_I_8027 itcm_i_29302 29303 gphaliin 9972910 COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O 3 TCMID_I_8864 itcm_i_29303 29304 13-hydroxy-15-oxozoapatlin 9973911 C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)(C(=C)C5=O)O)C)OC2=O C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)(C(=C)C5=O)O)C)OC2=O 0 TCMID_I_10587 itcm_i_29304 29305 coleon u quinone 9974772 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O 0 TCMID_I_3921 itcm_i_29305 29306 12-methoxy-carnosic 9974918 CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC 1 TCMID_I_35947 itcm_i_29306 29307 adanthoflavone 9975410 COC(=O)/C=C/C1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O COC(=O)/C=C/C1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O 3 TCMID_I_1131 itcm_i_29307 29308 ludongnin a 9975782 C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O 0 TCMID_I_13060 itcm_i_29308 29309 17-acetoxymulin-11,13-dien-20-oicacid 9975806 CC1=CC[C@@]2(CC[C@]3([C@H]([C@@H]2C=C1)CC[C@@H]3C(C)C)C(=O)O)COC(=O)C CC1=CC[C@@]2(CC[C@]3([C@H]([C@@H]2C=C1)CC[C@@H]3C(C)C)C(=O)O)COC(=O)C 0 TCMID_I_261 itcm_i_29309 29310 (e)-[12]-shogaol 9975813 CCCCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_29172 itcm_i_29310 29311 xerophilusin c 9975895 CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2[C@H](C[C@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)O)C CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2[C@H](C[C@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)O)C 0 TCMID_I_22772 itcm_i_29311 29312 epinodosin 9975896 CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C 0 TCMID_I_6974 itcm_i_29312 29313 ohioensin b 9976521 C1[C@H]2[C@@H]3[C@H](C4=C(C(=CC=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 C1[C@H]2[C@@H]3[C@H](C4=C(C(=CC=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 3 TCMID_I_16010 itcm_i_29313 29314 neoolivil 9976812 COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OC)CO)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OC)CO)CO)O 2 TCMID_I_15431 itcm_i_29314 29315 acutuminine 9977155 CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC 0 TCMID_I_604 itcm_i_29315 29316 theraphin c 9977572 CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)C)O)O CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)C)O)O 2 TCMID_I_21299 itcm_i_29316 29317 ohioensin d 9978441 COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=C(C=C5)O)O)OC6=CC=CC=C46)C(=C1)O COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=C(C=C5)O)O)OC6=CC=CC=C46)C(=C1)O 3 TCMID_I_16012 itcm_i_29317 29318 5-epi-vibsanin h 9980260 CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)O)CO)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)O)CO)CC(=O)C)C 0 TCMID_I_7035 itcm_i_29318 29319 ericine b 9980261 CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)C=O CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)C=O 0 TCMID_I_7261 itcm_i_29319 29320 meso-2,3-bis(3,4,5-trimethoxybenzyl)-1,4-butanediol 9981189 COC1=CC(=CC(=C1OC)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)OC)OC)CO COC1=CC(=CC(=C1OC)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)OC)OC)CO 2 TCMID_I_13794 itcm_i_29320 29321 rocymosin a 9982058 C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O 2 TCMID_I_18879 itcm_i_29321 29322 12-o-benzoylisolineolone 9982084 CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O CC(=O)[C@@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O 1 TCMID_I_2246 itcm_i_29322 29323 mallotophilippen d 9983046 CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)/C)C 2 TCMID_I_13429 itcm_i_29323 29324 16-oxoalisol,a 9983614 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O 0 TCMID_I_27997 itcm_i_29324 29325 gaultheroside a 9985078 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O 2 TCMID_I_8241 itcm_i_29325 29326 blepharocalyxin d 9985898 C1[C@@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@@H]1/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O C1[C@@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@@H]1/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O 4 TCMID_I_2499 itcm_i_29326 29327 annomolin 9985971 CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H]([C@@H](CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H]([C@@H](CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_1303 itcm_i_29327 29328 derriscanoside b 9986123 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)OC)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)OC)O)O)O)O)O)O 3 TCMID_I_5227 itcm_i_29328 29329 yadanzioside d 9986672 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18248 TCMID_I_22847 itcm_i_29329 29330 juncenolided 9986760 C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\COC)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_11949 itcm_i_29330 29331 alpha-amyrin linoleate 9987141 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C 0 TCMID_I_30584 itcm_i_29331 29332 taxchinin b 9987911 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 2 TCMID_I_20755 itcm_i_29332 29333 blepharocalyxin e 9988230 COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O 6 TCMID_I_2500 itcm_i_29333 29334 tenuifoliose n 9989098 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C 3 TCMID_I_20936 itcm_i_29334 29335 Aluminium oxide 9989226 [O-2].[O-2].[O-2].[Al+3].[Al+3] [O-2].[O-2].[O-2].[Al+3].[Al+3] 0 TCMID_I_33799 itcm_i_29335 29336 crocusatin b 9989926 CC1=C(C[C@@H](CC1(C)C)O)C(=O)O CC1=C(C[C@@H](CC1(C)C)O)C(=O)O 0 TCMID_I_4253 itcm_i_29336 29337 (6r,7r)-caryophyllene oxide 9991037 C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 C[C@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2 0 TCMID_I_3243 | TCMID_I_28335 | TCMID_I_28485 itcm_i_29337 29338 canthin-6-one 3-n-oxide 9991699 C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] 4 TCMID_I_3098 itcm_i_29338 29339 5e,10(14)-germacradien-1β,4β-diol 9991811 CC(C)[C@@H]\1CCC(=C)[C@@H](CC[C@](/C=C1)(C)O)O CC(C)[C@@H]\1CCC(=C)[C@@H](CC[C@](/C=C1)(C)O)O 0 TCMID_I_8334 itcm_i_29339 29340 1,5,8-trihydroxy-3-methoxy xanthones 9992645 CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O 3 TCMID_I_43026 | TCMID_I_21794 itcm_i_29340 29341 (+-)-khellactone 9992853 CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C 2 TCMID_I_26539 itcm_i_29341 29342 8-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2h-1-benzopyran-6-ol 9993496 CC(=CCCC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C)C CC(=CCCC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C)C 1 TCMID_I_14020 itcm_i_29342 29343 1β,13,14-trihydroxy-8,11,13-podocarpatrien-7-one 9994384 C[C@]12[C@@H](CCC([C@@H]1CC(=O)C3=C2C=CC(=C3O)O)(C)C)O C[C@]12[C@@H](CCC([C@@H]1CC(=O)C3=C2C=CC(=C3O)O)(C)C)O 1 TCMID_I_21823 itcm_i_29343 29344 acerogenin k 9994854 C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(C1)O)O C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(C1)O)O 2 TCMID_I_101 itcm_i_29344 29345 trans-n-caffeoyltyramine 9994897 C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O 2 TCMID_I_28038 | TCMID_I_39678 itcm_i_29345 29346 totaradiol 9995105 CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O 1 TCMID_I_21458 itcm_i_29346 29347 crotohalimaneicacid 9995912 C[C@@H]1CCC2=C([C@@]1(C)CCC3=COC=C3)CCC[C@@]2(C)C(=O)O C[C@@H]1CCC2=C([C@@]1(C)CCC3=COC=C3)CCC[C@@]2(C)C(=O)O 1 TCMID_I_4267 itcm_i_29347 29348 sulfoorientalol d 9996020 CC(C)[C@@]12CC[C@@](O1)(C3CC[C@@](C3[C@H]2O)(C)S(=O)(=O)O)C CC(C)[C@@]12CC[C@@](O1)(C3CC[C@@](C3[C@H]2O)(C)S(=O)(=O)O)C 0 SMIT17829 TCMID_I_20459 itcm_i_29348 29349 bidwillon c 9996115 CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)C CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)C 3 TCMID_I_2365 itcm_i_29349 29350 9'-oxopodopyrone 9996250 CCC(=O)CCCCCCCCC1=C(C(=O)C(=C(O1)OC)C)C CCC(=O)CCCCCCCCC1=C(C(=O)C(=C(O1)OC)C)C 1 TCMID_I_16397 itcm_i_29350 29351 neoechinulin A 9996305 C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1 C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1 2 TCMID_I_33800 itcm_i_29351 29352 isojacareubin 9996463 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O)O)C 3 TCMID_I_27910 itcm_i_29352 29353 ophiopogonone a 9996586 CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O 2 TCMID_I_16126 itcm_i_29353 29354 calycosin c 9996710 COC1=CC(=C2C(=C1)OC(=C2C=O)C3=C(C(=C(C=C3)O)O)OC)O COC1=CC(=C2C(=C1)OC(=C2C=O)C3=C(C(=C(C=C3)O)O)OC)O 3 TCMID_I_3007 itcm_i_29354 29355 (2r)-5-hydroxy-7,2',3'-trimethoxyflavanone 9996718 COC1=CC=CC(=C1OC)[C@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC=CC(=C1OC)[C@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O 2 TCMID_I_10788 itcm_i_29355 29356 10α,13α-dihydroxy-9α-methyl-15-oxo-20-nor-kauran-19-oicacid γ-lactone 9996879 C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@]5(CCC[C@]4([C@]2(CC[C@@]1(C3)O)C)OC5=O)C C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@]5(CCC[C@]4([C@]2(CC[C@@]1(C3)O)C)OC5=O)C 0 TCMID_I_6041 itcm_i_29356 29357 ballotenicacid 9997028 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3CCOC3=O)CCC=C2C(=O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3CCOC3=O)CCC=C2C(=O)O)C 0 TCMID_I_2132 itcm_i_29357 29358 (2s)-5,2'-dihydroxy-7,4',5'-trimethoxyflavanone 9997719 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3O)OC)OC)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3O)OC)OC)O 2 TCMID_I_6158 itcm_i_29358 29359 3β-o-(2-methylbutyryl)moroccolide a 9997743 CCC(C)C(=O)O[C@H]1[C@H]2C3=C(CC[C@@H]4[C@H]([C@H]3[C@@]1(O2)C)OC(=O)C4=C)C CCC(C)C(=O)O[C@H]1[C@H]2C3=C(CC[C@@H]4[C@H]([C@H]3[C@@]1(O2)C)OC(=O)C4=C)C 0 TCMID_I_14188 itcm_i_29359 29360 neo-chlorogenic,acid 9998242 C1[C@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1[C@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 TCMID_I_29680 itcm_i_29360 29361 (?)-epicatechin 4-(2-hydroxyethyl)thio ether 9998967 C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O)O)O C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O)O)O 2 TCMID_I_6865 itcm_i_29361 29362 calocedrin 9999082 C1OC2=C(O1)C=C(C=C2)C[C@H]\3[C@@H](OC(=O)/C3=C/C4=CC5=C(C=C4)OCO5)O C1OC2=C(O1)C=C(C=C2)C[C@H]\3[C@@H](OC(=O)/C3=C/C4=CC5=C(C=C4)OCO5)O 2 TCMID_I_2983 itcm_i_29362 29363 pellucidin a 10000325 COC1=CC(=C(C=C1C2CCC2C3=CC(=C(C=C3OC)OC)OC)OC)OC COC1=CC(=C(C=C1C2CCC2C3=CC(=C(C=C3OC)OC)OC)OC)OC 2 TCMID_I_16779 itcm_i_29363 29364 3β-angeloyloxy-8β,10β-dihydroxy-6β-methoxyeremophilenolide 10000713 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C[C@]3(C(=C(C(=O)O3)C)[C@H]([C@@]2([C@H]1C)C)OC)O)O C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C[C@]3(C(=C(C(=O)O3)C)[C@H]([C@@]2([C@H]1C)C)OC)O)O 0 TCMID_I_1217 itcm_i_29364 29365 graminones B 10001150 COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O 2 TCMID_I_32317 itcm_i_29365 29366 lupalbigenin 10001388 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C 3 TCMID_I_13081 itcm_i_29366 29367 kanzonol y 10001604 CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@@H](CC2=CC(=C(C=C2)O)CC=C(C)C)O)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@@H](CC2=CC(=C(C=C2)O)CC=C(C)C)O)C 2 TCMID_I_12151 MOL004816 itcm_i_29367 29368 cycloprotobuxine c1 10001751 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)N(C)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)N(C)C 0 TCMID_I_4531 itcm_i_29368 29369 isorobustaside a 10002084 C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O 2 TCMID_I_11679 itcm_i_29369 29370 canthoside c 10003020 COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O 1 TCMID_I_3101 itcm_i_29370 29371 primulagenin a 10004345 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O 0 TCMID_I_17844 itcm_i_29371 29372 zhankuicacid a 10004842 C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C 0 TCMID_I_22974 itcm_i_29372 29373 rhicanthin q 10005113 CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC 3 TCMID_I_18763 itcm_i_29373 29374 11-deoxyalisol a 10005131 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2CCC3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2CCC3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C 0 SMIT14990 TCMID_I_5150 itcm_i_29374 29375 cassigarol g 10005549 C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O 4 TCMID_I_3291 itcm_i_29375 29376 pogosterol 10005813 C[C@H]1C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)CC5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16C[C@@]([C@](O6)(C)O)(C(C)C)O C[C@H]1C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)CC5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16C[C@@]([C@](O6)(C)O)(C(C)C)O 0 TCMID_I_17586 itcm_i_29376 29377 paleatin b 10006248 COC1=CC(=CC(=C1O)O)C(CC2=CC(=CC=C2)OC3=C(C=CC=C3O)CCC4=CC=C(C=C4)O)OC COC1=CC(=CC(=C1O)O)C(CC2=CC(=CC=C2)OC3=C(C=CC=C3O)CCC4=CC=C(C=C4)O)OC 4 TCMID_I_16529 itcm_i_29377 29378 calodenin b 10007020 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C3=C2OC(=C3C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C3=C2OC(=C3C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O)O 5 TCMID_I_2985 itcm_i_29378 29379 gelsemiol 6'-trans-caffeoyl-1-glucoside 10007022 C[C@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)[C@@H](C(=O)O2)CO C[C@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)[C@@H](C(=O)O2)CO 1 TCMID_I_8258 itcm_i_29379 29380 celahin c 10007243 C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C 1 TCMID_I_3359 itcm_i_29380 29381 anticancer flavonoid pmv70p691-018 10007411 C1=CC(=C(C=C1/C(=C\2/OC3=C(C2=O)C=CC(=C3)O)/C(=C/4\OC5=C(C4=O)C=CC(=C5)O)/C6=CC(=C(C=C6)O)O)O)O C1=CC(=C(C=C1/C(=C\2/OC3=C(C2=O)C=CC(=C3)O)/C(=C/4\OC5=C(C4=O)C=CC(=C5)O)/C6=CC(=C(C=C6)O)O)O)O 4 TCMID_I_1400 itcm_i_29381 29382 pubescene c 10007470 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O 1 TCMID_I_18158 itcm_i_29382 29383 morinol b 10008077 COC1=C(C=C(C=C1)/C=C/C[C@@H]2C[C@H](CO[C@H]2C3=CC(=C(C=C3)OC)OC)C(C4=CC(=C(C=C4)OC)OC)O)OC 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O 2 TCMID_I_22402 itcm_i_29386 29387 aesculitannin b 10010849 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 6 TCMID_I_666 itcm_i_29387 29388 eclalbasaponins Ⅰ 10010897 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OS(=O)(=O)O 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COC1=CC(=C2C(=C1)OC(=CC2=O)CO)O COC1=CC(=C2C(=C1)OC(=CC2=O)CO)O 2 TCMID_I_19500 | TCMID_I_29231 itcm_i_29391 29392 arctinone-b 10014817 CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C 2 TCMID_I_28608 itcm_i_29392 29393 criasiaticidine a 10015025 C1=CC2=C3C(=C1)C4=CC(=C(C=C4C(=O)N3C=C2)O)O C1=CC2=C3C(=C1)C4=CC(=C(C=C4C(=O)N3C=C2)O)O 4 TCMID_I_4234 itcm_i_29393 29394 (1s*)-minwanenone 10015667 C[C@@H]1[C@H]2C[C@@]3(CC(=O)O2)[C@@H](C(=O)C=C3[C@]1(C)CO)C C[C@@H]1[C@H]2C[C@@]3(CC(=O)O2)[C@@H](C(=O)C=C3[C@]1(C)CO)C 0 TCMID_I_14868 itcm_i_29394 29395 gloeophyllol d 10015769 CC1=C2CC(C(C2=C(C(=C1CCO)C)O)(C)O)(C)O CC1=C2CC(C(C2=C(C(=C1CCO)C)O)(C)O)(C)O 1 TCMID_I_8578 itcm_i_29395 29396 (?)-cissaglaberrimine 10016564 C1CNC2CC3=CC=CC=C3C4=C5C(=C(C1=C24)O)OCO5 C1CNC2CC3=CC=CC=C3C4=C5C(=C(C1=C24)O)OCO5 2 TCMID_I_3746 itcm_i_29396 29397 citrusinine ii 10016895 CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)O)OC CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)O)OC 3 TCMID_I_3778 itcm_i_29397 29398 celaphanol a 10016968 C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C 1 TCMID_I_3362 itcm_i_29398 29399 (?)-amarbellisine 10017737 COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5 COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5 1 TCMID_I_1016 itcm_i_29399 29400 Isonotholaenic acid 10017784 COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)OC)C(=O)O COC1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)OC)C(=O)O 2 TCMID_I_35803 itcm_i_29400 29401 sulfoorientalol a 10017818 CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)S(=O)(=O)O)[C@](CC1)(C)O CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)S(=O)(=O)O)[C@](CC1)(C)O 0 SMIT17826 TCMID_I_20456 itcm_i_29401 29402 tournefolicacid b 10018390 C1=CC2=C(C=CC(=C2OC3=CC(=C(C=C31)O)O)O)/C=C/C(=O)O C1=CC2=C(C=CC(=C2OC3=CC(=C(C=C31)O)O)O)/C=C/C(=O)O 2 TCMID_I_21463 itcm_i_29402 29403 7,8-seco-para-ferruginone 10018666 CC(C)C1=CC(=O)C(=CC1=O)[C@]2(CCCC([C@@H]2CC=O)(C)C)C CC(C)C1=CC(=O)C(=CC1=O)[C@]2(CCCC([C@@H]2CC=O)(C)C)C 0 TCMID_I_19599 itcm_i_29403 29404 mulinolicacid 10018937 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@H]2C=C[C@](CC3)(C)O)C)C(=O)O CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@H]2C=C[C@](CC3)(C)O)C)C(=O)O 0 TCMID_I_15054 itcm_i_29404 29405 (?)-spectaline 10019240 C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O 0 TCMID_I_20125 itcm_i_29405 29406 latinone 10021410 COC1=CC(=O)C2=C(C1=O)C3=CC(=C(C=C3C(=C2)C4=CC=CC=C4)O)OC COC1=CC(=O)C2=C(C1=O)C3=CC(=C(C=C3C(=C2)C4=CC=CC=C4)O)OC 3 TCMID_I_12554 itcm_i_29406 29407 chaetoquadrin b 10021417 C[C@H]1C[C@@H](C[C@]2(O1)[C@@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O C[C@H]1C[C@@H](C[C@]2(O1)[C@@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O 2 TCMID_I_3441 itcm_i_29407 29408 angelol b 10022392 C/C=C(\C)/C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O C/C=C(\C)/C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O 2 TCMID_I_27130 itcm_i_29408 29409 (7'r)-7'-hydroxylariciresinol 10022393 COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O)CO)O 2 TCMID_I_10313 itcm_i_29409 29410 uncinoside a 10022766 CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 2 TCMID_I_22199 itcm_i_29410 29411 woorenogenin 10024043 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO 2 TCMID_I_22710 itcm_i_29411 29412 rabdokaurin d 10024309 CC(=O)O[C@H]1CC[C@]([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO)(C)CO CC(=O)O[C@H]1CC[C@]([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO)(C)CO 0 TCMID_I_18454 itcm_i_29412 29413 nymphone 10024919 COC1=CC(=CC(=C1OC)OC)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1OC)OC)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC4=C(C=C3)OCO4 2 TCMID_I_15870 itcm_i_29413 29414 dammar-20(21),24-diene-3β,6α,12β-triol 10027199 CC(=CCC[C@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@]3([C@@]2(C[C@@H]1O)C)C)(C)C)C)O)C CC(=CCC[C@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@]3([C@@]2(C[C@@H]1O)C)C)(C)C)C)O)C 0 TCMID_I_4616 itcm_i_29414 29415 casearinone a 10027962 C[C@H]1CC(=O)[C@]23[C@H](C[C@@H](C[C@@H]2[C@@]1(C)C/C=C(\C)/C=C)OC(=O)C)[C@@H](O[C@@H]3OC(=O)C)OC(=O)C C[C@H]1CC(=O)[C@]23[C@H](C[C@@H](C[C@@H]2[C@@]1(C)C/C=C(\C)/C=C)OC(=O)C)[C@@H](O[C@@H]3OC(=O)C)OC(=O)C 0 TCMID_I_3272 itcm_i_29415 29416 littorachalcone 10029455 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O 4 TCMID_I_12928 itcm_i_29416 29417 2-[4,5-dimethoxy-2-(3-phenyl-trans-allyloxy)benzyl]-5-hydroxy-6-methoxy-3-phenylbenzo-furan 10029721 COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OC/C=C/C5=CC=CC=C5)OC COC1=C(C=C(C(=C1)CC2=C(C3=CC(=C(C=C3O2)OC)O)C4=CC=CC=C4)OC/C=C/C5=CC=CC=C5)OC 5 TCMID_I_6275 itcm_i_29417 29418 8-o-z-p-methoxycinmoylharpagide 10029768 C[C@@]1(C[C@H]([C@]2([C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC C[C@@]1(C[C@H]([C@]2([C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC 1 TCMID_I_13884 | TCMID_I_14252 itcm_i_29418 29419 ergosinine 10030389 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7243 itcm_i_29419 29420 isobrasiliensophyllicacid a 10030713 C[C@H]1[C@@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C C[C@H]1[C@@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C 1 TCMID_I_11259 itcm_i_29420 29421 dendronobiloside a 10030799 CC(C)[C@H]1CC[C@@]2([C@H](CC[C@@H]2[C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(C)[C@H]1CC[C@@]2([C@H](CC[C@@H]2[C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 0 TCMID_I_5119 | TCMID_I_38660 | TCMID_I_38671 itcm_i_29421 29422 bruceajavanin,a 10030889 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C 0 TCMID_I_28385 itcm_i_29422 29423 orthosiphol m 10030927 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C 1 TCMID_I_16220 itcm_i_29423 29424 JusticidinosideA 10030964 COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC)C4=CC5=C(C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO5)OC COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC)C4=CC5=C(C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO5)OC 3 TCMID_I_32320 itcm_i_29424 29425 cerberin 10031063 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O 0 SMIT14621 TCMID_I_3416 itcm_i_29425 29426 (?)-lyoniresinol-3α-o-β-d-glucopyranoside 10031185 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_13246 itcm_i_29426 29427 bis-7,7'-dehydro-8,8'-dimethoxyanoine 10031219 COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1 COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1 6 TCMID_I_41081 itcm_i_29427 29428 chrysoeriol-7-apio-glucoside 10031394 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O 3 TCMID_I_3604 itcm_i_29428 29429 woorenoside v 10031791 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O 2 TCMID_I_22715 itcm_i_29429 29430 montalicin j 10031872 CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 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CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20857 | TCMID_I_25208 itcm_i_29433 29434 2''-o-acetyl-3'-o-methylrutin 10032376 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O 3 TCMID_I_466 | TCMID_I_27206 itcm_i_29434 29435 orthosiphol o 10032464 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_16222 itcm_i_29435 29436 cathayanon b 10032722 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O 4 TCMID_I_3325 itcm_i_29436 29437 taxchinin i 10032887 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O 2 TCMID_I_20760 | TCMID_I_31961 itcm_i_29437 29438 cantalasaponin 1 10033154 C[C@H]1C2C(CC3[C@@]2(CCC4C3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@]18C(CC(CO8)C)O C[C@H]1C2C(CC3[C@@]2(CCC4C3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@]18C(CC(CO8)C)O 0 TCMID_I_3090 itcm_i_29438 29439 pseudostellarin e 10033610 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5 1 TCMID_I_27649 itcm_i_29439 29440 vanicoside b 10033855 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O 4 TCMID_I_22314 itcm_i_29440 29441 opuntiol 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pectinolide a 10041041 CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C 0 TCMID_I_16735 itcm_i_29448 29449 triptoquinone D 10041465 CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C 0 TCMID_I_35350 itcm_i_29449 29450 hedychilactone a 10041596 C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2C/C=C/3\CCOC3=O)O)(C)C C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2C/C=C/3\CCOC3=O)O)(C)C 0 TCMID_I_9277 itcm_i_29450 29451 phytocassane c 10041597 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](C[C@@H](C3(C)C)O)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](C[C@@H](C3(C)C)O)O)C 0 TCMID_I_17245 itcm_i_29451 29452 buergeriside c1 10041914 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)OC C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)OC 1 TCMID_I_2712 itcm_i_29452 29453 2-o-methylatromentin 10042744 COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O 2 TCMID_I_14143 itcm_i_29453 29454 hedychiol b 8,9-diacetate 10042769 CC(=C[C@H]([C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)C)OC(=O)C)C CC(=C[C@H]([C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)C)OC(=O)C)C 0 TCMID_I_9281 itcm_i_29454 29455 tournefolicacid b ethyl ester 10042848 CCOC(=O)/C=C/C1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)O)O)O CCOC(=O)/C=C/C1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)O)O)O 2 TCMID_I_21464 itcm_i_29455 29456 pendulamine a 10042936 COC1=C(C(=C2C(=C1)C[C@H]3C4=C(CCN3C2=O)C=C(C=C4)O)OC)O COC1=C(C(=C2C(=C1)C[C@H]3C4=C(CCN3C2=O)C=C(C=C4)O)OC)O 2 TCMID_I_16787 itcm_i_29456 29457 (+ )-predicentrine 10042942 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O 2 TCMID_I_35575 itcm_i_29457 29458 1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone 10042990 CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C 3 TCMID_I_21767 itcm_i_29458 29459 negundin a 10043572 COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC 3 TCMID_I_15314 itcm_i_29459 29460 cnidicin 10043694 CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)C CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)C 3 TCMID_I_28337 itcm_i_29460 29461 5,3'-dihydroxy-4'-methoxy-7-methoxycarbonyl-flavonol 10043920 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)C(=O)OC)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)C(=O)OC)O)O)O 3 TCMID_I_5986 itcm_i_29461 29462 romucosine d 10044587 COC1=CC2=C(C[C@H]3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1 COC1=CC2=C(C[C@H]3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1 2 TCMID_I_18889 itcm_i_29462 29463 (-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin 10044788 COC1=C(C=C(C=C1)C[C@H]2COC([C@@H]2CC3=CC4=C(C=C3)OCO4)O)OC COC1=C(C=C(C=C1)C[C@H]2COC([C@@H]2CC3=CC4=C(C=C3)OCO4)O)OC 2 TCMID_I_26868 itcm_i_29463 29464 vaccihein a 10045178 COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O 2 TCMID_I_22290 itcm_i_29464 29465 disparpropylinol b 10045800 CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O 2 TCMID_I_6515 itcm_i_29465 29466 enderianin l 10045915 CC(=O)O[C@@H]1CCC([C@@H]2[C@@]13CO[C@](C2)([C@]45[C@H]3CC[C@](C4)(C(=C)C5=O)O)O)(C)C CC(=O)O[C@@H]1CCC([C@@H]2[C@@]13CO[C@](C2)([C@]45[C@H]3CC[C@](C4)(C(=C)C5=O)O)O)(C)C 0 TCMID_I_6789 itcm_i_29466 29467 kanzonol x 10046166 CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2)O)C CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2)O)C 2 TCMID_I_12150 itcm_i_29467 29468 3-oxo-20s,21-epoxyresibufogenin 10046426 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C67C=CC(=O)OC6O7)C C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C67C=CC(=O)OC6O7)C 0 TCMID_I_16318 itcm_i_29468 29469 2,3-dihydro-7-methoxy-2s*,3r*-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(e)-pentenyl]-furo[3,2-c]coumarin 10047038 C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_5668 itcm_i_29469 29470 aculeatin d 10047654 CCCCCCCCCCCCC[C@@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O CCCCCCCCCCCCC[C@@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O 0 TCMID_I_589 itcm_i_29470 29471 macarangin 10047854 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C 3 TCMID_I_32321 itcm_i_29471 29472 disparinol b 10047855 CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_6513 itcm_i_29472 29473 (5 ar,6r,9r,9 ar)-4-cinmoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran 10047873 CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O 2 TCMID_I_3702 | TCMID_I_30785 itcm_i_29473 29474 mangostanol 10048103 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(C)C)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(C)C)O)O)OC)C 3 TCMID_I_13479 itcm_i_29474 29475 imberbicacid 10050505 C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H](C[C@@H](C5(C)C)O)O)C)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H](C[C@@H](C5(C)C)O)O)C)C)(C)C(=O)O 0 TCMID_I_10993 itcm_i_29475 29476 mallotophilippen c 10050581 CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C 2 TCMID_I_13428 itcm_i_29476 29477 camelliagenin b 10051197 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C=O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C=O)O 0 TCMID_I_3031 itcm_i_29477 29478 camelliagenin c 10051276 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)CO)O 0 TCMID_I_3032 itcm_i_29478 29479 2-[4,5-dimethoxy-5-(3-phenyl-trans-allyl)cyclo-hexa-3,6-dien-2-on-1-ylmethyl]-5-hydroxy-6-methoxy-3-phenylbenzofuran 10052458 COC1=CC(=O)C(=CC1(C/C=C/C2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5 COC1=CC(=O)C(=CC1(C/C=C/C2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5 4 TCMID_I_6274 itcm_i_29479 29480 4-dicaffeoylquinic acid methyl ester 10052718 COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_37454 itcm_i_29480 29481 3-o-(caffeoyl)-rosmarinic,acid 10052949 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O 3 TCMID_I_30511 itcm_i_29481 29482 taxumairol b 10053709 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_20806 itcm_i_29482 29483 3β-o-(2'-o-acetyl-α-l-thevetosyl)-14β-hy-droxy-7-en-5β-card-20(22)-enolide 10053853 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4=CC[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4=CC[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O 0 TCMID_I_526 itcm_i_29483 29484 (+)-guatteboline 10053935 COC1=C2C=C3[C@@H](CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)OC)OC)C=C5)NCCC3=C1 COC1=C2C=C3[C@@H](CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)OC)OC)C=C5)NCCC3=C1 4 TCMID_I_9071 itcm_i_29484 29485 (22s)-cholest-5-ene-3α,11α,16β,22-tetrol 16-o-α-l-rhamnopyranoside 10053987 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)O)O)O 0 TCMID_I_3583 itcm_i_29485 29486 bis-7,7'-dehydro-10,10'-dimethoxyanoine 10054040 COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1 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C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O 0 TCMID_I_3341 itcm_i_29490 29491 myrciacitrin iv 10054688 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O 3 TCMID_I_15142 itcm_i_29491 29492 orthosiphol x 10054823 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)O)O)O)C([C@@H]1OC(=O)C4=CC=CC=C4)(C)C)C)OC(=O)C5=CC=CC=C5 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)O)O)O)C([C@@H]1OC(=O)C4=CC=CC=C4)(C)C)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_16228 itcm_i_29492 29493 orthosiphol k 10054824 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)O)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)O)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_16218 itcm_i_29493 29494 rollimusin 10054892 CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC(CCCCCCCC3=CC(OC3=O)C)O)O)O)O CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC(CCCCCCCC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_18883 itcm_i_29494 29495 lugrandoside 10054909 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O 2 TCMID_I_36406 itcm_i_29495 29496 taxinine b 10055179 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_20784 itcm_i_29496 29497 neoorthosiphol a 10055454 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_15434 itcm_i_29497 29498 brisbagenin-1-o-[o-α-l-rhamnopyranosyl-(1→3)-4-o-acetyl-α-l-arabinopyranoside] 10055871 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)C)OC1 0 TCMID_I_2613 itcm_i_29498 29499 saundersioside h 10056472 C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)CO)O)C=C(C)C C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)CO)O)C=C(C)C 1 TCMID_I_19398 itcm_i_29499 29500 tenuifoliose p 10057251 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 3 TCMID_I_20938 itcm_i_29500 29501 senegose n 10057265 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C\C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C\C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 3 TCMID_I_19713 itcm_i_29501 29502 onjisaponin g 10057331 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC 1 SMIT17000 TCMID_I_16097 itcm_i_29502 29503 leucanthemitol 10057625 C1=C[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O C1=C[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O 0 TCMID_I_12707 itcm_i_29503 29504 β-dictyopterol 10059334 CC(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C CC(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C 0 TCMID_I_5456 itcm_i_29504 29505 canodine 10059898 C[C@@H]1CC[C@H](CC2=C1C=CC(=N2)C)C(C)(C)O C[C@@H]1CC[C@H](CC2=C1C=CC(=N2)C)C(C)(C)O 1 TCMID_I_3060 itcm_i_29505 29506 (4s)-2,6,10-bisabolatrien-4-ol-1-one 10059937 CC1=CC(=O)/C(=C(\C)/CCC=C(C)C)/C[C@@H]1O CC1=CC(=O)/C(=C(\C)/CCC=C(C)C)/C[C@@H]1O 0 TCMID_I_2410 itcm_i_29506 29507 1,2,5-trihydroxyxanthone 10060362 C1=CC2=C(C(=C1)O)OC3=C(C2=O)C(=C(C=C3)O)O C1=CC2=C(C(=C1)O)OC3=C(C2=O)C(=C(C=C3)O)O 3 TCMID_I_29840 itcm_i_29507 29508 septuplinolide 10060674 C[C@]12CCC[C@@]([C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)(C)O C[C@]12CCC[C@@]([C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)(C)O 0 TCMID_I_19739 itcm_i_29508 29509 liguloxidol acetate 10062218 C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)OC(=O)C)C(O3)(C)C C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)OC(=O)C)C(O3)(C)C 0 TCMID_I_12810 itcm_i_29509 29510 marcanine d 10062464 CC1=C(C(=O)NC2=C1C(=O)C3=C(C2=O)C=CC=C3O)OC CC1=C(C(=O)NC2=C1C(=O)C3=C(C2=O)C=CC=C3O)OC 2 TCMID_I_13542 itcm_i_29510 29511 2-undecyl-4(1h)-quinolone 10063343 CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 2 TCMID_I_26885 itcm_i_29511 29512 neolitsine 10064778 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3 2 TCMID_I_15422 itcm_i_29512 29513 6,8-di-c-methylluteolin 7-methyl ether 10065066 CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O 3 TCMID_I_6365 itcm_i_29513 29514 psorothamnone a 10065574 CC1=C2C(=C3C(=C(C4=CC=CC=C4O3)C(=O)C)O2)C(=O)C(C1=O)(C)C CC1=C2C(=C3C(=C(C4=CC=CC=C4O3)C(=O)C)O2)C(=O)C(C1=O)(C)C 2 TCMID_I_18078 itcm_i_29514 29515 pendulamine b 10065787 COC1=C(C(=C2C(=C1)C=C3C4=C(CCN3C2=O)C=C(C=C4)O)OC)O COC1=C(C(=C2C(=C1)C=C3C4=C(CCN3C2=O)C=C(C=C4)O)OC)O 3 TCMID_I_16788 itcm_i_29515 29516 excisanin h 10066342 CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@]4(OC3)O)C(=C)C5=O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@]4(OC3)O)C(=C)C5=O)O)O)C 0 TCMID_I_7680 itcm_i_29516 29517 methyl 2-(1'β-geranyl-5'β-hydroxy-4'β-methoxy-2'-oxocyclohexyl)acetate 10066611 CC(=CCC/C(=C/C[C@@]1(C[C@@H]([C@@H](CC1=O)OC)O)CC(=O)OC)/C)C CC(=CCC/C(=C/C[C@@]1(C[C@@H]([C@@H](CC1=O)OC)O)CC(=O)OC)/C)C 0 TCMID_I_14453 itcm_i_29517 29518 prenylcitpressine 10066776 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2C)C(=C(C=C3)O)OC)C 3 TCMID_I_17815 itcm_i_29518 29519 (-)-nectandrin a 10066965 CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 2 TCMID_I_25439 itcm_i_29519 29520 1- hydroxy- 7- hydroxymethyl- 1,4a,5,7a- tetrahydrocyclopenta［c］pyran- 4- carb Aldehyde 10067054 C[C@@]1(CCC2C1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@@]1(CCC2C1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_43007 itcm_i_29520 29521 6α-hydroxyeurycomalactone 10067332 C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H]([C@H](C(=O)[C@]3([C@H]1C(=O)O2)C)O)C(=CC(=O)[C@H]4O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H]([C@H](C(=O)[C@]3([C@H]1C(=O)O2)C)O)C(=CC(=O)[C@H]4O)C)C)O 0 TCMID_I_10114 itcm_i_29521 29522 riccardin c 10070992 C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O 4 TCMID_I_18824 itcm_i_29522 29523 javanicolide,b 10071101 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5O)C)O)O)C)O CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5O)C)O)O)C)O 0 TCMID_I_28934 itcm_i_29523 29524 vismiaguianone e 10071240 CC(=CCC1=C(C2=C(C(=C1O)C(=O)C3=CC=CC=C3)OC(=O)CC2C4=CC=CC=C4)O)C CC(=CCC1=C(C2=C(C(=C1O)C(=O)C3=CC=CC=C3)OC(=O)CC2C4=CC=CC=C4)O)C 3 TCMID_I_22533 itcm_i_29524 29525 sulfuretin glucoside 10071442 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 TCMID_I_20466 itcm_i_29525 29526 plagiochin a 10073430 COC1=C(C=C2C(=C1)CCC3=CC=C(C=C3)OC4=CC(=CC(=C4O)O)CCC5=C2C=CC(=C5)O)O COC1=C(C=C2C(=C1)CCC3=CC=C(C=C3)OC4=CC(=CC(=C4O)O)CCC5=C2C=CC(=C5)O)O 4 TCMID_I_17486 itcm_i_29526 29527 guangsangon l 10073682 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)C=O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)C=O)O)O 3 TCMID_I_9063 itcm_i_29527 29528 scroside d 10073778 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 1 TCMID_I_19558 itcm_i_29528 29529 11-deoxyalisol,c 10074158 C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C=C[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C=C[C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C 0 TCMID_I_27767 itcm_i_29529 29530 2alpha,3alpha,19alpha,23-tetrahydroxyurs-12en-28oic,acid 10074870 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_28008 itcm_i_29530 29531 buergeriside a1 10075559 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)/C=C/C3=CC=C(C=C3)OC C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)/C=C/C3=CC=C(C=C3)OC 2 TCMID_I_2709 itcm_i_29531 29532 astin e 10076232 CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2[C@@H](CC=C2Cl)C(=O)N1)[C@H](C)O)C3=CC=CC=C3)CO CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2[C@@H](CC=C2Cl)C(=O)N1)[C@H](C)O)C3=CC=CC=C3)CO 1 TCMID_I_1933 itcm_i_29532 29533 dihydrobruceajavanin,a 10076750 CC(=O)O[C@@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C 0 TCMID_I_29645 itcm_i_29533 29534 rhaponticin 6''-o-gallate 10076782 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 3 TCMID_I_18732 | TCMID_I_21771 itcm_i_29534 29535 orthosiphol g 10076785 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)O)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C4=CC=CC=C4 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)O)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_16214 itcm_i_29535 29536 xylomaticin 10077684 CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_22800 itcm_i_29536 29537 lapathoside d 10077800 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O 2 TCMID_I_12503 itcm_i_29537 29538 eclalbasaponin xiii 10078117 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5(C4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5(C4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O 0 SMIT15221 TCMID_I_6703 itcm_i_29538 29539 pseudostellarin b 10078303 CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4 CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4 1 TCMID_I_18051 itcm_i_29539 29540 taxezopidine l 10078812 CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C 1 TCMID_I_20774 | TCMID_I_31962 itcm_i_29540 29541 9-o-benzoyl-9-de-o-acetyl-11(15→1)-abeo-baccatin vi 10078945 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C 2 TCMID_I_2235 | TCMID_I_25201 itcm_i_29541 29542 8-angeloyloxy-3,4-epoxy-bisabola-7(14),10-dien-2-one 10079202 CCC1[C@@]([C@@H]([C@@H](C2=C(C[C@](O2)(C(C([C@@H](C(C(=O)O1)C)O[C@@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@@H]4[C@@H]([C@H](C[C@H](O4)C)[N+](C)(C)CC#C)O)C)C)C)O)(C)O CCC1[C@@]([C@@H]([C@@H](C2=C(C[C@](O2)(C(C([C@@H](C(C(=O)O1)C)O[C@@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@@H]4[C@@H]([C@H](C[C@H](O4)C)[N+](C)(C)CC#C)O)C)C)C)O)(C)O 0 TCMID_I_29613 itcm_i_29542 29543 otophylloside b 10079485 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O 0 TCMID_I_16260 itcm_i_29543 29544 smiglaside a 10079657 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C 3 SMIT17736 TCMID_I_20004 itcm_i_29544 29545 pennogenin rhamnosyl chacotrioside 10079738 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1 0 TCMID_I_25364 itcm_i_29545 29546 onjisaponin e 10080222 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC(C(C7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C(=C9)OC)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC(C(C7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C(=C9)OC)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O 1 TCMID_I_16095 itcm_i_29546 29547 P-Mentha-1,8-diene-10-al 10080561 CC1=CCC(CC1)C(=C)C=O CC1=CCC(CC1)C(=C)C=O 0 TCMID_I_12836 itcm_i_29547 29548 1α,7α,10αh-guaia-4,11-dien-3-one 10082128 C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C 0 TCMID_I_9034 itcm_i_29548 29549 hydroxyl-alpha-sanshool 10084135 C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O 0 TCMID_I_26838 itcm_i_29549 29550 asparenydiol 10084256 C1=CC(=CC=C1C#C/C=C/COC2=CC=C(C=C2)O)O C1=CC(=CC=C1C#C/C=C/COC2=CC=C(C=C2)O)O 2 TCMID_I_1885 itcm_i_29550 29551 5α-hydroxy-4-epi-ilicicacid methyl ester 10085194 C[C@]12CCC[C@]([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)(C)O C[C@]12CCC[C@]([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)(C)O 0 TCMID_I_10071 itcm_i_29551 29552 1-hydroxy-2-hydroxymethyl-3-methoxyanthra-quinone 10085264 COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)CO COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)CO 2 TCMID_I_10205 itcm_i_29552 29553 myrigalone h 10085385 CC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=CC=C2)O CC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=CC=C2)O 2 TCMID_I_15184 | TCMID_I_41083 itcm_i_29553 29554 2-hydroxyemodin 1-methyl ether 10086148 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O 2 TCMID_I_10067 itcm_i_29554 29555 piperdardine 10086948 C1CCN(CC1)C(=O)/C=C/C=C/CCC2=CC3=C(C=C2)OCO3 C1CCN(CC1)C(=O)/C=C/C=C/CCC2=CC3=C(C=C2)OCO3 1 TCMID_I_26810 itcm_i_29555 29556 oryzafuran 10087098 COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O 3 TCMID_I_16235 itcm_i_29556 29557 phytocassane d 10087144 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(CC(=O)[C@@H](C3(C)C)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(CC(=O)[C@@H](C3(C)C)O)C 0 TCMID_I_17246 itcm_i_29557 29558 taxiresinol 10088963 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_20790 itcm_i_29558 29559 ludongnin j 10089928 C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O 0 TCMID_I_13065 itcm_i_29559 29560 ls-1(furanoditerpenelactone) 10090175 C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(CO)O)OC2=O)C C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(CO)O)OC2=O)C 1 TCMID_I_13008 itcm_i_29560 29561 praecansone b 10090306 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)OC)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)OC)C 2 TCMID_I_17739 itcm_i_29561 29562 kuhistanol a 10090954 C/C(=C\CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/CCC(C(C)(C)O)O C/C(=C\CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/CCC(C(C)(C)O)O 1 TCMID_I_12317 itcm_i_29562 29563 2,3-dihydro-7-hydroxy-2s*,3r*-dimethyl-2-[4,8-dimethyl-3(e),7-nodienyl]-furo[2,3-b]chromone 10091314 C[C@@H]1C2=C(OC3=C(C2=O)C=CC(=C3)O)O[C@@]1(C)CC/C=C(\C)/CCC=C(C)C C[C@@H]1C2=C(OC3=C(C2=O)C=CC(=C3)O)O[C@@]1(C)CC/C=C(\C)/CCC=C(C)C 2 TCMID_I_5626 itcm_i_29563 29564 eryzerin c 10092034 CC(=CCC1=C(C(=C2C(=C1)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C 2 TCMID_I_7355 itcm_i_29564 29565 1,4,5,6-tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone 10092134 CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C 3 TCMID_I_21083 itcm_i_29565 29566 20r,21-epoxyresibufogenin 10092398 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@]67C=CC(=O)O[C@H]6O7)C)O 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CC(=CCC1=C(C(=C(C2=C1OC(=O)CC2C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)O)C 3 TCMID_I_22532 itcm_i_29571 29572 xanthanthusin h 10094991 CC(COC(=O)C)C1=C(C(=O)C2=C(C1=O)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)OC(=O)C CC(COC(=O)C)C1=C(C(=O)C2=C(C1=O)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)OC(=O)C 0 TCMID_I_22735 itcm_i_29572 29573 wistin 10095770 COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_32332 itcm_i_29573 29574 acumitin 10096070 C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O 5 TCMID_I_594 itcm_i_29574 29575 lungshengenin c 10096530 CC(=O)O[C@H]1C[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C 0 TCMID_I_13072 itcm_i_29575 29576 1-hydroxytaxinine a 10097180 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)C3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)C3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 SMIT15918 TCMID_I_10738 itcm_i_29576 29577 lyso-phosphatidylcholine 10097314 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O 0 TCMID_I_38394 itcm_i_29577 29578 ardisiaquinone f 10097446 CC1=C(C=C(C=C1O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O CC1=C(C=C(C=C1O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O 1 TCMID_I_1634 itcm_i_29578 29579 nortrilobolide 10097774 CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C 0 TCMID_I_15802 itcm_i_29579 29580 puertogaline a 10099391 COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5 COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5 4 TCMID_I_18173 itcm_i_29580 29581 morinol a 10099435 COC1=C(C=C(C=C1)/C=C/C[C@@H]2C[C@@H](CO[C@H]2C3=CC(=C(C=C3)OC)OC)C(C4=CC(=C(C=C4)OC)OC)O)OC COC1=C(C=C(C=C1)/C=C/C[C@@H]2C[C@@H](CO[C@H]2C3=CC(=C(C=C3)OC)OC)C(C4=CC(=C(C=C4)OC)OC)O)OC 3 TCMID_I_14968 itcm_i_29581 29582 parviflorin 10100032 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O 0 TCMID_I_16665 itcm_i_29582 29583 coagulin q 10100411 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C 0 TCMID_I_3859 itcm_i_29583 29584 physagulin d 10100412 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)CO CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)CO 0 TCMID_I_17223 itcm_i_29584 29585 12β-hydroxycimigenol 3-o-α-l-arabinopyrano-side 10100614 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O 0 TCMID_I_9904 | TCMID_I_10315 | TCMID_I_29668 itcm_i_29585 29586 orthosiphol l 10101176 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_16219 itcm_i_29586 29587 woorenoside iv 10101270 CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=C)CCO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=C)CCO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC 2 TCMID_I_22714 itcm_i_29587 29588 apigenin-4'-o-(2',6''-di-o-p-coumaroyl)-β-d-glucoside 10101409 C1=CC(=CC=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O 5 TCMID_I_1488 itcm_i_29588 29589 patavine 10101750 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC 3 TCMID_I_16691 itcm_i_29589 29590 taxchinin k 10101751 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 2 TCMID_I_20762 itcm_i_29590 29591 caerulescenoside 10101796 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 TCMID_I_2859 itcm_i_29591 29592 n-methylpaclitaxel 10102134 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N(C)C(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N(C)C(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C 3 TCMID_I_14643 itcm_i_29592 29593 (25r)-2α-hydroxyspirost-5-en-3β-yl o-β-d-glu-copyranosyl-(1→3)-o-β-d-glucopyranosyl-(1→2)-o-[β-d-xylopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→4)-β-d-galactopyranoside 10102850 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_10721 itcm_i_29593 29594 scillasaponin e 10102858 C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O 0 TCMID_I_19506 itcm_i_29594 29595 (?)-(2r,4s)-p-mentha-1(7),8-dien-2-hydro-peroxide 10103548 CC(=C)[C@H]1CCC(=C)[C@@H](C1)OO CC(=C)[C@H]1CCC(=C)[C@@H](C1)OO 0 TCMID_I_13714 itcm_i_29595 29596 2-methoxyjuglone 10104346 COC1=CC(=O)C2=C(C1=O)C=CC=C2O COC1=CC(=O)C2=C(C1=O)C=CC=C2O 1 TCMID_I_13971 itcm_i_29596 29597 norbraylin 10105863 CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C 2 TCMID_I_15712 itcm_i_29597 29598 2,4,2',4'-tetrahydroxychalcone 10107266 C1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2)O)O C1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2)O)O 2 TCMID_I_21070 | TCMID_I_41084 itcm_i_29598 29599 4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]-phenol 10107705 COC1=CC=C(C=C1)OC/C=C/C#CC2=CC=C(C=C2)O COC1=CC=C(C=C1)OC/C=C/C#CC2=CC=C(C=C2)O 2 TCMID_I_14045 itcm_i_29599 29600 4,5-dioxodehydroasimilobine 10108434 COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O 3 TCMID_I_6465 | TCMID_I_41085 itcm_i_29600 29601 dehydroglyasperin d 10109594 CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)OC)C 2 TCMID_I_27619 itcm_i_29601 29602 α-eleostearin 10123685 CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCC CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCC 0 TCMID_I_6748 itcm_i_29602 29603 3,4-dehydrolycopen-16-al 10128841 CC(=CCC/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=O)\C)\C)/C)C CC(=CCC/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=O)\C)\C)/C)C 0 SMIT01127 TCMID_I_4943 itcm_i_29603 29604 2,4,4'-trihydroxystilbene 10130775 C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)O)O)O 2 TCMID_I_21833 itcm_i_29604 29605 bis-2-propenyl pentasulifde 10131025 C=CCSSSSSCC=C C=CCSSSSSCC=C 0 TCMID_I_26700 itcm_i_29605 29606 2,2-dimethyl-8-prenyl-6-vinylchromene 10149232 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=C)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=C)C 1 TCMID_I_6398 itcm_i_29606 29607 1,7-diphenyl-3,5-heptadione 10149390 C1=CC=C(C=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2 C1=CC=C(C=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2 2 TCMID_I_26780 itcm_i_29607 29608 neoclausemide 10149519 CN1[C@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@H](C3=CC=CC=C3)O CN1[C@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@H](C3=CC=CC=C3)O 2 TCMID_I_15358 itcm_i_29608 29609 1-o-caffeoylquinic,acid 10155076 C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_30055 | TCMID_I_33987 | TCMID_I_34261 itcm_i_29609 29610 scortechinone n 10165240 CC1=NC(=NC=C1)SC[C@]2(CC[C@]3([C@H](C2)CCC4C3CC[C@]5(C4CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O CC1=NC(=NC=C1)SC[C@]2(CC[C@]3([C@H](C2)CCC4C3CC[C@]5(C4CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O 1 TCMID_I_19544 itcm_i_29610 29611 phenylbutanone-glucoside 10172008 CC(=O)CCC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=O)CCC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT17172 TCMID_I_17085 itcm_i_29611 29612 ferutidin 10172562 CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)C CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)C 1 TCMID_I_7790 itcm_i_29612 29613 l20 10172943 CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N 5 TCMID_I_12395 itcm_i_29613 29614 cis-tiliroside 10175330 C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O 4 TCMID_I_35893 itcm_i_29614 29615 methyl cis-ferulate 10176654 COC1=C(C=CC(=C1)/C=C\C(=O)OC)O COC1=C(C=CC(=C1)/C=C\C(=O)OC)O 1 TCMID_I_14435 MOL006212 itcm_i_29615 29616 mallotophilippen a 10185281 CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C 2 TCMID_I_13426 itcm_i_29616 29617 alpha-eleostearin 10191198 CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C/CCCC CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C/CCCC 0 TCMID_I_30943 itcm_i_29617 29618 nodososide 10198398 C1CCNC(C1)[C@@H](C2=CC(=C(C=C2)O)O)O C1CCNC(C1)[C@@H](C2=CC(=C(C=C2)O)O)O 1 TCMID_I_15645 itcm_i_29618 29619 fordimine 10199008 CC1=CC2CC3=C(C=CC(=O)N3)[C@@]4(C1)C2CCCN4 CC1=CC2CC3=C(C=CC(=O)N3)[C@@]4(C1)C2CCCN4 1 SMIT15406 TCMID_I_7878 itcm_i_29619 29620 mallotophilippen b 10205431 CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C 2 TCMID_I_13427 itcm_i_29620 29621 2'',6''-o-diacetyloninin 10207893 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O 3 TCMID_I_5342 itcm_i_29621 29622 quercetin-3-diglucoside 10211337 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_18327 itcm_i_29622 29623 2,6-diprenyl-4-vinylphenol 10214641 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=C)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=C)C 1 TCMID_I_6498 itcm_i_29623 29624 hydroxy-beta-sanshool 10220912 C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O 0 TCMID_I_26840 itcm_i_29624 29625 1′-O-benzoylsucrose 10225582 C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_32417 itcm_i_29625 29626 3'-[γ-hydroxymethyl-(e)-γ-methylallyl]-2,4,2',4'-tetrahydroxychalcone 11'-o-coumarate 10228895 C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O 3 TCMID_I_10505 itcm_i_29626 29627 2,3,6-trimethylbenzaldehyde 10236014 CC1=C(C(=C(C=C1)C)C=O)C CC1=C(C(=C(C=C1)C)C=O)C 1 TCMID_I_27374 itcm_i_29627 29628 lancerotriol 9α-(p-hydroxybenzoate) 10237282 CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O 1 TCMID_I_12465 itcm_i_29628 29629 precolpuchol 10242427 CC(=C)/C=C/C1=C(C=CC(=C1)/C=C/CO)O CC(=C)/C=C/C1=C(C=CC(=C1)/C=C/CO)O 1 TCMID_I_17763 itcm_i_29629 29630 guaianediol 10243299 CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](CC1)(C)O CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](CC1)(C)O 0 TCMID_I_32424 itcm_i_29630 29631 4′-hydroxy-5,6-dehydrokawain 10243535 COC1=CC(=O)OC(=C1)/C=C/C2=CC=C(C=C2)O COC1=CC(=O)OC(=C1)/C=C/C2=CC=C(C=C2)O 2 TCMID_I_9973 itcm_i_29631 29632 kikkanol E 10243936 CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/C=O CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/C=O 0 TCMID_I_39742 itcm_i_29632 29633 3-hydroxydehydro-iso-α-lapachone 10244113 CC(=C)[C@H]1[C@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O CC(=C)[C@H]1[C@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O 1 TCMID_I_9972 itcm_i_29633 29634 isocephalotaxine 10245167 COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1O)OCO4 COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1O)OCO4 1 TCMID_I_11313 itcm_i_29634 29635 sulfoorientalol b 10245341 CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1)(CS(=O)(=O)O)O CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1)(CS(=O)(=O)O)O 0 SMIT17827 TCMID_I_20457 itcm_i_29635 29636 6-o-α-d-galactopyranosyl-1-deoxynojirimycin 10245742 C1[C@@H]([C@H]([C@@H]([C@H](N1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O C1[C@@H]([C@H]([C@@H]([C@H](N1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O 0 TCMID_I_8052 itcm_i_29636 29637 n-acetylxylopine 10246449 CC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)OC)OCO3 CC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)OC)OCO3 2 TCMID_I_532 itcm_i_29637 29638 licoflavone c 10246505 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C 3 TCMID_I_12770 itcm_i_29638 29639 o-methylbulbocapnine 10246564 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)OC)OCO3 2 TCMID_I_14154 itcm_i_29639 29640 xanthanthusin e 10247140 CC(C)C1=C(C(=C(C(=O)C1=O)[C@]2(CCCC(C2=O)(C)C)C)C(=O)O)O CC(C)C1=C(C(=C(C(=O)C1=O)[C@]2(CCCC(C2=O)(C)C)C)C(=O)O)O 0 TCMID_I_22732 itcm_i_29640 29641 cis-moschamine 10247438 COC1=C(C=CC(=C1)/C=C\C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O COC1=C(C=CC(=C1)/C=C\C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O 3 TCMID_I_14990 itcm_i_29641 29642 gesneroidin b 10247836 CC(=O)O[C@H]1C[C@@]23C[C@@H](CC(=O)[C@H]2[C@]4([C@H]1C(CCC4)(C)C)C)C(=C)C3=O CC(=O)O[C@H]1C[C@@]23C[C@@H](CC(=O)[C@H]2[C@]4([C@H]1C(CCC4)(C)C)C)C(=C)C3=O 0 TCMID_I_8366 itcm_i_29642 29643 chaetoquadrin c 10247944 C[C@H]1C[C@@H](C[C@]2(O1)[C@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O C[C@H]1C[C@@H](C[C@]2(O1)[C@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O 2 TCMID_I_3442 itcm_i_29643 29644 nodosin 10248089 CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C 0 TCMID_I_15643 itcm_i_29644 29645 phelligridin c 10248188 C1=CC(=CC=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O C1=CC(=CC=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O 4 TCMID_I_17047 itcm_i_29645 29646 ardisiphenol b 10248975 CCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C CCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C 1 TCMID_I_1651 itcm_i_29646 29647 2,3-dihydro-7-hydroxy-2r*,3r*-dimethyl-2-[4,8-dimethyl-3(e),7-nodienyl]-furo[3,2-c]coumarin 10249336 C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@@]1(C)CC/C=C(\C)/CCC=C(C)C C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@@]1(C)CC/C=C(\C)/CCC=C(C)C 2 TCMID_I_5627 itcm_i_29647 29648 (?)-8-methoxyisolariciresinol 10249800 COC1=C(C(=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC)O COC1=C(C(=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OC)O 2 TCMID_I_13968 itcm_i_29648 29649 eupachinilide i 10250640 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@H](C1)O)/C)OC(=O)/C(=C/COC(=O)C)/C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@H](C1)O)/C)OC(=O)/C(=C/COC(=O)C)/C)C(=C)C(=O)O2 0 TCMID_I_7547 itcm_i_29649 29650 disparinol d 10250877 CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O CC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_6514 itcm_i_29650 29651 rhodiooctanoside 10251759 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O 0 TCMID_I_18778 | TCMID_I_31913 itcm_i_29651 29652 petisidine 10251938 C[C@@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C C[C@@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C 0 TCMID_I_17006 itcm_i_29652 29653 ericine c 10252378 CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)CO CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)CO 0 TCMID_I_7262 itcm_i_29653 29654 artoindonesianin x 10253008 CC(=CCC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3CC=C(C)C)O)O)CC=C(C)C)O)C CC(=CCC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3CC=C(C)C)O)O)CC=C(C)C)O)C 3 TCMID_I_1819 itcm_i_29654 29655 luteolin-3'-o-glucuronide 10253785 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 3 TCMID_I_13139 itcm_i_29655 29656 kushenol h 10254216 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O 2 SMIT16217 TCMID_I_12357 itcm_i_29656 29657 sedumoside e3 10255702 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)O 0 TCMID_I_26614 itcm_i_29657 29658 3,4,l-o-3,4-dimethoxy-phenylethyl-6-o-cinmoyl-β-d-glucopyranose 10256589 COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)O)O)OC COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)O)O)OC 2 TCMID_I_6283 itcm_i_29658 29659 brasiliensophyllicacid a 10257238 C[C@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C C[C@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C 1 TCMID_I_2591 itcm_i_29659 29660 (22s)-cholesta-5,24-diene-3β,11α,16β,22-tetrol16-o-α-l-rhamnopyranoside 10257602 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)O)C)O)O)O)O 0 TCMID_I_3577 itcm_i_29660 29661 schisantherin n 10257632 C/C=C(\C(=O)O[C@H]1C2=CC3=C(OCO3)C(=C2C4=C(C5=C(OCO5)C=C4[C@@H]([C@H]([C@H]1C)C)OC(=O)/C(=C\C)/C)OC)OC)/C C/C=C(\C(=O)O[C@H]1C2=CC3=C(OCO3)C(=C2C4=C(C5=C(OCO5)C=C4[C@@H]([C@H]([C@H]1C)C)OC(=O)/C(=C\C)/C)OC)OC)/C 2 TCMID_I_19480 itcm_i_29661 29662 taxuspine k 10258173 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20842 | TCMID_I_31991 itcm_i_29662 29663 annocherimolin 10258372 CCCCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(CCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(CCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_1297 itcm_i_29663 29664 tasumatrol f 10258498 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O 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itcm_i_29667 29668 ehrenoside 10259536 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 TCMID_I_6717 itcm_i_29668 29669 pseudostellarin g 10259834 C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC5=CC=CC=C5 C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC5=CC=CC=C5 2 TCMID_I_18055 itcm_i_29669 29670 n-methyltaxol c 10260022 CCCCCC(=O)N(C)[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O 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C[C@@H]1CC(=O)C2=C1[C@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O 0 TCMID_I_26551 itcm_i_29676 29677 marcanine b 10265831 CC1=C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)C)OC CC1=C(C(=O)N(C2=C1C(=O)C3=CC=CC=C3C2=O)C)OC 2 TCMID_I_13540 itcm_i_29677 29678 aglaidithioduline 10266141 CS/C=C/C(=O)NCCCCNC(=O)/C=C/SC CS/C=C/C(=O)NCCCCNC(=O)/C=C/SC 0 TCMID_I_736 itcm_i_29678 29679 14α-hydroxyisopimara-7,15-dien-1-one 10266929 C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)[C@H]1O)C=C C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)[C@H]1O)C=C 0 TCMID_I_10259 itcm_i_29679 29680 jaeschkeadiol vanillate 10271607 CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C 1 TCMID_I_11808 itcm_i_29680 29681 tartaricacid 10273497 COC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O COC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O 2 TCMID_I_20699 itcm_i_29681 29682 amygdalinic acid 10288763 C1=CC=C(C=C1)C(C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC=C(C=C1)C(C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 1 TCMID_I_26399 itcm_i_29682 29683 3-epifagomine 10290867 C1CN[C@@H]([C@H]([C@H]1O)O)CO C1CN[C@@H]([C@H]([C@H]1O)O)CO 0 TCMID_I_6913 itcm_i_29683 29684 (2s)-2',4'-dihydroxy-2''-(1-hydroxy-1-methyl-ethyl)dihydrofuro[2,3-h]-flavanone 10291777 CC(C)(C1CC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O CC(C)(C1CC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O 2 TCMID_I_5745 itcm_i_29684 29685 anticancer flavonoid pmv70p691-024 10295791 CC(=CCC/C(=C/CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)/C)C 3 TCMID_I_1402 | TCMID_I_21100 itcm_i_29685 29686 garcinone e 10298511 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C 3 TCMID_I_8221 itcm_i_29686 29687 4,4'-diketo-3-hydroxy-beta-carotene 10303691 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C 0 SMIT18989 TCMID_I_25860 itcm_i_29687 29688 tetrahydrocanbinol delta5 10313569 CCCCCC1=CC(=C2[C@@H]3C[C@@H](C=C[C@H]3C(OC2=C1)(C)C)C)O CCCCCC1=CC(=C2[C@@H]3C[C@@H](C=C[C@H]3C(OC2=C1)(C)C)C)O 1 TCMID_I_32020 itcm_i_29688 29689 stigmalactam 10314215 COC1=C(C(=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)OC)OC COC1=C(C(=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)OC)OC 3 TCMID_I_35611 itcm_i_29689 29690 (1s,2r,5s,6r)-2-(4-hydroxyphenyl)-6-(3-meth-oxy-4-hydroxyphenyl)-3,7-dioxabicyclo[3.3.0]octane 10314423 COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC=C(C=C4)O)O COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC=C(C=C4)O)O 2 TCMID_I_10627 itcm_i_29690 29691 odoricarpan 10314548 COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4OC)OC)O 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C[C@H]1C=C(C(=O)O1)C[C@@H](CCCCCCCCCC[C@H]([C@H]2CCC(=O)O2)O)O C[C@H]1C=C(C(=O)O1)C[C@@H](CCCCCCCCCC[C@H]([C@H]2CCC(=O)O2)O)O 0 TCMID_I_18882 itcm_i_29697 29698 citraurin alpha 10320622 CC1=C[C@H](CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)(C)C)O CC1=C[C@H](CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)(C)C)O 0 TCMID_I_30793 itcm_i_29698 29699 broussonol b 10320815 CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC5=C(C(=C4)O)OC(C=C5)(C)C)O)(C)C CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC5=C(C(=C4)O)OC(C=C5)(C)C)O)(C)C 3 TCMID_I_2653 itcm_i_29699 29700 oleanolicaldehyde 10321055 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O 0 TCMID_I_16054 | TCMID_I_31754 | TCMID_I_34471 itcm_i_29700 29701 ipolamiidoside 10321418 CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C 0 TCMID_I_11126 itcm_i_29701 29702 casearinone b 10322752 C[C@H]1CC(=O)[C@]23[C@H](C[C@@H](C[C@@H]2[C@@]1(C)C/C=C(/C)\C=C)OC(=O)C)[C@@H](O[C@@H]3OC(=O)C)OC(=O)C C[C@H]1CC(=O)[C@]23[C@H](C[C@@H](C[C@@H]2[C@@]1(C)C/C=C(/C)\C=C)OC(=O)C)[C@@H](O[C@@H]3OC(=O)C)OC(=O)C 0 TCMID_I_3273 itcm_i_29702 29703 rocagloicacid 10322821 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5 3 TCMID_I_18877 itcm_i_29703 29704 ardisiaquinone e 10323081 COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\CCCCCCCC2=CC(=CC(=C2)O)O)O COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\CCCCCCCC2=CC(=CC(=C2)O)O)O 1 TCMID_I_1633 itcm_i_29704 29705 goniolactone d 10323214 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C3=CC=CC=C3)[C@H]([C@H]4[C@H](C=CC(=O)O4)O)O)O)C5=CC=CC=C5 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C3=CC=CC=C3)[C@H]([C@H]4[C@H](C=CC(=O)O4)O)O)O)C5=CC=CC=C5 3 TCMID_I_8941 itcm_i_29705 29706 caesalmin d 10323384 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C 1 TCMID_I_2866 itcm_i_29706 29707 (?)-nymphaeol c 10323393 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C 2 TCMID_I_15867 itcm_i_29707 29708 8-p-coumaroylharpagide 10324058 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O 1 TCMID_I_4163 itcm_i_29708 29709 thelephorin a 10325564 C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O 5 TCMID_I_21291 itcm_i_29709 29710 (2s,2''s)-7,7''-di-o-methyltetrahydroamento-flavone 10325701 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4O[C@@H](CC5=O)C6=CC=C(C=C6)O)O)OC)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4O[C@@H](CC5=O)C6=CC=C(C=C6)O)O)OC)O 4 TCMID_I_6408 itcm_i_29710 29711 rhaponticin 2''-o-gallate 10325743 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 TCMID_I_18731 itcm_i_29711 29712 puertogaline b 10325829 COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)OC)OC)C=C5 COC1=C2C=C3C(=C1)CCN=C3CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)OC)OC)C=C5 4 TCMID_I_18174 itcm_i_29712 29713 (?)-buxakashmiramine 10326189 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C 1 TCMID_I_2815 itcm_i_29713 29714 pyranicin 10326192 CCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_18235 itcm_i_29714 29715 javoricin 10326193 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 SMIT16119 TCMID_I_11861 itcm_i_29715 29716 woorenoside ii 10326334 CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC 2 TCMID_I_22712 itcm_i_29716 29717 hongencaotone 10326402 CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C 1 TCMID_I_9628 itcm_i_29717 29718 3,5,7,15-tetraacetoxy-9-nicotinoyloxy-14-oxojatropha-6(17),11-diene 10326811 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_21016 itcm_i_29718 29719 taxuchin a 10326941 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20801 itcm_i_29719 29720 orthosiphol f 10327179 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C5=CC=CC=C5 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_16213 itcm_i_29720 29721 gnemonol k 10327221 C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O 6 TCMID_I_8871 itcm_i_29721 29722 calyxin i 10327269 COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O 5 TCMID_I_3018 itcm_i_29722 29723 indicanine d 10328008 CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O 3 TCMID_I_11013 itcm_i_29723 29724 saundersioside g 10328225 C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)CO)O)C=C(C)C C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)CO)O)C=C(C)C 1 TCMID_I_19397 itcm_i_29724 29725 tenuifoliose k 10329020 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 3 TCMID_I_20933 itcm_i_29725 29726 tenuifoliose h 10329080 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C 3 TCMID_I_20930 itcm_i_29726 29727 (?)-(1s,4s)-p-mentha-2,8-dien-1-hydroperoxide 10329704 CC(=C)[C@H]1CC[C@](C=C1)(C)OO CC(=C)[C@H]1CC[C@](C=C1)(C)OO 0 TCMID_I_13713 itcm_i_29727 29728 α-1-c-ethyl-fagomine 10329822 CC[C@@H]1C[C@H]([C@@H]([C@H](N1)CO)O)O CC[C@@H]1C[C@H]([C@@H]([C@H](N1)CO)O)O 0 TCMID_I_7436 itcm_i_29728 29729 5-(acetoxymethyl)-furan-2-carboxylicacid 10330015 CC(=O)OCC1=CC=C(O1)C(=O)O CC(=O)OCC1=CC=C(O1)C(=O)O 1 TCMID_I_258 itcm_i_29729 29730 azoxyalkene 10330929 CCCC/C=C\[N+](=NC(C)C(CO)O)[O-] CCCC/C=C\[N+](=NC(C)C(CO)O)[O-] 0 TCMID_I_2063 itcm_i_29730 29731 seli-3,7(11)-dien-8-one 10331002 CC1=CCC[C@]2([C@H]1CC(=C(C)C)C(=O)C2)C CC1=CCC[C@]2([C@H]1CC(=C(C)C)C(=O)C2)C 0 TCMID_I_19669 itcm_i_29731 29732 4-carbomethoxy-6-hydroxy-2-quinolone 10331015 COC(=O)C1=CC(=O)NC2=C1C=C(C=C2)O COC(=O)C1=CC(=O)NC2=C1C=C(C=C2)O 2 TCMID_I_3162 itcm_i_29732 29733 5-epidilatanolide a 10331606 C[C@H]1CCC=C2[C@]1([C@@H]3[C@H](CC2)[C@H](C(=O)O3)C)C C[C@H]1CCC=C2[C@]1([C@@H]3[C@H](CC2)[C@H](C(=O)O3)C)C 0 TCMID_I_6893 itcm_i_29733 29734 gloeophyllol c 10332259 CC1=C2CC(C(=C)C2=C(C(=C1CCO)C)O)(C)O CC1=C2CC(C(=C)C2=C(C(=C1CCO)C)O)(C)O 1 TCMID_I_8577 itcm_i_29734 29735 kikkanol D 10332558 CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/CO CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/CO 0 TCMID_I_32436 itcm_i_29735 29736 cochinolide 10332730 C1CC2=C(C(=O)OC2=C[C@H]1O)C(C3=CC=CC=C3)O C1CC2=C(C(=O)OC2=C[C@H]1O)C(C3=CC=CC=C3)O 1 TCMID_I_3876 itcm_i_29736 29737 thunberginol c 10333412 C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=C(C=C3)O C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=C(C=C3)O 2 TCMID_I_21341 itcm_i_29737 29738 polygodial acetal 10333888 C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C 0 TCMID_I_17627 itcm_i_29738 29739 (2s)-5,7-dimethoxy-8-formylflavanone 10335676 COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC 2 TCMID_I_6227 itcm_i_29739 29740 α,α'-dihydro-3,5,3',4'-tetrahydroxy-5'-isopen-tenyl stilbene 10335780 CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)O)C 2 TCMID_I_5725 itcm_i_29740 29741 (3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)heptane 10335921 C1=CC(=CC=C1CC[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)O)O C1=CC(=CC=C1CC[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)O)O 2 TCMID_I_5779 itcm_i_29741 29742 neomillinol 10336496 CC(C1=C(C=C2C(=C1)CC(CO2)C3=C(C=C(C=C3)O)O)O)C(=C)C CC(C1=C(C=C2C(=C1)CC(CO2)C3=C(C=C(C=C3)O)O)O)C(=C)C 2 TCMID_I_15427 itcm_i_29742 29743 preracemosol b 10336498 CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O 2 TCMID_I_17833 itcm_i_29743 29744 (2s)-5,7-dimethoxy-3',4'-methylenedioxyflava-none 10336604 COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC 2 TCMID_I_6262 itcm_i_29744 29745 3r*,4s*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione 10336811 CC(C)C[C@@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C CC(C)C[C@@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C 1 TCMID_I_10234 itcm_i_29745 29746 2'-hydroxy-2,3,4'6'-tetramethoxychalcone 10337542 COC1=CC=CC(=C1OC)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O COC1=CC=CC(=C1OC)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O 2 TCMID_I_10747 itcm_i_29746 29747 xanthohumol c 10338075 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C 2 TCMID_I_22747 itcm_i_29747 29748 kuhistanol d 10338460 CC(=CCC/C(=C/CC[C@@]1([C@@H](CC2=C(O1)C=CC(=C2)C(=O)O)O)C)/C)C CC(=CCC/C(=C/CC[C@@]1([C@@H](CC2=C(O1)C=CC(=C2)C(=O)O)O)C)/C)C 1 TCMID_I_12318 itcm_i_29748 29749 7beta,11beta,14beta,20-tetrahydroxy-ent-kaur-16-en-6,15-dione 10338680 CC1(CCC[C@@]23[C@@H]1C(=O)[C@](C2O)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O)C CC1(CCC[C@@]23[C@@H]1C(=O)[C@](C2O)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O)C 0 SMIT19497 TCMID_I_32034 itcm_i_29749 29750 1'-hydroxyialibinone d 10339503 CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O 0 TCMID_I_10221 itcm_i_29750 29751 phelligridin d 10339712 C1=CC(=C(C=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O)O C1=CC(=C(C=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O)O 4 TCMID_I_17048 itcm_i_29751 29752 epivernodalol 10340458 COC(=O)C(=C)[C@@H]1[C@H](C[C@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO COC(=O)C(=C)[C@@H]1[C@H](C[C@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO 0 TCMID_I_7031 itcm_i_29752 29753 dendroside a 10341857 C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)CO)CC[C@]2(CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)CO)CC[C@]2(CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 TCMID_I_5121 | TCMID_I_38669 | TCMID_I_42560 itcm_i_29753 29754 dihydrodaidzin 10341941 C1C(C(=O)C2=C(O1)C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1C(C(=O)C2=C(O1)C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 TCMID_I_5579 itcm_i_29754 29755 6-oxo-iguesterol 10342107 CC1=CC[C@@]2(CC[C@@]3(C4=CC(=O)C5=C(C(=C(C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)O)C)C)C CC1=CC[C@@]2(CC[C@@]3(C4=CC(=O)C5=C(C(=C(C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)O)C)C)C 1 TCMID_I_16348 itcm_i_29755 29756 ericine f 10342778 CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)OC6C5(C(C(C4O)(CO6)O)O)O CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)OC6C5(C(C(C4O)(CO6)O)O)O 0 TCMID_I_25773 itcm_i_29756 29757 broussonol a 10342975 CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C CC1(C=CC2=C(O1)C(=CC(=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)C 3 TCMID_I_2652 itcm_i_29757 29758 broussonol e 10343070 CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C 3 TCMID_I_2656 itcm_i_29758 29759 Tetrahydrosertianolin 10343169 COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 TCMID_I_40229 itcm_i_29759 29760 3-epibryonolol 10343330 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO 0 TCMID_I_26243 itcm_i_29760 29761 rhein-8-o-beta-d-glucopyranoside 10343508 C1=CC2=C(C(=C1)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O 2 TCMID_I_31911 itcm_i_29761 29762 (+)-catechin-5-o-glucoside 10343835 C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 2 SMIT14604 TCMID_I_3315 itcm_i_29762 29763 isomasticadienolicacid 10345255 C/C(=C\CC[C@@H](C=O)[C@@H]1[C@@H](C[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)/C(=O)O C/C(=C\CC[C@@H](C=O)[C@@H]1[C@@H](C[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)/C(=O)O 0 TCMID_I_11527 itcm_i_29763 29764 goniolactone f 10346383 CC(=O)[C@@H]1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O CC(=O)[C@@H]1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O 3 TCMID_I_8943 itcm_i_29764 29765 kukoamine b 10346914 C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_30372 itcm_i_29765 29766 ardisiaquinone d 10347303 CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)OC CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)OC 0 TCMID_I_1632 itcm_i_29766 29767 woorenoside i 10347890 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_22711 itcm_i_29767 29768 (+)-iyoniresinol-3alpha-o-beta-d-glucopyranosid 10348278 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_30002 itcm_i_29768 29769 epicalyxin k 10348279 COC1=C2C(=O)CC(OC2=C(C(=C1)O)[C@@H]3C[C@@H](O[C@@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O COC1=C2C(=O)CC(OC2=C(C(=C1)O)[C@@H]3C[C@@H](O[C@@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O 4 TCMID_I_6847 | TCMID_I_3020 itcm_i_29769 29770 sansalvamide 10348337 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC2=CC=CC=C2 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC(C)C)CC2=CC=CC=C2 1 TCMID_I_19281 itcm_i_29770 29771 hericenone g 10348545 CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC 1 TCMID_I_9434 itcm_i_29771 29772 ligurobustosidee 10348735 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O 1 TCMID_I_12814 itcm_i_29772 29773 annomolon b 10348777 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCC[C@H](CC2=CC(OC2=O)(C)O)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCC[C@H](CC2=CC(OC2=O)(C)O)O)O)O 0 TCMID_I_1305 | TCMID_I_6827 itcm_i_29773 29774 ligurobustoside o 10348959 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/CCC(=O)C(=C)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/CCC(=O)C(=C)C)O)O)O)O 1 TCMID_I_12818 itcm_i_29774 29775 erycordine 10349756 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_7302 itcm_i_29775 29776 raddeanoside 10350119 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)CO)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)CO)C)C)O)O)O)O)O 0 TCMID_I_18506 itcm_i_29776 29777 hydropiperoside 10350284 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O 3 TCMID_I_9736 itcm_i_29777 29778 taibaienoside iv 10350603 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5[C@]4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5[C@]4(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O 0 TCMID_I_20600 itcm_i_29778 29779 brisbagenin 1-o-[o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyranosyl-(1→3)]-4-o-acetyl-α-l-arabinopyranoside] 10350758 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 TCMID_I_2614 itcm_i_29779 29780 chlorogenin-3-o-β-d-xylopyranosyl-(1→3)-β-d-glucopyranosyl-(1→2)-[β-d-xylopyranosyl-(1→3)]-β-d-glucopyranosyl-(1→4)-β-d-ga-lactopyranoside 10351333 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)O)C)C)OC1 0 TCMID_I_3553 itcm_i_29780 29781 (25r)-3β-[(o-β-d-glucopyranosyl-(1→3)-o-β-d-glucopyranosyl-(1→2)-o-[o-α-l-rhamno-pyranosyl-(1→4)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→4)-β-d-galactopyranosyl)oxy]-22ξ-methoxy-5α-furostan-26-yl β-d-glucopyranoside 10351591 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC 0 TCMID_I_8654 itcm_i_29781 29782 dihydrokaranone 10353347 C[C@@H]1CCCC2=CC(=O)C(=C(C)C)C[C@@]12C C[C@@H]1CCCC2=CC(=O)C(=C(C)C)C[C@@]12C 0 SMIT15079 TCMID_I_5659 itcm_i_29782 29783 carbalexin c 10353687 CC1=CC2=C(C=C1O)NC3=C2C=C(C=C3)OC CC1=CC2=C(C=C1O)NC3=C2C=C(C=C3)OC 3 TCMID_I_3155 itcm_i_29783 29784 3,5,11(13)-trieneudesma-12-oicacid 10353893 CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C 0 TCMID_I_21611 itcm_i_29784 29785 gymsterkoreayne f 10355169 C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O 0 TCMID_I_9107 itcm_i_29785 29786 3-acetylaltholactone 10355968 CC(=O)O[C@H]1[C@H]2[C@H](C=CC(=O)O2)O[C@@H]1C3=CC=CC=C3 CC(=O)O[C@H]1[C@H]2[C@H](C=CC(=O)O2)O[C@@H]1C3=CC=CC=C3 1 TCMID_I_311 itcm_i_29786 29787 (z)-octadec-12-ene-8,10-diynoicacid 10355991 CCCCC/C=C\C#CC#CCCCCCCC(=O)O CCCCC/C=C\C#CC#CCCCCCCC(=O)O 0 TCMID_I_15946 itcm_i_29787 29788 secotapartholide a 10356188 CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@@]2(C)O CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@@]2(C)O 0 TCMID_I_19620 | TCMID_I_26353 itcm_i_29788 29789 12,17-dihydroxylabda-7,13(e)-diene 10357833 C/C=C(\C)/[C@H](C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)O C/C=C(\C)/[C@H](C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)O 0 TCMID_I_5941 itcm_i_29789 29790 3,4-dimethylenedioxypterocarpan 10358133 C1C2C(C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C25)OCO6 C1C2C(C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C25)OCO6 2 TCMID_I_6348 itcm_i_29790 29791 eriosematin 10358150 CC(=CCC1=C2C(=C(C3=C1OC=CC3=O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC=CC3=O)O)C=CC(O2)(C)C)C 2 TCMID_I_32441 itcm_i_29791 29792 6-c-methylluteolin 7-methyl ether 10358252 CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC 3 TCMID_I_14559 itcm_i_29792 29793 5-o-ethylembelin 10358776 CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O 0 TCMID_I_7435 itcm_i_29793 29794 machilin a 10359012 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC4=C(C=C3)OCO4 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC4=C(C=C3)OCO4 2 TCMID_I_13283 itcm_i_29794 29795 1,6-o,,o-diacetylbritannilactone 10360513 CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C 0 TCMID_I_28607 MOL004092 itcm_i_29795 29796 excisanin i 10360537 CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C 0 TCMID_I_7681 itcm_i_29796 29797 c-3-epiwilsonione 10360966 CO[C@@H]1CC23C4=CC(=C(C=C4CCCN2C(=O)[C@H]5[C@@]3(O5)C=C1)OC)OC CO[C@@H]1CC23C4=CC(=C(C=C4CCCN2C(=O)[C@H]5[C@@]3(O5)C=C1)OC)OC 1 TCMID_I_7042 itcm_i_29797 29798 5-hydroxy-7,8-dimethoxy-6-methyl-3-(3',4'-dihydroxybenzyl)chroman-4-one 10361149 CC1=C(C2=C(C(=C1OC)OC)OCC(C2=O)CC3=CC(=C(C=C3)O)O)O CC1=C(C2=C(C(=C1OC)OC)OCC(C2=O)CC3=CC(=C(C=C3)O)O)O 2 TCMID_I_10032 itcm_i_29798 29799 buergeriside b1 10361523 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C\C2=CC=C(C=C2)OC)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C\C2=CC=C(C=C2)OC)O 1 TCMID_I_2710 itcm_i_29799 29800 cudraxanthone q 10362269 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)C 3 TCMID_I_4344 itcm_i_29800 29801 gnetupendin b 10362368 COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O)O COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O)O 3 TCMID_I_8897 itcm_i_29801 29802 α,α'-dihydro-3,5,3',4'-tetrahydroxy-4,5'-diiso-pentenylstilbene 10362492 CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)O)O)C CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)O)O)C 2 TCMID_I_5724 itcm_i_29802 29803 glyasperin e 10362582 CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C 3 TCMID_I_8799 itcm_i_29803 29804 erycristagallin 10362969 CC(=CCC1=CC2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4CC=C(C)C)O)C CC(=CCC1=CC2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4CC=C(C)C)O)C 3 TCMID_I_7303 itcm_i_29804 29805 forticine 10364556 C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C 0 TCMID_I_7927 itcm_i_29805 29806 daldinin c 10365612 C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=O)[C@](C(=O)C2=CO[C@]13[C@@H](CC[C@@H](O3)C)O)(C)OC(=O)C C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=O)[C@](C(=O)C2=CO[C@]13[C@@H](CC[C@@H](O3)C)O)(C)OC(=O)C 0 TCMID_I_4610 itcm_i_29806 29807 curtisian o 10365840 CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O CCCC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O 3 TCMID_I_4410 itcm_i_29807 29808 broussonol d 10365850 CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)C 3 TCMID_I_2655 itcm_i_29808 29809 sarcovaging d 10365989 C/C=C(\C)/C(=O)NC1=CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C1=O)CC[C@@H]4C(C)N(C)C)C)C C/C=C(\C)/C(=O)NC1=CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C1=O)CC[C@@H]4C(C)N(C)C)C)C 0 TCMID_I_25332 itcm_i_29809 29810 derriscandenoside a 10366267 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_5221 itcm_i_29810 29811 parvifloron e 10366501 CC(C)C1=CC2=CC=C3[C@@](CCC[C@@]3(C2=C(C1=O)O)C)(C)COC(=O)C4=CC(=C(C=C4)O)O CC(C)C1=CC2=CC=C3[C@@](CCC[C@@]3(C2=C(C1=O)O)C)(C)COC(=O)C4=CC(=C(C=C4)O)O 1 TCMID_I_16668 itcm_i_29811 29812 [(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate 10367451 C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC 2 TCMID_I_6210 itcm_i_29812 29813 crocetin mono(β-d-glucosyl)ester 10368299 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)O 0 TCMID_I_4246 itcm_i_29813 29814 benzoylsalireposide 10369077 C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)O C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)O 3 TCMID_I_2270 itcm_i_29814 29815 ucleoside b 10369140 C=C[C@H]1[C@@H](OC(=C2C1=C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C=C[C@H]1[C@@H](OC(=C2C1=C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_15303 itcm_i_29815 29816 (4 e,6 e,2s,3r)-2-n-eicosanoyl-4,6-tetra-decasphingadienine 10369909 CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O 0 TCMID_I_6722 itcm_i_29816 29817 (7s,8s)-syringoylglycerol9-o-(6'-o-cinmoyl)-β-d-glucopyranoside 10369920 COC1=CC(=CC(=C1O)OC)[C@@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)O COC1=CC(=CC(=C1O)OC)[C@@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)O 2 TCMID_I_20554 itcm_i_29817 29818 helveticosol 10369931 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O 0 TCMID_I_9335 itcm_i_29818 29819 pubescene d 10370059 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O 1 TCMID_I_18159 itcm_i_29819 29820 cochinchiside b 10370160 C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O 2 TCMID_I_3875 itcm_i_29820 29821 piperaduncin c 10370473 COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC 4 TCMID_I_17418 itcm_i_29821 29822 strophanthidin-β-d-digitaloside 10370674 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]56CO[C@]7([C@H]5CC[C@@]6([C@@H]4CC[C@@]3(C2)O)O)CC(=O)OC7)C=O)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]56CO[C@]7([C@H]5CC[C@@]6([C@@H]4CC[C@@]3(C2)O)O)CC(=O)OC7)C=O)OC)O 0 TCMID_I_20382 itcm_i_29822 29823 ligurobustosidem 10371226 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O 1 TCMID_I_12816 itcm_i_29823 29824 myrciacitrin v 10371340 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O 3 TCMID_I_15143 itcm_i_29824 29825 parvifloracin 10371554 CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_16664 itcm_i_29825 29826 n-debenzoyl-n-cinmoyltaxol 10373467 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C 3 TCMID_I_4804 itcm_i_29826 29827 phyllanthusiin d 10373760 CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O 4 TCMID_I_17206 itcm_i_29827 29828 ardisicrenoside B 10373894 C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO 0 TCMID_I_41088 itcm_i_29828 29829 senegose j 10374233 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 3 TCMID_I_19709 | TCMID_I_19714 | TCMID_I_20925 itcm_i_29829 29830 polyprenol 10374782 CC(=CCOP(=O)(O)O)C CC(=CCOP(=O)(O)O)C 0 TCMID_I_32442 itcm_i_29830 29831 (3r,4r,6s)-3,6-dihydroxy-1-menthene 10374851 CC1=C[C@@H]([C@H](C[C@@H]1O)C(C)C)O CC1=C[C@@H]([C@H](C[C@@H]1O)C(C)C)O 0 TCMID_I_5958 itcm_i_29831 29832 (E)- 3,7-dimethyl- 2,6- octadien- 1- ol 10375891 C/C(=C\COC(=O)C)/CC/C=C(\C)/CO C/C(=C\COC(=O)C)/CC/C=C(\C)/CO 0 TCMID_I_41554 itcm_i_29832 29833 lubiminol 10376937 C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)CO)O C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)CO)O 0 TCMID_I_13011 itcm_i_29833 29834 megistoquinone i 10377838 COC1=CC(=O)C2=C(C1=O)N=C3C(=C2OC)C=CO3 COC1=CC(=O)C2=C(C1=O)N=C3C(=C2OC)C=CO3 2 TCMID_I_13644 itcm_i_29834 29835 1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-e,6'-octadienyl)benzene 10377908 CC(=CCC/C(=C/C(=O)C1=C(C=CC(=C1)O)O)/C)C CC(=CCC/C(=C/C(=O)C1=C(C=CC(=C1)O)O)/C)C 1 TCMID_I_5858 itcm_i_29835 29836 3'-methoxynyasin 10379040 COC1=C(C=CC(=C1)[C@@H](C=C)/C=C\C2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)[C@@H](C=C)/C=C\C2=CC=C(C=C2)O)O 2 TCMID_I_14037 itcm_i_29836 29837 uclealine b 10379817 CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O 3 TCMID_I_15283 itcm_i_29837 29838 7β-hydroxyisopimara-8,15-dien-14-one 10380213 C[C@@]1(CCC2=C(C1=O)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C C[C@@]1(CCC2=C(C1=O)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C 0 TCMID_I_10257 itcm_i_29838 29839 3-keto-4-hydroxysaprorthoquinone 10381845 CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)(C)O CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)(C)O 1 TCMID_I_12198 itcm_i_29839 29840 crotohalimoneicacid 10381981 C[C@@H]1CCC2=C([C@@]1(C)CC(=O)C3=COC=C3)CCC[C@@]2(C)C(=O)O C[C@@H]1CCC2=C([C@@]1(C)CC(=O)C3=COC=C3)CCC[C@@]2(C)C(=O)O 1 TCMID_I_4268 itcm_i_29840 29841 2-O-Acetyl-trans-coutaric acid 10382471 CC(=O)OC(C(C(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C(=O)O CC(=O)OC(C(C(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C(=O)O 1 TCMID_I_360 | TCMID_I_26108 itcm_i_29841 29842 6-prenylapigenin 10382485 CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O)C 3 TCMID_I_17809 itcm_i_29842 29843 azorellanol 10383143 CC(C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)OC(=O)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)OC(=O)C)C 0 TCMID_I_2061 itcm_i_29843 29844 7'-(4'-hydroxy,3'-methoxyphenyl)-n-[(4-butyl-phenyl)ethyl]propemide 10383449 CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC 2 TCMID_I_10434 itcm_i_29844 29845 murrayacoumarin b 10383752 CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4 CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4 2 TCMID_I_15107 itcm_i_29845 29846 vitrofolal d 10384147 COC1=C(C=C2C(=C1)C3=C4C(=CC(=C3C2=O)C=O)C=CC(=C4OC)O)OC COC1=C(C=C2C(=C1)C3=C4C(=CC(=C3C2=O)C=O)C=CC(=C4OC)O)OC 3 TCMID_I_22577 itcm_i_29846 29847 dimethylalpinumisoflavone 10384155 CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C 3 TCMID_I_6312 itcm_i_29847 29848 merulinicacid c 10384819 CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 TCMID_I_13785 | TCMID_I_31513 itcm_i_29848 29849 myrsinionoside d 10384912 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O 0 TCMID_I_15205 itcm_i_29849 29850 icariside b2 10385469 CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 0 TCMID_I_10943 itcm_i_29850 29851 cowaxanthone 10386850 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=CC(=C(C=C3C2=O)OC)O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=CC(=C(C=C3C2=O)OC)O)O)/C)C 3 TCMID_I_4202 itcm_i_29851 29852 ebeinine 10387159 C[C@@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C C[C@@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C 0 TCMID_I_6659 itcm_i_29852 29853 olibergin b 10387422 CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)/C)C 3 TCMID_I_16073 itcm_i_29853 29854 parvifloron f 10389067 CC(C)C1=CC2=CC=C3[C@@](C2=C(C1=O)O)(C[C@H](CC3(C)C)OC(=O)C4=CC(=C(C=C4)O)O)C CC(C)C1=CC2=CC=C3[C@@](C2=C(C1=O)O)(C[C@H](CC3(C)C)OC(=O)C4=CC(=C(C=C4)O)O)C 1 TCMID_I_16669 itcm_i_29854 29855 1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone 10389717 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C 3 TCMID_I_21152 itcm_i_29855 29856 silygermain 10389806 COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 TCMID_I_38773 itcm_i_29856 29857 eupachinilide f 10390005 C/C(=C\CO)/C(=O)O[C@@H]1C[C@@](C2[C@@H]([C@@H]3[C@](C2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)OC(=O)C)(CCl)O C/C(=C\CO)/C(=O)O[C@@H]1C[C@@](C2[C@@H]([C@@H]3[C@](C2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)OC(=O)C)(CCl)O 0 TCMID_I_7544 itcm_i_29857 29858 isorhamnetin-3-mono-beta-d-glucoside 10390317 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O 3 TCMID_I_31374 itcm_i_29858 29859 Lethedoside A 10390853 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 3 TCMID_I_32443 itcm_i_29859 29860 curtisian p 10391274 CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O 4 TCMID_I_4411 itcm_i_29860 29861 pachysandrine b 10391285 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]([C@@H]4OC(=O)C)N(C)C(=O)C=C(C)C)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]([C@@H]4OC(=O)C)N(C)C(=O)C=C(C)C)C)C)N(C)C 0 TCMID_I_16495 itcm_i_29861 29862 tuberculatin 10391676 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC 3 TCMID_I_22061 itcm_i_29862 29863 rubiarbonone a 10391774 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C 0 TCMID_I_19000 itcm_i_29863 29864 (8z)-ligustroside 10392063 C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O 1 TCMID_I_12823 itcm_i_29864 29865 3,4-di-o-caffeoylquinicacid methyl ester 10392218 COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_5414 itcm_i_29865 29866 trichirubine,b 10392982 C[C@@]12C[C@H]3[C@@]4(O3)[C@@]5([C@H]6[C@H]([C@H]([C@]4(C1=CC[C@H]2C7=CC(OC7=O)O)C)OC(=O)C8=CC=CC=C8)OC[C@@]6(C=CC5=O)C)C C[C@@]12C[C@H]3[C@@]4(O3)[C@@]5([C@H]6[C@H]([C@H]([C@]4(C1=CC[C@H]2C7=CC(OC7=O)O)C)OC(=O)C8=CC=CC=C8)OC[C@@]6(C=CC5=O)C)C 1 TCMID_I_29702 itcm_i_29866 29867 japoangelol A 10393369 CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O 3 TCMID_I_32445 itcm_i_29867 29868 34-epiannomolon a 10393702 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCCCCC2=CC(OC2=O)(C)O)O)O 0 TCMID_I_6826 itcm_i_29868 29869 pyragonicin 10393745 CCCCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_18226 itcm_i_29869 29870 quercitrin-2''-gallate 10393794 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 SMIT17405 TCMID_I_18397 itcm_i_29870 29871 hayatidine 10393930 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC 4 TCMID_I_9249 | TCMID_I_14259 itcm_i_29871 29872 (+)-antioquine 10393931 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC 4 TCMID_I_1459 | TCMID_I_1460 itcm_i_29872 29873 Lethedioside A 10394124 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC 3 TCMID_I_32446 itcm_i_29873 29874 ligurobustoside i 10394166 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O 1 TCMID_I_12815 itcm_i_29874 29875 tribulusamide b 10394345 COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCC(=O)C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCC(=O)C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O 4 TCMID_I_21531 itcm_i_29875 29876 13-deacetoxy-13,15-epoxy-11(15→1)-abeo-13-epi-baccatin vi 10394531 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]25C[C@H]1OC5(C)C)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]25C[C@H]1OC5(C)C)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_4705 | TCMID_I_26040 itcm_i_29876 29877 α-amyrin palmitate 10394654 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C 0 TCMID_I_1121 | TCMID_I_24995 | TCMID_I_30588 itcm_i_29877 29878 trichodenone a 10396841 C=CC1(CC(=O)C=C1)O C=CC1(CC(=O)C=C1)O 0 TCMID_I_21542 itcm_i_29878 29879 6-acetyl-2,2-dimethylchroman-4-one 10398468 CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C 1 TCMID_I_383 itcm_i_29879 29880 carbalexin b 10398832 CC1=CC2=C(C=C1O)NC3=C2C=CC=C3OC CC1=CC2=C(C=C1O)NC3=C2C=CC=C3OC 3 TCMID_I_3154 itcm_i_29880 29881 1,8-epoxy-1(6),2,4,7,10-bisabolapentaen-4-ol 10398970 CC1=CC2=C(C=C1O)C(=C(O2)CC=C(C)C)C CC1=CC2=C(C=C1O)C(=C(O2)CC=C(C)C)C 2 TCMID_I_7058 itcm_i_29881 29882 isocurcumenol 24063-71-6 10399139 C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=C)O C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=C)O 0 SMIT00083 TCMID_I_11356 | TCMID_I_32447 itcm_i_29882 29883 3-methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo [2 10399234 C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)CO)CO C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)CO)CO 0 TCMID_I_26707 itcm_i_29883 29884 7-hydroxy-8-methoxyxanthone 10399460 COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3O2)O COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3O2)O 3 TCMID_I_10463 itcm_i_29884 29885 montroumarin 10400162 C1[C@H](OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3 C1[C@H](OC(=O)C2=C1C=C(C=C2O)O)C3=CC=CC=C3 2 TCMID_I_14939 itcm_i_29885 29886 pectinolide b 10400831 CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)O CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)O 0 TCMID_I_16736 itcm_i_29886 29887 erianthridin 10401022 COC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=C3)O)O COC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=C3)O)O 2 TCMID_I_27255 | TCMID_I_41951 | TCMID_I_41960 itcm_i_29887 29888 acerogenin e 10402312 C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)O 2 TCMID_I_100 itcm_i_29888 29889 heliotropinone a 10402654 CC(=C)C1CC2=C(CC1(C)C=C)C(=O)C(=C(C2=O)OC)OC CC(=C)C1CC2=C(CC1(C)C=C)C(=O)C(=C(C2=O)OC)OC 0 TCMID_I_9320 itcm_i_29889 29890 7'-(3',4'-dihydroxyphenyl)-n-[(4-methoxyphenyl)ethyl]propemide 10403282 COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O 2 TCMID_I_6088 itcm_i_29890 29891 isocephalotaxinone 10403286 COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1=O)OCO4 COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1=O)OCO4 1 TCMID_I_11314 itcm_i_29891 29892 aromadendrin-5,7-dimethyl ether 10403456 COC1=CC2=C(C(=C1)OC)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O COC1=CC2=C(C(=C1)OC)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O 2 TCMID_I_1766 itcm_i_29892 29893 casealactone 10403753 CCCCCCCCCCC/C=C\CCCC1=C[C@H](OC1=O)C CCCCCCCCCCC/C=C\CCCC1=C[C@H](OC1=O)C 0 TCMID_I_3257 itcm_i_29893 29894 demethylracemosol 10404106 CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O 2 TCMID_I_5094 itcm_i_29894 29895 cephalotaxineβ-n-oxide 10404434 COC1=C[C@]23CCC[N@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-] COC1=C[C@]23CCC[N@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-] 1 TCMID_I_3406 itcm_i_29895 29896 chrysotricine 10404878 C[C@@]1(CC[C@@H](O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C C[C@@]1(CC[C@@H](O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C 1 TCMID_I_3629 itcm_i_29896 29897 Sebiferine 10405046 CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC(=C(C=C34)OC)OC)OC CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC(=C(C=C34)OC)OC)OC 1 TCMID_I_32448 itcm_i_29897 29898 10α,13α,17-trihydroxy-9α-methyl-15-oxo-20-nor-kauran-19-oicacid γ-lactone 10405464 C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)([C@H](C5=O)CO)O)C)OC2=O C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)([C@H](C5=O)CO)O)C)OC2=O 0 TCMID_I_21787 itcm_i_29898 29899 excisanin j 10405621 C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)CO C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)CO 0 TCMID_I_7682 itcm_i_29899 29900 severifoline 10406290 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=CC=CC=C4N3)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=CC=CC=C4N3)C=CC(O2)(C)C)C 3 TCMID_I_19775 itcm_i_29900 29901 2-[(9z,12z)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid 10406976 CCCC/C=C\C/C=C\CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCC/C=C\C/C=C\CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 TCMID_I_27008 itcm_i_29901 29902 8,10-diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide 10407297 CC1=C[C@@H](C2C1[C@@H]3[C@@H]([C@H](C[C@@]2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC CC1=C[C@@H](C2C1[C@@H]3[C@@H]([C@H](C[C@@]2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC 0 TCMID_I_5313 itcm_i_29902 29903 rubescensin w 10407307 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H](C(=O)[C@]45C2[C@@H](CC(C4)C(=C)[C@H]5O)O[C@@H]3OC)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H](C(=O)[C@]45C2[C@@H](CC(C4)C(=C)[C@H]5O)O[C@@H]3OC)O)O)C 0 TCMID_I_18963 itcm_i_29903 29904 euglobal ic 10407823 CC(C)C[C@@H]1C[C@@]2(CC[C@@]3([C@H]2C3)C(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O CC(C)C[C@@H]1C[C@@]2(CC[C@@]3([C@H]2C3)C(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O 1 TCMID_I_7528 itcm_i_29904 29905 erythrabssin ii 10408212 CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4CC=C(C)C)O)C CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4CC=C(C)C)O)C 2 TCMID_I_7328 MOL000450 itcm_i_29905 29906 6β,7β-diacetoxy-13-hydroxy-labda-8,14-diene 10409083 CC1=C([C@]2(CCCC([C@@H]2[C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)C)C)CC[C@](C)(C=C)O CC1=C([C@]2(CCCC([C@@H]2[C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)C)C)CC[C@](C)(C=C)O 0 TCMID_I_5307 itcm_i_29906 29907 fukanefuromarin g 10409177 C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_7983 itcm_i_29907 29908 2',4,4'-trihydroxy-3'-[6-hydroxy-3,7-dimethyl-2(e),7-octadienyl]chalcone 10409180 CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)O CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)O 2 TCMID_I_21729 itcm_i_29908 29909 garcibenzopyran 10409981 CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC(C(C)(C)O)O)O)O CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC(C(C)(C)O)O)O)O 3 TCMID_I_8202 itcm_i_29909 29910 3,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-5,6,4'-trimethoxyflavone 10410309 CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)OC)O CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)OC)O 3 TCMID_I_5915 itcm_i_29910 29911 ericine a 10410568 CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O 0 TCMID_I_7260 itcm_i_29911 29912 ancistrobertsonine C 10410728 C[C@H]1CC2=C(C(=CC(=C2[C@H](N1C)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C C[C@H]1CC2=C(C(=CC(=C2[C@H](N1C)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C 3 TCMID_I_32450 itcm_i_29912 29913 6-oxotingenol 10410773 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)O)C)C)C)C)(CC1=O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)O)C)C)C)C)(CC1=O)C 1 TCMID_I_16418 itcm_i_29913 29914 28-hydroxy-lup-20-(29)-en-3-one 10411004 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO 0 TCMID_I_10341 itcm_i_29914 29915 vibsanin w 10411484 CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(C)(C)O)O)CO)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(C)(C)O)O)CO)CC(=O)C)C 0 TCMID_I_22442 itcm_i_29915 29916 isochamuvaritin 10411554 C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5 C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5 4 TCMID_I_11320 itcm_i_29916 29917 anticancer flavonoid pmv70p691-91 10413126 C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O 3 TCMID_I_1417 itcm_i_29917 29918 (2s)-1-o-palmitoyl-3-o-beta-d-galactopyranosyl-snglycerol 10413348 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_26998 itcm_i_29918 29919 penochalasin,a 10414658 C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CCC(=O)[C@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CCC(=O)[C@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O 2 TCMID_I_29671 itcm_i_29919 29920 3,8''-biapigenin 10414856 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O 6 TCMID_I_2347 itcm_i_29920 29921 norstaminone a 10414921 CC(=O)/C(=C/[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)C)OC(=O)C)/C=C CC(=O)/C(=C/[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)C)OC(=O)C)/C=C 1 TCMID_I_15787 itcm_i_29921 29922 bruceajavanin,b 10414931 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC)[C@H]6C(O6)(C)C)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC)[C@H]6C(O6)(C)C)C)C 0 TCMID_I_30292 itcm_i_29922 29923 curtisian q 10415437 C1=CC=C(C=C1)CCC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O)O C1=CC=C(C=C1)CCC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O)O 5 TCMID_I_4412 itcm_i_29923 29924 (24z)-3-oxo-12α-hydroxylanosta-8,24-dien-26-oicacid 10415453 C[C@H](CCCC(C)(C)OCOC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@](C3=C)(C)OCOC)OCOC)C C[C@H](CCCC(C)(C)OCOC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@](C3=C)(C)OCOC)OCOC)C 0 TCMID_I_16341 | TCMID_I_41343 itcm_i_29924 29925 (?)-medelline 10416246 CN1CCC2=CC3=C4C=C2[C@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)OCO3)OC CN1CCC2=CC3=C4C=C2[C@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)OCO3)OC 4 TCMID_I_13627 itcm_i_29925 29926 taxuspine a 10417482 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_20833 | TCMID_I_31983 itcm_i_29926 29927 1',3,3',4',6'-pentakis-o-(3-methylbutanoyl)-β-d-fructofuranosyl α-d-glucopyranoside 10417679 CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CC(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CC(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C 0 TCMID_I_16848 itcm_i_29927 29928 bupleuroside ix 10417870 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_2756 itcm_i_29928 29929 10-deacetyl-10-oxo-7-epitaxuyunnine a 10417907 CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_4765 itcm_i_29929 29930 taxayuntin d 10418069 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 3 TCMID_I_20746 itcm_i_29930 29931 crocusatin a 10419390 CC1=C[C@H](CC(C1=O)(C)C)O CC1=C[C@H](CC(C1=O)(C)C)O 0 TCMID_I_4252 itcm_i_29931 29932 (?)-(1r,4s)-p-mentha-2,8-dien-1-hydroperoxide 10419566 CC(=C)[C@H]1CC[C@@](C=C1)(C)OO CC(=C)[C@H]1CC[C@@](C=C1)(C)OO 0 TCMID_I_13712 MOL004000 itcm_i_29932 29933 crocusatin l 10419872 CC1=C(C(CC(=O)C1O)(C)C)CO CC1=C(C(CC(=O)C1O)(C)C)CO 0 TCMID_I_4263 itcm_i_29933 29934 4,5,6-trihydroxy-7-methylphthalide 10420195 CC1=C2C(=C(C(=C1O)O)O)COC2=O CC1=C2C(=C(C(=C1O)O)O)COC2=O 1 TCMID_I_21792 itcm_i_29934 29935 spirodictamdiol,a 10421462 C[C@H]1CCC[C@@]12[C@@H]3[C@H](CCC2=C)C(=C)C(=O)O3 C[C@H]1CCC[C@@]12[C@@H]3[C@H](CCC2=C)C(=C)C(=O)O3 0 TCMID_I_30526 itcm_i_29935 29936 gloeophyllol b 10422040 CC1=C(C2=C(C(=C(C(=C2C1)C)CCOC)C)O)C CC1=C(C2=C(C(=C(C(=C2C1)C)CCOC)C)O)C 1 TCMID_I_8576 itcm_i_29936 29937 5αh-3β,4β-epoxy-14-oxo-guaia-1(10),11(13)-dien-6α,12-olide 10422718 C[C@@]12[C@@H](O1)CC3=C(CC[C@@H]4[C@@H]([C@@H]23)OC(=O)C4=C)C=O C[C@@]12[C@@H](O1)CC3=C(CC[C@@H]4[C@@H]([C@@H]23)OC(=O)C4=C)C=O 0 TCMID_I_7181 itcm_i_29937 29938 4,6,3',4'-tetrahydroxy-2-methoxybenzophenone 10423558 COC1=CC(=CC(=C1C(=O)C2=CC(=C(C=C2)O)O)O)O COC1=CC(=CC(=C1C(=O)C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_21109 itcm_i_29938 29939 7-hydroxy-6-isobutyryl-5-methoxy-2,2-dimethylbenzopyran 10423575 CC(C)C(=O)C1=C(C2=C(C=C1O)OC(C=C2)(C)C)OC CC(C)C(=O)C1=C(C2=C(C=C1O)OC(C=C2)(C)C)OC 1 TCMID_I_10239 itcm_i_29939 29940 Dehydrolirinidine 10423732 CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)O)OC CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)O)OC 3 TCMID_I_35579 itcm_i_29940 29941 isobonducellin 10423880 COC1=CC=C(C=C1)/C=C\2/COC3=C(C2=O)C=CC(=C3)O COC1=CC=C(C=C1)/C=C\2/COC3=C(C2=O)C=CC(=C3)O 2 TCMID_I_11255 itcm_i_29941 29942 lespedezol a4 10423983 COC1=CC2=C(C=C1)C3=C(CO2)C4=CC(=C(C=C4O3)O)O COC1=CC2=C(C=C1)C3=C(CO2)C4=CC(=C(C=C4O3)O)O 3 TCMID_I_12679 itcm_i_29942 29943 5-hydroxy-3,7-dimethoxy-1,4-phenthrene-quinone 10423984 COC1=CC(=C2C(=C1)C=CC3=C2C(=O)C(=CC3=O)OC)O COC1=CC(=C2C(=C1)C=CC3=C2C(=O)C(=CC3=O)OC)O 2 TCMID_I_10034 | TCMID_I_23033 itcm_i_29943 29944 4',6'-dihydroxy-3',5'-dimethyl-2'-methoxychal-cone 10424762 CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O 2 TCMID_I_5856 itcm_i_29944 29945 lasiopulide 10425373 COC(=O)C(=C)[C@@H]1[C@H](C[C@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)O COC(=O)C(=C)[C@@H]1[C@H](C[C@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)O 0 TCMID_I_12536 itcm_i_29945 29946 ehretioside B 10425556 C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N 1 TCMID_I_37089 MOL011352 itcm_i_29946 29947 hernovine 10425723 COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC(=C3OC)O)O COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC(=C3OC)O)O 2 TCMID_I_9453 itcm_i_29947 29948 2-α-acetoxy-cis-cleroda-3,13(z),8(17)-trien-15-oicacid 10426051 CC1=C[C@@H](C[C@H]2[C@@]1(CCC(=C)[C@]2(C)CC/C(=C/C(=O)O)/C)C)O CC1=C[C@@H](C[C@H]2[C@@]1(CCC(=C)[C@]2(C)CC/C(=C/C(=O)O)/C)C)O 0 TCMID_I_143 itcm_i_29948 29949 ent-12r-hydroxylabda-7,13-dien-15,16-olide 10426055 CC1=CC[C@H]2[C@]([C@@H]1C[C@@H](C3=CC(=O)OC3)O)(CCCC2(C)C)C CC1=CC[C@H]2[C@]([C@@H]1C[C@@H](C3=CC(=O)OC3)O)(CCCC2(C)C)C 0 TCMID_I_10295 itcm_i_29949 29950 (s)-(?)-7,8-dimethoxyplatydesmine 10426085 CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)N=C2O1)OC)O CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)N=C2O1)OC)O 2 TCMID_I_6288 itcm_i_29950 29951 phytocassane b 10427023 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H]([C@@H]([C@@H](C3(C)C)O)O)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H]([C@@H]([C@@H](C3(C)C)O)O)O)C 0 TCMID_I_17244 itcm_i_29951 29952 6-O-caffeoyl-D-glucopyranose 10427456 C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O 1 TCMID_I_36111 itcm_i_29952 29953 buxifoliadine d 10428666 CC(=CCC1=C2C(=C(C3=C1NC4=CC=CC=C4C3=O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1NC4=CC=CC=C4C3=O)O)C=CC(O2)(C)C)C 3 TCMID_I_2826 itcm_i_29953 29954 eckstolonol 10429214 C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O 5 TCMID_I_6700 itcm_i_29954 29955 theraphin a 10429493 CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@H](CC)O)O)CC=C(C)C)O CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@H](CC)O)O)CC=C(C)C)O 2 TCMID_I_21297 itcm_i_29955 29956 candesalvone b methyl ester 10429603 CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)OC)O CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)OC)O 1 TCMID_I_3068 itcm_i_29956 29957 rhodesiacridone 10430166 CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(C(=O)OC)O CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(C(=O)OC)O 3 TCMID_I_18769 itcm_i_29957 29958 Thalicpureine 10430190 CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC 3 TCMID_I_35578 itcm_i_29958 29959 nelumol d 10431468 CCO/C(=C\C(C)(C)O)/C/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C CCO/C(=C\C(C)(C)O)/C/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C 1 TCMID_I_15320 itcm_i_29959 29960 ohioensin e 10432048 COC1=C(C2=C(C=C1)[C@H]3[C@H]4[C@H](CC(=O)C5=C4C2=C(C=C5O)OC)C6=CC=CC=C6O3)O COC1=C(C2=C(C=C1)[C@H]3[C@H]4[C@H](CC(=O)C5=C4C2=C(C=C5O)OC)C6=CC=CC=C6O3)O 3 TCMID_I_16013 itcm_i_29960 29961 vibsanin c 10432070 CC(=CCC[C@]1(CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C CC(=CCC[C@]1(CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C 0 TCMID_I_22427 itcm_i_29961 29962 5,2'-dihydroxy-3-methoxy-6,7-(2'',2''-di-methylchromene)-8-(3''', 3'''-dimethylallyl)-flavanone 10433154 CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)OC)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)OC)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C 2 TCMID_I_5971 itcm_i_29962 29963 isomallotochromene 10433453 CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C(=O)C)O CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C(=O)C)O 2 TCMID_I_11519 itcm_i_29963 29964 epipachysamine d 10433924 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C 1 TCMID_I_6992 itcm_i_29964 29965 inoscavin a 10434469 CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O 3 TCMID_I_11078 itcm_i_29965 29966 6-hydroxykaempferol-7-o-glucoside 10434572 C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 3 SMIT15867 TCMID_I_10272 itcm_i_29966 29967 racemosicacid 10436579 C/C(=C/C(=O)O)/C1=C(C2=C(C(=C1O)[C@@H]3[C@H]([C@@H]([C@H](C(O3)CO)O)O)O)O[C@@H]4[C@@H]2O[C@H]([C@@H](C4O)O)CO)O C/C(=C/C(=O)O)/C1=C(C2=C(C(=C1O)[C@@H]3[C@H]([C@@H]([C@H](C(O3)CO)O)O)O)O[C@@H]4[C@@H]2O[C@H]([C@@H](C4O)O)CO)O 1 TCMID_I_18498 itcm_i_29967 29968 segetalins,g 10436647 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)C(C)C C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)C(C)C 1 TCMID_I_29332 itcm_i_29968 29969 lycernuicacid c 10436787 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5C[C@@H]([C@]4(C2)O)O)(C)CO)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5C[C@@H]([C@]4(C2)O)O)(C)CO)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_13165 itcm_i_29969 29970 2'',3''-dihydroochflavone 10437291 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O 5 TCMID_I_5682 itcm_i_29970 29971 5,3'-dihexanoyloxy-3,6, 7,4'-tetramethoxyflavone 10438002 CCCCCC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CCCCC)OC)OC CCCCCC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CCCCC)OC)OC 3 TCMID_I_5535 itcm_i_29971 29972 (+)-5,5'-dimethoxy-9-o-β-d-glucopyranosylsecoisolariciresinol 10438279 COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_6230 itcm_i_29972 29973 dendroside d 10438430 C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC[C@]2(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC[C@]2(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0 TCMID_I_5122 itcm_i_29973 29974 orthosiphol j 10438744 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C 1 TCMID_I_16217 itcm_i_29974 29975 canbisin g 10438919 COC1=C(C=CC(=C1)/C=C(/C(=O)NCCC2=CC=C(C=C2)O)\C(=C/C3=CC(=C(C=C3)O)OC)\C(=O)NCCC4=CC=C(C=C4)O)O COC1=C(C=CC(=C1)/C=C(/C(=O)NCCC2=CC=C(C=C2)O)\C(=C/C3=CC(=C(C=C3)O)OC)\C(=O)NCCC4=CC=C(C=C4)O)O 4 TCMID_I_3088 itcm_i_29975 29976 juncenolidec 10439107 C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_11948 itcm_i_29976 29977 squamostatin b 10439116 CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O)O CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_20230 itcm_i_29977 29978 orthosiphonone a 10439492 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C4=CC=CC=C4)([C@@H]5[C@@]1(C(=O)[C@@](CC5=O)(C)C=C)O)C CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C4=CC=CC=C4)([C@@H]5[C@@]1(C(=O)[C@@](CC5=O)(C)C=C)O)C 2 TCMID_I_16231 itcm_i_29978 29979 gnetuhainin m 10439794 C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=C5C(=C(C=C4)O)[C@@H]([C@H](O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=C5C(=C(C=C4)O)[C@@H]([C@H](O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O 6 TCMID_I_8889 itcm_i_29979 29980 13-acetyl-13-decinmoyltaxchinin b 10439805 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 1 TCMID_I_369 | TCMID_I_26104 itcm_i_29980 29981 (一)一(2R,3R)一1,4-O-diferuloylsecoisolariciresinol 10439806 COC1=C(C=CC(=C1)C[C@H]([C@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C[C@H]([C@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O 4 TCMID_I_42639 itcm_i_29981 29982 pseudostellarin f 10440259 CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO 1 TCMID_I_18054 itcm_i_29982 29983 verpectoside b 10440272 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 TCMID_I_22401 itcm_i_29983 29984 bupleuroside iii 10440422 C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H](C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H](C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_2753 itcm_i_29984 29985 neoruscogenin 1-o-{o-α-l-rhamnopyranosyl-(1→2)-o-[β-d-xylopyranosyl-(1→3)]-α-l-arabinopyranoside} 10440544 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9 0 TCMID_I_15446 itcm_i_29985 29986 reiniose f 10440817 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 TCMID_I_18593 itcm_i_29986 29987 (E)-4-hydroxyhex-2-enoic acid 10441721 CCC(/C=C/C(=O)O)O CCC(/C=C/C(=O)O)O 0 TCMID_I_35395 itcm_i_29987 29988 (?)-(3r)-5-hydroxymellein 10442609 C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)O C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)O 1 TCMID_I_10376 itcm_i_29988 29989 6-c-butyl-dmdp 10443411 CCCCC([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O CCCCC([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O 0 TCMID_I_2792 itcm_i_29989 29990 viscosumicacid 10444703 CC1=C[C@H]2CC=C([C@@H]2[C@@H](C1=O)CC(C)C)C(=O)O CC1=C[C@H]2CC=C([C@@H]2[C@@H](C1=O)CC(C)C)C(=O)O 0 TCMID_I_22519 itcm_i_29990 29991 torilolone 10444938 C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O 0 TCMID_I_21441 itcm_i_29991 29992 glycoborinine 10446329 CC1=CC2=C(C=C1O)NC3=C2C4=C(C=C3)OC(C=C4)(C)C CC1=CC2=C(C=C1O)NC3=C2C4=C(C=C3)OC(C=C4)(C)C 3 TCMID_I_8821 itcm_i_29992 29993 9,10-dimethoxycanthin-6-one 10446368 COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC 4 TCMID_I_6214 itcm_i_29993 29994 actinolide b 10446606 CCCCCCCCC/C=C/1\[C@@H]([C@](OC1=O)(C)OC)O CCCCCCCCC/C=C/1\[C@@H]([C@](OC1=O)(C)OC)O 0 TCMID_I_587 itcm_i_29994 29995 piperolactam b 10447197 COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O)OC COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O)OC 3 TCMID_I_17450 itcm_i_29995 29996 goniothalactam 10447198 COC1=C(C2=C3C=C(C=CC3=CC4=C2C(=C1)C(=O)N4)O)OC COC1=C(C2=C3C=C(C=CC3=CC4=C2C(=C1)C(=O)N4)O)OC 3 TCMID_I_8944 itcm_i_29996 29997 heliotropinone b 10447644 CC12CCCC(=C)C1CC3=C(C2)C(=O)C(=C(C3=O)OC)OC CC12CCCC(=C)C1CC3=C(C2)C(=O)C(=C(C3=O)OC)OC 0 TCMID_I_9321 itcm_i_29997 29998 chaetoquadrin e 10448796 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CC[C@@H](C[C@H](C)O)O)O CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CC[C@@H](C[C@H](C)O)O)O 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CC1=C2C[C@@]3([C@H](C/C=C(\[C@H]2CC1=O)/C(=O)OC)C(=CC3=O)C(C)C)C CC1=C2C[C@@]3([C@H](C/C=C(\[C@H]2CC1=O)/C(=O)OC)C(=CC3=O)C(C)C)C 0 TCMID_I_19746 itcm_i_30004 30005 bractealine 10450195 CC(=C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@]3(CC2)OC)(C)C)C)O CC(=C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@]3(CC2)OC)(C)C)C)O 0 TCMID_I_2584 itcm_i_30005 30006 dihydroxanthohumol 10450920 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C 2 TCMID_I_5741 itcm_i_30006 30007 chaetoquadrin g 10451022 C[C@H]1CC(=O)C=C(O1)[C@H](C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC C[C@H]1CC(=O)C=C(O1)[C@H](C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC 2 TCMID_I_3446 itcm_i_30007 30008 7-o-methoxypraecansone b 10452362 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\OC)OC)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\OC)OC)C 2 TCMID_I_14068 itcm_i_30008 30009 rabdocoetsin b 10452999 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@](C2)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)C 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C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2C(=O)OC)C)OC(=O)C 1 TCMID_I_12267 itcm_i_30013 30014 isohelianol 10455281 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCCO)C)C)C C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCCO)C)C)C 0 TCMID_I_11448 itcm_i_30014 30015 taxuspine g 10455595 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_20839 itcm_i_30015 30016 chaksine 10456429 C[C@@H]1CCC[C@H](C(=O)OC[C@@H](CCC[C@H](C(=O)OC1)C2CN=C(N2)N)C)C3CN=C(N3)N C[C@@H]1CCC[C@H](C(=O)OC[C@@H](CCC[C@H](C(=O)OC1)C2CN=C(N2)N)C)C3CN=C(N3)N 0 SMIT14624 TCMID_I_3452 itcm_i_30016 30017 garciniaxanthone e 10457167 CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C 3 TCMID_I_8211 itcm_i_30017 30018 caesalmin c 10457606 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C 1 TCMID_I_2865 itcm_i_30018 30019 irisolidone-7-o-α-d-glucoside 10457679 COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_11169 | TCMID_I_14732 itcm_i_30019 30020 n-tigloylbuxahyrcanine 10458051 C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2(CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@H](C)N(C)C)C)O C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2(CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@H](C)N(C)C)C)O 0 TCMID_I_21358 itcm_i_30020 30021 mallotophilippen e 10458296 CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C 2 TCMID_I_13430 itcm_i_30021 30022 ophiorine b 10459072 C=C[C@@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@@H]2C(=O)[O-])O[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C=C[C@@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@@H]2C(=O)[O-])O[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_16142 itcm_i_30022 30023 sennidin b 10459879 C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O 4 TCMID_I_19732 MOL002274 itcm_i_30023 30024 taiwanhomoflavone a 10460859 CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC 6 TCMID_I_20609 itcm_i_30024 30025 neobospectin b 10461145 C/C=C/C1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC(C)CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC C/C=C/C1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC(C)CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC 3 TCMID_I_15337 itcm_i_30025 30026 crocin 3 10461942 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O 0 TCMID_I_4250 itcm_i_30026 30027 woorenoside iii 10462037 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O 2 TCMID_I_22713 itcm_i_30027 30028 uvaribonone 10462055 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCC(=O)CCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCC(=O)CCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O 0 TCMID_I_22281 itcm_i_30028 30029 sphingolipid lipids01-521 10462735 CCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O CCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O 0 TCMID_I_20138 itcm_i_30029 30030 taxchinin e 10462754 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_20757 itcm_i_30030 30031 ciliatoside a 10462924 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC 3 TCMID_I_3638 itcm_i_30031 30032 quercetin-3-o-(6''-feruloyl)-β-d-galactopyra-noside 10463057 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O 4 TCMID_I_18338 itcm_i_30032 30033 10-deacetyltaxuyunnine a 10463072 CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_4786 itcm_i_30033 30034 saundersioside f 10463340 C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)C=O)O)C=C(C)C C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)C=O)O)C=C(C)C 1 TCMID_I_19396 itcm_i_30034 30035 achyranthoside i 10463938 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_543 itcm_i_30035 30036 senegose l 10464150 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 3 TCMID_I_19711 itcm_i_30036 30037 scillasaponin f 10464164 C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O 0 TCMID_I_19507 itcm_i_30037 30038 uncinine 10466079 CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C 0 TCMID_I_22198 itcm_i_30038 30039 10α-h-furanoligularenone 10466401 C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC3=C(C2)OC=C3C)C C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC3=C(C2)OC=C3C)C 1 TCMID_I_8019 | TCMID_I_30987 itcm_i_30039 30040 5αh-2β-hydroxyguaia-3(4),10(14),11(13)-trien-6α,12-olide 10467096 CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O 0 TCMID_I_10154 itcm_i_30040 30041 2,6,4-trihydroxy-4-methoxybenzophenone 10467773 COC1=CC(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O COC1=CC(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O 2 TCMID_I_28413 | TCMID_I_43335 itcm_i_30041 30042 rdoperoxide 10468127 C[C@@H]1CC(=O)C2=C1[C@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O C[C@@H]1CC(=O)C2=C1[C@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O 0 TCMID_I_26543 itcm_i_30042 30043 12,13-dehydrogeranylgeraniol 10469408 CC(=C/C=C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C CC(=C/C=C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C 0 TCMID_I_4919 itcm_i_30043 30044 sulfoorientalol c 10470100 CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)/CC1 CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)/C(=C/S(=O)(=O)O)/CC1 0 SMIT17828 TCMID_I_20458 itcm_i_30044 30045 aglaithioduline 10470425 CS/C=C/C(=O)NCCCCNC(=O)CC1=CC=CC=C1 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COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)CO)CO)O 2 TCMID_I_15315 itcm_i_30051 30052 ialibinone c 10473587 CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O 0 TCMID_I_10930 itcm_i_30052 30053 ialibinone d 10473588 CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O CCC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O 0 TCMID_I_10931 itcm_i_30053 30054 romucosine b 10473653 COC1=C2C3=CC=CC=C3C[C@H]4C2=C(CCN4C(=O)OC)C(=C1O)Cl COC1=C2C3=CC=CC=C3C[C@H]4C2=C(CCN4C(=O)OC)C(=C1O)Cl 2 TCMID_I_18887 itcm_i_30054 30055 (?)-epigallocatechin 4-(2-hydroxyethyl)thioether 10474996 C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O 2 TCMID_I_6923 itcm_i_30055 30056 3β-methoxyxuulanin 10475006 CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3OC)OC)C4=CC=CC=C4)OC)C CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3OC)OC)C4=CC=CC=C4)OC)C 2 TCMID_I_14098 itcm_i_30056 30057 taxuyunnine d 10476230 CC1=C2C(=O)C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C CC1=C2C(=O)C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C 0 TCMID_I_20860 itcm_i_30057 30058 ancistrobertsonine D 10476498 C[C@H]1CC2=CC(=C(C(=C2[C@H](N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O C[C@H]1CC2=CC(=C(C(=C2[C@H](N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O 3 TCMID_I_35976 itcm_i_30058 30059 peperomin e 10476763 COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)C3=C)C4=CC5=C(C(=C4)OC)OCO5 COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)C3=C)C4=CC5=C(C(=C4)OC)OCO5 2 TCMID_I_16893 itcm_i_30059 30060 29-nor-22-hopanol 10476918 C[C@@H]([C@@H]1CC[C@]2([C@H]1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O C[C@@H]([C@@H]1CC[C@]2([C@H]1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)O 0 TCMID_I_15747 itcm_i_30060 30061 daurioxoisoporphine a 10477546 COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)NCCC5=CC=C(C=C5)O)OC COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)NCCC5=CC=C(C=C5)O)OC 4 TCMID_I_4688 itcm_i_30061 30062 petalopurpurenol 10478165 CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)C)C CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)C)C 3 TCMID_I_16994 itcm_i_30062 30063 taraxastane-3β,20α-diol 10478653 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@@]1(C)O)C)C)C)(C)C)O)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@@]1(C)O)C)C)C)(C)C)O)C 0 TCMID_I_20681 itcm_i_30063 30064 piperaduncin a 10480725 CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C 3 TCMID_I_17416 itcm_i_30064 30065 caesalmin e 10480816 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C 1 TCMID_I_2867 itcm_i_30065 30066 cowanol 10480887 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\CO)O)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\CO)O)O)OC)/C)C 3 TCMID_I_4201 itcm_i_30066 30067 (25R)-5β-spirostane-1 β, 2β, 3β, 4β, 5β, 6β-hexol 10480960 C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@]6([C@@]5([C@@H]([C@@H]([C@@H]([C@@H]6O)O)O)O)C)O)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@]6([C@@]5([C@@H]([C@@H]([C@@H]([C@@H]6O)O)O)O)C)O)O)C)C)OC1 0 TCMID_I_41986 itcm_i_30067 30068 ophiorine a 10481507 C=C[C@@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@H]2C(=O)[O-])O[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C=C[C@@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@H]2C(=O)[O-])O[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_16141 itcm_i_30068 30069 ardisiaquinone b 10482057 CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O 0 TCMID_I_1630 itcm_i_30069 30070 (4 e,6 e,2s,3r)-2-n-docosanoyl-4,6-tetra-decasphingadienine 10482997 CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O 0 TCMID_I_6537 itcm_i_30070 30071 (5s)-5-carboxystrictosidine 10483216 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_3184 itcm_i_30071 30072 japoangelol B 10483256 CCCCCCC/C=C\C(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O CCCCCCC/C=C\C(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O 3 TCMID_I_38278 itcm_i_30072 30073 annocatacin a 10483311 CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O 0 TCMID_I_1294 itcm_i_30073 30074 annocatacin b 10483312 CCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O CCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]2CC[C@H](O2)CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O 0 TCMID_I_1295 itcm_i_30074 30075 6'',7''-dihydro-5',5'''-dicapsaicin 10483873 CC(C)CCCCCCC(=O)NCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CNC(=O)CCCC/C=C/C(C)C)OC)O CC(C)CCCCCCC(=O)NCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CNC(=O)CCCC/C=C/C(C)C)OC)O 2 TCMID_I_5587 itcm_i_30075 30076 19-debenzoyl-19-acetyltaxinine 10484056 CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)O)OC(=O)C 0 TCMID_I_26021 itcm_i_30076 30077 procumbenoside a 10484309 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC 3 TCMID_I_17858 | TCMID_I_36938 itcm_i_30077 30078 collettinside ii 10485052 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_3923 itcm_i_30078 30079 kaempferol 3-o-β-d-glucopyranosyl-(1-2)-α-l-rhamnopyranoside 10485148 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O 3 TCMID_I_12050 | TCMID_I_26473 itcm_i_30079 30080 scabioside b 10485214 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O 0 TCMID_I_19428 itcm_i_30080 30081 taxchinin j 10485273 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O 2 TCMID_I_20761 itcm_i_30081 30082 stigmast-3-o-beta-d-glucopyanosyl-6-hexadecanoate 10485542 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(C)/C=C/[C@H](CC)C(C)C)C)C)O)O)O CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5C(C)/C=C/[C@H](CC)C(C)C)C)C)O)O)O 0 TCMID_I_25248 itcm_i_30082 30083 reiniose i 10486649 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 3 TCMID_I_18596 itcm_i_30083 30084 tenuifoliose o 10486650 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C 3 TCMID_I_20937 itcm_i_30084 30085 Thalictroidine 10489834 CN1CCCCC1CC(=O)C2=CC=C(C=C2)O CN1CCCCC1CC(=O)C2=CC=C(C=C2)O 1 TCMID_I_36283 itcm_i_30085 30086 (4r)-3β,14-dihydroxycadin-10(15)-ene 10490140 C[C@@H]1C[C@H]2[C@@H](CCC(=C)[C@@H]2C[C@@H]1O)C(C)CO C[C@@H]1C[C@H]2[C@@H](CCC(=C)[C@@H]2C[C@@H]1O)C(C)CO 0 TCMID_I_5783 itcm_i_30086 30087 3-(3, 4-dihydroxyphenyl)-2-hydroxypropanoate 10490202 COC1=C(C=C(C=C1)C[C@H](C(=O)OC)O)OC COC1=C(C=C(C=C1)C[C@H](C(=O)OC)O)OC 1 TCMID_I_30488 itcm_i_30087 30088 7-methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin 10493702 CC(C)(/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O CC(C)(/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O 2 TCMID_I_31559 itcm_i_30088 30089 1-oxo-salvibretol 10495322 CC1=C2C(=O)CC[C@]([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)C)(C)O CC1=C2C(=O)CC[C@]([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)C)(C)O 1 TCMID_I_16404 itcm_i_30089 30090 irilin d 10495590 COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O 3 TCMID_I_11154 itcm_i_30090 30091 griffithdione 10495999 CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC 3 TCMID_I_9005 itcm_i_30091 30092 mucicacid 1,4-lactone 3-o-gallate 10497596 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](C(=O)O[C@H]2[C@@H](C(=O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](C(=O)O[C@H]2[C@@H](C(=O)O)O)O 1 TCMID_I_15004 itcm_i_30092 30093 1-epi-dioncophylline b 10498940 C[C@@H]1CC2=C([C@@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O C[C@@H]1CC2=C([C@@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O 3 TCMID_I_6895 itcm_i_30093 30094 9α-acetoxycumambrin a 10498987 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C)C(=C)C(=O)O3 CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C)C(=C)C(=O)O3 0 TCMID_I_148 itcm_i_30094 30095 helivypolide e 10499758 C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H](O2)C(=O)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)(C)O C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H](O2)C(=O)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)(C)O 0 TCMID_I_9324 itcm_i_30095 30096 derrisisoflavone f 10502340 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C(C4)O)(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C(C4)O)(C)C)O)C 3 TCMID_I_5233 itcm_i_30096 30097 inflexin 10502865 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C 0 TCMID_I_11050 | TCMID_I_31313 itcm_i_30097 30098 glabcensin c 10505290 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)O)(C)C)OC(=O)C)O)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)O)(C)C)OC(=O)C)O)C)C(=O)C2=C 0 TCMID_I_8463 itcm_i_30098 30099 glabcensin p 10506254 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)[C@@H]2COC CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)[C@@H]2COC 0 TCMID_I_8476 itcm_i_30099 30100 hymenoside d 10506817 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC(=C(C=C2)O)O)OC(=O)CC3=CC=C(C=C3)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC(=C(C=C2)O)O)OC(=O)CC3=CC=C(C=C3)O 2 TCMID_I_10846 itcm_i_30100 30101 taxane 5 10506947 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO)OC(=O)C)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO)OC(=O)C)O)C)O)OC(=O)C 0 TCMID_I_20736 itcm_i_30101 30102 aristoloterpete 10507017 C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O 3 TCMID_I_1726 | TCMID_I_1727 itcm_i_30102 30103 Justicidinoside B 10507308 COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO5)OC COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO5)OC 3 TCMID_I_36942 itcm_i_30103 30104 gardnerilin b 10507518 CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O 0 TCMID_I_8232 itcm_i_30104 30105 gardnerilin a 10508035 CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O 0 SMIT15510 TCMID_I_8231 itcm_i_30105 30106 1α,2α,6β-triacetoxy-8α-isobutanoyloxy-9β-ben-zoyloxy-13-(α-methyl)butanoyloxy-4β-hy-droxy-β-dihydroagarofuran 10509068 CCC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@](C13C(C([C@H](C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C CCC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@](C13C(C([C@H](C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C 1 TCMID_I_21509 itcm_i_30106 30107 saundersioside e 10509789 C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)C=O)O)C=C(C)C C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)C=O)O)C=C(C)C 1 TCMID_I_19395 itcm_i_30107 30108 saundersioside c 10509953 C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C=O)O)C=C(C)C C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C=O)O)C=C(C)C 0 TCMID_I_19393 itcm_i_30108 30109 abutiloside f 10509979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CO)O)O)O 0 TCMID_I_40 itcm_i_30109 30110 trigoneoside xib 10509988 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_21660 | TCMID_I_27399 itcm_i_30110 30111 1β,2α-dihydroxyspirosta-5,25(27)-dien-3β-ylo-α-l-rhamnopyranosyl-(1→2)-o-[β-d-glu-copyranosyl-(1→4)]-β-d-galactopyranoside 10510018 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H]([C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)O[C@]19CCC(=C)CO9 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H]([C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)O[C@]19CCC(=C)CO9 0 TCMID_I_6124 itcm_i_30111 30112 atomb of a 3-decane 10511085 [2H]C(C([2H])([2H])[2H])C([2H])([2H])[2H] [2H]C(C([2H])([2H])[2H])C([2H])([2H])[2H] 0 TCMID_I_43072 itcm_i_30112 30113 2-hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol 10513000 CC(=C)C#CC1=C(C=CC(=C1CO)OC)O CC(=C)C#CC1=C(C=CC(=C1CO)OC)O 1 TCMID_I_10417 itcm_i_30113 30114 19-nor-ent-kaurane-4α,16β,17-triol 10518902 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)O 0 TCMID_I_15757 | TCMID_I_1326 itcm_i_30114 30115 (3s,5s)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene 10519199 CO[C@@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 CO[C@@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 2 TCMID_I_10411 itcm_i_30115 30116 phytocassane e 10519496 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](CC(=O)C3(C)C)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](CC(=O)C3(C)C)O)C 0 TCMID_I_17247 itcm_i_30116 30117 dorsmanin b 10524567 CC1(CCC2=CC3=C(C=C2O1)OC(CC3=O)C4=CC5=C(C=C4)OC(CC5)(C)C)C CC1(CCC2=CC3=C(C=C2O1)OC(CC3=O)C4=CC5=C(C=C4)OC(CC5)(C)C)C 2 TCMID_I_6561 itcm_i_30117 30118 3-epi-o-methyl-scilliphaeosidin 10525865 C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC 1 TCMID_I_6969 itcm_i_30118 30119 pumilaside A 10526066 CC(C)[C@@H]1CC[C@@]2([C@H](CC[C@]([C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)O)C CC(C)[C@@H]1CC[C@@]2([C@H](CC[C@]([C@H]2[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)O)C 0 TCMID_I_32462 itcm_i_30119 30120 kosamol q 10527176 CC(CO)C(CC=C(C)C)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O CC(CO)C(CC=C(C)C)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O 2 TCMID_I_12277 itcm_i_30120 30121 camaldulenic acid 10528366 C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C 0 TCMID_I_36049 itcm_i_30121 30122 25(27)-ene-1β,2β,3β,4β,5β,7α-hexaol-spirost-6-one 10529169 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@]5([C@@]4([C@@H]([C@@H]([C@@H]([C@@H]5O)O)O)O)C)O)C)O[C@]16CCC(=C)CO6 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@]5([C@@]4([C@@H]([C@@H]([C@@H]([C@@H]5O)O)O)O)C)O)C)O[C@]16CCC(=C)CO6 0 TCMID_I_36977 | TCMID_I_42112 itcm_i_30122 30123 2'-n-norfangchinoline 10531531 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC 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C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C)[C@@H](CCC(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C)[C@@H](CCC(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_21679 itcm_i_30126 30127 sibiricose a4 10533120 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)CO 2 TCMID_I_19850 itcm_i_30127 30128 trigoneoside iiia 10533758 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_21653 itcm_i_30128 30129 cercidinin a 10533860 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O 5 TCMID_I_3418 itcm_i_30129 30130 gladiatoside,a3 10534092 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O 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COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2 COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2 4 TCMID_I_1380 itcm_i_30135 30136 madolin s 10538538 CC(CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC CC(CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC 0 TCMID_I_13338 itcm_i_30136 30137 acutifolone a 10539422 C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)C=C)C(=O)OC)C C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)C=C)C(=O)OC)C 0 TCMID_I_600 itcm_i_30137 30138 12,13-dihydro-12,13-epoxybabakuchiol 10540133 CC1(C(O1)CCC(C)(C=C)/C=C/C2=CC=C(C=C2)O)C CC1(C(O1)CCC(C)(C=C)/C=C/C2=CC=C(C=C2)O)C 1 TCMID_I_42386 itcm_i_30138 30139 8,11,13,15-abietatetraen-19-oicacid 10542109 CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C 1 TCMID_I_5 itcm_i_30139 30140 13-epi-2-oxo-kolavelool 10542571 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C 0 TCMID_I_6987 itcm_i_30140 30141 (3s,5s)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene 10544128 CCO[C@@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 CCO[C@@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 2 TCMID_I_10099 itcm_i_30141 30142 kuhistanol f 10546329 C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)CC/C(=C/CC2=C(C=CC(=C2)C(=O)O)O)/C)C C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)CC/C(=C/CC2=C(C=CC(=C2)C(=O)O)O)/C)C 1 TCMID_I_12320 itcm_i_30142 30143 aquiledine 10546979 C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O 2 TCMID_I_1541 itcm_i_30143 30144 palmatrubine 10547386 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O 3 TCMID_I_32463 | TCMID_I_36804 itcm_i_30144 30145 biondinin a 10547412 COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC COC1=C(C=C(C=C1)C2C(C3=CC(=C(C=C3CCCO2)OC)O)CO)OC 2 TCMID_I_2387 itcm_i_30145 30146 taxezopidine c 10548545 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)O)C)OC(=O)C)O 0 TCMID_I_20766 itcm_i_30146 30147 (+)-purpurin 2 10548657 CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C[C@H](O4)C5=CC=CC=C5)OC1(C)C CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C[C@H](O4)C5=CC=CC=C5)OC1(C)C 2 TCMID_I_18209 itcm_i_30147 30148 25β-hydroxyverazine 10549683 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C5=NC[C@](CC5)(C)O C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C5=NC[C@](CC5)(C)O 0 TCMID_I_36153 itcm_i_30148 30149 Bakkenolidc-K 10549952 C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@@]13C(=C)COC3=O)C)C)OC(=O)C(C)C C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@@]13C(=C)COC3=O)C)C)OC(=O)C(C)C 0 TCMID_I_35675 itcm_i_30149 30150 lemmaphylla-7,21-dien-3β-ol 10550385 CC(=CCC[C@@]1(CC[C@@]2(C3=CC[C@@H]4[C@@]([C@H]3CC[C@]2(C1)C)(CC[C@@H](C4(C)C)O)C)C)C)C CC(=CCC[C@@]1(CC[C@@]2(C3=CC[C@@H]4[C@@]([C@H]3CC[C@]2(C1)C)(CC[C@@H](C4(C)C)O)C)C)C)C 0 TCMID_I_12614 itcm_i_30150 30151 romucosine g 10550521 COC1=C(C=C2C(=C1)C[C@H]3C4=C(CCN3C(=O)OC)C(=C(C(=C24)OC)OC)OC)OC COC1=C(C=C2C(=C1)C[C@H]3C4=C(CCN3C(=O)OC)C(=C(C(=C24)OC)OC)OC)OC 2 TCMID_I_18891 itcm_i_30151 30152 ericine g 10552092 CC(C)C(=O)CC[C@@]1(CC[C@@]2([C@@H](C1=O)CC=C3[C@@H]4[C@@H]2OC5C4(C(C(C3O)(CO5)O)O)O)C)C CC(C)C(=O)CC[C@@]1(CC[C@@]2([C@@H](C1=O)CC=C3[C@@H]4[C@@H]2OC5C4(C(C(C3O)(CO5)O)O)O)C)C 0 TCMID_I_7264 itcm_i_30152 30153 11-octadecanoic acid,methyl ester 10552895 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 0 TCMID_I_42951 itcm_i_30153 30154 pauciflorine b 10552945 COC1=C(C2=C(C=C1)[C@]34CCN(C3=O)CCCC5=CC[C@@]4(N2C(=O)OC)[C@@](C5)(C(=O)OC)O)OC COC1=C(C2=C(C=C1)[C@]34CCN(C3=O)CCCC5=CC[C@@]4(N2C(=O)OC)[C@@](C5)(C(=O)OC)O)OC 1 TCMID_I_16720 itcm_i_30154 30155 1,3-o-dicaffeoyl,quinic,acid 10554540 CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_27964 | TCMID_I_31584 itcm_i_30155 30156 japoangelol C 10554599 CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O 3 TCMID_I_32465 itcm_i_30156 30157 celastrine b 10555115 C[C@@H]1C[C@@H]([C@@H]([C@@]2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 C[C@@H]1C[C@@H]([C@@H]([C@@]2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 2 TCMID_I_3367 itcm_i_30157 30158 epicalyxin b 10555277 COC1=C(C(=C(C(=C1)O)[C@H](/C=C/C[C@H](CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)[C@H](/C=C/C[C@H](CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O 4 TCMID_I_6842 | TCMID_I_6848 itcm_i_30158 30159 resveratrol(e)-dehydrodimer 11'-o-β-d-gluco-pyranoside 10555800 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=CC(=C6)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=CC(=C6)O)O)O 4 TCMID_I_18631 itcm_i_30159 30160 13-decinmoyl-9-deacetyltaxchinin b 10555990 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C5=CC=CC=C5 1 TCMID_I_4850 itcm_i_30160 30161 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COC1=CC2=CC3=C(COC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC 3 TCMID_I_5278 | TCMID_I_35506 itcm_i_30248 30249 mucicacid 1,4-lactone methyl ester 2-o-gallate 10618352 COC(=O)[C@H]([C@H]1[C@@H]([C@H](C(=O)O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O COC(=O)[C@H]([C@H]1[C@@H]([C@H](C(=O)O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O 1 TCMID_I_15006 itcm_i_30249 30250 3-α,12α-scilliphaeosidin 10621012 C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O 1 TCMID_I_19512 itcm_i_30250 30251 mulberrofuran y 10621441 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)/C)C 3 TCMID_I_15048 itcm_i_30251 30252 24-methylcholesta-5,24(28)-diene-3β,7β,19-triol 10622549 C[C@H](CCC(=C)C(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C)O C[C@H](CCC(=C)C(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C)O 0 TCMID_I_14220 itcm_i_30252 30253 rocaglamide derivative 7 10623340 COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)O)O 3 TCMID_I_18872 itcm_i_30253 30254 25(r)-3-oxo-24-methylenecycloartan-26-ol 10623623 C[C@H](CCC(=C)C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C C[C@H](CCC(=C)C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C 0 TCMID_I_16370 itcm_i_30254 30255 lungshengenin f 10624422 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C 0 TCMID_I_13075 itcm_i_30255 30256 glabcensin d 10624968 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C 0 TCMID_I_8464 itcm_i_30256 30257 1α,20r-hydroxyecdysone 10625088 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O 0 TCMID_I_10062 itcm_i_30257 30258 3'-hydroxy-n-demethylrocaglamide 10625427 CNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5 CNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5 3 TCMID_I_9980 itcm_i_30258 30259 faurine 10625428 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5CO)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)OC5=CC(=C(C=C5CO)OC)OC)OC 3 TCMID_I_39478 itcm_i_30259 30260 dihydrodehydrodiconiferyl alcohol 4'-o-β-d-glucoside 10625848 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CCCO COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CCCO 2 TCMID_I_5582 itcm_i_30260 30261 gemichalcone c 10626094 C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC 3 TCMID_I_8261 itcm_i_30261 30262 bisacutifolone b 10626281 C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)[C@H]3CC[C@H](C4=C3C(=O)[C@]5([C@@H](CC[C@]5([C@@H]4C)C)C)C(=O)OC)O)C(=O)OC)C C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)[C@H]3CC[C@H](C4=C3C(=O)[C@]5([C@@H](CC[C@]5([C@@H]4C)C)C)C(=O)OC)O)C(=O)OC)C 0 TCMID_I_2432 itcm_i_30262 30263 orbiculin a 10627032 C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C 2 TCMID_I_16152 itcm_i_30263 30264 cis-annocin-10-one 10627322 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O 0 TCMID_I_1316 itcm_i_30264 30265 2'-hydroxytaxine ii 10628208 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_10737 | TCMID_I_31125 itcm_i_30265 30266 macrophylloside b 10629539 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O)C)C)C)O)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O)C)C)C)O)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O 0 TCMID_I_7624 itcm_i_30268 30269 2-hydroxyacorenone 10633587 C[C@H]1C[C@H]([C@H]([C@]12CC=C(C(=O)C2)C)C(C)C)O C[C@H]1C[C@H]([C@H]([C@]12CC=C(C(=O)C2)C)C(C)C)O 0 TCMID_I_32470 itcm_i_30269 30270 guaidiol,a 10633702 CC(=C)[C@@H]1CC[C@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O CC(=C)[C@@H]1CC[C@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O 0 TCMID_I_28674 MOL004051 itcm_i_30270 30271 2,2,5-trihydroxy-4-methoxybenzophenone 10635054 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C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O 3 TCMID_I_3610 itcm_i_30353 30354 taxezopidine h 10698948 CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_20771 itcm_i_30354 30355 withanoside v 10700345 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)C CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)C 0 TCMID_I_22693 itcm_i_30355 30356 ageratoside c1 10700591 C[C@@]12CCC3[C@@](C1CC=C4[C@]2(C[C@H]([C@]56C4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C C[C@@]12CCC3[C@@](C1CC=C4[C@]2(C[C@H]([C@]56C4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C 0 TCMID_I_735 itcm_i_30356 30357 taxuspine a 10700798 CCC(C)CCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O CCC(C)CCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_20825 itcm_i_30357 30358 7-(beta-xylosyl)-10-deacetyltaxol d 10700969 CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O 2 TCMID_I_32249 itcm_i_30358 30359 latifoloside j 10701052 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C 0 TCMID_I_12551 itcm_i_30359 30360 5-hydroxy-lactara-6,8-dien-13-oicacid γ-lactone 10704750 C[C@@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O C[C@@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O 0 TCMID_I_10307 | TCMID_I_39600 | TCMID_I_42849 itcm_i_30360 30361 7-o-methyl,derivatives,2 10705590 CC(=O)NCCC1=CC2=C(N1C)C=C(C=C2)OC CC(=O)NCCC1=CC2=C(N1C)C=C(C=C2)OC 2 TCMID_I_29424 itcm_i_30361 30362 kikkanol A 10706137 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@]2([C@@H]1O)O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@]2([C@@H]1O)O)O)C 0 TCMID_I_32479 itcm_i_30362 30363 griffithazanone a 10706277 C[C@H]1[C@H](C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O C[C@H]1[C@H](C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O 1 TCMID_I_9003 itcm_i_30363 30364 methyl labd-13e-en-15-oate 10710864 C[C@H]1CC[C@@H]2[C@@]([C@H]1CC/C(=C/C(=O)OC)/C)(CCCC2(C)C)C C[C@H]1CC[C@@H]2[C@@]([C@H]1CC/C(=C/C(=O)OC)/C)(CCCC2(C)C)C 0 TCMID_I_14538 itcm_i_30364 30365 anthemolide a 10710958 CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@H]([C@]1(C)O)C=C[C@@]3(C)O)OC(=O)C2=C CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@H]([C@]1(C)O)C=C[C@@]3(C)O)OC(=O)C2=C 0 TCMID_I_1354 itcm_i_30365 30366 deisobutyryl bakkenolide h 10711913 C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)O C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)O 0 TCMID_I_4988 itcm_i_30366 30367 leopersin d 10712843 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O 0 TCMID_I_12645 itcm_i_30367 30368 mucicacid 1,4-lactone methyl ester 5-o-gallate 10713382 COC(=O)[C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O COC(=O)[C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O 1 TCMID_I_15007 itcm_i_30368 30369 leopersin h 10713942 C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)CC(=O)OC4)C)(C)CO)O C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)CC(=O)OC4)C)(C)CO)O 0 TCMID_I_12650 itcm_i_30369 30370 excisanin g 10714063 CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)[C@H](C4=O)CO)O)CO)O)C CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)[C@H](C4=O)CO)O)CO)O)C 0 TCMID_I_7679 itcm_i_30370 30371 8-o-methyldioncophyllinol b 10715588 C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)OC)O C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)OC)O 3 TCMID_I_14318 itcm_i_30371 30372 cudraxanthone r 10716607 CC(C)(C=C)C1=C2C(=C(C3=C1OC4=C(C3=O)C=CC(=C4O)O)O)CC(O2)C(C)(C)O CC(C)(C=C)C1=C2C(=C(C3=C1OC4=C(C3=O)C=CC(=C4O)O)O)CC(O2)C(C)(C)O 3 TCMID_I_4345 itcm_i_30372 30373 vibsanin k 10718318 CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)CO)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)CO)CC(=O)C)C 0 TCMID_I_22432 itcm_i_30373 30374 (r)-oct-1-en-3-yl o-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranoside 10718455 CCCCC[C@H](C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O CCCCC[C@H](C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 0 TCMID_I_15975 itcm_i_30374 30375 3,11-dioxoolean-12-en-28-oic acid 10719674 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)C)(C)C 0 TCMID_I_36468 itcm_i_30375 30376 maesagenin a 10719817 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)C=O)O)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)C=O)O)C)C)(C)C)O 0 SMIT16406 TCMID_I_13342 itcm_i_30376 30377 glabcensin m 10719998 CC(=O)O[C@@H]1[C@H]2[C@@](C[C@@H]([C@@H](C2(C)C)OC(=O)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)[C@@H](C4=C)O)O)C CC(=O)O[C@@H]1[C@H]2[C@@](C[C@@H]([C@@H](C2(C)C)OC(=O)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)[C@@H](C4=C)O)O)C 0 TCMID_I_8473 itcm_i_30377 30378 lespedezol b2 10720420 C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=C(C(=C4)O)CC5=C(OC6=C5C=CC(=C6)O)C7=C(C=C(C=C7)O)O C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=C(C(=C4)O)CC5=C(OC6=C5C=CC(=C6)O)C7=C(C=C(C=C7)O)O 6 TCMID_I_12683 itcm_i_30378 30379 rocaglamide derivative 4 10720804 COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)OC COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)OC 3 TCMID_I_18869 itcm_i_30379 30380 rocaglamide derivative 9 10721063 COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)OC=O)O COC1=CC2=C(C(=C1)OC)[C@@]3([C@@H]([C@@H]([C@H]([C@@]3(O2)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6)C(=O)OC)OC=O)O 3 TCMID_I_18874 itcm_i_30380 30381 19-hydroxy-sarmentogenin-3β-o-β-6-deoxygu-loside 10721430 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)CO)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)CO)O)O)O 0 TCMID_I_10691 itcm_i_30381 30382 glabcensin n 10721923 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)[C@@H](C2=C)O CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)[C@@H](C2=C)O 0 TCMID_I_8474 itcm_i_30382 30383 calyxin l 10722001 COC1=C(C2=C([C@@H](C[C@@H](O2)C3=CC=C(C=C3)O)C[C@H](CCC4=CC=C(C=C4)O)O)C(=C1)O)C(=O)/C=C/C5=CC=C(C=C5)O COC1=C(C2=C([C@@H](C[C@@H](O2)C3=CC=C(C=C3)O)C[C@H](CCC4=CC=C(C=C4)O)O)C(=C1)O)C(=O)/C=C/C5=CC=C(C=C5)O 4 TCMID_I_3021 itcm_i_30383 30384 cis-goniothalamicin 10722235 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Bakkenolide-H 10740108 C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C 0 TCMID_I_35674 | TCMID_I_2122 itcm_i_30412 30413 8-o-isobutyryl-9α-acetoxycumambrin b 10740992 CC1=C[C@@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O3)OO CC1=C[C@@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O3)OO 0 TCMID_I_11289 itcm_i_30413 30414 7-acetoxybonducellpin c 10742713 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)C)O)(C)C 1 TCMID_I_137 itcm_i_30414 30415 mulberrofuranz 10743213 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)OC)/C)C 3 TCMID_I_15049 itcm_i_30415 30416 sublateriol b 10744189 C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(CC(=O)[C@@H](C4(C)C)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(CC(=O)[C@@H](C4(C)C)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO 0 TCMID_I_20426 itcm_i_30416 30417 taxezopidine f 10744913 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_20769 | TCMID_I_31968 itcm_i_30417 30418 3'-hydroxy-8b-ethyl ether-rocaglaticaciddimethylamide 10745233 CCO[C@@]12[C@@H]([C@@H]([C@H]([C@@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C)O CCO[C@@]12[C@@H]([C@@H]([C@H]([C@@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C)O 3 TCMID_I_10096 itcm_i_30418 30419 securigenin-3β-o-β-6-deoxyguloside 10745251 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TCMID_I_14357 itcm_i_30462 30463 14-hydroxyaromadendr-1(10)-en-9-one 10776068 C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)CO C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)CO 0 TCMID_I_9802 itcm_i_30463 30464 2α-hydroxyaromadendr-1(10)-en-9-one 10776069 C[C@@H]1C[C@@H](C2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C)O C[C@@H]1C[C@@H](C2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C)O 0 TCMID_I_9799 itcm_i_30464 30465 13-hydroxyaromadendr-1(10)-en-9-one 10776070 C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)[C@]3(C)CO)C C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)[C@]3(C)CO)C 0 TCMID_I_9801 itcm_i_30465 30466 4'-chloro-2-hydroxyaurone 10778748 C1=CC=C2C(=C1)C(=O)C(O2)(CC3=CC=C(C=C3)Cl)O C1=CC=C2C(=C1)C(=O)C(O2)(CC3=CC=C(C=C3)Cl)O 2 TCMID_I_3557 itcm_i_30466 30467 kikkanol D monoacetate 10780278 CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/COC(=O)C CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/COC(=O)C 0 TCMID_I_39741 | TCMID_I_39743 itcm_i_30467 30468 mumefural 10780542 C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)O C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)O 1 TCMID_I_29411 itcm_i_30468 30469 (1r,2r,4s,6r)-borne-2,6-diol 2-o-beta-d-glucopyranoside 10782800 C[C@@]12C[C@@H](C[C@H]1O)C([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C C[C@@]12C[C@@H](C[C@H]1O)C([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C 0 TCMID_I_26952 itcm_i_30469 30470 langduin b 10784988 C[C@@]12CCCC([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@]4([C@@H]([C@@H]23)O)O)CO)O)(C)C C[C@@]12CCCC([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@]4([C@@H]([C@@H]23)O)O)CO)O)(C)C 0 TCMID_I_12475 itcm_i_30470 30471 adiantulupanone 10787860 CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C 0 TCMID_I_634 itcm_i_30471 30472 lespedezol c1 10788255 CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)OC4=C(C3=O)C=CC(=C4)O)/C)C CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)OC4=C(C3=O)C=CC(=C4)O)/C)C 4 TCMID_I_12685 itcm_i_30472 30473 Bakkenolide-Fa 10788866 C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)CC(C)C)C)C C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)CC(C)C)C)C 0 TCMID_I_35672 itcm_i_30473 30474 14r*,15-epoxyvibsanin c 10788867 CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CC[C@@H]2C(O2)(C)C)CO)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CC[C@@H]2C(O2)(C)C)CO)CC(=O)C)C 0 TCMID_I_7218 | TCMID_I_7219 itcm_i_30474 30475 derrisisoflavone d 10789057 CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)OC)CC(C(=C)C)O)O)C CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)OC)CC(C(=C)C)O)O)C 3 TCMID_I_5231 itcm_i_30475 30476 4'-hydroxyimperatorin 4'-o-beta-d-glucopyranoside 10789629 C/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_27321 itcm_i_30476 30477 29-hydroxy-3-oxo-olean-12-en-28-oic acid 10790565 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2C1)C)C(=O)O)CO C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2C1)C)C(=O)O)CO 0 TCMID_I_27117 itcm_i_30477 30478 (3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one 10791301 C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O 0 SMIT01016 TCMID_I_32087 itcm_i_30478 30479 pannellin 10791693 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C(=O)OC)C6=CC=CC=C6 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C(=O)OC)C6=CC=CC=C6 3 TCMID_I_16606 itcm_i_30479 30480 lushanrubescensin c 10792035 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H](C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H](C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C 0 TCMID_I_13111 | TCMID_I_25554 itcm_i_30480 30481 didehydro-3'-hydroxyaglaiastatin 10792539 COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O 4 TCMID_I_5462 itcm_i_30481 30482 hymenoside b 10793050 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC(=C(C=C2)O)O)OC(=O)CC3=CC(=C(C=C3)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC(=C(C=C2)O)O)OC(=O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_10844 itcm_i_30482 30483 calyxin h 10793085 COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O 4 TCMID_I_3017 itcm_i_30483 30484 3-o-(z)-coumaroylerythrodiol 10793511 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O 1 TCMID_I_4156 itcm_i_30484 30485 24-methylene cycloartanol ferulate 469-36-3 10793902 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C 1 SMIT01157 TCMID_I_14346 itcm_i_30485 30486 taxayuntin f 10794065 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O 1 TCMID_I_20748 itcm_i_30486 30487 taxchinin m 10794584 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O 1 TCMID_I_20763 itcm_i_30487 30488 acankoreoside a 10795959 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 TCMID_I_27016 | TCMID_I_32482 itcm_i_30488 30489 Aesculioside H 10796318 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O 0 TCMID_I_38064 itcm_i_30489 30490 Aesculioside E 10796378 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C/C)/C 0 TCMID_I_38061 itcm_i_30490 30491 Aesculioside F 10796379 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C/C)/C 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CC(=CCC1=CC(=C(C(=C1O)C=O)C#CC(=C)C)O)C CC(=CCC1=CC(=C(C(=C1O)C=O)C#CC(=C)C)O)C 1 TCMID_I_5926 itcm_i_30496 30497 integrifonol a 10801997 CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O)(C[C@H]1O)C)O CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O)(C[C@H]1O)C)O 0 TCMID_I_11091 itcm_i_30497 30498 9'-(3,4-methylenedioxy-phenyl)-nonoicacid 10802552 C1OC2=C(O1)C=C(C=C2)CCCCCCCCC(=O)O C1OC2=C(O1)C=C(C=C2)CCCCCCCCC(=O)O 1 TCMID_I_14374 itcm_i_30498 30499 13α-hydroxyazorellane 10803470 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)C 0 TCMID_I_9808 itcm_i_30499 30500 1,3,5-trihydroxy-4-(3-hydroxy-3-methylbutyl)xanthone 10806296 CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=CC=C3)O)O CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=CC=C3)O)O 3 TCMID_I_21731 itcm_i_30500 30501 (4s,8s)-8,9-dihydroxy-8,9-dihydrocarvone 9-o-β-d-glucopyranoside 10807518 C[C@@]1([C@@H]2CC[C@@](C2)(C1=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C[C@@]1([C@@H]2CC[C@@](C2)(C1=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 0 TCMID_I_5807 | TCMID_I_16069 itcm_i_30501 30502 Cerasonine 10807971 COC1=C(C=C2C(=C1)CCN3C2=CC4=CC(=C(C=C4C3=O)OC)OC)O COC1=C(C=C2C(=C1)CCN3C2=CC4=CC(=C(C=C4C3=O)OC)OC)O 3 TCMID_I_35623 itcm_i_30502 30503 rhicanthin m 10808757 CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC=CC=C3 CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC=CC=C3 2 TCMID_I_18761 itcm_i_30503 30504 bakkenolide g 10810531 C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C 0 TCMID_I_2121 itcm_i_30504 30505 buxifoliadine e 10810695 CC(=CCC1=C2C(=C(C3=C1NC4=C(C3=O)C=CC=C4O)O)CC(O2)C(C)(C)O)C CC(=CCC1=C2C(=C(C3=C1NC4=C(C3=O)C=CC=C4O)O)CC(O2)C(C)(C)O)C 3 TCMID_I_2827 itcm_i_30505 30506 cochinolideβ-glucopyranoside 10812058 C1CC2=C(C(=O)OC2=C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4=CC=CC=C4)O C1CC2=C(C(=O)OC2=C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4=CC=CC=C4)O 1 TCMID_I_3877 itcm_i_30506 30507 derrisisoflavone b 10812165 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CC(C(=C)C)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CC(C(=C)C)O)O)C 3 TCMID_I_5229 itcm_i_30507 30508 integrifoside d 10812635 C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C(=O)C2)C(C)(C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C(=O)C2)C(C)(C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_11095 itcm_i_30508 30509 scutcllonc B 10813520 C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@@H]4[C@]2(O4)C)C)OC(=O)C5=CC=CC=C5)O C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C3=CC(=O)OC3)CC[C@@H]4[C@]2(O4)C)C)OC(=O)C5=CC=CC=C5)O 1 TCMID_I_32488 | TCMID_I_32489 itcm_i_30509 30510 sibiricose a3 10813903 C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O 1 TCMID_I_19849 itcm_i_30510 30511 azadironolide 10814144 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=CC(OC5=O)O)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=CC(OC5=O)O)C)C 0 TCMID_I_2051 itcm_i_30511 30512 gnetuhainin a 10814212 C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8881 itcm_i_30512 30513 changnicacid 10814237 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C 0 TCMID_I_3476 | TCMID_I_15561 | TCMID_I_34204 | TCMID_I_34205 itcm_i_30513 30514 taxuspine k 10814443 CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_20832 itcm_i_30514 30515 justin C 10814927 CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)COC(=O)C CC(=O)OC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)COC(=O)C 2 TCMID_I_32491 itcm_i_30515 30516 sublateriol a 10815397 C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C=C(C(=O)C4(C)C)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C=C(C(=O)C4(C)C)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO 0 TCMID_I_20425 itcm_i_30516 30517 20-o-β-glucopyranosyl 18-hydroxycampto-thecin 10815559 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 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COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O 4 TCMID_I_3012 itcm_i_30521 30522 annopentocin c 10817542 CCCCCCCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O CCCCCCCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O 0 TCMID_I_1322 itcm_i_30522 30523 thapsakone b 10817774 CC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3(C(=O)[C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7 CC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3(C(=O)[C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7 3 TCMID_I_21262 itcm_i_30523 30524 2α,3β,24-trihydroxyurs-12,18-dien-28-oicacid28-o-β-d-glucopyranosyl ester 10817990 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C2=C1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C2=C1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_21844 | TCMID_I_30500 itcm_i_30524 30525 methylcimicifugoside 10818396 C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@@H](O2)OC)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C(C8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@@H](O2)OC)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C(C8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C 0 SMIT01230 TCMID_I_14234 itcm_i_30525 30526 watterose c 10820064 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O 3 TCMID_I_22625 itcm_i_30526 30527 tridecene 10821329 [2H]C(=C)CCCCCCCCCCC [2H]C(=C)CCCCCCCCCCC 0 SMIT17994 TCMID_I_21605 itcm_i_30527 30528 epiacoronene 10823609 C[C@H]1CC(=O)[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C C[C@H]1CC(=O)[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C 0 TCMID_I_32492 itcm_i_30528 30529 (4s)-12-hydroxycadin-10(15)-en-3-one 10823750 C[C@H]1C[C@H]2[C@@H](CCC(=C)[C@@H]2CC1=O)C(C)(C)O C[C@H]1C[C@H]2[C@@H](CCC(=C)[C@@H]2CC1=O)C(C)(C)O 0 TCMID_I_9874 itcm_i_30529 30530 isordoperoxide 10825647 C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O C[C@@H]1CC(=O)C2=C1[C@@H]([C@]3(CC[C@@]2(OO3)C)C(C)C)O 0 TCMID_I_26555 itcm_i_30530 30531 ent-8(14),15-sandaracopimaradiene-2β,18-diol 10828374 C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](C[C@@]3(C)CO)O)C)C=C C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](C[C@@]3(C)CO)O)C)C=C 0 TCMID_I_19220 itcm_i_30531 30532 broussonetine s 10832551 C(CCCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCC[C@@H](CCCO)O C(CCCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCC[C@@H](CCCO)O 0 TCMID_I_2640 itcm_i_30532 30533 neoangustifolin 10835290 CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C 0 TCMID_I_15330 itcm_i_30533 30534 leopersin i 10835902 CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@@]5(O4)CC(=O)OC5)C)(C(=O)O2)C)C CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@@]5(O4)CC(=O)OC5)C)(C(=O)O2)C)C 0 TCMID_I_12651 itcm_i_30534 30535 25r-spirost-4-en-3,12-dione 10836200 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)C)OC1 0 TCMID_I_20202 itcm_i_30535 30536 24-methyl-7-oxocholesta-5,24(28)-diene-3β,19-diol 10836307 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)CO)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)CO)C 0 TCMID_I_14635 itcm_i_30536 30537 adiantulanosterol 10836312 CC(C)CC/C=C(/C)\[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)CO CC(C)CC/C=C(/C)\[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)CO 0 TCMID_I_633 itcm_i_30537 30538 schleicheol 2 10837035 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)C(C)C 0 TCMID_I_32493 itcm_i_30538 30539 glabcensin h 10837262 CC(=O)O[C@H]1C[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C([C@H]1O)(C)C)O)OC(=O)C)C(=O)C4=C)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C([C@H]1O)(C)C)O)OC(=O)C)C(=O)C4=C)O)C 0 TCMID_I_8468 itcm_i_30539 30540 (3e,7e)-2alpha,10beta-diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one 10837263 C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)O)OC(=O)C)/CO)O C/C/1=C\C[C@@H](/C(=C\[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)O)OC(=O)C)/CO)O 0 TCMID_I_30885 itcm_i_30540 30541 2,3-seco-porrigenin 10837674 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@H]([C@]5(C)CC(=O)O)CC(=O)O6)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@H]([C@]5(C)CC(=O)O)CC(=O)O6)C)C)OC1 0 TCMID_I_19619 itcm_i_30541 30542 pierisformoside d 10838578 CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)OC(=O)C CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)OC(=O)C 0 TCMID_I_17341 itcm_i_30542 30543 methyl 2alpha-methoxyursolate 10839127 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 0 TCMID_I_31661 itcm_i_30543 30544 gesneroidin d 10839642 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@@H](C4=C)OC(=O)C)[C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@@H](C4=C)OC(=O)C)[C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_8368 itcm_i_30544 30545 rocaglamide derivative 5 10839697 COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC=O)C(=O)OC)C5=CC=CC=C5 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C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](OC(=O)C[C@@H]4OC)C)C)C)O)OC)O 0 TCMID_I_16927 itcm_i_30548 30549 isoxuxuarine fα 10843399 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C(=C8C(=C7)[C@@]9(CC[C@]2([C@@H]3C[C@](CC[C@@]3(CC[C@@]2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C(=C8C(=C7)[C@@]9(CC[C@]2([C@@H]3C[C@](CC[C@@]3(CC[C@@]2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C 1 TCMID_I_11784 itcm_i_30549 30550 kalopax saponin g 10843789 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O 3 TCMID_I_12101 itcm_i_30583 30584 rotundifolioside i 10865866 C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C 0 TCMID_I_18937 itcm_i_30584 30585 rotundifolioside e 10865886 C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C 0 TCMID_I_18933 itcm_i_30585 30586 scillanoside l2 10866150 C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O 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trans-4,5-bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane 10871293 COC1=C(C=CC(=C1)[C@H]2COCO[C@@H]2C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)[C@H]2COCO[C@@H]2C3=CC(=C(C=C3)O)OC)O 2 TCMID_I_2463 itcm_i_30597 30598 (1s,2r,4s)-p-menth-5-ene-1,2,4-triol 2-o-β-d-glucopyranoside 10871748 CC(C)[C@]1(C[C@H]([C@@](C=C1)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC(C)[C@]1(C[C@H]([C@@](C=C1)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_13762 itcm_i_30598 30599 pervilline 10871871 CC(=C)C1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5O)OC CC(=C)C1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5O)OC 2 TCMID_I_16990 itcm_i_30599 30600 ophiopogonone c 10871974 CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O 2 TCMID_I_16128 itcm_i_30600 30601 (-)-dihydrosesamin 10871980 C1[C@@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)CC4=CC5=C(C=C4)OCO5 C1[C@@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)CC4=CC5=C(C=C4)OCO5 2 TCMID_I_30274 itcm_i_30601 30602 6,3',4'-trimethoxy-7,8,5'-trihydroxyisoflavone 10872096 COC1=CC(=CC(=C1OC)O)C2=COC3=C(C(=C(C=C3C2=O)OC)O)O COC1=CC(=CC(=C1OC)O)C2=COC3=C(C(=C(C=C3C2=O)OC)O)O 3 TCMID_I_21920 itcm_i_30602 30603 bacchariol 10872109 C[C@]1([C@H]2CCC=C3[C@@]2(CC(=O)[C@]1(C)O)COC3=O)CCC4=CC(=O)OC4 C[C@]1([C@H]2CCC=C3[C@@]2(CC(=O)[C@]1(C)O)COC3=O)CCC4=CC(=O)OC4 0 TCMID_I_2080 itcm_i_30603 30604 adenthin f 10873754 CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)C4=O)C CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)C4=O)C 0 TCMID_I_610 itcm_i_30604 30605 scorzocreticoside i 10874014 COC1=CC=C(C=C1)[C@@H]2CC3=C(C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2 COC1=CC=C(C=C1)[C@@H]2CC3=C(C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2 2 TCMID_I_19547 itcm_i_30605 30606 5α,9α,10β,13α-tetraacetoxy-15-hydroxy-11(15→1)-abeo-taxa-4(20),11-diene 10875025 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_21012 itcm_i_30606 30607 taxumairol v 10875480 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20819 itcm_i_30607 30608 α-ergokryptinine 10875520 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7237 itcm_i_30608 30609 (24s,25s)-24-[(β-d-glucopyranosyl)oxy]-2α-hydroxyspirost-5-en-3β-yl 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C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C)O C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C)O 0 TCMID_I_12401 itcm_i_30616 30617 piperolactam c 10881419 COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)OC COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)OC 3 TCMID_I_17451 | TCMID_I_17453 itcm_i_30617 30618 broussonetine w 10881920 C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O 0 TCMID_I_2645 itcm_i_30618 30619 (1'r,2'r)-1'-(4-hydroxyphenyl)propane-1',2'-diol-2'-o-β-d-glucopyranoside 10882077 C[C@H]([C@@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]([C@@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_10631 itcm_i_30619 30620 (1'r,2'r)-guaiacyl glycerol 3'-o-β-d-glucopyra-noside 10883321 COC1=C(C=CC(=C1)[C@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)[C@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 1 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C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_2359 | TCMID_I_9103 itcm_i_30682 30683 (1s,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 2-o-β-d-glucopyranoside 10904630 C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@](C)(CO)O)O C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@](C)(CO)O)O 0 TCMID_I_13730 itcm_i_30683 30684 (3r,9s)-megastigman-5-en-3,9-diol-3-o-β-d-glucopyranoside 10904843 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O 0 TCMID_I_13636 itcm_i_30684 30685 2,3-dihydro-7-hydroxy-2r*,3r*-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(e),7-pentenyl]-furo[2,3-b]chromone 10905312 C[C@@H]1C2=C(OC3=C(C2=O)C=CC(=C3)O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@@H]1C2=C(OC3=C(C2=O)C=CC(=C3)O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_5629 itcm_i_30685 30686 (2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone 10905721 CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O 2 TCMID_I_6246 itcm_i_30686 30687 isovouacapenol d 10905866 CC1=C2C[C@H]([C@@]3([C@@](C2=CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5 CC1=C2C[C@H]([C@@]3([C@@](C2=CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5 3 TCMID_I_11776 itcm_i_30687 30688 6-methyltetrapterol a 10906155 CC1=CC2=C(C=C1)C(OC3=CC(=C(C=C32)C4COC5=C(C4=O)C(=C(C(=C5)O)C)O)O)(C)C CC1=CC2=C(C=C1)C(OC3=CC(=C(C=C32)C4COC5=C(C4=O)C(=C(C(=C5)O)C)O)O)(C)C 3 TCMID_I_14746 itcm_i_30688 30689 10906642 10906642 C[C@H]1CCO[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C C[C@H]1CCO[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 TCMID_I_637 itcm_i_30689 30690 rel-5-hydroxy-7,4'-dimethoxy-3''s-(2,4,5-tri-methoxy-e-styryl)tetrahydrofuro[4''r,5''r :2,3]flavanonol 10907755 COC1=CC=C(C=C1)[C@]23[C@H](CO[C@]2(C(=O)C4=C(C=C(C=C4O3)OC)O)O)/C=C/C5=CC(=C(C=C5OC)OC)OC COC1=CC=C(C=C1)[C@]23[C@H](CO[C@]2(C(=O)C4=C(C=C(C=C4O3)OC)O)O)/C=C/C5=CC(=C(C=C5OC)OC)OC 3 TCMID_I_10042 itcm_i_30690 30691 n1,n5,n10-tris[3-(4-hydroxyphenyl)-2-propeno-yl]-1,5,10,14-tetraazatetradecane 10908386 C1=CC(=CC=C1/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O C1=CC(=CC=C1/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O 3 TCMID_I_22019 itcm_i_30691 30692 1-o-(e)-caffeoyl-4,6-(s)-hhdp-β-d-glucopy-ranose 10908399 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O 3 TCMID_I_2908 itcm_i_30692 30693 (3s)-o-α-l-rhamnopyranosyl-(1→3)-[4-o-(e)-coumaroyl]-α-l-rhamnopyranosyl-(1→6)-β-d-glucopyranosyl-lilool 10908832 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)/C=C\C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@](C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)/C=C\C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@](C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O 1 TCMID_I_18680 | TCMID_I_18681 itcm_i_30693 30694 (2s*,7s*)-(2)-octane-1,2,7,8-tetrol 10910128 C(CC[C@@H](CO)O)C[C@@H](CO)O C(CC[C@@H](CO)O)C[C@@H](CO)O 0 TCMID_I_15966 | TCMID_I_26946 itcm_i_30694 30695 phellodenol-a 10910685 C1=CC(=O)OC2=CC(=C(C=C21)CCO)O C1=CC(=O)OC2=CC(=C(C=C21)CCO)O 2 TCMID_I_29792 | TCMID_I_17053 MOL006414 itcm_i_30695 30696 foetithiophene b 10911031 CC1=C(SC(=C1C)COS(=O)C)C CC1=C(SC(=C1C)COS(=O)C)C 1 TCMID_I_7849 itcm_i_30696 30697 9-methoxy-3-methylcanthin-5,6-dione 10912909 CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=C2C=CC(=C4)OC CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=C2C=CC(=C4)OC 2 TCMID_I_13999 itcm_i_30697 30698 coeloginthrin 10913128 COC1=C2C=CC3=CC(=CC(=C3C2=CC(=C1OC)O)O)O COC1=C2C=CC3=CC(=CC(=C3C2=CC(=C1OC)O)O)O 3 TCMID_I_3891 itcm_i_30698 30699 guan-fu base f 10913202 CC(C1=CC(=C(C=C1O)OC)OC)C(C2=CC=CC=C2)O CC(C1=CC(=C(C=C1O)OC)OC)C(C2=CC=CC=C2)O 2 TCMID_I_9045 itcm_i_30699 30700 acerogenin b 10913542 C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@H](C1)O)O C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@H](C1)O)O 2 TCMID_I_98 itcm_i_30700 30701 1-(2,4-dihydroxy-3-prenylphenyl)-3-(4-hydroxy-phenyl)-propane 10913975 CC(=CCC1=C(C=CC(=C1O)CCCC2=CC=C(C=C2)O)O)C CC(=CCC1=C(C=CC(=C1O)CCCC2=CC=C(C=C2)O)O)C 2 TCMID_I_6102 itcm_i_30701 30702 isocryprochine 10914050 CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC=C[C@@H]4O)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC=C[C@@H]4O)OC)OC 1 TCMID_I_11349 itcm_i_30702 30703 acronyculatinc 10914615 CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O 1 TCMID_I_573 itcm_i_30703 30704 acanthokoreoicacid a 10914619 C[C@]1(CC[C@]2([C@@H](C1)C(=O)CC3[C@]2(CCC[C@@]3(C)C(=O)O)C)O)C=C C[C@]1(CC[C@]2([C@@H](C1)C(=O)CC3[C@]2(CCC[C@@]3(C)C(=O)O)C)O)C=C 0 TCMID_I_82 itcm_i_30704 30705 cyclostachine a 10915205 C1CC[C@@H]2[C@H](C1)C=C[C@@H]([C@H]2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5 C1CC[C@@H]2[C@H](C1)C=C[C@@H]([C@H]2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5 1 TCMID_I_4535 itcm_i_30705 30706 1-epidechloroacutumine 10915450 CN1CC[C@@]23[C@@]1(CC[C@@]24[C@H](C(=CC4=O)OC)O)C(=C(C(=O)C3)OC)OC CN1CC[C@@]23[C@@]1(CC[C@@]24[C@H](C(=CC4=O)OC)O)C(=C(C(=O)C3)OC)OC 0 TCMID_I_6885 itcm_i_30706 30707 garcimangosone c 10916629 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C3O)OC(C(C4)O)(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C3O)OC(C(C4)O)(C)C)O)C 3 TCMID_I_8207 itcm_i_30707 30708 3β-formyloxyresibufogenin 10916635 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)OC=O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)OC=O 1 TCMID_I_7911 itcm_i_30708 30709 (22e,24r)-3α-ureido-ergosta-4,6,8(14),22-tetra-ene 10917111 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)NC(=O)N C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)NC(=O)N 0 TCMID_I_22233 itcm_i_30709 30710 glochiflavanoside d 10917811 COC1=CC(=CC2=C1C[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=CC2=C1C[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 TCMID_I_8573 itcm_i_30710 30711 neocucurbitacin a 10918600 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O 0 TCMID_I_15368 itcm_i_30711 30712 hymenoside i 10918743 C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CC3=CC=C(C=C3)O)OC(=O)CC4=CC=C(C=C4)O C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CC3=CC=C(C=C3)O)OC(=O)CC4=CC=C(C=C4)O 2 TCMID_I_10851 itcm_i_30712 30713 taxumairol w 10918805 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C 0 TCMID_I_20820 itcm_i_30713 30714 l-picropodophyllin 7'-o-β-d-glucopyranoside 10918890 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_17325 itcm_i_30714 30715 myrsinol-type diterpene ester cpb51-719-2 10919182 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C 1 TCMID_I_15208 itcm_i_30715 30716 7-o-deacetylorthosiphol b 10919284 CC(=O)O[C@@H]1[C@@H]([C@@H]([C@]2([C@H](C1(C)C)C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O CC(=O)O[C@@H]1[C@@H]([C@@H]([C@]2([C@H](C1(C)C)C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O 2 TCMID_I_4758 itcm_i_30716 30717 1-o-(9z,12z-octadecadienoyl)-3-o-nodecano-yl glycerol 10919289 CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O 0 TCMID_I_15934 itcm_i_30717 30718 21-o-β-d-glucopyranosyl-3β,21α,30-trihydroxy-olean-13(18)-en-24-oicacid 10919377 C[C@@]12CC[C@@]3(C(=C1C[C@@]([C@@H](C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)CO)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)C(=O)O)O)C)C)C C[C@@]12CC[C@@]3(C(=C1C[C@@]([C@@H](C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)CO)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)C(=O)O)O)C)C)C 0 TCMID_I_8744 itcm_i_30718 30719 gbb a 10919413 C[C@]12CCCC([C@@H]1CC3=C(C2)[C@H]4[C@@H](O3)OC5=C6C=CC(=C5O4)CCC7=CC=C(C=C7)OC8=C(C=CC(=C8)CCC9=CC(=CC=C9)O6)O)(C)C C[C@]12CCCC([C@@H]1CC3=C(C2)[C@H]4[C@@H](O3)OC5=C6C=CC(=C5O4)CCC7=CC=C(C=C7)OC8=C(C=CC(=C8)CCC9=CC(=CC=C9)O6)O)(C)C 4 TCMID_I_8246 itcm_i_30719 30720 cheiranthoside ix 10919611 C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_3496 itcm_i_30720 30721 l-picropodophyllin 7'-o-(β-d-glucopyranosyl-(1→6)-β-d-glucopyranoside) 10919696 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O 2 TCMID_I_17326 itcm_i_30721 30722 (3s),4-dihydroxybutyricacid 10920498 C([C@@H](CO)O)C(=O)O C([C@@H](CO)O)C(=O)O 0 TCMID_I_5782 | TCMID_I_42785 itcm_i_30722 30723 valerine 10920768 CN1[C@@H]2C[C@@H](C[C@H]1[C@@H](C2)O)O CN1[C@@H]2C[C@@H](C[C@H]1[C@@H](C2)O)O 0 TCMID_I_22305 itcm_i_30723 30724 crocusatin g 10921468 CCC(=O)C1=C(C[C@@H](CC1(C)C)O)C CCC(=O)C1=C(C[C@@H](CC1(C)C)O)C 0 TCMID_I_4258 itcm_i_30724 30725 awaine 10922366 C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2 C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2 1 TCMID_I_2043 itcm_i_30725 30726 isocosticacid 10922464 CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O 0 TCMID_I_11346 itcm_i_30726 30727 11-methoxyopposit-4(15)-en-1β-ol 10923031 C[C@@]12CC[C@@H]([C@H]1C(=C)CC[C@H]2O)CC(C)(C)OC C[C@@]12CC[C@@H]([C@H]1C(=C)CC[C@H]2O)CC(C)(C)OC 0 TCMID_I_14041 itcm_i_30727 30728 ailantinol f 10926539 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)O)C)C)O C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)O)C)C)O 0 TCMID_I_779 itcm_i_30728 30729 glochidionionoside b 10927206 C[C@@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_8565 itcm_i_30729 30730 hymenoside s 10927437 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)CC2=CC=C(C=C2)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)CC2=CC=C(C=C2)O 1 TCMID_I_10861 itcm_i_30730 30731 (3s)-3-hydroxyatractylenolide iii3-o-β-d-glucopyranoside 10928051 CC1=C2C[C@H]3C(=C)[C@H](CC[C@@]3(C[C@@]2(OC1=O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=C2C[C@H]3C(=C)[C@H](CC[C@@]3(C[C@@]2(OC1=O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_9805 itcm_i_30731 30732 4α-hydroxyfilican-3-one 10928366 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC(=O)[C@@]5(C)O)C)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC(=O)[C@@]5(C)O)C)C)C)C)C 0 TCMID_I_10122 itcm_i_30732 30733 davisioside 10928498 C1CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 TCMID_I_4697 itcm_i_30733 30734 adenthin c 10928875 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)C(=O)C2=C 0 TCMID_I_607 itcm_i_30734 30735 3'-benzoyloxy-5-hydroxy-3,6,7,4'-tetra-methoxyflavone 10928896 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC(=O)C4=CC=CC=C4 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC(=O)C4=CC=CC=C4 4 TCMID_I_2259 itcm_i_30735 30736 adenthin b 10928901 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)O CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)O 0 TCMID_I_606 itcm_i_30736 30737 2, 6, 6-trimethyl-4-hydroxy-1-cyclohexene-1-carbaldehyde 10929172 CC1=CC(=O)CC(C1(C(C[C@@]2([C@H](CC[C@@H]([C@@H]2C=O)OCOC)OC(C)(C)C)C)OCOC)O)(C)C CC1=CC(=O)CC(C1(C(C[C@@]2([C@H](CC[C@@H]([C@@H]2C=O)OCOC)OC(C)(C)C)C)OCOC)O)(C)C 0 TCMID_I_42763 itcm_i_30737 30738 germaism a 10929239 COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_8348 itcm_i_30738 30739 platanionoside d 10929570 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_17507 itcm_i_30739 30740 grandifloroside 11-methyl ester 10929701 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_8977 itcm_i_30740 30741 (s)-eriodictyol-7-o-(6''-o-galloyl)-β-d-gluco-pyranoside 10930068 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O 3 TCMID_I_7281 itcm_i_30741 30742 6-hydroxyorthosiphol b 10930480 CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C)O CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C)O 2 TCMID_I_10555 itcm_i_30742 30743 teucrioside-3'''',4''''-o-dimethylether 10930759 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O)O 2 TCMID_I_21198 itcm_i_30743 30744 draconinb 10930857 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O 0 TCMID_I_6576 itcm_i_30744 30745 12-o-benzoyl-20-o-acetylsarcostin-3-o-β-d-thevetopyranosyl-(1→4)-β-d-cymaropyranos-yl-(1→4)-β-d-cymaropyranosyl-(1→4)-β-d-cymaropyranoside 10931196 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)([C@H](C)OC(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)([C@H](C)OC(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)O)OC)O 1 TCMID_I_2230 itcm_i_30745 30746 (3s,6s)-6,7-dihydroxy-6,7-dihydrolilool 10932197 C[C@](CC[C@@H](C(C)(C)O)O)(C=C)O C[C@](CC[C@@H](C(C)(C)O)O)(C=C)O 0 TCMID_I_5811 itcm_i_30746 30747 7-hydroxy eucommicacid 10932892 C([C@H]1[C@@H]([C@@H](C(=C1CO)CO)O)O)C(=O)O C([C@H]1[C@@H]([C@@H](C(=C1CO)CO)O)O)C(=O)O 0 TCMID_I_10106 itcm_i_30747 30748 foetisulfide b 10933621 CCC(C)SSC/C=C\OS(=O)C CCC(C)SSC/C=C\OS(=O)C 0 TCMID_I_7845 itcm_i_30748 30749 15-methoxyisodauc-3-ene-1β,5α-diol 10934471 CC(C)[C@H]1CC[C@]2([C@H]1[C@H](C(=CC[C@@H]2O)COC)O)C CC(C)[C@H]1CC[C@]2([C@H]1[C@H](C(=CC[C@@H]2O)COC)O)C 0 TCMID_I_13967 itcm_i_30749 30750 5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone 10935326 COC1=C(C2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3)O COC1=C(C2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3)O 3 TCMID_I_10438 itcm_i_30750 30751 1,3,6-trihydroxy-2-methoxymethyl-9,10-anthra-quinone 10935460 COCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O COCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O 2 TCMID_I_21766 itcm_i_30751 30752 (e,z, e)-7-hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol 10935678 CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CO)/CO)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CO)/CO)/C)/C)C 0 TCMID_I_10522 itcm_i_30752 30753 polanrazine f 10936024 CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)O CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)O 2 TCMID_I_17594 itcm_i_30753 30754 (1r,2r,4s,6r)-borne-2,6-diol 2-o-β-d-gluco-pyranoside 10936491 C[C@]12[C@@H](C[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@]12[C@@H](C[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_2548 itcm_i_30754 30755 irisoid e 10936784 C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C(=C4O3)O)OCO5)O C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C(=C4O3)O)OCO5)O 3 TCMID_I_11167 itcm_i_30755 30756 caesalmin g 10936915 C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O 1 TCMID_I_2869 itcm_i_30756 30757 phellodensin-a 10937119 CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O 2 TCMID_I_30230 | TCMID_I_17058 MOL006417 itcm_i_30757 30758 (2s)-5,6,7,3',4'-pentamethoxyflavanone 10937632 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC 2 TCMID_I_16852 | TCMID_I_41091 itcm_i_30758 30759 turpinionoside e 10937964 CC1=C(C([C@H](CC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O CC1=C(C([C@H](CC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O 0 TCMID_I_22113 itcm_i_30759 30760 2,3-dihydro-7-hydroxy-2s*,3r*-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(e)-pentenyl]-furo[3,2-c]coumarin 10938085 C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_5632 itcm_i_30760 30761 eurycolactone f 10938426 C[C@H]1[C@H]([C@@H]([C@H]2[C@@]3([C@H]1C(=O)O[C@@H]3[C@@H]([C@@H]4[C@@]2([C@@H](C(=O)C=C4C)O)C)OC(=O)C)C)O)O C[C@H]1[C@H]([C@@H]([C@H]2[C@@]3([C@H]1C(=O)O[C@@H]3[C@@H]([C@@H]4[C@@]2([C@@H](C(=O)C=C4C)O)C)OC(=O)C)C)O)O 0 TCMID_I_7643 itcm_i_30761 30762 tithofolinolide 10938482 CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C 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CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)C[C@@H]([C@H]5[C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)C[C@@H]([C@H]5[C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6 1 TCMID_I_9916 itcm_i_30766 30767 rubiarbonone f 10939859 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)C(=O)O)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)C(=O)O)O 0 TCMID_I_19004 itcm_i_30767 30768 dracunculifoside k 10940088 CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_6589 itcm_i_30768 30769 gnemonol f 10941505 C1[C@H](C2=C(C3=C(C=C2[C@@H]4[C@H](OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)O[C@@H]([C@H]3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 TCMID_I_4429 itcm_i_30771 30772 3β,6-exo-dihydroxynortropane 10942549 C1[C@@H]2C[C@H]([C@@H](N2)C[C@H]1O)O C1[C@@H]2C[C@H]([C@@H](N2)C[C@H]1O)O 0 TCMID_I_6053 | TCMID_I_27275 itcm_i_30772 30773 cis-4-hydroxymethylproline 10942571 C1[C@@H](CN[C@H]1C(=O)O)CO C1[C@@H](CN[C@H]1C(=O)O)CO 0 TCMID_I_10517 itcm_i_30773 30774 erigerenone c 10944093 C[C@H]1/C=C\C(=C/C(=O)C[C@H]1C(=O)OC)\OC C[C@H]1/C=C\C(=C/C(=O)C[C@H]1C(=O)OC)\OC 0 TCMID_I_7256 itcm_i_30774 30775 rubiawallin b 10945434 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O 2 TCMID_I_19010 itcm_i_30775 30776 erythrozeylanine b 10945555 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)/C=C\C3=CC=CC=C3 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)/C=C\C3=CC=CC=C3 1 TCMID_I_7347 itcm_i_30776 30777 1β,14α-dihydroxyisopimara-7,15-diene 10946660 C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)[C@H]1O)C=C C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)[C@H]1O)C=C 0 TCMID_I_5922 itcm_i_30777 30778 3,5-0- dimethyl- gallate 10946694 CC(=CCC/C(=C/COC(=O)C1=CC(=C(C(=C1)O)O)O)/C)C CC(=CCC/C(=C/COC(=O)C1=CC(=C(C(=C1)O)O)O)/C)C 1 TCMID_I_41548 itcm_i_30778 30779 1,3-dihydroxy-2,4,7-trimethoxyxanthone 10947079 COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)O)OC COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)O)OC 3 TCMID_I_6163 itcm_i_30779 30780 vitrofolal e 10947295 COC1=C(C=CC(=C1)C2=CC(=CC3=CC(=C(C=C32)O)OC)C=O)O COC1=C(C=CC(=C1)C2=CC(=CC3=CC(=C(C=C32)O)OC)C=O)O 3 TCMID_I_22578 itcm_i_30780 30781 polanrazine e 10947520 CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)OC CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)OC 2 TCMID_I_17593 itcm_i_30781 30782 (4s)-p-menth-1-ene-4,7-diol 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CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O 0 TCMID_I_20703 itcm_i_30819 30820 officinoside c 10962618 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CC[C@@H](C(=C)C3C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CC[C@@H](C(=C)C3C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O)O 0 TCMID_I_16007 itcm_i_30820 30821 dracunculifoside m 10962920 CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)C)O CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)C)O 1 TCMID_I_6591 itcm_i_30821 30822 artabotine f 10962952 COC1=C2C(=C3C4=CC=CC=C4C(=C5C3=C1CCN5)C6=C7C8=C(CCN7)C(=C9C(=C8C1=CC=CC=C16)OCO9)OC)OCO2 COC1=C2C(=C3C4=CC=CC=C4C(=C5C3=C1CCN5)C6=C7C8=C(CCN7)C(=C9C(=C8C1=CC=CC=C16)OCO9)OC)OCO2 6 TCMID_I_1774 itcm_i_30822 30823 6'-o-α-d-glucopyranosylsyringopicroside 10963347 C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O 1 TCMID_I_8738 itcm_i_30823 30824 siphonol e 10963687 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)CO CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)CO 2 TCMID_I_19954 | TCMID_I_37488 itcm_i_30824 30825 (25r)-3β-[(o-β-d-glucopyranosyl-(1→2)-o-[β-d-xylopyranosyl-(1→3)]-o-β-d-glucopyra-nosyl-(1→4)-β-d-galactopyranosyl)oxy]-26-[(β-d-glucopyranosyl)oxy]-2α-hydroxy-cholesta-5,17-diene-16,22-dione 10964288 C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)/C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)/C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_8747 itcm_i_30825 30826 7-megastigmene-3,6,9-triol 10966260 C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O 0 TCMID_I_13641 itcm_i_30826 30827 sieversinin 10966851 C[C@H]1[C@@H]2CC[C@@]3([C@]4(O3)CC=C([C@@H]4[C@H]2OC1=O)C)C C[C@H]1[C@@H]2CC[C@@]3([C@]4(O3)CC=C([C@@H]4[C@H]2OC1=O)C)C 0 TCMID_I_19867 itcm_i_30827 30828 valdiviolide 10966925 C[C@]12CCCC([C@@H]1CCC3=C2[C@@H](OC3=O)O)(C)C C[C@]12CCCC([C@@H]1CCC3=C2[C@@H](OC3=O)O)(C)C 0 TCMID_I_22294 itcm_i_30828 30829 pipelol a 10967052 C[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC[C@]2(CO)O)O C[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC[C@]2(CO)O)O 0 TCMID_I_17413 itcm_i_30829 30830 prooxocryprochine 10968491 COC1=C(C2=C3C(=C1)C=CN=C3C(=O)[C@]24CCC(C=C4)O)O COC1=C(C2=C3C(=C1)C=CN=C3C(=O)[C@]24CCC(C=C4)O)O 2 TCMID_I_17896 itcm_i_30830 30831 (z)-4-hydroxycinmyl alcohol 4-o-β-d-gluco-pyranoside 10968983 C1=CC(=CC=C1/C=C\CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1/C=C\CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9915 itcm_i_30831 30832 ucleonidine 10969739 C[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O C[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O 2 TCMID_I_15300 | TCMID_I_15299 itcm_i_30832 30833 o-methylshikoccin 10971129 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)OC)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)OC)C 0 TCMID_I_14719 itcm_i_30833 30834 5-demethoxyniranthin 10971435 COC[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](CC3=CC(=C(C=C3)OC)OC)COC COC[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](CC3=CC(=C(C=C3)OC)OC)COC 2 TCMID_I_5051 itcm_i_30834 30835 xerophilusin k 10971529 CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)C(=O)C2=C)O CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)C(=O)C2=C)O 0 TCMID_I_22779 itcm_i_30835 30836 patridoid ii 10971969 CC(C)CC(=O)OCC1=C2[C@@H](C=C([C@H]2[C@@H](O[C@@H]1OC)OC(=O)CC(C)C)CO)OC CC(C)CC(=O)OCC1=C2[C@@H](C=C([C@H]2[C@@H](O[C@@H]1OC)OC(=O)CC(C)C)CO)OC 0 TCMID_I_16705 itcm_i_30836 30837 adenthin h 10972161 CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)O)OC(=O)C)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)O)OC(=O)C)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C 0 TCMID_I_612 itcm_i_30837 30838 cornutin f 10972332 C[C@@H]1[C@H]([C@@H]([C@@]2([C@H]3[C@]1(C=C(O[C@@H]3C[C@@H]([C@]24CO4)O)C5=COC=C5)C)C)OC(=O)C)OC(=O)C C[C@@H]1[C@H]([C@@H]([C@@]2([C@H]3[C@]1(C=C(O[C@@H]3C[C@@H]([C@]24CO4)O)C5=COC=C5)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_4069 itcm_i_30838 30839 putorinoside b 10972609 COC1=C2C(=CC(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O COC1=C2C(=CC(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O 2 TCMID_I_18213 itcm_i_30839 30840 cpb-2001-49-1359-1 10972929 CCOCC1=C2[C@H](C[C@@]([C@@]3([C@]2([C@H]([C@](CC3)(C)O)OC(=O)C)OC1=O)O)(C)OC(=O)C)OC(=O)C CCOCC1=C2[C@H](C[C@@]([C@@]3([C@]2([C@H]([C@](CC3)(C)O)OC(=O)C)OC1=O)O)(C)OC(=O)C)OC(=O)C 0 TCMID_I_4203 itcm_i_30840 30841 anticancer triterpene 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COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_15156 itcm_i_30844 30845 20-hydroxyecdysone-2,3,20,22-diacetonide 10974080 CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)O)C 0 TCMID_I_42189 itcm_i_30845 30846 cussoracoside d 10974116 C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O 0 TCMID_I_4425 itcm_i_30846 30847 arnidiol 3-o-palmitate 10974427 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C 0 TCMID_I_1752 | TCMID_I_22251 itcm_i_30847 30848 2α,23-dihydroxy-3β-sulfoxyolean-12-en-28-oicacid o-β-d-glucopyranosyl-(1→6)-β-d-glu-copyranosyl ester sodium salt 10975047 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OS(=O)(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OS(=O)(=O)O)O)C 0 TCMID_I_6137 itcm_i_30848 30849 kaempferol-3-o-{[β-d-xylopyranosyl(1→3)-α-l-rhamnopyranosyl(1→6)][α-l-rhamnopyra-nosyl(1→2)]}-β-d-3-trans-feruloylgalacto-pyranoside 10975198 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)O 4 TCMID_I_12099 itcm_i_30849 30850 segetoside b 10975358 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)COC(=O)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)COC(=O)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_19644 itcm_i_30850 30851 10-deoxyeucommiol 10975947 CC1=C([C@H]([C@@H](C1)O)CCO)CO CC1=C([C@H]([C@@H](C1)O)CCO)CO 0 TCMID_I_5173 | TCMID_I_38615 itcm_i_30851 30852 13-hydroxy-lactara-2,6,8-trien-5-oicacid γ-lactone 10977292 CC1=C2CC(CC2=CC3=C(C1)C(=O)OC3)(C)C CC1=C2CC(CC2=CC3=C(C1)C(=O)OC3)(C)C 0 TCMID_I_10308 itcm_i_30852 30853 apocynol b 10977562 C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O 0 TCMID_I_1528 itcm_i_30853 30854 (2's)-7-hydroxy-5-hydroxymethyl-2-(2'-hydroxypropyl)chromone 10977864 C[C@@H](CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O C[C@@H](CC1=CC(=O)C2=C(C=C(C=C2O1)O)CO)O 2 TCMID_I_10204 itcm_i_30854 30855 trans-sulfuric acid allyl ester 3-allylsulfanyl-allyl ester 10977885 C=CCOS(=O)(=O)OC/C=C/SCC=C C=CCOS(=O)(=O)OC/C=C/SCC=C 0 TCMID_I_26694 itcm_i_30855 30856 juniperoside ii 10979937 CC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C)O CC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C)O 1 TCMID_I_11966 itcm_i_30856 30857 tupichinol b 10980016 CC1=C2C(=C(C=C1OC)OC)C[C@H]([C@H](O2)C3=CC=C(C=C3)O)O CC1=C2C(=C(C=C1OC)OC)C[C@H]([C@H](O2)C3=CC=C(C=C3)O)O 2 TCMID_I_22099 itcm_i_30857 30858 preclavulone a methyl ester 12-isomer 10980505 CCCCC/C=C\C[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)OC CCCCC/C=C\C[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)OC 0 TCMID_I_17761 itcm_i_30858 30859 (2s)-5-hydroxy-7-methoxy-8-[(e)-3-oxo-1-butenyl]flavanone 10980660 CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC 2 TCMID_I_10429 itcm_i_30859 30860 O-methylthalisopavine 10981138 CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC(=C(C=C24)OC)OC)OC)OC CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC(=C(C=C24)OC)OC)OC)OC 2 TCMID_I_39459 itcm_i_30860 30861 annosquamosin e 10981748 CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)OC=O)C)O CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)OC=O)C)O 0 TCMID_I_1329 | TCMID_I_9756 itcm_i_30861 30862 apocynoside(i) 10981927 C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_27683 | TCMID_I_1529 itcm_i_30862 30863 2,3-dihydro-7-hydroxy-2r*,3r*-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(e)-pentenyl]-furo[3,2-c]coumarin 10982115 C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_5631 itcm_i_30863 30864 heptacosan-4-olide 10982443 CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 0 TCMID_I_9370 itcm_i_30864 30865 hymenoside k 10982563 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)CC2=CC(=C(C=C2)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)CC2=CC(=C(C=C2)O)O 1 TCMID_I_10853 itcm_i_30865 30866 patridoid i 10982824 CC(C)CC(=O)OCC1=C2[C@@H](C=C([C@H]2[C@@H](O[C@H]1OC)OC(=O)CC(C)C)CO)OC CC(C)CC(=O)OCC1=C2[C@@H](C=C([C@H]2[C@@H](O[C@H]1OC)OC(=O)CC(C)C)CO)OC 0 TCMID_I_16704 itcm_i_30866 30867 monnieraside iii 10982971 C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O 2 TCMID_I_14911 itcm_i_30867 30868 adenthin e 10982976 CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C 0 TCMID_I_609 itcm_i_30868 30869 triacontan-4-olide 10983249 CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 0 TCMID_I_21526 itcm_i_30869 30870 artocommunol cd 10983804 CC(=CCC/C(=C/CC1=C(OC2=C(C(=CC(=C2C1=O)O)O)CC=C(C)C)C3=C(C=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(OC2=C(C(=CC(=C2C1=O)O)O)CC=C(C)C)C3=C(C=C(C=C3)O)O)/C)C 3 TCMID_I_1813 itcm_i_30870 30871 6'-o-e-p-methoxycinmoylharpagide 10984208 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)OC)O)O)O)O)O)O C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)OC)O)O)O)O)O)O 1 TCMID_I_13881 itcm_i_30871 30872 afzelone b 10984228 C1C(OC2=C(C1=O)C(=C(C(=C2)O)[C@@H]3[C@H](OC4=C(C3=O)C=CC(=C4)O)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)[C@@H]3[C@H](OC4=C(C3=O)C=CC(=C4)O)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O 4 TCMID_I_682 itcm_i_30872 30873 justalakonin 10984243 COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_11972 itcm_i_30873 30874 dracunculifoside h 10984606 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O 2 TCMID_I_6586 itcm_i_30874 30875 dantaxusin c 10985288 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]34[C@](O3)(C(=O)C[C@@H]([C@H]2OC(=O)C)C4(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]34[C@](O3)(C(=O)C[C@@H]([C@H]2OC(=O)C)C4(C)C)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 1 TCMID_I_4637 itcm_i_30875 30876 purpuramine k 10985336 CN(CCCOC1=C(C=C(C=C1Br)CCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC)Br)Br)C(=O)OC CN(CCCOC1=C(C=C(C=C1Br)CCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC)Br)Br)C(=O)OC 2 TCMID_I_18198 itcm_i_30876 30877 12-o-salicyloyllineolon 10985974 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O 1 TCMID_I_19175 itcm_i_30877 30878 non-glycosidiciridoid 10987621 C1[C@H]2[C@H]([C@@H](C(=O)O2)CO)C(=C1CO)CO C1[C@H]2[C@H]([C@@H](C(=O)O2)CO)C(=C1CO)CO 0 TCMID_I_15688 itcm_i_30878 30879 taraxafolin 10987942 CO[C@@H](CC(=O)OC)C1=CC(=C(C=C1)O)O CO[C@@H](CC(=O)OC)C1=CC(=C(C=C1)O)O 1 TCMID_I_20679 itcm_i_30879 30880 (+)-nb-methyl tryptophan methyl ester(s) 10988127 CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC 2 TCMID_I_14787 | TCMID_I_31692 itcm_i_30880 30881 litseahumulane b 10988275 C[C@H]\1CCC(=O)C(=C)CC[C@H](C(/C=C1)(C)C)O C[C@H]\1CCC(=O)C(=C)CC[C@H](C(/C=C1)(C)C)O 0 TCMID_I_12927 itcm_i_30881 30882 1- octene-3-ol 10988815 CCCCC[C@@H](/C=C/I)O CCCCC[C@@H](/C=C/I)O 0 TCMID_I_32501 itcm_i_30882 30883 α,α'-dihydro-3,5,4'-trihydroxy-5'-isopentenyl-stilbene 10990178 CC(=CCC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)C CC(=CCC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)C 2 TCMID_I_5729 itcm_i_30883 30884 anticancer flavonoid pmv70p691-015 10990534 CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C 2 TCMID_I_1399 itcm_i_30884 30885 12β,19-dihydroxymanoyl oxide 10990905 C[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@](O3)(C)C=C)O)C)C)CO C[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@](O3)(C)C=C)O)C)C)CO 0 TCMID_I_5953 itcm_i_30885 30886 (8r)-9-hydroxycuminyl β-d-glucopyranoside 10991073 C[C@@H](CO)C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](CO)C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9950 itcm_i_30886 30887 (1's,2'r)-1'-(4-hydroxyphenyl)propane-1',2'-diol-2'-o-β-d-glucopyranoside 10991134 C[C@H]([C@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]([C@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_10633 itcm_i_30887 30888 irisflavone b 10991540 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3O)O)OC 3 TCMID_I_11158 itcm_i_30888 30889 10'(z),13'(e)-heptadecadienylhydroquinone 10991557 CCC/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O CCC/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O 1 TCMID_I_9375 itcm_i_30889 30890 1-oxo-6β-senecioyloxy-8α-hydroxyeremophil-7(11),9-(10)-dien-8β(12)-olide 10992015 C[C@H]1CCC(=O)C2=C[C@@]3(C(=C(C(=O)O3)C)[C@H]([C@]12C)OC(=O)C=C(C)C)O C[C@H]1CCC(=O)C2=C[C@@]3(C(=C(C(=O)O3)C)[C@H]([C@]12C)OC(=O)C=C(C)C)O 0 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desmodianone e 10993817 CC1=CC2C(CC1)C(OC3=C2C=C(C(=C3)O)C4COC5=C(C4=O)C(=C(C(=C5)O)C)O)(C)C CC1=CC2C(CC1)C(OC3=C2C=C(C(=C3)O)C4COC5=C(C4=O)C(=C(C(=C5)O)C)O)(C)C 2 TCMID_I_5264 itcm_i_30900 30901 hongdoushan c 10994212 CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C 0 TCMID_I_9627 itcm_i_30901 30902 putorinoside a 10994429 COC1=C2C(=CC(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4O)O COC1=C2C(=CC(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4O)O 2 TCMID_I_18212 itcm_i_30902 30903 platanionoside e 10994745 C[C@@H]1CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C C[C@@H]1CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C 0 TCMID_I_17508 itcm_i_30903 30904 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CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC[C@]26[C@H]1[C@@]7(CC[C@@](O7)(OC6)C(C)(C)O)C)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC[C@]26[C@H]1[C@@]7(CC[C@@](O7)(OC6)C(C)(C)O)C)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C 0 TCMID_I_2205 itcm_i_30907 30908 (?)-lariciresinol-4'-o-β-d-glucopyranosyl-(1→3)-β-d-glucopyranoside 10996038 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC)O COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC)O 2 TCMID_I_12519 itcm_i_30908 30909 rubia akanera-iv 10996367 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2[C@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)O)C)C)CC5=CC=C(C=C5)OC)C)C 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CC1=CC=C(C=C1)[C@@]2(CC(=O)CC2(C)C)C 1 TCMID_I_4371 | TCMID_I_30841 itcm_i_30911 30912 erigerenone b 10998706 CCC[C@@H]1[C@H](C(=O)C=C1OC)CC(=O)OC CCC[C@@H]1[C@H](C(=O)C=C1OC)CC(=O)OC 0 TCMID_I_7255 itcm_i_30912 30913 sinodielide h 10999861 CC1=C2[C@@H]([C@@H]3C(=C(C(=O)O3)C)CC1)[C@@]4([C@H](C2O)O4)C CC1=C2[C@@H]([C@@H]3C(=C(C(=O)O3)C)CC1)[C@@]4([C@H](C2O)O4)C 0 TCMID_I_19938 itcm_i_30913 30914 3-(hydroxymethyl)-2,5-bis(3-methylbut-3-en-1-ynyl)benzene-1,4-diol 11000049 CC(=C)C#CC1=CC(=C(C(=C1O)CO)C#CC(=C)C)O CC(=C)C#CC1=CC(=C(C(=C1O)CO)C#CC(=C)C)O 1 TCMID_I_10468 itcm_i_30914 30915 2,7-dimethoxy-1,6-dimethyl-5-vinylphen-threne 11000837 CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)OC)OC CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)OC)OC 3 TCMID_I_6222 itcm_i_30915 30916 isolaurinterol 11000916 C[C@H]1CC[C@@](C1=C)(C)C2=C(C=C(C(=C2)Br)C)O C[C@H]1CC[C@@](C1=C)(C)C2=C(C=C(C(=C2)Br)C)O 1 TCMID_I_11482 itcm_i_30916 30917 sinensol g 11001405 CC(=CCC1=C(C=C2CCC3=C(C2=C1)C(=CC(=C3)OC)O)O)C CC(=CCC1=C(C=C2CCC3=C(C2=C1)C(=CC(=C3)OC)O)O)C 2 TCMID_I_19914 itcm_i_30917 30918 19,20-dihydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatriene 11001667 C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=COC=C3)CO)CO C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=COC=C3)CO)CO 1 TCMID_I_5874 itcm_i_30918 30919 2',3'-dihydro-jatamansin 11002035 CCC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C CCC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 TCMID_I_5657 | TCMID_I_26536 itcm_i_30919 30920 obtusenyne 11002075 CC[C@H]1[C@H](C/C=C\C[C@@H]([C@@H](O1)C/C=C\C#C)Cl)Br CC[C@H]1[C@H](C/C=C\C[C@@H]([C@@H](O1)C/C=C\C#C)Cl)Br 0 TCMID_I_15890 itcm_i_30920 30921 cubebinolide 11002708 C1[C@H]([C@@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1[C@H]([C@@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 SMIT19235 TCMID_I_4309 | TCMID_I_9543 itcm_i_30921 30922 rel-(5s,6s,7s,10r,12s,13r)-7-hydroxyapia-8,14-diene-11,16-dion-(22,6)-olide 11003529 CC1=CC(=O)[C@@]2([C@H]1C3=C(C2=O)[C@@]45CCCC([C@@H]4[C@H]([C@H]3O)OC5=O)(C)C)C(C)C 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C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O 1 TCMID_I_10604 itcm_i_30926 30927 dendromoniliside b 11005030 C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3=O)C(C)(C)O C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3=O)C(C)(C)O 0 TCMID_I_5116 itcm_i_30927 30928 dracunculifoside b 11005311 C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)O)O)O)O)O)O 2 TCMID_I_6580 itcm_i_30928 30929 broussonetine x 11005430 C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@H]([C@H](N2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@H]([C@H](N2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_2646 itcm_i_30929 30930 15α-hydroxymollic acid 11005454 C[C@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O C[C@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O 0 TCMID_I_39031 itcm_i_30930 30931 (3r,5r)-3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane 3-o-β-d-gluco-pyranoside 11005529 C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_5815 | TCMID_I_5816 itcm_i_30931 30932 neocucurbitacin b 11005594 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4C3=COC(=O)C4(C)C)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O 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C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C(C(=C6OC8=CC(=CC(=C8O)O)C(=O)O)O)O)O 5 TCMID_I_9502 itcm_i_30975 30976 12-o-salicyloyldeacylmetaplexigenin 11018621 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9O)C)C)C)C)O)OC)O 1 TCMID_I_19174 itcm_i_30976 30977 yesanchinoside f 11018665 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)[C@@]8([C@@H]3C([C@H](CC8)O)(C)C)C)C)COC(=O)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)[C@@]8([C@@H]3C([C@H](CC8)O)(C)C)C)C)COC(=O)C)O)O)O)O)O 0 TCMID_I_22882 itcm_i_30977 30978 isodihydroepinepetalactone 11019261 C[C@H]1CC[C@H]2[C@@H]1C(=O)OC[C@H]2C C[C@H]1CC[C@H]2[C@@H]1C(=O)OC[C@H]2C 0 TCMID_I_11375 itcm_i_30978 30979 Isopatriscabrol 11019883 C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O 0 TCMID_I_36490 itcm_i_30979 30980 eudesma-4(15),11(13)-dien-12,5β-olide 11020766 C[C@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(=C)C(=O)O3 C[C@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(=C)C(=O)O3 0 TCMID_I_7492 itcm_i_30980 30981 dihydroartemisinic,acid 11020893 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O 0 TCMID_I_29659 itcm_i_30981 30982 lycoposerramine j 11021729 CC1=C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2O)O CC1=C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2O)O 0 TCMID_I_13222 itcm_i_30982 30983 chaetoquadrin k 11022682 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C[C@H](C)C(=O)O)O CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C[C@H](C)C(=O)O)O 2 TCMID_I_3450 itcm_i_30983 30984 2′,6 ′-dimethoxy-4,4 ′-dihydroxychalcone 11022960 COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)OC)O COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)OC)O 2 TCMID_I_6216 itcm_i_30984 30985 1-o-caffeoyl-β-xylose 11023363 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_2930 itcm_i_30985 30986 10'-oxopodopyrone 11023712 CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCC(=O)C CC1=C(OC(=C(C1=O)C)OC)CCCCCCCCCC(=O)C 1 TCMID_I_16398 itcm_i_30986 30987 α,α'-dihydro-3,5,3'-trihydroxy-4'-methoxy-5'-isopentenylstilbene 11023938 CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)OC)C CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)OC)C 2 TCMID_I_5730 itcm_i_30987 30988 morusimicacid b 11023984 C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O 0 TCMID_I_14982 | TCMID_I_27280 itcm_i_30988 30989 (1s,2r,4r)-p-menth-8-ene-2,10-diol2-o-β-d-glucopyranoside 11024065 C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO 0 TCMID_I_13745 itcm_i_30989 30990 artabotine e 11024193 COC1=C2C(=C3C4=CC=CC=C4[C@H]5[C@@H]6C3=C1CCN6C(=O)O5)OCO2 COC1=C2C(=C3C4=CC=CC=C4[C@H]5[C@@H]6C3=C1CCN6C(=O)O5)OCO2 2 TCMID_I_1773 itcm_i_30990 30991 (4s,8s)-8,9-dihydroxy-8,9-dihydrocarvone 11024434 CC1=CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC1=CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_5809 itcm_i_30991 30992 (+)-eschscholtzidine 11024673 C[N+]1([C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)OC)OC)OCO4)[O-] C[N+]1([C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)OC)OC)OCO4)[O-] 2 TCMID_I_7358 | TCMID_I_7359 itcm_i_30992 30993 (1s,2s,4r,8s)-p-menthane-1,2,8,9-tetrol 2-o-β-d-glucopyranoside 11024949 C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@](C)(CO)O)O C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@](C)(CO)O)O 0 TCMID_I_13731 itcm_i_30993 30994 annosquamosin f 11024959 CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@]4(C)OO)C)O CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@]4(C)OO)C)O 0 TCMID_I_1330 itcm_i_30994 30995 alatoside e 11025164 C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_842 itcm_i_30995 30996 glochidionionoside c 11025480 C[C@@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_8566 itcm_i_30996 30997 apocynoside ii 11025815 C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 TCMID_I_1530 | TCMID_I_27682 itcm_i_30997 30998 alatoside d 11026030 CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 0 TCMID_I_841 itcm_i_30998 30999 scopanolal 11026267 C/C(=C\C=O)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3 C/C(=C\C=O)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3 1 TCMID_I_19523 itcm_i_30999 31000 6-o-epiacetylscandoside 11026417 CC(=O)O[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO CC(=O)O[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO 0 TCMID_I_6868 itcm_i_31000 31001 hymenoside u 11026602 C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O 1 TCMID_I_10863 itcm_i_31001 31002 2,3-seco-3-oxoolean-12-en-2-oicacid 11026860 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)C)[C@@H]1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)C)[C@@H]1CC(CC2)(C)C)C 0 TCMID_I_19616 itcm_i_31002 31003 18-o-methyl-5-epi-vibsanin k 11026956 CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)COC)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)COC)CC(=O)C)C 0 TCMID_I_14397 itcm_i_31003 31004 n-isobutyroylbuxahyrcanine 11027124 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C(C)C)O)C)C)N(C)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C(C)C)O)C)C)N(C)C 0 TCMID_I_11288 itcm_i_31004 31005 papuaforin e 11027256 CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C 0 TCMID_I_16621 itcm_i_31005 31006 (6-o-(e)-p-coumaroyl)-β-d-fructofuranosyl-(2→1)-α-d-glucopyranoside 11027343 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 1 TCMID_I_4159 itcm_i_31006 31007 inocalophyllin b methyl ester 11027950 CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O 0 TCMID_I_11064 itcm_i_31007 31008 cis-annomontacin 11028548 CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_1308 itcm_i_31008 31009 1-o-(e)-caffeoyl-3,4-di-o-galloyl-β-d-gluco-pyranose 11028672 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 TCMID_I_2897 itcm_i_31009 31010 1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9e)-heptacosdiene 11028753 CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO)NC(=O)CCCCCCCCCCCCCC)O)O 0 TCMID_I_21725 itcm_i_31010 31011 dantaxusin d 11028760 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_4638 itcm_i_31011 31012 aristomanoside 11028762 COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_1728 itcm_i_31012 31013 rotundifolioside h 11029347 C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C 0 TCMID_I_18936 itcm_i_31013 31014 rotundifolioside c 11029374 C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)[C@@H]2[C@H]1C)C)O)CO 0 TCMID_I_18931 itcm_i_31014 31015 2α,3β,6-exo-trihydroxynortropane 11030102 C1[C@H]2[C@@H](C[C@H](N2)[C@H]([C@@H]1O)O)O C1[C@H]2[C@@H](C[C@H](N2)[C@H]([C@@H]1O)O)O 0 TCMID_I_21800 | TCMID_I_21809 | TCMID_I_27278 itcm_i_31015 31016 (2Z,4E,10E)-dodeca-2,4,10-trien-6,8-diynyl acetate 11030297 C/C=C/C#CC#C/C=C/C=C/CO C/C=C/C#CC#C/C=C/C=C/CO 0 TCMID_I_41374 itcm_i_31016 31017 (z)-beta-santalol 11031396 C/C(=C/CC[C@@]1([C@@H]2CC[C@@H](C2)C1=C)C)/CO C/C(=C/CC[C@@]1([C@@H]2CC[C@@H](C2)C1=C)C)/CO 0 TCMID_I_26587 itcm_i_31017 31018 danthron,(1,8-dihydroxyanthraquinone) 11031986 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)O 2 TCMID_I_29243 itcm_i_31018 31019 russulanorol b 11032432 C[C@]12C[C@@H]3[C@H]([C@H]4[C@@H]1CC(C4)(C)C)O[C@H]([C@@]3(O2)O)O C[C@]12C[C@@H]3[C@H]([C@H]4[C@@H]1CC(C4)(C)C)O[C@H]([C@@]3(O2)O)O 0 TCMID_I_19061 itcm_i_31019 31020 (1r*)-minwanenone 11032739 C[C@@H]1[C@H]2C[C@@]3(CC(=O)O2)[C@H](C(=O)C=C3[C@]1(C)CO)C C[C@@H]1[C@H]2C[C@@]3(CC(=O)O2)[C@H](C(=O)C=C3[C@]1(C)CO)C 0 TCMID_I_14867 itcm_i_31020 31021 4-epi-larreatricin 11033399 C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C 2 TCMID_I_6941 | TCMID_I_10636 itcm_i_31021 31022 (±)-8-methoxyplatydesmine 11033563 CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)N=C2O1)OC)O CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)OC)N=C2O1)OC)O 2 TCMID_I_14065 itcm_i_31022 31023 cassa-13(14),15-dien-19-oicacid 11034005 CC1=C(CC[C@H]2[C@H]1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C=C CC1=C(CC[C@H]2[C@H]1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C=C 0 TCMID_I_3276 itcm_i_31023 31024 anticancerstilbenoid pmv70p691-039 11034312 CC(=CCC1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O)C CC(=CCC1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O)C 2 TCMID_I_1443 itcm_i_31024 31025 (13r)-13-hydroxy-8(17),11e,14-labdatrien-18-oicacid 11034501 C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2/C=C/C(C)(C=C)O)(C)C(=O)O C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2/C=C/C(C)(C=C)O)(C)C(=O)O 0 TCMID_I_10302 itcm_i_31025 31026 anticancer phenylphelone pmv70p691-129 11034619 COC1=CC=C(C=C1)C2=C3[C@@H]([C@@H]([C@H](C4=CC=CC(=C43)C=C2)O)O)O COC1=CC=C(C=C1)C2=C3[C@@H]([C@@H]([C@H](C4=CC=CC(=C43)C=C2)O)O)O 3 TCMID_I_1434 itcm_i_31026 31027 annosquamosin g 11034695 C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)OO C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)OO 0 TCMID_I_1331 itcm_i_31027 31028 (1's,2's)-1'-(4-hydroxyphenyl)propane-1',2'-diol-2'-o-β-d-glucopyranoside 11034879 C[C@@H]([C@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]([C@H](C1=CC=C(C=C1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_10634 itcm_i_31028 31029 ucleamide d 11035072 C/C=C(/CO)\C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)CO C/C=C(/CO)\C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)CO 3 TCMID_I_15287 itcm_i_31029 31030 micranoicacid a 11035347 CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]3([C@]2(CCC3=O)C)C)[C@@]1(C)CCC(=O)O CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]3([C@]2(CCC3=O)C)C)[C@@]1(C)CCC(=O)O 0 TCMID_I_14825 itcm_i_31030 31031 phellodensin-c 11036082 CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)O CC(C)(C1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O)O 2 TCMID_I_27739 | TCMID_I_17059 itcm_i_31031 31032 methylcnidioside a 11036329 COC(=O)CCC1=C(C=C2C(=C1)C=CO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)CCC1=C(C=C2C(=C1)C=CO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_14239 itcm_i_31032 31033 2,3-dihydro-7-hydroxy-2s*,3r*-dimethyl-2-[4,8-dimethyl-3(e),7-nodienyl]-furo[3,2-c]coumarin 11036345 C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CCC=C(C)C C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CCC=C(C)C 2 TCMID_I_5628 itcm_i_31033 31034 lycogarubin c 11037060 COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 5 TCMID_I_13192 itcm_i_31034 31035 dispardiol b 11037550 CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(C)(C)O)O)OC(=O)C=C2C3=CC=CC=C3)O CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(C)(C)O)O)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_6512 itcm_i_31035 31036 16-acetoxycoleon u 11-acetate 11037650 CC(COC(=O)C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O CC(COC(=O)C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O 1 TCMID_I_146 itcm_i_31036 31037 rhododendroketoside 11037838 C[C@@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O C[C@@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O 1 TCMID_I_18780 itcm_i_31037 31038 11037878 11037878 C[C@@H]1CCO[C@@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C C[C@@H]1CCO[C@@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 TCMID_I_638 itcm_i_31038 31039 2α,3α,19α-trihydroxy-12-oleanen-28-oicacid 11038273 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C 0 TCMID_I_21808 | TCMID_I_27145 | TCMID_I_41821 itcm_i_31039 31040 papuaforin d 11038341 CCC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C CCC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C 0 TCMID_I_16620 itcm_i_31040 31041 7,4'-dimethoxy-8,3',5'-trihydroxy-6-o-β-d-glucopyranosylisoflavone 11038496 COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 3 TCMID_I_6294 itcm_i_31041 31042 (?)-buxahejramine 11038573 CCC(C)[C@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@H](C)N(C)C)C)O CCC(C)[C@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@H](C)N(C)C)C)O 0 TCMID_I_2813 itcm_i_31042 31043 chrysoeriol 6-c-β-boivinopyranosyl-7-o-β-glucopyranoside 11039229 C[C@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 TCMID_I_3606 itcm_i_31043 31044 rubianoside iv 11039569 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)O)C)C)CO)O 0 TCMID_I_18995 itcm_i_31044 31045 beesioside g 11039570 C[C@]1(CCC(O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO)C)O C[C@]1(CCC(O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO)C)O 0 TCMID_I_2198 itcm_i_31045 31046 6'-o-α-d-galactopyranosylsyringopicroside 11039588 C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O 1 TCMID_I_8070 itcm_i_31046 31047 (1 e,22z)-1,22-diferuloyloxydocosane 11039760 COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_5504 itcm_i_31047 31048 (1 e,24z)-1,-24-diferuloyloxytetracosane 11039865 COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_5505 itcm_i_31048 31049 pisumflavonoside i 11040293 C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O)O)O)O)O C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O)O)O)O)O 4 TCMID_I_17479 itcm_i_31049 31050 12-o-benzoyl-19-benzoyloxydeacylmetaplexi-genin-3-o-β-d-thevetopyranosyl-(1→4)-β-d-cymaropyranosyl-(1→4)-β-d-cymaropyranos-yl-(1→4)-β-d-cymaropyranoside 11040499 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)COC(=O)C1=CC=CC=C1)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)COC(=O)C1=CC=CC=C1)C)C)C)O)OC)O 2 TCMID_I_2232 itcm_i_31050 31051 goniothalamin epoxide 11042149 C1C=CC(=O)O[C@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3 C1C=CC(=O)O[C@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3 1 TCMID_I_8947 itcm_i_31051 31052 foetisulfide c 11042864 CCC(C)SSC/C=C/OS(=O)C CCC(C)SSC/C=C/OS(=O)C 0 TCMID_I_7846 itcm_i_31052 31053 1-o-beta-d-glucopyranosyloxy-3-methylbut-2-en-1-ol 11043085 CC(=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C CC(=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C 0 TCMID_I_28474 itcm_i_31053 31054 reevesianine a 11043197 CN1C2=CC=CC=C2C(=O)C=C1C3=CC=C(C=C3)O CN1C2=CC=CC=C2C(=O)C=C1C3=CC=C(C=C3)O 3 TCMID_I_18553 itcm_i_31054 31055 19-nordehydroabiet-4(8)-ene 11043305 CC(C)C1=CC2=C(C=C1)[C@]3(CCCC(=C)C3CC2)C CC(C)C1=CC2=C(C=C1)[C@]3(CCCC(=C)C3CC2)C 1 TCMID_I_31724 itcm_i_31055 31056 [(1r*,3as,6r)-1,3a,6-trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[ c]pentalen-2-yl]methyl acetate 11043584 C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C=C([C@H]3C)COC(=O)C)C C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C=C([C@H]3C)COC(=O)C)C 0 TCMID_I_21955 itcm_i_31056 31057 hymenoside w 11044156 C=C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(CO)O C=C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(CO)O 0 TCMID_I_10865 itcm_i_31057 31058 rubianthraquinone 11044279 CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=C3)O)O CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=C3)O)O 2 TCMID_I_18996 itcm_i_31058 31059 kwanzoquinones A-G 11044722 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)C(=O)O CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)C(=O)O 2 TCMID_I_39484 itcm_i_31059 31060 artabotine c 11045465 COC1=C2C3=CC=CC=C3C(=O)C4=NC(=C(C(=C24)C=C1)OC)OC COC1=C2C3=CC=CC=C3C(=O)C4=NC(=C(C(=C24)C=C1)OC)OC 3 TCMID_I_1771 itcm_i_31060 31061 millettocalyxin c 11045499 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4 4 TCMID_I_14850 itcm_i_31061 31062 torreyayunnin 11045771 CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O)O CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O)O 1 TCMID_I_21449 | TCMID_I_42937 itcm_i_31062 31063 (2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-flavanone 11046839 CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O 2 TCMID_I_6245 itcm_i_31063 31064 scolopendrine 11047813 COC1=CC2=C(C(=C(C=C2)CC3=CC(=C(C=C3)O)OC)OS(=O)(=O)O)NC1=O COC1=CC2=C(C(=C(C=C2)CC3=CC(=C(C=C3)O)OC)OS(=O)(=O)O)NC1=O 3 TCMID_I_28454 itcm_i_31064 31065 octacosan-4-olide 11048118 CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 0 TCMID_I_15926 itcm_i_31065 31066 hymenoside l 11048264 C1=CC(=C(C=C1CC(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC/C(=C/CO)/CO)O)O)O)O)O C1=CC(=C(C=C1CC(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC/C(=C/CO)/CO)O)O)O)O)O 1 TCMID_I_10854 itcm_i_31066 31067 2α,3β-dihydroxy-30-norolea-12,20(29)-dien-28-oicacid 11048752 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C 0 TCMID_I_6050 itcm_i_31067 31068 (4e)-1,5-bis(4-hydroxyphenyl)-1-[(2e)-3-(4-acetoxyphenyl)-2-propenoxy]-2-(methoxymethyl)-4-pentene 11049231 CC(=O)OC1=CC=C(C=C1)/C=C/COC(C2=CC=C(C=C2)O)C(C/C=C/C3=CC=C(C=C3)O)COC CC(=O)OC1=CC=C(C=C1)/C=C/COC(C2=CC=C(C=C2)O)C(C/C=C/C3=CC=C(C=C3)O)COC 3 TCMID_I_26795 | TCMID_I_26797 itcm_i_31068 31069 8-(o-methyl-p-coumaroyl)harpaside 11049658 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC 1 TCMID_I_25495 itcm_i_31069 31070 juspurpurin 11049720 C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_11971 | TCMID_I_36939 itcm_i_31070 31071 2alpha,5alpha,10beta-triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene 11049885 CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C CC[C@H](C)C(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C 0 TCMID_I_32090 itcm_i_31071 31072 cussoracoside b 11050344 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O 0 TCMID_I_4423 itcm_i_31072 31073 2,3,4,4'-tetrahydroxy-5-methoxy-6-prenyl-bi-phenyl 11050661 COC1=C(C=CC(=C1)CCCC2=CC(=C(C(=C2OC)OC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)CCCC2=CC(=C(C(=C2OC)OC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_21116 itcm_i_31073 31074 isooleoacteoside 11051372 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O 2 TCMID_I_11572 itcm_i_31074 31075 5-hydroxy-3-amino-2-acetyl-1,4-phthoquinone 11053455 COC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)N COC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)N 1 TCMID_I_9777 itcm_i_31075 31076 cadine-4β,5α,10β-triol 11054283 CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1[C@@H]([C@@](CC2)(C)O)O)(C)O CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1[C@@H]([C@@](CC2)(C)O)O)(C)O 0 TCMID_I_2848 itcm_i_31076 31077 lycoposerramine l 11054525 C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@@H]2O C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@@H]2O 0 TCMID_I_13224 itcm_i_31077 31078 zedoarofuran 11054546 CC1=COC2=C1C(=O)[C@@H]3[C@](CC[C@@H]([C@]3(C2)C)O)(C)O CC1=COC2=C1C(=O)[C@@H]3[C@](CC[C@@H]([C@]3(C2)C)O)(C)O 1 TCMID_I_22963 itcm_i_31078 31079 (4r,6s)-7-hydroxycarveol 7-o-β-d-glucopyra-noside 11056604 CC(=C)[C@H]1CC=C([C@@H](C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=C)[C@H]1CC=C([C@@H](C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_9895 itcm_i_31079 31080 12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide 11056748 CC1=CC[C@@H]2[C@@]([C@H]1C[C@@H](C3=CC(=O)OC3O)O)(CCCC2(C)C)C CC1=CC[C@@H]2[C@@]([C@H]1C[C@@H](C3=CC(=O)OC3O)O)(CCCC2(C)C)C 0 TCMID_I_27803 itcm_i_31080 31081 5-(6-hydroxy-3,7-dimethylocta-2,7-dienyloxy)psoralen 11057348 CC(=C)C(CC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O CC(=C)C(CC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O 3 TCMID_I_10052 itcm_i_31081 31082 15α-hydroxykopsinine 11057361 COC(=O)[C@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(C[C@@H]3O)NC6=CC=CC=C65)CC4 COC(=O)[C@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(C[C@@H]3O)NC6=CC=CC=C65)CC4 1 TCMID_I_10292 itcm_i_31082 31083 irisflavone c 11057496 COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=C(C=CC=C3O)O)O)OC COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=C(C=CC=C3O)O)O)OC 3 TCMID_I_11159 itcm_i_31083 31084 chisulactone 11057679 COC1=C(C=C(C=C1)/C=C\2/[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)/C=C\2/[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC 2 TCMID_I_3540 itcm_i_31084 31085 stemocochinin 11058214 C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(O4)C5C=C(C(=O)O5)C)C C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(O4)C5C=C(C(=O)O5)C)C 0 TCMID_I_20280 itcm_i_31085 31086 dracunculifoside e 11058454 CC(CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CC(CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_6583 itcm_i_31086 31087 oxyresveratrol-2-O-β-D-glucopyranoside 11058597 C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C3=CC(=CC(=C3)O)O C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C3=CC(=CC(=C3)O)O 2 TCMID_I_38436 itcm_i_31087 31088 adenthin d 11060386 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)OC(=O)C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@@H](C2=C)OC(=O)C 0 TCMID_I_608 itcm_i_31088 31089 5-cinmoyl-10-aceyltaxicin ii 11060407 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)O CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)O 1 TCMID_I_3699 itcm_i_31089 31090 (2s,2'r,3r,4 e,8 e)-n-2'-hydroxytetradecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol 11060562 CCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O CCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O 0 TCMID_I_10743 itcm_i_31090 31091 salasol b 11061019 C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C5=CC=CC=C5 C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C5=CC=CC=C5 2 TCMID_I_19164 itcm_i_31091 31092 beesioside n 11061244 C[C@]1(CCC(O1)C(C)(C)O)[C@H]2[C@H]([C@@H]([C@@]3([C@@]2([C@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)O)O C[C@]1(CCC(O1)C(C)(C)O)[C@H]2[C@H]([C@@H]([C@@]3([C@@]2([C@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C)O)O 0 TCMID_I_2207 itcm_i_31092 31093 pinoresinol o-[6-o-(e)-caffeoyl]-β-d-gluco-pyranoside 11061423 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)OC)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)OC)O 3 TCMID_I_17396 itcm_i_31093 31094 16β-[(α-l-arabinopyranosyl)oxy]-3β-[(β-d-glu-copyranosyl)oxy]-17α-hydroxycholest-5-en-22-one 11061584 C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O 0 TCMID_I_1578 itcm_i_31094 31095 lapathoside c 11061786 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)CO)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)CO)O)O)O)O 3 TCMID_I_12502 itcm_i_31095 31096 rotundifolioside a 11061975 C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C 0 TCMID_I_18929 itcm_i_31096 31097 aquilegioside i 11061995 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O 0 TCMID_I_1550 itcm_i_31097 31098 schizonol 11062797 C[C@@H]1CC=C(C(=O)C1)C(C)(C)O C[C@@H]1CC=C(C(=O)C1)C(C)(C)O 0 SMIT01612 TCMID_I_19494 itcm_i_31098 31099 crocusatin d 11063077 CC1=C(C(C[C@@H](C1=O)O)(C)C)CO CC1=C(C(C[C@@H](C1=O)O)(C)C)CO 0 TCMID_I_4255 itcm_i_31099 31100 α-biotol 11063977 C[C@@H]1C[C@@H]([C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C)O C[C@@H]1C[C@@H]([C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C)O 0 TCMID_I_2396 | TCMID_I_30660 itcm_i_31100 31101 (e)-3-isocyanobisabolane-7,10-diene 11064280 CC(=CC/C=C(\C)/C1CCC(CC1)(C)[N+]#[C-])C CC(=CC/C=C(\C)/C1CCC(CC1)(C)[N+]#[C-])C 0 TCMID_I_11357 itcm_i_31101 31102 3α,15-dihydroxy cedrane 11064467 C[C@]12CCCC([C@@H]1CC=C([C@@H]2CO)CO)(C)C C[C@]12CCCC([C@@H]1CC=C([C@@H]2CO)CO)(C)C 0 TCMID_I_5786 itcm_i_31102 31103 tupichinol c 11064571 C1CC2=C(C=C(C=C2)O)O[C@H]1C3=CC=C(C=C3)O C1CC2=C(C=C(C=C2)O)O[C@H]1C3=CC=C(C=C3)O 2 TCMID_I_22100 itcm_i_31103 31104 nobilomethylene 11064768 CC(C)[C@H]1[C@H]2[C@@H]3CCC(=C)[C@@]3(C(=O)[C@@H]1OC2=O)C CC(C)[C@H]1[C@H]2[C@@H]3CCC(=C)[C@@]3(C(=O)[C@@H]1OC2=O)C 0 TCMID_I_15630 itcm_i_31104 31105 2-(1'-methylethenyl)-5-hydroxyphtho[2,3-b]furan-4,9-dione 11064960 CC(=C)C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O CC(=C)C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O 2 TCMID_I_14423 itcm_i_31105 31106 3, 7-Dimethyl-1,6-octadien-3-ol 11064987 C/C(=C\CO)/CC/C=C(\C)/COC1CCCCO1 C/C(=C\CO)/CC/C=C(\C)/COC1CCCCO1 0 TCMID_I_43133 itcm_i_31106 31107 sinodielide f 11065241 CC1=C[C@@H]([C@]23[C@H]1[C@@H]4C(=C(C(=O)O4)C)CC[C@]2(O3)C)O CC1=C[C@@H]([C@]23[C@H]1[C@@H]4C(=C(C(=O)O4)C)CC[C@]2(O3)C)O 0 TCMID_I_19936 itcm_i_31107 31108 sterequinone d 11066660 CC1=CCC2=C(C3=C(C=C12)C(=O)C4=C(C3=O)C=C(C=C4)OC)C CC1=CCC2=C(C3=C(C=C12)C(=O)C4=C(C3=O)C=C(C=C4)OC)C 2 TCMID_I_20322 itcm_i_31108 31109 2,3-dihydroxy-labda-8(17),12(e),14-triene 11066687 C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)O)C)/C=C C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)O)C)/C=C 0 TCMID_I_5944 itcm_i_31109 31110 brachystemidine e 11066790 C1C=C([C@@H](O1)N2C(CC(C2=O)O)O)COC(=O)C3=CC=CN3 C1C=C([C@@H](O1)N2C(CC(C2=O)O)O)COC(=O)C3=CC=CN3 1 TCMID_I_2582 itcm_i_31110 31111 dunnia acid b 11067173 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)CC(=O)O)CC(=C2C)C=O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)CC(=O)O)CC(=C2C)C=O)C 0 TCMID_I_6637 itcm_i_31111 31112 acronyculatinb 11067612 CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C[C@@H](O2)C(C)(C)O)C CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C[C@@H](O2)C(C)(C)O)C 1 TCMID_I_572 itcm_i_31112 31113 (3s,6s)-6,7-dihydroxy-6,7-dihydrolilool-3-o-β-d-glucopyranoside 11068096 C[C@](CC[C@@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C[C@](CC[C@@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_5813 itcm_i_31113 31114 isopaulownin 13040-46-5 11068649 C1[C@@H]2[C@H](OC[C@@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 C1[C@@H]2[C@H](OC[C@@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 2 SMIT00825 TCMID_I_11578 itcm_i_31114 31115 fern-9(11)-en-12β-ol 11069955 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C 0 TCMID_I_7759 itcm_i_31115 31116 dihydrogenistin 11070108 C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O 2 TCMID_I_5620 itcm_i_31116 31117 artocommunol ce 11070113 CC(=CC(C1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC=C(C=C4)OC)O)C CC(=CC(C1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC=C(C=C4)OC)O)C 3 TCMID_I_1814 itcm_i_31117 31118 guggulsterol y 11070131 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4[C@](C)(CCCC(C)(C)O)O)O)C)O C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4[C@](C)(CCCC(C)(C)O)O)O)C)O 0 TCMID_I_9074 itcm_i_31118 31119 11-homohydroxyldidrovaltrate 11070460 CCC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C CCC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C 0 TCMID_I_9609 itcm_i_31119 31120 1-o-(e)-caffeoyl-β-gentiobiose 11071182 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O 1 TCMID_I_2905 | TCMID_I_36112 itcm_i_31120 31121 (3s)-3-o-(3',4'-diangeloyl-β-d-glucopyranosyl-oxy)-6-hydroperoxy-3,7-dimethylocta-1,7-di-ene 11071297 C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@@](C)(CCC(C(=C)C)OO)C=C)CO C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@@](C)(CCC(C(=C)C)OO)C=C)CO 0 TCMID_I_5353 itcm_i_31121 31122 fomlactone a 11071470 C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)[C@]6([C@]3([C@@H]1CC6)C)C C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)[C@]6([C@]3([C@@H]1CC6)C)C 0 TCMID_I_7875 itcm_i_31122 31123 4,4'-o-dimethylellagicacid3-(2'',3''-di-o-acetyl)-α-l-rhamnoside 11071799 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)O)OC)OC)OC(=O)C)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)O)OC)OC)OC(=O)C)OC(=O)C)O 4 TCMID_I_6345 itcm_i_31123 31124 orthosiphol w 11071897 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)C 1 TCMID_I_16227 itcm_i_31124 31125 corossoline 11071966 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O 0 TCMID_I_4089 itcm_i_31125 31126 segetene b 11072574 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC5=C(CC(C5=O)(C)C)[C@]([C@H]2OC(=O)C)([C@H]4OC(=O)C)C)OC(=O)C)OC(=O)COC(=O)C)O C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC5=C(CC(C5=O)(C)C)[C@]([C@H]2OC(=O)C)([C@H]4OC(=O)C)C)OC(=O)C)OC(=O)COC(=O)C)O 1 TCMID_I_19642 itcm_i_31126 31127 saprosmoside g 11072720 C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CO[C@H]([C@H]5[C@@H]4[C@H](C=C5CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C(=O)O)CO C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CO[C@H]([C@H]5[C@@H]4[C@H](C=C5CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C(=O)O)CO 0 TCMID_I_19336 itcm_i_31127 31128 1-o-(e)-caffeoyl-3-o-galloyl-4,6-(s)-hhdp-β-d-glucopyranose 11072809 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O 4 TCMID_I_2904 itcm_i_31128 31129 2α,23-dihydroxy-3β-sulfoxyolean-12-en-28-oicacid o-α-l-rhamnopyranosyl-(1→4)-o-β-d-glucopyranosyl-(1→6)-β-d-glucopyranosylester sodium salt 11073158 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)OS(=O)(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)OS(=O)(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_6138 itcm_i_31129 31130 isoneonepetalactone 11073784 C[C@@H]1COC(=O)C2=C(CC[C@H]12)C C[C@@H]1COC(=O)C2=C(CC[C@H]12)C 0 TCMID_I_11557 | TCMID_I_15428 itcm_i_31130 31131 n-(3-phenylpropanoyl)pyrrole 11074385 C1=CC=C(C=C1)CCC(=O)N2C=CC=C2 C1=CC=C(C=C1)CCC(=O)N2C=CC=C2 2 TCMID_I_17116 itcm_i_31131 31132 Patriscabrol 11074397 C[C@@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O C[C@@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O 0 TCMID_I_32506 itcm_i_31132 31133 (1s,2s,4r,8s)-p-menthane-1,2,8,9-tetrol 11074485 C[C@@]1(CC[C@H](C[C@@H]1O)[C@@](C)(CO)O)O C[C@@]1(CC[C@H](C[C@@H]1O)[C@@](C)(CO)O)O 0 TCMID_I_13728 itcm_i_31133 31134 lycoposerramine h 11076230 CC1=C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@H]2O CC1=C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)C(=O)[C@H]2O 0 TCMID_I_13220 itcm_i_31134 31135 chinensiolide c 11076242 CC1=C2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O CC1=C2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O 0 TCMID_I_3535 itcm_i_31135 31136 benzyl 2-hydroxy-3,6-dimethoxybenzoate 11077057 COC1=C(C(=C(C=C1)OC)O)C(=O)OCC2=CC=CC=C2 COC1=C(C(=C(C=C1)OC)O)C(=O)OCC2=CC=CC=C2 2 TCMID_I_2291 itcm_i_31136 31137 stemofuran j 11077369 CC1=C(C(=C(C=C1C2=CC3=C(C=CC=C3O2)O)OC)C)OC CC1=C(C(=C(C=C1C2=CC3=C(C=CC=C3O2)O)OC)C)OC 3 TCMID_I_26169 itcm_i_31137 31138 morusimicacid f 11078006 C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O 0 TCMID_I_14986 itcm_i_31138 31139 detetrahydroconidendrin b 11079065 COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC 3 TCMID_I_5279 itcm_i_31139 31140 meridinol 11079164 C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 2 TCMID_I_13776 itcm_i_31140 31141 2,3-dihydro-7-methoxy-2s*,3r*-dimethyl-2-[4,8-dimethyl-3(e),7-nodienyl]-furo[3,2-c]coumarin 11079812 C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CCC=C(C)C C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CCC=C(C)C 2 TCMID_I_5667 itcm_i_31141 31142 (4s)-α-terpineol o-β-d-apiofuranosyl-(1→6)-β-d-glucopyranoside 11080819 CC1=CC[C@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O CC1=CC[C@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O 0 TCMID_I_20980 itcm_i_31142 31143 5-methoxy-(3'',4''-dihydro-3'',4''-diacetoxy)-2'',2''-dimethylpyrano-(7,8:5'',6'')-flavone 11080904 CC(=O)O[C@@H]1[C@H](C(OC2=CC(=C3C(=O)C=C(OC3=C12)C4=CC=CC=C4)OC)(C)C)OC(=O)C CC(=O)O[C@@H]1[C@H](C(OC2=CC(=C3C(=O)C=C(OC3=C12)C4=CC=CC=C4)OC)(C)C)OC(=O)C 3 TCMID_I_13901 itcm_i_31143 31144 (3s,6r)-6,7-dihydroxy-6,7-dihydrolilool-3-o-β-d-(3-o-potassium sulfo)-glucopyrano-side 11081148 C[C@](CC[C@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O C[C@](CC[C@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O 0 TCMID_I_5896 itcm_i_31144 31145 taxinine a 11081282 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_20782 itcm_i_31145 31146 adenthin j 11081505 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O 0 TCMID_I_614 itcm_i_31146 31147 adenthin k 11081506 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3O)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C 0 TCMID_I_615 | TCMID_I_21499 | TCMID_I_21500 itcm_i_31147 31148 n-benzoylbuxahyrcanine 11081720 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C 1 TCMID_I_2233 itcm_i_31148 31149 saucerneol b 11081941 C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)O)OC)O)OC)C C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)O)OC)O)OC)C 3 SMIT17601 TCMID_I_19384 itcm_i_31149 31150 pabularin c 11082393 CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(C)(C)C(COC3=C4C(=CC5=C3OC=C5)C=CC(=O)O4)O CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(C)(C)C(COC3=C4C(=CC5=C3OC=C5)C=CC(=O)O4)O 4 TCMID_I_16476 itcm_i_31150 31151 muricin g 11082541 CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_15088 itcm_i_31151 31152 orthosiphol t 11082749 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1O)(C)C)C)OC(=O)C5=CC=CC=C5 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1O)(C)C)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_16224 itcm_i_31152 31153 12β,21-dihydroxycimigenol3-o-α-l-arabinopyranoside 11082834 C[C@]12[C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]1([C@H]6[C@@H](C[C@@H]7[C@H](O[C@@]6([C@@H]2O)O7)C(C)(C)O)CO)C)O)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O C[C@]12[C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]1([C@H]6[C@@H](C[C@@H]7[C@H](O[C@@]6([C@@H]2O)O7)C(C)(C)O)CO)C)O)CC[C@@H](C4(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O 0 TCMID_I_5789 | TCMID_I_42093 itcm_i_31153 31154 3'-o-β-d-glucopyranosylsyringopicroside 11082859 C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O 1 TCMID_I_8736 itcm_i_31154 31155 ilicifolioside a 11082905 CCOC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)C4=CC(=C(C=C4)O)O CCOC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)C4=CC(=C(C=C4)O)O 2 TCMID_I_10986 itcm_i_31155 31156 (25ξ)-solanidan-3β,23β-dihydroxy3-o-β-d-glucopyranosyl(1→2)-[β-d-xylopy-ranosyl(1→3)]-β-d-glucopyranosyl(1→4)-β-d-galactopyranoside 11083181 CC[C@H]1CCCC([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4[C@@H]5[C@H]([C@H]3[C@@H]2CC(=O)O1)O5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)OC)C)O[C@H]7CC[C@@H]([C@H](O7)C)N(C)C CC[C@H]1CCCC([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4[C@@H]5[C@H]([C@H]3[C@@H]2CC(=O)O1)O5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)OC)C)O[C@H]7CC[C@@H]([C@H](O7)C)N(C)C 0 TCMID_I_20037 itcm_i_31156 31157 isokhusinodiol 11085852 CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2[C@H](C1)O)(C)O)C(C)C CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2[C@H](C1)O)(C)O)C(C)C 0 TCMID_I_11468 itcm_i_31157 31158 artabotine d 11088112 COC1=C2C3=CC=CC=C3C(=O)C4=C2C(=C(C(=O)N4)OC)C=C1 COC1=C2C3=CC=CC=C3C(=O)C4=C2C(=C(C(=O)N4)OC)C=C1 3 TCMID_I_1772 | TCMID_I_32508 itcm_i_31158 31159 flemichapparin c 11088179 COC1=CC2=C(C=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2 COC1=CC2=C(C=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2 4 TCMID_I_7825 itcm_i_31159 31160 irisoid d 11088678 C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C=C4O3)OCO5)O C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C=C4O3)OCO5)O 3 TCMID_I_11166 itcm_i_31160 31161 (1s,4s,8s)-8,9-dihydroxytetrahydrocarvone 9-o-β-d-glucopyranoside 11089348 C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_6141 itcm_i_31161 31162 2α-hydroxytirotundin 11089915 C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(C[C@H]([C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(C[C@H]([C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_10768 itcm_i_31162 31163 myrsinionoside c 11090132 C[C@@H]1C[C@@H](CC([C@H]1CC[C@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_15204 itcm_i_31163 31164 tokinolide,b 11090206 CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC 0 TCMID_I_28854 itcm_i_31164 31165 officinoside b 11090373 C[C@H]([C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C[C@H]([C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 0 TCMID_I_16006 itcm_i_31165 31166 (1'r,2'r)-4-o-methylguaiacyl glycerol 3'-o-β-d-glucopyranoside 11090411 COC1=C(C=C(C=C1)[C@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC COC1=C(C=C(C=C1)[C@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC 1 TCMID_I_14468 itcm_i_31166 31167 orthosipholz 11090752 CC(=O)OC1=C[C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C(C1=O)(C)C)C CC(=O)OC1=C[C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C(C1=O)(C)C)C 0 TCMID_I_16230 itcm_i_31167 31168 11-methoxy-19-(r)-hydroxygelselegine 11090753 C[C@H]([C@@]1([C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC)CO)O C[C@H]([C@@]1([C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC)CO)O 1 TCMID_I_13954 itcm_i_31168 31169 adenthin i 11091621 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)O)OC(=O)C)C(=O)C4=C)O)C)O 0 TCMID_I_613 itcm_i_31169 31170 gymsterkoreaside b 11091753 C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)O C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)O 0 TCMID_I_9104 itcm_i_31170 31171 16α-hydroxymollic acid 11092158 C[C@H](CCC=C(C)C)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O C[C@H](CCC=C(C)C)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O 0 TCMID_I_39030 itcm_i_31171 31172 (4 e,2s,3r)-2-n-eicosanoyl-4-tetradecasphin-genine 11092732 CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC)O CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC)O 0 TCMID_I_6723 itcm_i_31172 31173 2,3-dihydro-7,7''-dimethoxyamentoflavone 11092980 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)O COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC)O 5 TCMID_I_5599 itcm_i_31173 31174 muricin e 11092987 CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_15086 itcm_i_31174 31175 cis-corossolone 11093061 CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)O)O 0 TCMID_I_4091 itcm_i_31175 31176 (6-o-(e)-p-coumaroyl)-β-d?fructofuranosyl-(2→1)-(6-o-(e)-p-coumaroyl)-α-d-gluco-pyranoside 11093420 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)CO)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)CO)O)O)O)O 2 TCMID_I_4158 itcm_i_31176 31177 pictoside a 11093920 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)O)C)C)C)O)O)O)O)O 0 TCMID_I_17336 itcm_i_31177 31178 4-acetylaminoethylphenyl-1-o-[6-o-(z)-p-meth-oxycinmoyl-β-d-glucopyranosyl(1→2)]-[β-d-glucopyranosyl(1→3)]-α-l-rhamnopyrano-side 11094024 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)OC)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)OC)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 TCMID_I_313 itcm_i_31178 31179 yesanchinoside a 11094106 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)[C@@]6([C@@H]2C([C@H](CC6)O)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)[C@@]6([C@@H]2C([C@H](CC6)O)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 0 TCMID_I_22877 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C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)O)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)O)C)(C)C)O 0 TCMID_I_16831 itcm_i_31217 31218 lycernuicacid d 11113905 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]([C@]4(C2)O)O)(C)C)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]([C@]4(C2)O)O)(C)C)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_13166 itcm_i_31218 31219 lycernuicketone a 11114008 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)OC)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)OC)O)C 0 TCMID_I_13168 itcm_i_31219 31220 eryvarinol b 11114230 CC(=CCC1=C(C=CC(=C1)C[C@H]([C@H](C2=C(C=C(C=C2)O)OC)O)OC(=O)C3=CC(=C(C(=C3)OC)O)OC)O)C 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3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopyranosyl-(1→4)-α-l-rhamnopy-ranosyl-(1→3)]-β-d-glucopyranosyl)oxy]preg-5,16-dien-20-one 11115684 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O 0 TCMID_I_18704 itcm_i_31230 31231 methyl gamma-hydroxypyroglutamate 11116324 COC(=O)[C@@H]1C[C@H](C(=O)N1)O COC(=O)[C@@H]1C[C@H](C(=O)N1)O 0 TCMID_I_27650 itcm_i_31231 31232 4,4-dimethyl-tetracyclo[6 11117579 C[C@]12CCCC([C@]13C[C@@H]4[C@H]2[C@@]4([C@@H]3O)C)(C)C C[C@]12CCCC([C@]13C[C@@H]4[C@H]2[C@@]4([C@@H]3O)C)(C)C 0 TCMID_I_26711 itcm_i_31232 31233 baimuxinfuranicacid 11118558 C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)C(=O)O C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)C(=O)O 0 TCMID_I_2112 | TCMID_I_30643 itcm_i_31233 31234 qinghaosu iv 11119552 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1C[C@H]([C@@](O3)(O4)C)O)C C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1C[C@H]([C@@](O3)(O4)C)O)C 0 TCMID_I_18274 itcm_i_31234 31235 islandicin 4-methyl ether 11119613 CC1=CC(=C2C(=C1OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O CC1=CC(=C2C(=C1OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O 2 TCMID_I_11189 itcm_i_31235 31236 3α-acetoxydiversifolol 11120895 CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)/C=C/C(=O)OC)C CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)/C=C/C(=O)OC)C 0 TCMID_I_175 itcm_i_31236 31237 (1r,2s,4r,7s)-vicodiol 9-o-β-d-glucopyrano-side 11121133 C[C@@]12CC[C@@H]([C@]1(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H]2O C[C@@]12CC[C@@H]([C@]1(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H]2O 0 TCMID_I_22452 | TCMID_I_26951 itcm_i_31237 31238 (3s,6 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COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 2 TCMID_I_13582 itcm_i_31241 31242 pabularin a 11124670 CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O 4 TCMID_I_16474 itcm_i_31242 31243 taxumairol u 11124920 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20818 itcm_i_31243 31244 chantriolide b 11125583 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_3479 itcm_i_31244 31245 (25s)-26-[(β-d-glucopyranosyl)oxy]-22α-meth-oxyfurosta-5,20(22)-dien-3β-ylo-α-l-rhamno-pyranosyl-(1→2)-o-[o-β-d-glucopyranosyl-(1→4)-α-l-rhamnopyranosyl-(1→3)]-6-o-acetyl-β-d-glucopyranoside 11126072 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)COC(=O)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O 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C1=CC=C2C(=C1)C(=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC=C2C(=C1)C(=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_19018 itcm_i_31260 31261 inocalophyllin b 11135173 CCCC(CC(=O)O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O CCCC(CC(=O)O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O 0 TCMID_I_11063 itcm_i_31261 31262 hymenoside j 11135244 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC=CC=C2)OC(=O)CC3=CC(=C(C=C3)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC=CC=C2)OC(=O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_10852 itcm_i_31262 31263 ilicifolioside b 11135762 C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 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C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@]2([C@H](CC4)OC(=O)C)O C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@]2([C@H](CC4)OC(=O)C)O 0 TCMID_I_13226 itcm_i_31280 31281 anticancer diarylheptanoid pmv70p691-010 11141878 COC1=C(C=C2CC[C@H]3[C@@H](C2=C1)C=C[C@@H](O3)C4=CC=C(C=C4)O)O COC1=C(C=C2CC[C@H]3[C@@H](C2=C1)C=C[C@@H](O3)C4=CC=C(C=C4)O)O 2 TCMID_I_1393 itcm_i_31281 31282 irisflavone a 11142090 COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=CC=C3O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=CC=C3O)O 3 TCMID_I_11157 itcm_i_31282 31283 melissoidesin l 11142927 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=CC3=C[C@@H](C[C@@H]([C@H]32)O)C(=C)CO)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=CC3=C[C@@H](C[C@@H]([C@H]32)O)C(=C)CO)C 0 TCMID_I_13691 itcm_i_31283 31284 tetracosan-4-olide 11143096 CCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 CCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 0 TCMID_I_21022 itcm_i_31284 31285 millettocalyxin b 11143397 CC(=CCOC1=C(C=C2C(=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)C 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31297 rotundifolioside d 11147346 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C3=C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@@H]6[C@H]2O6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)CO C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C3=C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@@H]6[C@H]2O6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)CO 0 TCMID_I_18932 itcm_i_31297 31298 lapathoside b 11147473 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O 4 TCMID_I_12501 itcm_i_31298 31299 7-trinoreudesm-4(15),8-dien-1β-ol-7-one 11148221 C[C@@]12C=CC(=O)C[C@H]1C(=C)CC[C@H]2O C[C@@]12C=CC(=O)C[C@H]1C(=C)CC[C@H]2O 0 TCMID_I_21965 itcm_i_31299 31300 2,2,5-Trimethyl-7-hydroxy-2H-1-benzopyran-6-carboxylic acid methyl ester 11149312 CC1=C(C(=CC2=C1C=CC(O2)(C)C)O)C(=O)OC CC1=C(C(=CC2=C1C=CC(O2)(C)C)O)C(=O)OC 1 TCMID_I_14508 itcm_i_31300 31301 hypopurin a 11151602 CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C 1 TCMID_I_10908 itcm_i_31301 31302 longirabdolactone 11152115 C[C@@]12CCC[C@@]3([C@@H]1COC2=O)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O C[C@@]12CCC[C@@]3([C@@H]1COC2=O)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O 0 TCMID_I_12965 itcm_i_31302 31303 spiraformin a 11152473 COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O COC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O 2 TCMID_I_20173 itcm_i_31303 31304 breyniaionoside d 11153456 C[C@H](/C=C/[C@@H]1[C@]2(C[C@@H](C[C@@]1(OC2)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H](/C=C/[C@@H]1[C@]2(C[C@@H](C[C@@]1(OC2)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_2610 itcm_i_31304 31305 6-beta-hydroxyswertiajaposide,a 11153922 CO[C@H]1C2=C([C@H](COC2=O)O)[C@H]([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CO[C@H]1C2=C([C@H](COC2=O)O)[C@H]([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 TCMID_I_28515 itcm_i_31305 31306 (2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone 11154204 COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC5=C(C(=C4)OC)OCO5 COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC5=C(C(=C4)OC)OCO5 2 TCMID_I_2483 itcm_i_31306 31307 caesalpinin mj 11154268 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H](C2)OC(=O)C)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H](C2)OC(=O)C)C)O)(C)C 1 TCMID_I_2880 itcm_i_31307 31308 15-o-methyl-14-epi-neovibsanin f 11154655 CC(=CC(=O)O/C=C/[C@H]1C2=C(CO[C@H]2CC(=O)C)[C@H]3C[C@@]1(CC[C@H]3C(C)(C)OC)C)C CC(=CC(=O)O/C=C/[C@H]1C2=C(CO[C@H]2CC(=O)C)[C@H]3C[C@@]1(CC[C@H]3C(C)(C)OC)C)C 0 TCMID_I_14392 | TCMID_I_14607 itcm_i_31308 31309 vibsanin q 11154724 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)OC)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)OC)C 0 TCMID_I_22436 itcm_i_31309 31310 2,3-epoxycalealactone a 11155148 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_7059 itcm_i_31310 31311 luzonoid d 11155452 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C\C3=CC=C(C=C3)O)O)O)C(=CO1)CO CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C\C3=CC=C(C=C3)O)O)O)C(=CO1)CO 1 TCMID_I_13153 itcm_i_31311 31312 21α-hydroxyserrat-14-en-3β-yl propanedioicacid monoester 11156801 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CC(=O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CC(=O)O)C 0 TCMID_I_10707 itcm_i_31312 31313 lysidiside b 11156877 CC(C)CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(C)CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 1 TCMID_I_13255 itcm_i_31313 31314 mallophenol b 11156928 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)(C)C CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)(C)C 1 TCMID_I_13418 itcm_i_31314 31315 guangsangon m 11157778 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O 4 TCMID_I_9064 itcm_i_31315 31316 fomitoside e 11158025 CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C 0 TCMID_I_7869 itcm_i_31316 31317 ixerochinoside 11158258 C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O 2 TCMID_I_11800 itcm_i_31317 31318 fomitoside h 11158482 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C 0 TCMID_I_7872 itcm_i_31318 31319 cynoside,i 11158941 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC4=O)C)OC)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC4=O)C)OC)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC 0 TCMID_I_28590 itcm_i_31319 31320 acetyl-subproside ii 11158973 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8OC(=O)C)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8OC(=O)C)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O 0 TCMID_I_517 itcm_i_31320 31321 (4s)-5,8-dihydroxy-4-methoxy-α-tetralone 11160078 CO[C@H]1CCC(=O)C2=C(C=CC(=C12)O)O CO[C@H]1CCC(=O)C2=C(C=CC(=C12)O)O 1 TCMID_I_6006 itcm_i_31321 31322 corsifuran b 11160849 COC1=CC=C(C=C1)C2CC3=C(O2)C=CC(=C3)O COC1=CC=C(C=C1)C2CC3=C(O2)C=CC(=C3)O 2 TCMID_I_4094 itcm_i_31322 31323 illudin j 11161036 C[C@@H]1C(=O)C2=C(C[C@@](C2)(C)CO)[C@](C13CC3)(C)O C[C@@H]1C(=O)C2=C(C[C@@](C2)(C)CO)[C@](C13CC3)(C)O 0 TCMID_I_10991 itcm_i_31323 31324 canusesnol a 11161037 CC1=C2C[C@@](CC[C@]2(C=CC1=O)C)(C(C)(C)O)O CC1=C2C[C@@](CC[C@]2(C=CC1=O)C)(C(C)(C)O)O 0 TCMID_I_3104 itcm_i_31324 31325 corsifuran c 11161125 COC1=CC=C(C=C1)C2=CC3=C(O2)C=CC(=C3)OC COC1=CC=C(C=C1)C2=CC3=C(O2)C=CC(=C3)OC 3 TCMID_I_4095 itcm_i_31325 31326 3r,8r-dehydrofalcarindiol 11161235 C=CCCCCC/C=C\[C@H](C#CC#C[C@@H](C=C)O)O C=CCCCCC/C=C\[C@H](C#CC#C[C@@H](C=C)O)O 0 TCMID_I_4912 itcm_i_31326 31327 hygrophorone g12 11162215 CCCCCCCCCCCCC(/C=C\1/C=CC(=O)O1)O CCCCCCCCCCCCC(/C=C\1/C=CC(=O)O1)O 0 TCMID_I_10841 itcm_i_31327 31328 6-o-acetylhygrophorone a12 11164080 CCCCCCCCCCCCC([C@@]1([C@@H](C=CC1=O)O)O)OC(=O)C CCCCCCCCCCCCC([C@@]1([C@@H](C=CC1=O)O)O)OC(=O)C 0 TCMID_I_427 itcm_i_31328 31329 3α,4α-epoxyrupicolin d 11164347 CCC(C)C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O CCC(C)C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O 0 TCMID_I_7195 itcm_i_31329 31330 (?)-3'-o-demethyl-5-methoxymatairesinol 11164698 COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)O COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_5084 itcm_i_31330 31331 melissoidesin n 11164768 CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C([C@H](CC4)O)(C)C)C)O)C(=C)C3=O CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C([C@H](CC4)O)(C)C)C)O)C(=C)C3=O 0 TCMID_I_13693 itcm_i_31331 31332 6-o-trans-p-coumaroyl-1β-o-methylovato-furanicacid methyl ester 11165271 CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C/C3=CC=C(C=C3)O)CC(=O)OC CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C/C3=CC=C(C=C3)O)CC(=O)OC 1 TCMID_I_4176 itcm_i_31332 31333 calopolyanolide c 11165664 C[C@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C C[C@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C 2 TCMID_I_2994 itcm_i_31333 31334 7α,18-diacetoxyabiet-8(14)-en-13β-ol 11165677 CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)O CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)O 0 TCMID_I_5283 itcm_i_31334 31335 bisindolylpyrrole cpb-53-594-4 11165918 COC(=O)C1=C(C(=C(N1)C(=O)O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O COC(=O)C1=C(C(=C(N1)C(=O)O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O 5 TCMID_I_2474 itcm_i_31335 31336 2-phenylethyl d-rutinoside 11166301 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O 1 TCMID_I_26651 itcm_i_31336 31337 tyromycicacid f 11166854 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H](C1=C)C=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H](C1=C)C=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C 0 TCMID_I_22151 itcm_i_31337 31338 (2s)-1-o-heptacosanoyl glycerol 11167640 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O 0 TCMID_I_9410 itcm_i_31338 31339 phlogacanthoside b 11167789 CC1=C2[C@@H](CC3=C(C2=O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O CC1=C2[C@@H](CC3=C(C2=O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O 0 TCMID_I_17148 itcm_i_31339 31340 6'-o-α-d-mannopyranosylswertiamarin 11168628 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 TCMID_I_13499 itcm_i_31340 31341 polygalaxanthone iii 11169063 COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O 3 SMIT17271 TCMID_I_17617 itcm_i_31341 31342 maniladiol 3-o-eicosanoate 11170111 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C 0 TCMID_I_13490 itcm_i_31342 31343 epicatechin-(2β→o→7,4β→6)-[epicatechin-(4β→8)]-catechin 11170438 C1[C@@H]([C@H](OC2=C(C3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O C1[C@@H]([C@H](OC2=C(C3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O 6 TCMID_I_6859 itcm_i_31343 31344 isoxuxuarine eβ 11170557 CC1=C2C(=CC3=C1O[C@]4(C(=O)C=C5C(=CC=C6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)[C@]4(O3)C)O)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C CC1=C2C(=CC3=C1O[C@]4(C(=O)C=C5C(=CC=C6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)[C@]4(O3)C)O)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C 1 TCMID_I_11783 itcm_i_31344 31345 (4r)-5,8-dihydroxy-4-methoxy-α-tetralone 11171801 CO[C@@H]1CCC(=O)C2=C(C=CC(=C12)O)O CO[C@@H]1CCC(=O)C2=C(C=CC(=C12)O)O 1 TCMID_I_6005 itcm_i_31345 31346 dichotomine b 11173314 C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@H](CO)O)C(=O)O C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@H](CO)O)C(=O)O 3 SMIT15033 TCMID_I_5422 itcm_i_31346 31347 gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide 11174243 C/C=C/S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N C/C=C/S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_25659 itcm_i_31347 31348 10β-hydroxypseudoanisatin 11174466 C[C@@H]1C[C@H]([C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)[C@@H]3O)C)(C)O)O)O C[C@@H]1C[C@H]([C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)[C@@H]3O)C)(C)O)O)O 0 TCMID_I_10666 itcm_i_31348 31349 3-methoxy-4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-ben-zenediol 11174776 CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C(=C(C=C3)O)O)OC)C CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C(=C(C=C3)O)O)OC)C 2 TCMID_I_14028 itcm_i_31349 31350 geranyloxy sipyl aldehyde 11175348 CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/C=O)OC)/C)C CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/C=O)OC)/C)C 1 TCMID_I_8327 itcm_i_31350 31351 3α,4α-epoxyrupicolin c 11175832 C/C=C(\C)/C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O C/C=C(\C)/C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O 0 TCMID_I_7194 itcm_i_31351 31352 (?)-methyl 16-hydroxy-19-nor-2-oxo-cis-cleroda-3,13-dien-15,16-olide-20-oate 11175894 C[C@@H]1CC[C@H]2[C@@H]([C@]1(CCC3=CC(=O)OC3O)C(=O)OC)CC(=O)C=C2C C[C@@H]1CC[C@H]2[C@@H]([C@]1(CCC3=CC(=O)OC3O)C(=O)OC)CC(=O)C=C2C 0 TCMID_I_14509 itcm_i_31352 31353 (2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone 11176633 COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4 COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4 2 TCMID_I_10015 itcm_i_31353 31354 breynioside a 11176815 C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O 2 TCMID_I_2611 itcm_i_31354 31355 ixerochinolide 11176927 C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)CC4=CC=C(C=C4)O 1 TCMID_I_11799 itcm_i_31355 31356 bisindolylpyrrole cpb-53-594-5 11177483 COC(=O)C1=C(C(=C(N1)C(=O)O)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=CC=CC=C54 COC(=O)C1=C(C(=C(N1)C(=O)O)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=CC=CC=C54 5 TCMID_I_2475 itcm_i_31356 31357 trichurusin b 11178088 C/C=C(\C)/CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C C/C=C(\C)/CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C 0 TCMID_I_21563 itcm_i_31357 31358 amoradicin 11178127 CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C 2 TCMID_I_1071 itcm_i_31358 31359 dryocrassyl formate 11178577 C[C@H](COC=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CCCC5(C)C)C)C)C)C C[C@H](COC=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_6611 itcm_i_31359 31360 luzonoid e 11179020 CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO 1 TCMID_I_13154 itcm_i_31360 31361 trichurusin j 11179028 C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCOC(=O)C)CO)/C C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCOC(=O)C)CO)/C 0 TCMID_I_21571 itcm_i_31361 31362 tricin-7-o-β-d-glucopyranoside 11179379 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 3 TCMID_I_21574 itcm_i_31362 31363 styraxlignolide d 11179934 COC1=C(C=CC(=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 2 TCMID_I_20409 itcm_i_31363 31364 caesalpinin mg 11179935 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C(=O)OC)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C(=O)OC)C)O)(C)C 1 TCMID_I_2877 itcm_i_31364 31365 6'-o-α-d-galactopyranosylswertiamarin 11180185 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O 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C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_17629 itcm_i_31368 31369 (23r)-3β-[(o-β-d-apiofuranosyl-(1→2)-o-β-d-glucopyranosyl-(1→2)-o-α-l-arabinopyranos-yl-(1→6)-β-d-glucopyranosyl)oxy]-17α,23-epoxy-29-hydroxy-27-norlanost-8-ene-15,24-dione 11182331 CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)C 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CC1=COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)N=C(O3)C 4 TCMID_I_26425 itcm_i_31374 31375 isonerylgeraniol-18-oicacid 11186287 CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)O)C CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)O)C 0 TCMID_I_11560 | TCMID_I_15504 itcm_i_31375 31376 hypopurin d 11186553 CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CCC4=CCOC4=O)(CCC[C@@]3(C(=O)O2)C)C CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CCC4=CCOC4=O)(CCC[C@@]3(C(=O)O2)C)C 0 TCMID_I_10911 itcm_i_31376 31377 erylatissin b 11186717 CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C 3 TCMID_I_7305 itcm_i_31377 31378 3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl 11187204 COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O 3 TCMID_I_41656 itcm_i_31378 31379 6-o-trans-p-coumaroyl-3α-o-methyl-7-deoxy-rehmaglutin a 11187585 CO[C@H]1C[C@H]2[C@@H](C[C@@]3([C@H]2[C@H](O1)OC3)O)OC(=O)/C=C/C4=CC=C(C=C4)O 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isopicropodophyllone 11189106 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 2 TCMID_I_11589 itcm_i_31384 31385 yunngnoside b 11189431 CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@@H]2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)([C@@H]2CC3=C(O2)C=CC4=C3OC(=O)C=C4)O 2 TCMID_I_22940 itcm_i_31385 31386 12α-hydroxyfern-9(11)-ene 11189523 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2([C@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C 0 TCMID_I_10120 itcm_i_31386 31387 trichurusin e 11190174 CC(CC(C)C1C(C=CC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C)CC(C)(C=C)O CC(CC(C)C1C(C=CC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C)CC(C)(C=C)O 0 TCMID_I_21566 itcm_i_31387 31388 luzonoid f 11190726 CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C\C3=CC=C(C=C3)O)C(=CO1)CO CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C\C3=CC=C(C=C3)O)C(=CO1)CO 1 TCMID_I_13155 itcm_i_31388 31389 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,-20e(22)-dien-26-oicacid 11191532 CC(CC(/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O CC(CC(/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 TCMID_I_6167 itcm_i_31389 31390 (2s,3r,4 e,8 e)-[(2'r)-2'-hydroxyheptadecanoyl-amino]-4,8-octadecadiene-1,3-diol 11192305 CCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O CCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O 0 TCMID_I_10157 itcm_i_31390 31391 caseamembrin d 11192734 CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)OC(=O)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)OC(=O)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC 0 TCMID_I_3261 itcm_i_31391 31392 hentriacontanyl caffeate 11192829 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O 1 TCMID_I_9364 itcm_i_31392 31393 fomitoside j 11192976 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 TCMID_I_7874 itcm_i_31393 31394 4,7-dihydroxy-10-methyl-3,4,7,8,9,10-hexahydro-oxecin-2-one 11194986 C[C@@H]1CC[C@H](/C=C/[C@H](CC(=O)O1)O)O C[C@@H]1CC[C@H](/C=C/[C@H](CC(=O)O1)O)O 0 TCMID_I_6033 itcm_i_31394 31395 (+)-8-hydroxycalamenone 11195332 C[C@@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C C[C@@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C 1 TCMID_I_9876 itcm_i_31395 31396 16βh,17-hydroxy-3-oxo-19-nor-ent-kaur-4-ene 11196994 CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@@]2(CCC1=O)C)[C@@H](C4)CO CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@@]2(CCC1=O)C)[C@@H](C4)CO 0 TCMID_I_10566 itcm_i_31396 31397 drazepinone 11197138 CC1C=C(C(=O)NC2(C1C3=CC4=CC=CC=C4C=C3O2)C)C CC1C=C(C(=O)NC2(C1C3=CC4=CC=CC=C4C=C3O2)C)C 2 TCMID_I_6597 itcm_i_31397 31398 (e)-4,4'-dihydroxy-7,7'-dioxolign-8(8')-ene 11197216 C/C(=C(/C)\C(=O)C1=CC=C(C=C1)O)/C(=O)C2=CC=C(C=C2)O C/C(=C(/C)\C(=O)C1=CC=C(C=C1)O)/C(=O)C2=CC=C(C=C2)O 2 TCMID_I_5863 itcm_i_31398 31399 1-o-cis-cinmoyl-β-d-glucopyranose 11197650 C1=CC=C(C=C1)/C=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC=C(C=C1)/C=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_3704 itcm_i_31399 31400 3-o-acetylsanguinine 11197829 CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)O)O2)C)C=C1 CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)O)O2)C)C=C1 1 TCMID_I_506 itcm_i_31400 31401 americanoicacid methyl ester 11198348 COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O 2 TCMID_I_1035 | TCMID_I_29731 itcm_i_31401 31402 3(ζ),8(ζ)-dihydroxydec-9-en-4,6-yne-1-o-β-d-glucopyranoside 11198647 C=CC(C#CC#CC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O C=CC(C#CC#CC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O 0 TCMID_I_5800 itcm_i_31402 31403 calopolyanolide d 11200591 C[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C C[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C 2 TCMID_I_2995 itcm_i_31403 31404 (2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate 11202915 CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C 2 TCMID_I_14002 itcm_i_31404 31405 caseamembrin c 11203809 CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)O)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC 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C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_17597 itcm_i_31411 31412 2,6-dimethyl-2,7-octadiene-1,6-diol 11206026 C/C(=C\CC[C@@](C)(C=C)O)/CO C/C(=C\CC[C@@](C)(C=C)O)/CO 0 TCMID_I_30254 MOL013252 itcm_i_31412 31413 (+)-taraxafolin b 11207520 C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)O)O)O 1 TCMID_I_20680 itcm_i_31413 31414 endoperoxide G3 11207902 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staphylionoside e 11211418 CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/[C@H](C)O CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/[C@H](C)O 0 TCMID_I_20252 itcm_i_31420 31421 24-methylcholesta-5,24(28)-diene-3β,19-diol 11212165 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C 0 TCMID_I_14219 itcm_i_31421 31422 7- O- methylhayatidine 11212280 C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC 3 TCMID_I_37328 itcm_i_31422 31423 (2e,6 e,12e,16 e)-3,7,13,17,21-pentamethyl-10-(1-methylethenyl)-2,6,12,16,20-docosa-pentaen-1-ol 11212487 CC(=CCC/C(=C/CC/C(=C/CC(CC/C(=C/CC/C(=C/CO)/C)/C)C(=C)C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC(CC/C(=C/CC/C(=C/CO)/C)/C)C(=C)C)/C)/C)C 0 TCMID_I_16862 itcm_i_31423 31424 lupulone c 11212586 CC(C)CC(=O)C1=C2C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC(O2)C(C)(C)O CC(C)CC(=O)C1=C2C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC(O2)C(C)(C)O 0 TCMID_I_13105 itcm_i_31424 31425 trichurusin g 11213052 C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C\C=O)/C C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C\C=O)/C 0 TCMID_I_21568 itcm_i_31425 31426 salvigreside d 11214324 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O 1 TCMID_I_19200 itcm_i_31426 31427 kurramine-2'-β-n-oxide 11214954 C[N@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-] C[N@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-] 4 TCMID_I_12348 itcm_i_31427 31428 guangsangon n 11215632 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C[C@H](CC[C@@H](C)[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)[C@H]6CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CC=C9[C@@]8(CC[C@@H](C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C C[C@H](CC[C@@H](C)[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)[C@H]6CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CC=C9[C@@]8(CC[C@@H](C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C 0 TCMID_I_20581 itcm_i_31498 31499 4-Methoxycephalospolide G 11253214 C[C@@H]1CCC(=O)C[C@H]([C@H](CC(=O)O1)O)OC C[C@@H]1CCC(=O)C[C@H]([C@H](CC(=O)O1)O)OC 0 TCMID_I_10426 itcm_i_31499 31500 7,2',5'-trimethoxyflavone 11255399 COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C=C(C=C3)OC COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C=C(C=C3)OC 3 TCMID_I_21899 itcm_i_31500 31501 garcinielliptone n 11256046 CC(C)C(=O)[C@H]1C(=O)[C@H](C[C@H](C1(C)C)CC=C(C)C)CC=C(C)C CC(C)C(=O)[C@H]1C(=O)[C@H](C[C@H](C1(C)C)CC=C(C)C)CC=C(C)C 0 TCMID_I_8215 itcm_i_31501 31502 palmarumycin jc2 11256093 C1[C@@H](C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O C1[C@@H](C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O 3 TCMID_I_16543 itcm_i_31502 31503 2-β-d-glucopyranosyloxy-5-hydroxyphenyl-aceticacid methyl ester 11256426 COC(=O)CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_8696 itcm_i_31503 31504 tagitinin c 11256548 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_20594 itcm_i_31504 31505 terresterone b 11256874 CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H]([C@@H]([C@]34C)O)O)O)C CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H]([C@@H]([C@]34C)O)O)O)C 0 TCMID_I_20987 itcm_i_31505 31506 1,2-o-[2'-hydroxyoctadecyl]-glycerol 11256889 CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O 0 TCMID_I_10547 itcm_i_31506 31507 lupulone b 11258041 CC(C)C(=O)C1=C(C(=C2C(C1=O)(C=CC(O2)(C)C)CC=C(C)C)CC=C(C)C)O CC(C)C(=O)C1=C(C(=C2C(C1=O)(C=CC(O2)(C)C)CC=C(C)C)CC=C(C)C)O 0 TCMID_I_13104 itcm_i_31507 31508 vibsanin r 11258097 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(=C)C)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(=C)C)C 0 TCMID_I_22437 itcm_i_31508 31509 1-[2,4-dihydroxy-3-(3-hydroxy-2-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)propenone 11258152 CC(C)(C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)OC CC(C)(C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)OC 2 TCMID_I_5910 itcm_i_31509 31510 ent-1α,7β-diacetoxy-14α-hydroxykaur-16-en-15-one 11258623 CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)OC(=O)C)C(=O)C4=C)O)C)(C)C CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)OC(=O)C)C(=O)C4=C)O)C)(C)C 0 TCMID_I_5304 itcm_i_31510 31511 rasfonin 11259090 C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C 0 TCMID_I_18534 itcm_i_31511 31512 caesalpinin mh 11259812 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2OC(=O)C)O)C(=O)O)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2OC(=O)C)O)C(=O)O)C)O)(C)C 1 TCMID_I_2878 itcm_i_31512 31513 16-oxo-3α,21β-dihydroxyserrat-14-en-24-oicacid 11260293 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_16311 itcm_i_31513 31514 caulindole d 11260599 CC1=C[C@H]([C@@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C CC1=C[C@H]([C@@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C 4 TCMID_I_3339 itcm_i_31514 31515 caseamembrin e 11260897 CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C 0 TCMID_I_3262 itcm_i_31515 31516 16β-hydroxylupeol 3-o-eicosanoate 11262694 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C 0 TCMID_I_10345 itcm_i_31516 31517 cynoside,d 11263117 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC=C(OC4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC=C(OC4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 1 TCMID_I_28915 itcm_i_31517 31518 3-o-α-l-rhamnopyranosyl-(1→3)-[β-d-galac-topyranosyl-(1→2)]-β-d-glucuronopyranosyl-21β,22α-di-o-angeloylbarringtogenol c 11263314 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C 0 TCMID_I_18687 itcm_i_31518 31519 undecanoic,acid 11263918 CCCCCCCC[C@@H](C)C(=O)O CCCCCCCC[C@@H](C)C(=O)O 0 TCMID_I_30512 itcm_i_31519 31520 abieta-8,11,13-trien-7β-ol 11266161 CC(C)C1=C(C2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O CC(C)C1=C(C2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O 1 TCMID_I_7 itcm_i_31520 31521 cardanol 11266523 C=CC/C=C\C/C=C\CCCCCCCC1=CC(=CC=C1)O C=CC/C=C\C/C=C\CCCCCCCC1=CC(=CC=C1)O 1 SMIT14579 TCMID_I_3188 itcm_i_31521 31522 selagin 11267045 COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 TCMID_I_19660 itcm_i_31522 31523 vibsanin v 11267134 CC(=C)C(CC[C@]\1(C/C=C(\CC[C@H]2[C@@](O2)(C/C=C1)C)/C=O)C)O CC(=C)C(CC[C@]\1(C/C=C(\CC[C@H]2[C@@](O2)(C/C=C1)C)/C=O)C)O 0 TCMID_I_22441 itcm_i_31523 31524 9α,13α-epi-dioxiabiet-8(14)-en-18-ol 11267184 CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OO2 CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OO2 0 TCMID_I_6896 itcm_i_31524 31525 linixanthone b 11267293 CC1(C=CC2=CC3=C(C(=C2O1)OC)OC4=CC=CC(=C4C3=O)O)C CC1(C=CC2=CC3=C(C(=C2O1)OC)OC4=CC=CC(=C4C3=O)O)C 3 TCMID_I_12881 itcm_i_31525 31526 4,6-dihydroxy-3-[3'-me thyl-2'-butenyl]-5-[4''-hydroxy-3''-methyl-2''-butenyl]-cinmicacid 11267570 CC(=CCC1=CC(=C(C(=C1O)C/C=C(\C)/CO)O)/C=C/C(=O)O)C CC(=CCC1=CC(=C(C(=C1O)C/C=C(\C)/CO)O)/C=C/C(=O)O)C 1 TCMID_I_6022 itcm_i_31526 31527 5-prenylbutein 11267805 CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O)C 2 TCMID_I_17813 MOL004898 itcm_i_31527 31528 ludongnin f 11268457 C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O 0 TCMID_I_13061 itcm_i_31528 31529 ludongnin h 11268458 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O 0 TCMID_I_13063 itcm_i_31529 31530 isorecedensolide 11268770 CCCC1CC(=O)OC2=C1C3=C(C(=O)[C@H]([C@H](O3)C)C)C(=C2CC=C(C)C)O CCCC1CC(=O)OC2=C1C3=C(C(=O)[C@H]([C@H](O3)C)C)C(=C2CC=C(C)C)O 1 TCMID_I_11642 itcm_i_31530 31531 pc-66-633-2 11268943 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(OC3=O)O)CCC=C2C(=O)OC)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(OC3=O)O)CCC=C2C(=O)OC)C)O 0 TCMID_I_16731 | TCMID_I_16733 itcm_i_31531 31532 nigrolineaxanthone m 11269474 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)CCC(C)(C)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)CCC(C)(C)O)C 3 TCMID_I_15577 itcm_i_31532 31533 ent-11α,18-diacetoxy-7β-hydroxykaur-16-en-15-one 11270060 CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)OC(=O)C)O)C)C CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)OC(=O)C)O)C)C 0 TCMID_I_5306 itcm_i_31533 31534 Hhypolaetin 5-O-β-D-glucuronopyranoside 11272944 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)O 3 TCMID_I_32524 | TCMID_I_34040 itcm_i_31534 31535 tasumatrol e 11273753 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_20704 itcm_i_31535 31536 bisisomahanine 11273983 CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C 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11277186 C[C@@]12CC[C@H](C[C@]1([C@](C=CC2=O)(C)O)O)C(C)(C)O C[C@@]12CC[C@H](C[C@]1([C@](C=CC2=O)(C)O)O)C(C)(C)O 0 TCMID_I_3105 itcm_i_31544 31545 hibicuslide a 11277992 C[C@@H]1COC2=C(C(=O)[C@](C3=C(C=CC1=C32)C)(CC(=O)C)O)C C[C@@H]1COC2=C(C(=O)[C@](C3=C(C=CC1=C32)C)(CC(=O)C)O)C 1 TCMID_I_9535 | TCMID_I_9536 itcm_i_31545 31546 isochrysotricine 11279183 C[C@@]1(CC[C@H](O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C C[C@@]1(CC[C@H](O1)C(C)(C)O)CC2=C3C(=C4C=CC=CC4=N3)C=CN2C 1 TCMID_I_11327 itcm_i_31546 31547 cinereapyrrole b 11280180 COC(=O)C1=C(C(=CN1)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O COC(=O)C1=C(C(=CN1)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O 5 TCMID_I_3691 itcm_i_31547 31548 celephtalide c 11280198 C[C@@H](CC[C@@H]1[C@H]2CCCC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H](CC[C@@H]1[C@H]2CCCC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_3374 itcm_i_31548 31549 nigrolineaxanthone j 11280441 CC(=CCC1=C2C(=C(C=C1)O)OC3=CC4=C(CCC(O4)(C)C)C(=C3C2=O)O)C CC(=CCC1=C2C(=C(C=C1)O)OC3=CC4=C(CCC(O4)(C)C)C(=C3C2=O)O)C 3 TCMID_I_15574 itcm_i_31549 31550 n-methylplatydesmin 11281047 CC(C)([C@H]1CC2=C(C3=CC=CC=C3[N+](=C2O1)C)OC)O CC(C)([C@H]1CC2=C(C3=CC=CC=C3[N+](=C2O1)C)OC)O 2 SMIT16699 TCMID_I_14674 itcm_i_31550 31551 nigrolineaxanthone s 11282258 CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C)/C)C CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C)/C)C 3 TCMID_I_15583 itcm_i_31551 31552 trichurusin f 11282322 C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C/C=O)/C C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C/C=O)/C 0 TCMID_I_21567 itcm_i_31552 31553 vibsanin u 11282367 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CCC(C(C)(C)O)O)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CCC(C(C)(C)O)O)C 0 TCMID_I_22440 itcm_i_31553 31554 3,7-dihydroxy-2,5-diundecylphthoquinone 11283406 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C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@]6([C@@]5(OC7=C(O6)C=C8C(=C7C)C(=O)C[C@H]9[C@]8(CC[C@@]2([C@@]9(CC[C@@]3([C@H]2C[C@H](C(=O)[C@H]3O)C)C)C)C)C)C)O)C)C)C)(CC1=O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@]6([C@@]5(OC7=C(O6)C=C8C(=C7C)C(=O)C[C@H]9[C@]8(CC[C@@]2([C@@]9(CC[C@@]3([C@H]2C[C@H](C(=O)[C@H]3O)C)C)C)C)C)C)O)C)C)C)(CC1=O)C 1 TCMID_I_5744 itcm_i_31560 31561 abieta-8,11,13-trien-7-one 11289118 CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C 1 TCMID_I_9 itcm_i_31561 31562 cyrinin A 11289450 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@@]3(CO)O)O C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@@]3(CO)O)O 0 TCMID_I_32525 itcm_i_31562 31563 3,5-dihydroxyphenethyl alcohol 3-o-β-gluco-pyranoside 11290035 C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCO C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCO 1 TCMID_I_6073 itcm_i_31563 31564 8-β-acetoxyhysterone c 11290745 C[C@H]1[C@@H]2[C@@H](C[C@@]([C@@]3(C=C[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O)OC(=O)C C[C@H]1[C@@H]2[C@@H](C[C@@]([C@@]3(C=C[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O)OC(=O)C 0 TCMID_I_239 itcm_i_31564 31565 4''-hydroxydecursin 11290871 C/C(=C\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)/CO C/C(=C\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)/CO 2 TCMID_I_9967 itcm_i_31565 31566 taiwaniaquinone f 11290884 CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)C=O)OC CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)C=O)OC 0 TCMID_I_20622 itcm_i_31566 31567 denthyrsin 11291989 COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=CC(=C(C=C4O3)OC)OC)OC COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=CC(=C(C=C4O3)OC)OC)OC 4 TCMID_I_38675 itcm_i_31567 31568 eupalinilide i 11292780 C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CO)O 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CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@H]4[C@H](C(=O)[C@@]3([C@@H]4OC(=O)C)[C@@H](C2)O)COC)C)(C)C 0 TCMID_I_5308 itcm_i_31572 31573 caragaphenol a 11296881 C1=CC(=CC=C1/C=C\2/C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O C1=CC(=CC=C1/C=C\2/C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O 6 TCMID_I_3149 itcm_i_31573 31574 16β-hydroxylupeol 3-o-stearate 11297041 CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C 0 TCMID_I_10348 itcm_i_31574 31575 ternstroemiaside d 11297842 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@H]([C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@H]([C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O 0 TCMID_I_20967 itcm_i_31575 31576 julibroside j13 11297918 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O 0 TCMID_I_11925 itcm_i_31576 31577 myrothenone b 11298006 C=C[C@@]1(CC(=CC1=O)N)O C=C[C@@]1(CC(=CC1=O)N)O 0 TCMID_I_15199 itcm_i_31577 31578 homomethionin 11298145 CSCCCC(C(=O)O)N CSCCCC(C(=O)O)N 0 TCMID_I_9613 itcm_i_31578 31579 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-phthalene 11298625 C[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C C[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C 1 TCMID_I_30277 MOL000677 itcm_i_31579 31580 megastigm-5-ene-3,9-diol 11298813 CC1=C(C(C[C@@H](C1)O)(C)C)CC[C@H](C)O CC1=C(C(C[C@@H](C1)O)(C)C)CC[C@H](C)O 0 TCMID_I_13639 itcm_i_31580 31581 2,2,7-Trimethyl-5-hydroxy-2H-1-benzopyran-6-carboxylic acid methyl ester 11299632 CC1=CC2=C(C=CC(O2)(C)C)C(=C1C(=O)OC)O CC1=CC2=C(C=CC(O2)(C)C)C(=C1C(=O)OC)O 1 TCMID_I_14507 itcm_i_31581 31582 isodomoicacid c 11301378 C/C(=C\CCC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)/C(=O)O C/C(=C\CCC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)/C(=O)O 0 TCMID_I_11386 itcm_i_31582 31583 combretastatin d3 11301758 COC1=C(C=C2/C=C\C(=O)OC/C=C\C3=CC=C(C=C3)OC1=C2)O COC1=C(C=C2/C=C\C(=O)OC/C=C\C3=CC=C(C=C3)OC1=C2)O 2 TCMID_I_3940 itcm_i_31583 31584 cyclocapitelline 11301771 C[C@@]1(CC[C@@H](O1)C(C)(C)O)CC2=NC=CC3=C2NC4=CC=CC=C34 C[C@@]1(CC[C@@H](O1)C(C)(C)O)CC2=NC=CC3=C2NC4=CC=CC=C34 3 TCMID_I_4478 itcm_i_31584 31585 gymconopin b 11302483 COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O 3 TCMID_I_9099 itcm_i_31585 31586 gephyromycin 11303332 C[C@@]12CC(=O)[C@]3([C@@](C1)(CC[C@@]4([C@]3(O2)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)O C[C@@]12CC(=O)[C@]3([C@@](C1)(CC[C@@]4([C@]3(O2)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)O 1 TCMID_I_8307 itcm_i_31586 31587 6-o-cis-p-coumaroyl-1β-o-methylovatofuranicacid methyl ester 11303912 CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C\C3=CC=C(C=C3)O)CC(=O)OC CO[C@@H]1[C@H]2[C@H]([C@@H](C[C@]2(CO1)O)OC(=O)/C=C\C3=CC=C(C=C3)O)CC(=O)OC 1 TCMID_I_4175 itcm_i_31587 31588 α-polypodatetraene 11304437 CC(=CCC/C(=C/CC/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C)/C)C 0 TCMID_I_17646 itcm_i_31588 31589 5,7-dihydroxy-8-(2-methylbutanoyl)-6-[(e)-3,7-dimethylocta-2,6-dienyl]-4-phenyl-2h-chromen-2-one 11306030 CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)C/C=C(\C)/CCC=C(C)C)O CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)C/C=C(\C)/CCC=C(C)C)O 3 TCMID_I_6019 itcm_i_31589 31590 3β-acetoxy-12,19-dioxo-13(18)-oleanene 11306526 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)C4=C5C(=O)C(CC[C@@]5(CC[C@]43C)C)(C)C)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)C4=C5C(=O)C(CC[C@@]5(CC[C@]43C)C)(C)C)C)C 0 TCMID_I_174 itcm_i_31590 31591 6'-o-α-l-arabinopyranosylswertiamarin 11306715 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O 0 TCMID_I_1593 itcm_i_31591 31592 dracunculifoside j 11306857 CC(CCCCCCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)O)COC(=O)C CC(CCCCCCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O)O)COC(=O)C 3 TCMID_I_6588 itcm_i_31592 31593 salvigreside b 11307037 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCC=C2C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCC=C2C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O 0 TCMID_I_19198 itcm_i_31593 31594 staphylionoside g 11307149 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_20254 itcm_i_31594 31595 6α-acetoxy-1β,8β-dibenzoyloxy-9β-hydroxy-β-dihydroagarofuran 11307180 C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5 C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2O)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_155 itcm_i_31595 31596 (23r)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-β-d-glucopyra-nosyl-(1→2)-o-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione 11309250 CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7129 itcm_i_31596 31597 taccasteroside c 11309354 C[C@H](CC[C@@H](C)[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C C[C@H](CC[C@@H](C)[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C 0 TCMID_I_20582 itcm_i_31597 31598 4-hydroxy-5-methoxy-10-methyl-oxecane-2,7-dione a 11310764 C[C@@H]1CCC(=O)C[C@@H]([C@H](CC(=O)O1)O)OC C[C@@H]1CCC(=O)C[C@@H]([C@H](CC(=O)O1)O)OC 0 TCMID_I_10425 itcm_i_31598 31599 (5r)-2,6,9-humulatrien-5-ol-8-one 11310871 C/C/1=C\CC(/C=C/C(=O)/C(=C/[C@@H](C1)O)/C)(C)C C/C/1=C\CC(/C=C/C(=O)/C(=C/[C@@H](C1)O)/C)(C)C 0 TCMID_I_9667 itcm_i_31599 31600 nepetaefuran 11310915 C[C@@H]1CCCC2=CC(=O)[C@H](C[C@@]12C)C(C)(C)O C[C@@H]1CCCC2=CC(=O)[C@H](C[C@@]12C)C(C)(C)O 0 TCMID_I_15474 itcm_i_31600 31601 5-methanol-7-methoxy-2,2-dimethyl-2h-1-chromene-6-carboxylicacid 11311590 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)O)CO)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)O)CO)C 1 TCMID_I_13814 itcm_i_31601 31602 isoamericanoicacid a methyl ester 11313558 COC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO COC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO 2 TCMID_I_11207 | TCMID_I_28275 itcm_i_31602 31603 phlogacantholide b 11313573 CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O 0 TCMID_I_17145 itcm_i_31603 31604 linixanthone c 11313801 CC(=CCC1=CC2=C(C(=C1OC)OC)OC3=CC=CC(=C3C2=O)O)C CC(=CCC1=CC2=C(C(=C1OC)OC)OC3=CC=CC(=C3C2=O)O)C 3 TCMID_I_12882 itcm_i_31604 31605 eythro-2,2'-dimethoxy-4-(3-hydroxy-1-propenyl)-4'-(1,2,3-trihydroxypropyl)diphenylether 11314874 COC1=C(C=CC(=C1)/C=C/CO)OC2=C(C=C(C=C2)[C@@H]([C@H](CO)O)O)OC COC1=C(C=CC(=C1)/C=C/CO)OC2=C(C=C(C=C2)[C@@H]([C@H](CO)O)O)OC 2 TCMID_I_6251 itcm_i_31605 31606 orthosilignin 11315171 C[C@H]1[C@@H](C2=CC(=C(C(=C2C=C1C)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC C[C@H]1[C@@H](C2=CC(=C(C(=C2C=C1C)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC 2 TCMID_I_16209 itcm_i_31606 31607 nigrolineaxanthone r 11315494 CC1(CCC2=C(C3=C(C(=C2O1)CCC(C)(C)O)OC4=C(C3=O)C=CC=C4O)O)C CC1(CCC2=C(C3=C(C(=C2O1)CCC(C)(C)O)OC4=C(C3=O)C=CC=C4O)O)C 3 TCMID_I_15582 itcm_i_31607 31608 timosaponin H1 11316072 CC(C)[Si](C(C)C)(C(C)C)O[C@H]1C2=C[C@H]3[C@H]4[C@]2(CC1(C)C)[C@H]5[C@H](C4)[C@@H]5[C@@H]([C@@H]3O)O CC(C)[Si](C(C)C)(C(C)C)O[C@H]1C2=C[C@H]3[C@H]4[C@]2(CC1(C)C)[C@H]5[C@H](C4)[C@@H]5[C@@H]([C@@H]3O)O 0 TCMID_I_34185 itcm_i_31608 31609 vibsanin m 11316783 CC(=CC(=O)O/C=C/[C@H]1/C(=C/C(=O)C)/C(=O)C(=C[C@@H]([C@]1(C)CCC(C(=C)C)O)O)CO)C CC(=CC(=O)O/C=C/[C@H]1/C(=C/C(=O)C)/C(=O)C(=C[C@@H]([C@]1(C)CCC(C(=C)C)O)O)CO)C 0 TCMID_I_22434 itcm_i_31609 31610 breynioside b 11317861 C1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO C1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO 2 TCMID_I_2612 itcm_i_31610 31611 symplocomoside 11318712 C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)COC4=CC=CC(=C4O)C(=O)O)O)O)O C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)COC4=CC=CC(=C4O)C(=O)O)O)O)O 3 TCMID_I_20512 itcm_i_31611 31612 longicalycinin a 11319474 C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5 C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC5=CC=CC=C5 3 TCMID_I_12948 | TCMID_I_30295 itcm_i_31612 31613 luzonoside a 11319570 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 TCMID_I_13157 itcm_i_31613 31614 phyllostadimer b 11320349 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H](CO[C@@H](CO2)C(C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@H](CO[C@@H]4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@H](CO[C@@H](CO2)C(C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@H](CO[C@@H]4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O 4 TCMID_I_17216 itcm_i_31614 31615 cynoside,b 11320582 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@H]([C@@H]([C@]3(C[C@H]2O)C)CCC(=O)C4=C(OC=C4)C)C(=O)O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@H]([C@@H]([C@]3(C[C@H]2O)C)CCC(=O)C4=C(OC=C4)C)C(=O)O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)OC 1 TCMID_I_30533 itcm_i_31615 31616 3-o-α-l-rhamnopyranosyl-(1→4)-β-d-quinovo-pyranosyl pyrocincholicacid 28-o-β-d-gluco-pyranosyl-(1→6)-β-d-glucopyranosyl ester 11320692 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CCC6=C([C@@]5(CC[C@H]4C3(C)C)C)CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CCC6=C([C@@]5(CC[C@H]4C3(C)C)C)CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O)O)O 0 TCMID_I_18717 itcm_i_31616 31617 1-methoxy-4-(2-methylpropenyl)benzene 11321128 CC(=CC1=CC=C(C=C1)OC)C CC(=CC1=CC=C(C=C1)OC)C 1 TCMID_I_14026 itcm_i_31617 31618 isodrimeninol 11322321 C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3)O)(C)C C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3)O)(C)C 0 TCMID_I_11400 itcm_i_31618 31619 16α,17-dihydroxy-ent-9(11)-kauren-19-al 11324617 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34C2=CC[C@H](C3)[C@](C4)(CO)O)C)C=O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34C2=CC[C@H](C3)[C@](C4)(CO)O)C)C=O 0 TCMID_I_5932 itcm_i_31619 31620 3-oxoisotaxodione 11324923 CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C2=C(C1=O)O)(CCC(=O)C3(C)C)C CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C2=C(C1=O)O)(CCC(=O)C3(C)C)C 0 TCMID_I_16352 itcm_i_31620 31621 terresterone a 11325336 CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H](C[C@]34C)O)O)C CC(=O)C1=CC[C@@H]2[C@@]1(C(=O)C[C@H]3C2=CCC4=C[C@@H]([C@H](C[C@]34C)O)O)C 0 TCMID_I_20986 itcm_i_31621 31622 (2''s,3''s)-epoxyangeloyldecursinol 11325377 C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2CC3=C(C=C4C(=C3)C=CC(=O)O4)OC2(C)C C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2CC3=C(C=C4C(=C3)C=CC(=O)O4)OC2(C)C 2 TCMID_I_7052 itcm_i_31622 31623 ent-8s,12s-epoxy-7r,16-dihydroxyhalima-5(10),13-dien-15,16-olide 11325509 C[C@]12C[C@@H](O[C@]1([C@H](CC3=C2CCCC3(C)C)O)C)C4=CC(=O)OC4O C[C@]12C[C@@H](O[C@]1([C@H](CC3=C2CCCC3(C)C)O)C)C4=CC(=O)OC4O 0 TCMID_I_7077 itcm_i_31623 31624 plocoralide b 11326011 CC(=C)C(CC(/C(=C/C(Cl)Cl)/C)Br)Br CC(=C)C(CC(/C(=C/C(Cl)Cl)/C)Br)Br 0 TCMID_I_17550 itcm_i_31624 31625 nigrolineaxanthone k 11326411 CC(=CCC1=C2C(=C(C=C1)O)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C CC(=CCC1=C2C(=C(C=C1)O)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C 3 TCMID_I_15575 itcm_i_31625 31626 ethyl chlorogete 11326520 CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_7424 | TCMID_I_37644 itcm_i_31626 31627 staphylionoside c 11327159 C[C@@H](/C=C/[C@]12[C@](O1)([C@H]([C@H](CC2(C)C)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H](/C=C/[C@]12[C@](O1)([C@H]([C@H](CC2(C)C)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_20250 itcm_i_31627 31628 (2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone 11327496 COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C(=C3)OC)OCO4 COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C(=C3)OC)OCO4 2 TCMID_I_10014 itcm_i_31628 31629 eupalinilide j 11328460 C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2OC(=O)C)O4)C)(CO)O C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2OC(=O)C)O4)C)(CO)O 0 TCMID_I_7575 itcm_i_31629 31630 allanxanthone b 11328706 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)/C)C 3 TCMID_I_918 itcm_i_31630 31631 lycopodiin A 11328987 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@]4(C2)C=O)(C)C)O)C)(CC[C@H]([C@]3(C)CO)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@]4(C2)C=O)(C)C)O)C)(CC[C@H]([C@]3(C)CO)O)C 0 TCMID_I_38595 itcm_i_31631 31632 luzonoid g 11329012 CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)C(=CO1)CO CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)C(=CO1)CO 1 TCMID_I_13156 itcm_i_31632 31633 harunmadagascarin b 11329963 CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=O)C4=C(C3(CC=C(C)C)CC=C(C)C)OC(C=C4)(C)C)O CC1=CC(=C2C(=C1CC=C(C)C)C=C3C(=C2O)C(=O)C4=C(C3(CC=C(C)C)CC=C(C)C)OC(C=C4)(C)C)O 2 TCMID_I_9242 itcm_i_31633 31634 styraxlignolide f 11330069 COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 2 TCMID_I_20411 itcm_i_31634 31635 3'-o-β-d-glucopyranosylswertiamarin 11330097 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 TCMID_I_8733 itcm_i_31635 31636 5,6-o-β-d-diglucopyranosylangelicin 11330186 C1=CC(=O)OC2=C1C(=C(C3=C2C=CO3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC(=O)OC2=C1C(=C(C3=C2C=CO3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_5527 itcm_i_31636 31637 resveratrol-4'-o-(6''-o-galloyl)-β-d-glucopyra-noside 11330189 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O 3 TCMID_I_18633 itcm_i_31637 31638 3''''-oxo-juliprosopine 11331188 C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3=O)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3=O)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O 0 TCMID_I_16353 itcm_i_31638 31639 guangsangon j 11331217 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O 5 TCMID_I_9061 itcm_i_31639 31640 laxogenin 3-o-{o-β-d-xylopyranosyl-(1→4)-o-[α-l-arabinopyranosyl-(1→6)-β-d-gluco-pyranoside]} 11331926 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_12589 | TCMID_I_31423 itcm_i_31640 31641 desacyl-boninsaponin a 11332263 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@H]([C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@H]([C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O 0 TCMID_I_5240 itcm_i_31641 31642 1 s*,4s*,5s*-acora-8(15),9-dien-7r*-ol 11333502 C[C@H]1CC[C@H]([C@]12C[C@H](C(=C)C=C2)O)C(C)C C[C@H]1CC[C@H]([C@]12C[C@H](C(=C)C=C2)O)C(C)C 0 TCMID_I_559 itcm_i_31642 31643 5-hydroxyseselin 11334023 CC1(C=CC2=C(O1)C=C(C3=C2OC(=O)C=C3)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC(=O)C=C3)O)C 2 TCMID_I_10709 itcm_i_31643 31644 onosmin b 11334308 CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC 2 TCMID_I_16111 itcm_i_31644 31645 crataequinone b 11334815 COC1=C(OC2=C1C(=O)C(=O)C3=C2C(=CC=C3)O)OC COC1=C(OC2=C1C(=O)C(=O)C3=C2C(=CC=C3)O)OC 2 TCMID_I_4218 itcm_i_31645 31646 (+)-mopanol 11335647 C1C2=C(C=CC(=C2O)O)[C@@H]3[C@@H](O1)[C@@H](C4=C(O3)C=C(C=C4)O)O 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COC(=O)C1=C(C(=C(N1)C(=O)O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 5 TCMID_I_13190 itcm_i_31651 31652 nigrolineaxanthone o 11338893 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)OC)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)OC)O)O)C 3 TCMID_I_15579 itcm_i_31652 31653 caesalpinin mk 11339032 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3C[C@@H]2OC(=O)C)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3C[C@@H]2OC(=O)C)C)O)(C)C 1 TCMID_I_2881 itcm_i_31653 31654 4,6-di-o-acetylhygrophorone b14 11339272 CCCCCCCCCCCCCCC([C@@]1([C@H](C=CC1=O)OC(=O)C)O)OC(=O)C CCCCCCCCCCCCCCC([C@@]1([C@H](C=CC1=O)OC(=O)C)O)OC(=O)C 0 TCMID_I_5337 itcm_i_31654 31655 neovibsanin d 11340195 CC(=CC(=O)O/C=C/[C@@H]1[C@@](CC=C2[C@]13[C@H](C[C@](O3)(C)OC)OC2)(C)C/C=C/C(C)(C)OO)C CC(=CC(=O)O/C=C/[C@@H]1[C@@](CC=C2[C@]13[C@H](C[C@](O3)(C)OC)OC2)(C)C/C=C/C(C)(C)OO)C 0 TCMID_I_15463 itcm_i_31655 31656 trichurusin k 11340518 C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)COC(=O)C)/C C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)COC(=O)C)/C 0 TCMID_I_21572 itcm_i_31656 31657 tremulacinol 11341554 C1C[C@@H]([C@@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O C1C[C@@H]([C@@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O 2 TCMID_I_21493 itcm_i_31657 31658 styraxjaponoside b 11341614 COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 2 TCMID_I_20405 itcm_i_31658 31659 desoxycordifolinicacid 11341926 C=CC1[C@@H](OC=C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C=CC1[C@@H](OC=C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 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5-methoxy-3,4-dehydroxanthomegnin 11347623 CC1=CC2=C(C(=C3C(=O)C=C(C(=O)C3=C2OC)OC)O)C(=O)O1 CC1=CC2=C(C(=C3C(=O)C=C(C(=O)C3=C2OC)OC)O)C(=O)O1 2 TCMID_I_13895 itcm_i_31668 31669 2-o-acetyl-5-o-methylembelin 11348680 CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C 0 TCMID_I_465 itcm_i_31669 31670 vitedoamine a 11348702 COC1=CC2=CC3=C(CNC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC COC1=CC2=CC3=C(CNC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC 3 TCMID_I_22549 itcm_i_31670 31671 2-(4',8'-dimethylno-3',7'-dienyl)-8-hydroxy-2-methyl-2h-chromene-6-carboxylicmethylester 11349230 CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C(=CC(=C2)C(=O)OC)O)C)/C)C CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C(=CC(=C2)C(=O)OC)O)C)/C)C 1 TCMID_I_6378 itcm_i_31671 31672 kweichowenol b 11349622 C1=CC=C(C=C1)C(=O)OC[C@@]2(C=C[C@@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O C1=CC=C(C=C1)C(=O)OC[C@@]2(C=C[C@@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O 2 TCMID_I_12393 itcm_i_31672 31673 2,6-dihydroxy-4-[(e)-7-hydroxy-3,7-dimethyl-octa-2-enyloxy]benzophenone 11349632 C/C(=C\COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/CCCC(C)(C)O C/C(=C\COC1=CC(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)/CCCC(C)(C)O 2 TCMID_I_5908 itcm_i_31673 31674 licoflavone b 11349817 CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)CC=C(C)C)C CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)CC=C(C)C)C 3 TCMID_I_12769 MOL004852 itcm_i_31674 31675 spiraformin c 11350041 CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O CCCCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O 2 TCMID_I_20175 itcm_i_31675 31676 ancistrotanzanine c 11350305 C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O 3 TCMID_I_1147 itcm_i_31676 31677 7α,18-diacetoxy,9β,13β-epi-dioxiabiet-8(14)-ene 11350671 CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)COC(=O)C)C)OC(=O)C)OO2 CC(C)[C@@]12CC[C@@]3(C(=C1)[C@@H](C[C@@H]4[C@@]3(CCC[C@@]4(C)COC(=O)C)C)OC(=O)C)OO2 0 TCMID_I_5294 itcm_i_31677 31678 lupulone d 11350917 CC(C)CC(=O)C1=C(C(=C2C(C1=O)(CC(O2)C(C)(C)O)CC=C(C)C)CC=C(C)C)O CC(C)CC(=O)C1=C(C(=C2C(C1=O)(CC(O2)C(C)(C)O)CC=C(C)C)CC=C(C)C)O 0 TCMID_I_13106 itcm_i_31678 31679 hyuganoside iv 11351264 CC(C)([C@H]1[C@H](C2=C(O1)C=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O)O CC(C)([C@H]1[C@H](C2=C(O1)C=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O)O 1 TCMID_I_10925 itcm_i_31679 31680 15-o-methyl-18-oxoneovibsanin f 11351274 CC(=CC(=O)O/C=C/[C@H]1C2=C([C@H]3C[C@@]1(CC[C@H]3C(C)(C)OC)C)C(=O)O[C@H]2CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1C2=C([C@H]3C[C@@]1(CC[C@H]3C(C)(C)OC)C)C(=O)O[C@H]2CC(=O)C)C 0 TCMID_I_14640 itcm_i_31680 31681 puqienine A 11351298 C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O)O C[C@@H]1C[C@H]([C@H](N(C1)C)[C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O)O 0 TCMID_I_41092 itcm_i_31681 31682 isoesculeogenin a 11351338 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16[C@@H](C[C@@H](CN6)CO)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16[C@@H](C[C@@H](CN6)CO)O 0 TCMID_I_11415 itcm_i_31682 31683 biepiasterolide 11351701 CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@@]2(OC1=O)[C@]45C[C@@]6(CCCC(=C)[C@H]6CC4=C(C(=O)O5)C)C)C CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@@]2(OC1=O)[C@]45C[C@@]6(CCCC(=C)[C@H]6CC4=C(C(=O)O5)C)C)C 0 TCMID_I_30177 itcm_i_31683 31684 5,7-dihydroxy-6-(2-methylbutanoyl)-8-[(e)-3,7-dimethylocta-2,6-dienyl]-4-phenyl-2h-chromen-2-one 11351972 CCC(C)C(=O)C1=C(C2=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O CCC(C)C(=O)C1=C(C2=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O 3 TCMID_I_6017 itcm_i_31684 31685 2,7-dihydroxy-8-methoxy-3,6-diundecyldibenzo-furan-1,4-dione 11353603 CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O 2 TCMID_I_5974 itcm_i_31685 31686 2,8-dihydroxy-7-methoxy-3,9-diundecyldibenzo-furan-1,4-dione 11353604 CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O 2 TCMID_I_5975 itcm_i_31686 31687 newbouldiamide 11354458 CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCC(C(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O 0 TCMID_I_15509 itcm_i_31687 31688 cynoside,e 11354844 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@]7([C@@H](CO8)OC6=O)O)C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@]7([C@@H](CO8)OC6=O)O)C)C)C)OC)O 0 TCMID_I_27777 itcm_i_31688 31689 acankoreoside e 11355104 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)[C@H](C)C=O)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)[C@H](C)C=O)O)O)O)CO)O)O)O 0 TCMID_I_75 itcm_i_31689 31690 ternstroemiaside b 11355302 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O 0 TCMID_I_20965 itcm_i_31690 31691 myrothenone a 11355692 C=C[C@@]1(CC(=CC1=O)NC=O)O C=C[C@@]1(CC(=CC1=O)NC=O)O 0 TCMID_I_15198 itcm_i_31691 31692 (?)-5-hydroxy-4-methoxy-1-tetralone 11355988 CO[C@H]1CCC(=O)C2=C1C(=CC=C2)O CO[C@H]1CCC(=O)C2=C1C(=CC=C2)O 1 TCMID_I_10459 itcm_i_31692 31693 (2r,3r,5r)-2,3-epoxy-6,9-humuladien-5-ol-8-one 11357143 C/C/1=C\[C@@H](C[C@]2([C@H](O2)CC(/C=C/C1=O)(C)C)C)O C/C/1=C\[C@@H](C[C@]2([C@H](O2)CC(/C=C/C1=O)(C)C)C)O 0 TCMID_I_7104 itcm_i_31693 31694 canusesnol e 11357208 CC(=C)[C@@H]1CC[C@]2([C@@H](C[C@@H](C(=C)[C@@]2(C1)O)O)O)C CC(=C)[C@@H]1CC[C@]2([C@@H](C[C@@H](C(=C)[C@@]2(C1)O)O)O)C 0 TCMID_I_3108 itcm_i_31694 31695 6-isoinosine 11357654 C1=NC(=O)NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O C1=NC(=O)NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 TCMID_I_11462 itcm_i_31695 31696 1,3-di-o-[2',2'-di-(p-phenylene)isopropylidene]glycerol 11358079 CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C 2 TCMID_I_5480 itcm_i_31696 31697 glyceryl,monopalmitate 11359451 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O 0 TCMID_I_29772 MOL001281 itcm_i_31697 31698 (z)-5'-hydroxyjasmone 5'-o-β-d-glucopyrano-side 11359817 CC1=C(C(=O)CC1)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C(C(=O)CC1)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_10267 itcm_i_31698 31699 desmethylxanthohumol j 11360266 CC(C)(C1CC2=C(O1)C=C(C(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O CC(C)(C1CC2=C(O1)C=C(C(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O 2 TCMID_I_5262 itcm_i_31699 31700 methylnkolbisine 11360412 CC(C)(C(COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC)O)OC CC(C)(C(COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC)O)OC 3 TCMID_I_14612 itcm_i_31700 31701 1-[(pentanoyl)phloroglucinyl]-β-d-glucopyrano-side 11360765 CCCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O CCCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 TCMID_I_16873 itcm_i_31701 31702 4,6-di-o-acetylhygrophorone a12 11361466 CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)O)OC(=O)C CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)O)OC(=O)C 0 TCMID_I_5335 itcm_i_31702 31703 1β-d-glucopyranosyloxy-6α-hydroxy-eudesman-4(15)-ene 11361591 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C 0 TCMID_I_8691 itcm_i_31703 31704 11-hydroxyfruticolone 11361759 C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)C(CC3=COC=C3)O)[C@H](CC[C@]24CO4)O)COC(=O)C C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)C(CC3=COC=C3)O)[C@H](CC[C@]24CO4)O)COC(=O)C 1 TCMID_I_10131 itcm_i_31704 31705 eupalinilide h 11361957 C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O 0 TCMID_I_7573 itcm_i_31705 31706 haloxyline a 11362138 C1CCN(CC1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO C1CCN(CC1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO 0 TCMID_I_9199 itcm_i_31706 31707 multiflor-7-ene-3beta-yl acetate 11363367 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC[C@]4(C3=CC[C@H]2C1(C)C)C)C)(C)C)C)C CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC[C@]4(C3=CC[C@H]2C1(C)C)C)C)(C)C)C)C 0 TCMID_I_30088 itcm_i_31707 31708 fomitopinicacid a 11363812 C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C 0 TCMID_I_7859 itcm_i_31708 31709 guangsangon k 11365616 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O 4 TCMID_I_9062 itcm_i_31709 31710 neoorthosiphonone A 11365914 C/C/1=C/CC(=O)[C@@]2([C@@H](C[C@@H]3[C@@]([C@H]2C(=O)C1)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)O C/C/1=C/CC(=O)[C@@]2([C@@H](C[C@@H]3[C@@]([C@H]2C(=O)C1)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)O 2 TCMID_I_37495 itcm_i_31710 31711 macrocalyxin a(macrocalin a) 11366173 C[C@H]([C@@H](CCOC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2)[C@@H]([C@H](C)[C@H](CCI)O/C=C(\C)/C(=O)OC)OCC3=CC=CC=C3 C[C@H]([C@@H](CCOC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2)[C@@H]([C@H](C)[C@H](CCI)O/C=C(\C)/C(=O)OC)OCC3=CC=CC=C3 3 TCMID_I_13298 itcm_i_31711 31712 5''-o-β-d-glucopyranosylamaroswerin 11366232 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC=C6)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=CC=C6)O 2 TCMID_I_8601 itcm_i_31712 31713 upuphenol c 11366541 C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC6=C(C=C5)O[C@H]([C@@H]6C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=C2C(=CC(=C1)O)O)O)O 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C[C@@H](/C=C/[C@H]1[C@@]([C@@H]([C@@H](CC1(C)C)O)O)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](/C=C/[C@H]1[C@@]([C@@H]([C@@H](CC1(C)C)O)O)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_20249 | TCMID_I_20257 itcm_i_31757 31758 o-methyl-waltherione a 11395675 CC1=C(C(=C2C(=N1)C=CC3=C2[C@@H]4CC[C@H]([C@@]3(C5=CC=CC=C5OC)O)O4)OC)OC CC1=C(C(=C2C(=N1)C=CC3=C2[C@@H]4CC[C@H]([C@@]3(C5=CC=CC=C5OC)O)O4)OC)OC 3 TCMID_I_14807 itcm_i_31758 31759 ardisinone c 11395926 COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O COC1=CC(=C(C(=C1)O)C(=O)CCCCCCCCCCC2=C(C=CC=C2O)O)O 2 TCMID_I_1647 itcm_i_31759 31760 machillene 11395937 CC1=CC=C(C=C1)[C@H]2[C@@H](O2)CC(=C)C(C)CC(C)C(=C)C[C@H]3[C@@H](O3)C4=CC=C(C=C4)C CC1=CC=C(C=C1)[C@H]2[C@@H](O2)CC(=C)C(C)CC(C)C(=C)C[C@H]3[C@@H](O3)C4=CC=C(C=C4)C 2 TCMID_I_13287 itcm_i_31760 31761 luzonoid a 11397070 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO 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aescuflavoside 11400338 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O 3 TCMID_I_661 itcm_i_31771 31772 durupcoside c 11400369 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O 0 TCMID_I_6640 itcm_i_31772 31773 cynoside,f 11400424 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@]5([C@@H](CO6)OC4=O)O)C)OC)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CCC5=CO[C@@]6([C@]5([C@@H](CO6)OC4=O)O)C)OC)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC 0 TCMID_I_28133 itcm_i_31773 31774 lucilianoside d 11400582 C[C@@H]1CC(=O)O[C@@]12CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C C[C@@H]1CC(=O)O[C@@]12CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C 0 TCMID_I_13053 itcm_i_31774 31775 trans-3-methylsulfonyl-2-propenol 11400800 CS(=O)(=O)/C=C/CO CS(=O)(=O)/C=C/CO 0 TCMID_I_14723 itcm_i_31775 31776 (5E,7Z)-1,5,7-Dodecatriene 11401124 CCCC/C=C\C=C\CCCC=O CCCC/C=C\C=C\CCCC=O 0 TCMID_I_41385 itcm_i_31776 31777 nigrolineaisoflavone a 11402824 C1CO[C@@H]([C@H]1O)C2=COC3=CC(=CC(=C3C2=O)O)O C1CO[C@@H]([C@H]1O)C2=COC3=CC(=CC(=C3C2=O)O)O 2 TCMID_I_15563 itcm_i_31777 31778 n-pentylβ-carboline-1-propiote 11404122 CCCCCOC(=O)CCC1=NC=CC2=C1NC3=CC=CC=C23 CCCCCOC(=O)CCC1=NC=CC2=C1NC3=CC=CC=C23 3 TCMID_I_16879 itcm_i_31778 31779 engelhardione 11404174 C1CCC2=CC(=C(C=C2)O)OC3=C(C=CC(=C3)CCC(=O)C1)O C1CCC2=CC(=C(C=C2)O)OC3=C(C=CC(=C3)CCC(=O)C1)O 2 TCMID_I_6800 itcm_i_31779 31780 11,12,14-trihydroxyabieta-8,11,13-trien-7-one 11404802 CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O 1 TCMID_I_21663 itcm_i_31780 31781 iridoid cpb-53-710-2 11405465 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O 1 TCMID_I_11144 itcm_i_31781 31782 glabroisoflavanone b 11405466 CC1(C=CC2=C(O1)C=CC3=C2OCC(C3=O)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC(C3=O)C4=C(C=C(C=C4)OC)O)C 2 TCMID_I_8497 itcm_i_31782 31783 celephtalide a 11405977 C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_3372 itcm_i_31783 31784 (2s,3r,4s)-3-hydroxy-4-methyl-2-(11'-piperonyl-n-undecyl)-butanolide 11406646 C[C@H]1[C@@H]([C@@H](C(=O)O1)CCCCCCCCCCCC2=CC3=C(C=C2)OCO3)O C[C@H]1[C@@H]([C@@H](C(=O)O1)CCCCCCCCCCCC2=CC3=C(C=C2)OCO3)O 1 TCMID_I_10515 itcm_i_31784 31785 24-methylcholest-24(28)-ene-3β,5α,6β,19-tetraol 11408280 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)CO)O)O)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)CO)O)O)C 0 TCMID_I_14227 itcm_i_31785 31786 coniferyl 9-o-[β-d-apiofuranosyl(1→6)]-o-β-d-glucopyranoside 11408873 COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O 1 TCMID_I_3984 itcm_i_31786 31787 cincholicacid 11409156 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O 0 TCMID_I_3676 | TCMID_I_30780 itcm_i_31787 31788 1,3-dihydroxy-5-o-β-d-glucopyranosyl-xanthone-4-sulfote 11409876 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=C(C2=O)C(=CC(=C4S(=O)(=O)O)O)O 3 TCMID_I_5900 itcm_i_31788 31789 4'-o-β-d-glucopyranosylswertiamarin 11410073 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 0 TCMID_I_8734 itcm_i_31789 31790 guangsangon a 11411266 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O 5 TCMID_I_9052 itcm_i_31790 31791 phlogacanthoside c 11411302 CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC)C)OC1=O 1 TCMID_I_17149 itcm_i_31791 31792 lentideusether 11413373 CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=C)C[C@@H]3O)C CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=C)C[C@@H]3O)C 0 TCMID_I_12618 itcm_i_31792 31793 phomapyrone d 11413395 CC1=C(C=C(OC1=O)/C(=C/C(=O)C)/C)OC CC1=C(C=C(OC1=O)/C(=C/C(=O)C)/C)OC 1 TCMID_I_17163 itcm_i_31793 31794 tetrahydroaplotaxene 11413696 CCCCCCCC/C=C\CCCCCC=C CCCCCCCC/C=C\CCCCCC=C 0 TCMID_I_34830 itcm_i_31794 31795 lupulone f 11414391 CC(C)C(=O)C1=C(C=CC2=C1OC(C2)C(C)(C)O)O CC(C)C(=O)C1=C(C=CC2=C1OC(C2)C(C)(C)O)O 1 TCMID_I_13108 itcm_i_31795 31796 3-deoxypseudoanisatin 11414855 C[C@@H]1CC[C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O C[C@@H]1CC[C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O 0 TCMID_I_5202 itcm_i_31796 31797 petasiformin a 11415719 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O)C CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O)C 1 TCMID_I_16998 itcm_i_31797 31798 preclavulone a methyl ester 11416316 CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 0 TCMID_I_17759 itcm_i_31798 31799 ludongnin g 11417148 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4[C@@H](OC5)OC)C)COC(=O)[C@]3(C2)C1=O 0 TCMID_I_13062 itcm_i_31799 31800 eupalinilide c 11417523 CC1=C[C@@H]2[C@@H]3[C@H]1[C@@H]4[C@@H]([C@@H](C[C@@]3(CO2)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O4 CC1=C[C@@H]2[C@@H]3[C@H]1[C@@H]4[C@@H]([C@@H](C[C@@]3(CO2)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O4 0 TCMID_I_7568 itcm_i_31800 31801 stauntonine 11417946 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2C/C=C\4/[C@@H](O[C@@]5(C4[C@@H](CO5)OC3=O)C)OO)O C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2C/C=C\4/[C@@H](O[C@@]5(C4[C@@H](CO5)OC3=O)C)OO)O 0 TCMID_I_20259 itcm_i_31801 31802 ardisinone d 11418215 C1=CC(=C(C(=C1)O)CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O C1=CC(=C(C(=C1)O)CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)O)O)O 2 TCMID_I_1648 itcm_i_31802 31803 6-deacetyl-teucrolivin a 11418723 C[C@@H]1C[C@@H]([C@@]2([C@@]3([C@]1(C[C@@](O3)(C4=COC=C4)O)C)CCC(=O)[C@]25CO5)COC(=O)C)O C[C@@H]1C[C@@H]([C@@]2([C@@]3([C@]1(C[C@@](O3)(C4=COC=C4)O)C)CCC(=O)[C@]25CO5)COC(=O)C)O 1 TCMID_I_4788 itcm_i_31803 31804 xindongnin d 11420192 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)[C@@H](C4=C)O)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)[C@@H](C4=C)O)O)C 0 TCMID_I_22784 itcm_i_31804 31805 (3r)-deoxypumiloside 11420564 C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_5204 itcm_i_31805 31806 cowagarcinone e 11421303 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\COC(=O)C)O)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\COC(=O)C)O)O)OC)/C)C 3 TCMID_I_4199 itcm_i_31806 31807 methyl lithospermate b 11422787 COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)OC COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)OC 4 TCMID_I_14548 | TCMID_I_26448 itcm_i_31807 31808 onosmin a 11425005 CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O 2 TCMID_I_16110 itcm_i_31808 31809 canusesnol j 11425225 C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO C[C@@H]1CC(=O)C=C([C@@]12CC[C@@H](C2)C(=C)CO)CO 0 TCMID_I_3113 itcm_i_31809 31810 canusesnol g 11425333 C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(C)(CO)O)O C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(C)(CO)O)O 0 TCMID_I_3110 itcm_i_31810 31811 glabrocoumarin 11427657 CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3=O)O)C CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3=O)O)C 3 TCMID_I_8495 itcm_i_31811 31812 (?)-3'-o-demethyl-5-hydroxymatairesinol 11428364 COC1=CC(=CC(=C1O)O)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)O COC1=CC(=CC(=C1O)O)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_5081 itcm_i_31812 31813 gymconopin d 11428499 COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2)OC)O)CC3=CC=C(C=C3)O COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2)OC)O)CC3=CC=C(C=C3)O 3 TCMID_I_9101 | TCMID_I_29789 itcm_i_31813 31814 chlorodesnkolbisine 11428548 CC(C)(C(COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC)O)Cl CC(C)(C(COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC)O)Cl 3 TCMID_I_3547 itcm_i_31814 31815 6-o-β-d-glucopyranosyl-5-hydroxyangelicin 11428934 C1=CC(=O)OC2=C3C=COC3=C(C(=C21)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=O)OC2=C3C=COC3=C(C(=C21)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_8664 itcm_i_31815 31816 (2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone 11429099 COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC(=C(C=C4)O)OC COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC(=C(C=C4)O)OC 2 TCMID_I_10387 itcm_i_31816 31817 eupalinilide f 11429323 CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CO)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CO)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O 0 TCMID_I_7571 itcm_i_31817 31818 nigrolineaxanthone p 11430697 CCOC(C)(C)CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)O)O)O CCOC(C)(C)CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)CCC(C)(C)O)O)O 3 TCMID_I_15580 itcm_i_31818 31819 esculeogenin b 11430786 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]6([C@H]1NC[C@H](C6)CO)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]6([C@H]1NC[C@H](C6)CO)O 0 TCMID_I_7374 itcm_i_31819 31820 hydnocarpin-d 11431204 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O 4 TCMID_I_27441 itcm_i_31820 31821 styraxlignolide e 11432381 COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 2 SMIT16439 TCMID_I_20410 itcm_i_31821 31822 methyl-2β(2s)-hydroxyl-7(e)-tritriacontenoate 11432425 CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O 0 TCMID_I_14503 itcm_i_31822 31823 cis-montacin 11433476 CCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@H](CC(=O)CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@H](CC(=O)CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_14927 itcm_i_31823 31824 arnidiol 3-o-eicosanoate 11434115 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C)C 0 TCMID_I_1750 itcm_i_31824 31825 microtoenin b 11434381 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5 3 TCMID_I_14840 itcm_i_31825 31826 polygotoside b 11434544 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_17630 itcm_i_31826 31827 ternstroemiaside e 11434824 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O 0 TCMID_I_20968 itcm_i_31827 31828 polianthoside e 11434838 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_17600 itcm_i_31828 31829 1β-hydroxy-4(15),7-eudesmadiene 11435962 CC(C)C1=CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C CC(C)C1=CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C 0 TCMID_I_10108 itcm_i_31829 31830 4-methoxydianthramide b 11438059 COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O COC1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC=CC=C2O 2 SMIT16494 TCMID_I_13896 | TCMID_I_30039 itcm_i_31830 31831 deacetylfruticolone 11439457 C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)[C@H](CC[C@]24CO4)O)CO C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)[C@H](CC[C@]24CO4)O)CO 1 TCMID_I_4741 itcm_i_31831 31832 nigrolineaxanthone q 11440392 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=CC=C4)O)CCC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C(=CC=C4)O)CCC(O2)(C)C)C 3 TCMID_I_15581 itcm_i_31832 31833 gentiascabraside,a 11441067 CO[C@@H]1[C@]2(C(=CCOC2=O)[C@H]([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)O CO[C@@H]1[C@]2(C(=CCOC2=O)[C@H]([C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)O 0 TCMID_I_29388 itcm_i_31833 31834 scanderone 11441072 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)O)C 3 TCMID_I_19436 itcm_i_31834 31835 vibsanin t 11441439 CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/C=O)(C)C/C=C/C(C)(C)O)C CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/C=O)(C)C/C=C/C(C)(C)O)C 0 TCMID_I_22439 itcm_i_31835 31836 lycogarubi b 11441783 COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O COC(=O)C1=C(C(=C(N1)C(=O)OC)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=C(C=C5)O 5 TCMID_I_13191 itcm_i_31836 31837 6-acetyl-10-hydroxyteucjaponin b 11442594 C[C@@H]1C[C@H]([C@]2([C@]3(CCC[C@@]2([C@@]14C[C@H](OC4=O)C5=COC=C5)O)CO3)COC(=O)C)OC(=O)C C[C@@H]1C[C@H]([C@]2([C@]3(CCC[C@@]2([C@@]14C[C@H](OC4=O)C5=COC=C5)O)CO3)COC(=O)C)OC(=O)C 1 TCMID_I_425 itcm_i_31837 31838 caulindole c 11443468 CC1=C[C@H]([C@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C CC1=C[C@H]([C@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3C(C)(C)C=C)C4=CC5=C(C=C4)NC=C5C(C)(C)C=C 4 TCMID_I_3338 itcm_i_31838 31839 upuphenol e 11444541 C1=CC(=CC=C1[C@H]2[C@@H](C3=C(C=C(C=C3O2)O)[C@H]4[C@@H](OC5=C4C=C(C=C5)C=O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O C1=CC(=CC=C1[C@H]2[C@@H](C3=C(C=C(C=C3O2)O)[C@H]4[C@@H](OC5=C4C=C(C=C5)C=O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O 5 TCMID_I_22220 itcm_i_31839 31840 3'-hydroxyscutellarein 7-o-(6''-o-protocatechuo-yl)-β-glucopyranoside 11444791 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O 4 TCMID_I_10694 itcm_i_31840 31841 5,6,4'-trihydroxyflavone 7-o-α-l-2,3-di-o-acetylrhamnopyranosyl-(1→6)-β-d-glucopyra-noside 11445323 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)OC(=O)C)O 3 TCMID_I_21718 itcm_i_31841 31842 opercurin b 11445509 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]5[C@](C4(C)C)(O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O5)CO)O)O)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]5[C@](C4(C)C)(O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O5)CO)O)O)O)C)C)C)O)O 0 TCMID_I_16117 itcm_i_31842 31843 cincholicacid3β-o-β-d-glucopyranosyl-(1→4)-β-d-fucopy-ranoside 11445721 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C(=O)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C(=O)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_3678 itcm_i_31843 31844 phyllostadimer a 11445763 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H](CO[C@H](CO2)C(C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@@H](CO[C@@H]4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@H](CO[C@H](CO2)C(C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@@H](CO[C@@H]4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O 4 TCMID_I_17215 itcm_i_31844 31845 cynoside,g 11445764 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@]7([C@@H](CO8)OC6=O)O)C)C)C)OC)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@]7([C@@H](CO8)OC6=O)O)C)C)C)OC)O 0 TCMID_I_29577 itcm_i_31845 31846 julibroside j8 11446277 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O 0 TCMID_I_11920 itcm_i_31846 31847 yunngnin b 11447323 COC1=C2C=CC(=O)OC2=C(C(=C1)O)C=O COC1=C2C=CC(=O)OC2=C(C(=C1)O)C=O 2 TCMID_I_22938 itcm_i_31847 31848 kuraramine 11447394 CN1C[C@@H](C[C@@H](C1)C2=CC=CC(=O)N2)CO CN1C[C@@H](C[C@@H](C1)C2=CC=CC(=O)N2)CO 1 SMIT16208 TCMID_I_12336 MOL004055 itcm_i_31848 31849 1-methoxy-4-cadinene 11447728 C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)OC)C(C)C C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)OC)C(C)C 0 TCMID_I_13855 itcm_i_31849 31850 1-hydroxy-9-methoxycanthin-6-one 11448499 COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3O COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3O 4 TCMID_I_10389 itcm_i_31850 31851 2',4'-dihydroxy-4,6'-dimethoxychalcone 11449431 COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)O)O COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)O)O 2 TCMID_I_5820 itcm_i_31851 31852 barbaticacid 11449446 CCCCCCCCCCCC[C@H]([C@H](C)C(=O)O)C(=O)O CCCCCCCCCCCC[C@H]([C@H](C)C(=O)O)C(=O)O 0 TCMID_I_2146 itcm_i_31852 31853 10β-hydroxycyclopseudoanisatin 11449836 C[C@@H]1C[C@H]([C@]23[C@@]14C[C@](O2)([C@]([C@@]3(COC(=O)[C@@H]4O)C)(C)O)O)O C[C@@H]1C[C@H]([C@]23[C@@]14C[C@](O2)([C@]([C@@]3(COC(=O)[C@@H]4O)C)(C)O)O)O 0 TCMID_I_9954 itcm_i_31853 31854 phlogacantholide c 11450401 CC1=C2[C@@H](CC3=C([C@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O CC1=C2[C@@H](CC3=C([C@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O 0 TCMID_I_17146 itcm_i_31854 31855 (+ )-matairesinol 11451194 COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)O 2 TCMID_I_32528 itcm_i_31855 31856 spiraformin b 11451529 CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O CCOC(=O)CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)/C=C/C(=O)OC)O 2 TCMID_I_20174 itcm_i_31856 31857 plocoralide c 11452326 C/C(=C/C(Cl)Cl)/C(/C=C/C(C)(CBr)Cl)Br C/C(=C/C(Cl)Cl)/C(/C=C/C(C)(CBr)Cl)Br 0 TCMID_I_17551 itcm_i_31857 31858 dryocrassol 11453141 C[C@H](CO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C C[C@H](CO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_26987 | TCMID_I_31118 itcm_i_31858 31859 haloxyline b 11453345 C1C[C@H](CN(C1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO)O C1C[C@H](CN(C1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO)O 0 TCMID_I_9200 itcm_i_31859 31860 (2r*,3s*)-3-hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenthro[4,3-b]furan-5,11-diol 11454109 COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)[C@H]([C@@H](O4)C5=CC(=C(C(=C5)OC)O)OC)CO COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)[C@H]([C@@H](O4)C5=CC(=C(C(=C5)OC)O)OC)CO 3 TCMID_I_10503 itcm_i_31860 31861 phelligridin f 11454399 CC(=O)CC1(/C(=C\C2=CC(=C(C=C2)O)O)/C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)OC CC(=O)CC1(/C(=C\C2=CC(=C(C=C2)O)O)/C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)OC 3 TCMID_I_17050 itcm_i_31861 31862 phlogacanthoside a 11454726 CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC1=O 0 TCMID_I_17147 itcm_i_31862 31863 juncin q 11455696 C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)O)OC(=O)C)O)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)O)OC(=O)C)O)C)OC(=O)C)O 0 TCMID_I_11954 itcm_i_31863 31864 scortechinone j 11455801 CC(=CCC1=C(C(=C(C2=C1O[C@]34C5C[C@](C=C3C2=O)(C(=O)[C@]4(OC5(C)C)CC=C(C)C)OC)O)C(C)(C)C=C)O)C CC(=CCC1=C(C(=C(C2=C1O[C@]34C5C[C@](C=C3C2=O)(C(=O)[C@]4(OC5(C)C)CC=C(C)C)OC)O)C(C)(C)C=C)O)C 1 TCMID_I_19540 itcm_i_31864 31865 staminol d 11455867 CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C 1 TCMID_I_20245 | TCMID_I_37492 itcm_i_31865 31866 opercurin a 11456833 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O 0 TCMID_I_16116 itcm_i_31866 31867 cichoriolide A 11459313 CC1=C2[C@@H]3[C@@H](CC[C@]2(CC[C@@H]1O)C)C(=C)C(=O)O3 CC1=C2[C@@H]3[C@@H](CC[C@]2(CC[C@@H]1O)C)C(=C)C(=O)O3 0 TCMID_I_36907 itcm_i_31867 31868 11-hydroxyabieta-8,11,13-trien-7-one 11460797 CC(C)C1=CC2=C(C(=C1)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C CC(C)C1=CC2=C(C(=C1)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C 1 TCMID_I_9745 itcm_i_31868 31869 10-isopropyl-2,2,6-trimethyl-2,3,4,5-tetrahydrophtha[1,8-bc]oxocine-5,11-diol 11461177 CC1=C2[C@H](CCC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)(C)C)O CC1=C2[C@H](CCC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)(C)C)O 2 TCMID_I_26567 itcm_i_31869 31870 isotecleoxine 11461631 CC1(C(O1)COC2=C(C=C3C(=C2)N=C4C(=C3OC)C=CO4)OC)C CC1(C(O1)COC2=C(C=C3C(=C2)N=C4C(=C3OC)C=CO4)OC)C 3 TCMID_I_11730 itcm_i_31870 31871 cephalotaximide 11461634 COC1=C[C@]23CCC(=O)N2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 COC1=C[C@]23CCC(=O)N2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 1 TCMID_I_3403 itcm_i_31871 31872 (2''r,3''r)-epoxyangeloyldecursinol 11462054 C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2CC3=C(C=C4C(=C3)C=CC(=O)O4)OC2(C)C C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2CC3=C(C=C4C(=C3)C=CC(=O)O4)OC2(C)C 2 TCMID_I_7051 itcm_i_31872 31873 iridoid cpb-53-710-1 11462293 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O 1 TCMID_I_11143 itcm_i_31873 31874 (2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol 11463373 COC1=CC(=CC2=C1OCO2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO COC1=CC(=CC2=C1OCO2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO 2 TCMID_I_14003 itcm_i_31874 31875 calealactone b 11464346 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_2957 itcm_i_31875 31876 cedkathryn b 11464841 C[C@]1(C=CC(=O)O1)[C@H]2C[C@@]3(C[C@@H]4[C@H](O3)CC[C@@]56[C@@]4(C5)C(=O)O[C@H]6C7=COC=C7)OC2(C)C C[C@]1(C=CC(=O)O1)[C@H]2C[C@@]3(C[C@@H]4[C@H](O3)CC[C@@]56[C@@]4(C5)C(=O)O[C@H]6C7=COC=C7)OC2(C)C 1 TCMID_I_3348 itcm_i_31876 31877 (24z)-27-hydroxy-7,24-tirucalladien-3-one 11464855 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_10769 itcm_i_31877 31878 yunngnoside a 11465477 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2[C@@H](C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2[C@@H](C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O 2 TCMID_I_22939 itcm_i_31878 31879 (1s,2r)-1-(4'-o-β-d-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3''-methoxy-phenyl)-1,3-propanediol 11465803 COC1=C(C=CC(=C1)[C@H](CO)[C@@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)O COC1=C(C=CC(=C1)[C@H](CO)[C@@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)O 2 TCMID_I_8680 itcm_i_31879 31880 gymconopin c 11465808 COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O 4 TCMID_I_9100 itcm_i_31880 31881 lirioside 11466799 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_12853 | TCMID_I_20258 itcm_i_31881 31882 7',8'-dihydroxuxuarine aα 11468571 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC(=O)C5=C(C6=C(C=C54)O[C@@]7(C(=O)C=C8C(=CC=C9[C@]8(CC[C@@]2([C@@]9(CC[C@@]3([C@H]2C[C@H](C(=O)C3)C)C)C)C)C)[C@@]7(O6)C)O)C)C)C)C)(CC1=O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC(=O)C5=C(C6=C(C=C54)O[C@@]7(C(=O)C=C8C(=CC=C9[C@]8(CC[C@@]2([C@@]9(CC[C@@]3([C@H]2C[C@H](C(=O)C3)C)C)C)C)C)[C@@]7(O6)C)O)C)C)C)C)(CC1=O)C 1 TCMID_I_5743 itcm_i_31882 31883 echinosophoroside b 11468851 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O 0 TCMID_I_6693 itcm_i_31883 31884 p-menth-1-en-8-o 11469649 CC1=CC[C@@H](CC1)C(C)(C)OC(=O)C CC1=CC[C@@H](CC1)C(C)(C)OC(=O)C 0 TCMID_I_33823 | TCMID_I_43053 MOL008990 itcm_i_31884 31885 β-herbertenol 11470027 CC1=C(C=CC(=C1)[C@@]2(CCCC2(C)C)C)O CC1=C(C=CC(=C1)[C@@]2(CCCC2(C)C)C)O 1 TCMID_I_9425 itcm_i_31885 31886 1β,4α-dihydroxyeudesman-11-ene 11470456 CC(C)[C@@]1(CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C)O CC(C)[C@@]1(CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)O)C)O 0 TCMID_I_5887 itcm_i_31886 31887 (1r,5s,6s,7s,10r)-1β,6α-dihydroxyeudesman-4-one 11470493 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=O)[C@@H]2[C@H]1O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=O)[C@@H]2[C@H]1O)O)C 0 TCMID_I_5891 itcm_i_31887 31888 serratinine 11471487 C[C@H]1C[C@@H]([C@@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O C[C@H]1C[C@@H]([C@@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O 0 TCMID_I_19758 itcm_i_31888 31889 laurinterol 11471955 CC1=CC(=C(C=C1Br)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O CC1=CC(=C(C=C1Br)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O 1 TCMID_I_12567 itcm_i_31889 31890 neosalvianen 11472648 CC1=COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)OC(=N3)C CC1=COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)OC(=N3)C 4 TCMID_I_26434 itcm_i_31890 31891 isocyclocapitelline 11472794 C[C@@]1(CC[C@H](O1)C(C)(C)O)CC2=NC=CC3=C2NC4=CC=CC=C34 C[C@@]1(CC[C@H](O1)C(C)(C)O)CC2=NC=CC3=C2NC4=CC=CC=C34 3 TCMID_I_11360 itcm_i_31891 31892 3-hydroxy-4-methyl-2-(7'-piperonyl-n-heptyl)-butenolide 11473406 COC1=C(C(=O)OC1=C)CCCCCCCC2=CC3=C(C=C2)OCO3 COC1=C(C(=O)OC1=C)CCCCCCCC2=CC3=C(C=C2)OCO3 1 TCMID_I_10514 itcm_i_31892 31893 murrayacoumarin c 11473870 CC1CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O CC1CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O 2 TCMID_I_15108 itcm_i_31893 31894 eupalinilide g 11474825 C/C(=C\CO)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C C/C(=C\CO)/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]3[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]5([C@@H]([C@H]3O)O5)C 0 TCMID_I_7572 | TCMID_I_21364 itcm_i_31894 31895 waltherione a 11474862 CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CC[C@H]([C@@]3(C5=CC=CC=C5OC)O)O4)OC CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CC[C@H]([C@@]3(C5=CC=CC=C5OC)O)O4)OC 3 TCMID_I_22618 itcm_i_31895 31896 newbouldiaquinone 11474887 CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O 3 TCMID_I_15510 itcm_i_31896 31897 breyniaionoside b 11475255 C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(C)C)O 0 TCMID_I_2608 | TCMID_I_2609 itcm_i_31897 31898 (24s)-ergost-5-en-3β,7β-diol 11475561 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_7247 itcm_i_31898 31899 ardisinone b 11476642 CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O CC(=O)OC1=CC=CC(=C1CCCCCCCCCCC(=O)C2=C(C=C(C=C2O)OC)O)O 2 TCMID_I_1646 itcm_i_31899 31900 6-o-(4-methoxybenzoyl)-ajugol 11477204 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O 1 TCMID_I_13843 itcm_i_31900 31901 garcinielliptone m 11477259 CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C 0 TCMID_I_8214 itcm_i_31901 31902 16-oxo-21β-hydroxyserrat-14-en-3α-yl acetate 11477529 CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C 0 TCMID_I_16344 itcm_i_31902 31903 kurramine-2'-α-n-oxide 11478374 C[N@@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-] C[N@@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-] 4 TCMID_I_12347 itcm_i_31903 31904 glaucacyclopeptide a 11478874 C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC(C)C)C(C)C)C(C)C C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC(C)C)C(C)C)C(C)C 0 TCMID_I_8507 itcm_i_31904 31905 fomitoside d 11478935 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O 0 TCMID_I_7868 itcm_i_31905 31906 javanicoside k 11479645 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_11859 itcm_i_31906 31907 cincholicacid3β-o-β-d-fucopyranosyl-28-o-β-d-glucopy-ranosyl ester 11479839 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O)O)O 0 TCMID_I_3677 itcm_i_31907 31908 (23r)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-xylopyra-nosyl-(1→2)-α-l-arabinopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-o-α-l-arabino-pyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione 11480346 CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7137 itcm_i_31908 31909 setoclavine 11482216 C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O 2 TCMID_I_19774 itcm_i_31909 31910 canusesnol d 11482218 C[C@@]12CC[C@H](C[C@H]1[C@@](C=C[C@H]2O)(C)O)C(C)(C)O C[C@@]12CC[C@H](C[C@H]1[C@@](C=C[C@H]2O)(C)O)C(C)(C)O 0 TCMID_I_3107 itcm_i_31910 31911 lysidiside a 11485574 CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 TCMID_I_13254 itcm_i_31911 31912 acetyl blancoxanthone 11486950 CC(=O)OC1=CC=CC2=C1OC3=C(C2=O)C(=C4C=CC(OC4=C3C(C)(C)C=C)(C)C)O CC(=O)OC1=CC=CC2=C1OC3=C(C2=O)C(=C4C=CC(OC4=C3C(C)(C)C=C)(C)C)O 3 TCMID_I_335 itcm_i_31912 31913 norcaesalpinin md 11487292 CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C 1 TCMID_I_15714 itcm_i_31913 31914 phelligridin e 11488329 CC1=CC(=O)C2(O1)C(=CC3=CC(=C(C=C23)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4 CC1=CC(=O)C2(O1)C(=CC3=CC(=C(C=C23)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4 4 TCMID_I_17049 itcm_i_31914 31915 8β-hydroxy-teucrolivin b 11488480 CC(=O)OC[C@@]12[C@H](C(=O)[C@]([C@]([C@]1(CC[C@@H]([C@]23CO3)OC(=O)C)O)(C)CCC4=COC=C4)(C)O)O CC(=O)OC[C@@]12[C@H](C(=O)[C@]([C@]([C@]1(CC[C@@H]([C@]23CO3)OC(=O)C)O)(C)CCC4=COC=C4)(C)O)O 1 TCMID_I_10760 itcm_i_31915 31916 3-3''linked-(2'-hydroxy-4-hydroxychalcone)-(2'''-hydroxy-4 ''-hydroxy dihydrochalcone) 11488481 C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)/C=C/C(=O)C4=CC=CC=C4O)O)O C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)/C=C/C(=O)C4=CC=CC=C4O)O)O 4 TCMID_I_12883 itcm_i_31916 31917 21α-hydroxyserrat-14-en-3β-ylp-dihydrocoumarate 11490228 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC=C(C=C6)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC=C(C=C6)O)C 1 TCMID_I_10706 itcm_i_31917 31918 symplolignoside a 11490736 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)CCCO COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)CCCO 2 TCMID_I_20530 itcm_i_31918 31919 javanicoside,a 11490891 CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT14506 TCMID_I_29873 itcm_i_31919 31920 staminol c 11490943 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)C 2 TCMID_I_20244 itcm_i_31920 31921 julibroside j12 11491910 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C)[C@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O 0 TCMID_I_11924 itcm_i_31921 31922 2-carboxyl-3,4'-dihydroxy-5-β-d-xylopyra-nosyloxybibenzyl 11495151 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C(=C2)O)C(=O)O)CCC3=CC=C(C=C3)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C(=C2)O)C(=O)O)CCC3=CC=C(C=C3)O)O)O)O 2 TCMID_I_3175 itcm_i_31922 31923 gemeside b 11495491 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_8266 itcm_i_31923 31924 protocatechuoyl calleryanin 11495846 C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O 2 SMIT17342 TCMID_I_17955 | TCMID_I_15979 itcm_i_31924 31925 mangostenone e 11495983 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C 3 TCMID_I_13484 itcm_i_31925 31926 bismurrangatin 11497469 CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC)[C@@H](C(=C)C)O)O CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC)[C@@H](C(=C)C)O)O 4 TCMID_I_2485 itcm_i_31926 31927 formosadimer b 11498485 CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)O)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C 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11499243 CC1=C(C(C(=C)C1=O)(C)C)C CC1=C(C(C(=C)C1=O)(C)C)C 0 TCMID_I_14385 itcm_i_31930 31931 cassipourol 11500301 C[C@H]1CCCC([C@H]1CCC(C)CCC/C(=C/CO)/C)(C)C C[C@H]1CCCC([C@H]1CCC(C)CCC/C(=C/CO)/C)(C)C 0 TCMID_I_35777 itcm_i_31931 31932 dulcisflavan 11500740 C1[C@H]([C@H](OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O C1[C@H]([C@H](OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_6623 itcm_i_31932 31933 (2r,3r)-4',7-dihydroxy-2',5-dimethoxydihy-droflavonol 11500888 COC1=CC(=CC2=C1C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)OC)O)O COC1=CC(=CC2=C1C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)OC)O)O 2 TCMID_I_5825 itcm_i_31933 31934 kaempferol-3-o-α-l-3''-acetyl-arabinofuranoside 11503547 CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO 3 TCMID_I_12018 itcm_i_31934 31935 phoyunnin b 11503968 COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)O 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TCMID_I_12115 itcm_i_31937 31938 phoyunbene c 11507326 COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)OC COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)OC 2 TCMID_I_17184 itcm_i_31938 31939 9-hydroxymicroperfuranone 11507450 C1=CC=C(C=C1)CC2=C(C(=O)OC2O)C3=CC=C(C=C3)O C1=CC=C(C=C1)CC2=C(C(=O)OC2O)C3=CC=C(C=C3)O 2 TCMID_I_10526 itcm_i_31939 31940 ent-2,7-dioxo-3-cleroden-15-oicacid 11508272 C[C@@H]1C(=O)C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C C[C@@H]1C(=O)C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C 0 TCMID_I_6463 itcm_i_31940 31941 psoralenoside 11508879 C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_37902 itcm_i_31941 31942 smeathxanthone a 11509473 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C 3 TCMID_I_20002 itcm_i_31942 31943 piperkadsin b 11510246 C[C@H]([C@H](C1=CC(=C(C=C1)OC)OC)OC(=O)C)C2(C=C(C(=CC2=O)OC)OC)CC=C C[C@H]([C@H](C1=CC(=C(C=C1)OC)OC)OC(=O)C)C2(C=C(C(=CC2=O)OC)OC)CC=C 1 TCMID_I_27133 itcm_i_31943 31944 benzyl 2β-o-d-glucopyranosyl-3,6-dimethoxy-benzoate 11510697 COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_2289 itcm_i_31944 31945 ethyl,5-o-caffeoyl-4-o-sipoylquite 11512664 CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O 2 TCMID_I_29735 itcm_i_31945 31946 stigmasteryl-3-o-scleropyrate 11513054 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C 0 TCMID_I_20361 itcm_i_31946 31947 gymsterkoreayne g 11514622 C[C@@H]([C@@H](C#CC#C[C@H](/C=C\CCCCCC=C)O)O)O C[C@@H]([C@@H](C#CC#C[C@H](/C=C\CCCCCC=C)O)O)O 0 TCMID_I_9108 itcm_i_31947 31948 sarmentamide c 11514809 COC1=CC(=C(C=C1/C=C/C(=O)N2CCCC2)OC)OC COC1=CC(=C(C=C1/C=C/C(=O)N2CCCC2)OC)OC 1 TCMID_I_19355 itcm_i_31948 31949 neobritannilactone,a 11515118 C[C@H]1[C@H]2C=C([C@](C[C@H]2OC1=O)(C)O)[C@@H](C)CCCOC(=O)C C[C@H]1[C@H]2C=C([C@](C[C@H]2OC1=O)(C)O)[C@@H](C)CCCOC(=O)C 0 TCMID_I_29069 itcm_i_31949 31950 3-hydroxy-1,5,6-trimethoxy-2-methyl-9,10-anthraquinone 11515404 CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C(=C(C=C3)OC)OC)O CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C(=C(C=C3)OC)OC)O 2 TCMID_I_10799 itcm_i_31950 31951 ericerin b 11515478 CC(=C[C@H](C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)O)C CC(=C[C@H](C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)O)C 1 TCMID_I_7259 itcm_i_31951 31952 toddaliopsin b 11515966 CC(=O)OCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)OC CC(=O)OCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)OC 3 TCMID_I_21404 itcm_i_31952 31953 3,3'-[oxybis(methylene)]bis(9-methoxy-9h-carbazole) 11517735 CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61 CON1C2=C(C=C(C=C2)COCC3=CC4=C(C=C3)N(C5=CC=CC=C54)OC)C6=CC=CC=C61 6 TCMID_I_16431 itcm_i_31953 31954 lasianthuoside b 11518252 COCC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COCC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_12527 itcm_i_31954 31955 6-o-methylscorzocreticoside i 11518288 COC1=CC=C(C=C1)[C@@H]2CC3=C(C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2 COC1=CC=C(C=C1)[C@@H]2CC3=C(C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2 2 TCMID_I_14715 itcm_i_31955 31956 norcowanin 11518330 CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)/C)C 3 TCMID_I_15719 itcm_i_31956 31957 3-o-beta-d-glucopyranosyandrographolide 11519131 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_28537 itcm_i_31957 31958 (2s)-5,7,2',5'-tetrahydroxyflavanone 11522086 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=CC(=C3)O)O 2 TCMID_I_21093 itcm_i_31958 31959 (1r)-2-oxo-3,4-dehydroneomajucin 11522412 C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O 0 TCMID_I_16297 itcm_i_31959 31960 odoratisol c 11523033 C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C 2 TCMID_I_15986 itcm_i_31960 31961 larixphthanoe 11523271 COC1=C(C=C2C=C(C(CC2=C1)CO)C(=O)C3=CC(=C(C=C3)O)OC)O COC1=C(C=C2C=C(C(CC2=C1)CO)C(=O)C3=CC(=C(C=C3)O)OC)O 2 TCMID_I_39912 itcm_i_31961 31962 1-(4-hydroxybenzyl)-4,7-dimethoxy-9,10-dihydrophenthrene-2-ol 11523381 COC1=CC2=C(C=C1)C3=C(C=C(C(=C3CC2)CC4=CC=C(C=C4)O)O)OC COC1=CC2=C(C=C1)C3=C(C=C(C(=C3CC2)CC4=CC=C(C=C4)O)O)OC 3 TCMID_I_9836 itcm_i_31962 31963 caesalpinin k 11523688 C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C 1 TCMID_I_2873 itcm_i_31963 31964 ericerin a 11524866 CC(=CC(=O)CC1(CCC2=C(C=C3C(=C2O1)CN(C3=O)CCC4=CC=CC=C4)OC)C)C CC(=CC(=O)CC1(CCC2=C(C=C3C(=C2O1)CN(C3=O)CCC4=CC=CC=C4)OC)C)C 2 TCMID_I_7258 itcm_i_31964 31965 4(r),23-epoxy-2α,3α,19α-trihydroxy-24-norurs-12-en-28-oicacid 11526005 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]56CO6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]56CO6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_7208 itcm_i_31965 31966 3,4,5,5-tetramethylcyclopenta-1,3-diene-76 carboxylicacid 11528411 CC1=C(C(C(=C1)C(=O)O)(C)C)C CC1=C(C(C(=C1)C(=O)O)(C)C)C 0 TCMID_I_21177 itcm_i_31966 31967 sarmentamide a 11528614 C1C=CC(=O)N1C(=O)CCC2=CC=CC=C2 C1C=CC(=O)N1C(=O)CCC2=CC=CC=C2 1 TCMID_I_19353 itcm_i_31967 31968 neobritannilactone,b 11528898 C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2 C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2 0 TCMID_I_30398 itcm_i_31968 31969 disesquiterpenoid B 11528922 C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C 0 TCMID_I_39710 itcm_i_31969 31970 1-(7-hydroxy-2,6-dimethyl-1-phthyl)-4-me-thyl-3-pentanone 11529140 CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C 2 TCMID_I_10051 itcm_i_31970 31971 peltalosa 11529514 C([C@@H]1[C@H]([C@@H]([C@@]2([C@@](O1)([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@@]2([C@@](O1)([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)O 0 TCMID_I_16780 itcm_i_31971 31972 ent-7β-hydroxy-2-oxo-3-cleroden-15-oicacid 11530133 C[C@@H]1[C@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C)O C[C@@H]1[C@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C)O 0 TCMID_I_10560 itcm_i_31972 31973 salvianolicacid g 11530200 C1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O C1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O 2 TCMID_I_19192 itcm_i_31973 31974 toddaliopsin c 11530261 CC(=O)OCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O CC(=O)OCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O 3 TCMID_I_21405 itcm_i_31974 31975 andrographatoside 11533372 C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)(C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)(C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_27951 itcm_i_31975 31976 5,4'-dihydroxy-3-α-l-rhamnosyl-(1''→3')-β-d-xylopyranosyloxybibenzyl 11533550 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)OC3=CC(=CC(=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)OC3=CC(=CC(=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O 2 TCMID_I_6107 itcm_i_31976 31977 gypenoside xi 11535296 C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6[C@]5(CCC6[C@](C)(CCC=C(C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6[C@]5(CCC6[C@](C)(CCC=C(C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)O)O)O)O)O)O 0 TCMID_I_9130 itcm_i_31977 31978 (1r,7r)-1,12-dihyroxybisabola-3,10-diene 11536027 CC1=CC[C@](CC1)([C@H](C)CC/C=C(/C)\CO)O CC1=CC[C@](CC1)([C@H](C)CC/C=C(/C)\CO)O 0 TCMID_I_26601 itcm_i_31978 31979 5-hydroxy-2-(2-phenylethyl)chromone 11536299 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC=C3O2)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC=C3O2)O 3 TCMID_I_29799 itcm_i_31979 31980 bangangxanthone b 11536905 CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(C=CC=C3O2)O)O)C CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(C=CC=C3O2)O)O)C 3 TCMID_I_2136 itcm_i_31980 31981 boeravinone e 11537197 CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O 3 TCMID_I_2536 itcm_i_31981 31982 odoratisol d 11537446 C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C 2 TCMID_I_15987 itcm_i_31982 31983 1,3,5-trihydroxy-6-[2''',3'''-epoxy-3'''-methyl-butyl]-2-[2''-methyl-butanoyl]-4-[3'-methyl-2'-butenyl]-benzene 11537825 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2C(O2)(C)C)O)CC=C(C)C)O CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2C(O2)(C)C)O)CC=C(C)C)O 1 TCMID_I_21711 itcm_i_31983 31984 petatrichol b 11539802 C[C@@H]1CC[C@@]2([C@@H](C[C@]34[C@]([C@@H]2[C@H]1C)(CC[C@@]5([C@]3([C@H](O4)CC6=C5CC[C@@H](C6(C)C)O)C)C)C)O)C C[C@@H]1CC[C@@]2([C@@H](C[C@]34[C@]([C@@H]2[C@H]1C)(CC[C@@]5([C@]3([C@H](O4)CC6=C5CC[C@@H](C6(C)C)O)C)C)C)O)C 0 TCMID_I_17005 itcm_i_31984 31985 methyl 2alpha-hydroxyursolate 11540363 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@H]1C)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C2[C@H]1C)C)C(=O)OC 0 SMIT01050 TCMID_I_31646 itcm_i_31985 31986 longipedunin c 11540695 C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)O)OC)OC C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)O)OC)OC 3 TCMID_I_12962 itcm_i_31986 31987 (13s)-ent-7β-hydroxy-3-cleroden-15-oicacid 11544321 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2C)C)O C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2C)C)O 0 TCMID_I_9925 itcm_i_31987 31988 jiadifenin 11544617 C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O 0 TCMID_I_11865 itcm_i_31988 31989 glycyrrhizol a 11546269 CC(=CCC1=CC2=C(C=C1O)OC3=C2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C CC(=CCC1=CC2=C(C=C1O)OC3=C2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C 3 TCMID_I_27617 itcm_i_31989 31990 hyosgerin 11546423 CC(=O)OC[C@@H]1[C@H](OC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC CC(=O)OC[C@@H]1[C@H](OC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC 3 TCMID_I_10873 itcm_i_31990 31991 [4]-gingerdiol,,(2e)-geranial,acetal 11546481 CCCCCC1CC(OC(O1)/C=C(\C)/CCC=C(C)C)CCC2=CC(=C(C=C2)O)OC CCCCCC1CC(OC(O1)/C=C(\C)/CCC=C(C)C)CCC2=CC(=C(C=C2)O)OC 1 TCMID_I_28136 | TCMID_I_29464 itcm_i_31991 31992 (?)-(10r,10'r)-ligulacephalin a 11546595 C[C@]1(CC[C@@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC C[C@]1(CC[C@@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC 4 TCMID_I_12801 itcm_i_31992 31993 petatrichol a 11547034 C[C@@H]1CC[C@@]2([C@@H](C[C@]3([C@]([C@@H]2[C@H]1C)(CC[C@@]4([C@]35[C@H](O5)CC6=C4CC[C@H](C6(C)C)O)C)C)C)O)C C[C@@H]1CC[C@@]2([C@@H](C[C@]3([C@]([C@@H]2[C@H]1C)(CC[C@@]4([C@]35[C@H](O5)CC6=C4CC[C@H](C6(C)C)O)C)C)C)O)C 0 TCMID_I_17004 itcm_i_31993 31994 n-methyl cadine 11547504 C[N@@+]12CCC3=CC4=C(C=C3[C@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4 C[N@@+]12CCC3=CC4=C(C=C3[C@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4 2 TCMID_I_14202 itcm_i_31994 31995 atriplicosaponin b 11549629 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)CO)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)CO)C 0 TCMID_I_1998 itcm_i_31995 31996 longissiminone b 11550512 CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC 1 TCMID_I_12977 itcm_i_31996 31997 tagalsin e 11550979 C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2CCC(=O)C3=C)C)C)C=C C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2CCC(=O)C3=C)C)C)C=C 0 TCMID_I_20588 itcm_i_31997 31998 meso-secoisolariciresinol 11552274 COC1=C(C=CC(=C1)C[C@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O COC1=C(C=CC(=C1)C[C@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O 2 TCMID_I_32537 itcm_i_31998 31999 pc-66-633-1 11552280 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C)O 0 TCMID_I_16730 itcm_i_31999 32000 1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone 11553272 CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)O)OC)C CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)O)OC)C 3 TCMID_I_5973 itcm_i_32000 32001 2α,3β,19α-trihydroxy-28-norurs-12-ene 11554085 C[C@@H]1CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C C[C@@H]1CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C 0 TCMID_I_21803 itcm_i_32001 32002 (13s)-ent-18-(e)-coumaroyloxy-8(17)-labden-15-oicacid 11554552 C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC=C(C=C3)O)C)CC(=O)O C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC=C(C=C3)O)C)CC(=O)O 1 TCMID_I_4181 itcm_i_32002 32003 emindole pa 11554938 C[C@@]12CC[C@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O C[C@@]12CC[C@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O 2 TCMID_I_6772 itcm_i_32003 32004 (e)-3,5,4'-trihydroxystilbene 3-o-β-d-(6-o-galloyl)glucopyranoside 11555996 COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)/C=C/C4=CC=C(C=C4)O)O)O)O COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)/C=C/C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_21834 itcm_i_32004 32005 scutcbarbatine D 11556022 C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)O)/C=C/C5=CC(=O)OC5 C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)O)/C=C/C5=CC(=O)OC5 2 TCMID_I_32538 itcm_i_32005 32006 3,5-dimethylene-1,4,4-trimethylcyclopentene 11557292 CC1=CC(=C)C(C1=C)(C)C CC1=CC(=C)C(C1=C)(C)C 0 TCMID_I_6349 itcm_i_32006 32007 2-hydroxy-4,7-dimethoxyphenthrene 11557896 COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)O)OC COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)O)OC 3 TCMID_I_27852 itcm_i_32007 32008 salvianonol 11558483 CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)CC(C)COC(=O)C CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)CC(C)COC(=O)C 2 TCMID_I_26419 itcm_i_32008 32009 phoyunbene b 11558520 COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC 2 TCMID_I_17183 itcm_i_32009 32010 1,5,6-trihydroxy-3-m ethoxy-4-(3-hydroxyl-3-methylbutyl)xanthone 11559542 CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O CC(C)(CCC1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC)O 3 TCMID_I_21764 itcm_i_32010 32011 excoecarioside b 11560039 C[C@H]1C=C[C@@]2(O1)C(=CC(=O)CC2(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1C=C[C@@]2(O1)C(=CC(=O)CC2(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_7693 itcm_i_32011 32012 caesalpinin l 11561120 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@]([C@@H]3[C@H](C2)OC(=O)C)(C)O)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@]([C@@H]3[C@H](C2)OC(=O)C)(C)O)C)O)(C)C 1 TCMID_I_2874 itcm_i_32012 32013 dasyscyphin c 11562458 C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C[C@H]4[C@@]3(C=C(C(=O)C4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)(C)C C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C[C@H]4[C@@]3(C=C(C(=O)C4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)(C)C 0 TCMID_I_27305 itcm_i_32013 32014 sugikurojin g 11562492 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)(C)O CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)(C)O 1 TCMID_I_20447 itcm_i_32014 32015 1,3,6-tri(4-hydroxybenzyl)-4-methoxydihydro-phenthrene-2,7-diol 11563113 COC1=C2C(=C(C(=C1CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O)CCC5=CC(=C(C=C52)CC6=CC=C(C=C6)O)O COC1=C2C(=C(C(=C1CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O)CCC5=CC(=C(C=C52)CC6=CC=C(C=C6)O)O 5 TCMID_I_21674 itcm_i_32015 32016 terrestrin a 11563133 C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5 C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5 5 TCMID_I_20990 itcm_i_32016 32017 incarvillateine e 11564187 C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)/C=C(\C)/CC[C@H]3[C@@H]([C@@H]([C@@]3(C)C(=O)O[C@@H]4C[C@H]5[C@H](CN(C[C@H]5[C@@H]4C)C)C)C6=CC(=C(C=C6)O)OC)C(=O)O[C@@H]7C[C@H]8[C@H](CN(C[C@H]8[C@@H]7C)C)C)C C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)/C=C(\C)/CC[C@H]3[C@@H]([C@@H]([C@@]3(C)C(=O)O[C@@H]4C[C@H]5[C@H](CN(C[C@H]5[C@@H]4C)C)C)C6=CC(=C(C=C6)O)OC)C(=O)O[C@@H]7C[C@H]8[C@H](CN(C[C@H]8[C@@H]7C)C)C)C 1 TCMID_I_11007 itcm_i_32017 32018 tagalsin d 11565732 C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2CC[C@@H]([C@@]34CO4)O)C)C)C=C C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2CC[C@@H]([C@@]34CO4)O)C)C)C=C 0 TCMID_I_20587 itcm_i_32018 32019 helioscopinolide e 11565893 CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCC(=O)C4(C)C)C CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCC(=O)C4(C)C)C 0 TCMID_I_9313 itcm_i_32019 32020 sugikurojin f 11566133 CC(C)C1=CC2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C CC(C)C1=CC2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C 0 TCMID_I_20446 itcm_i_32020 32021 saussureoside b 11567211 CC1=C(C(C[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)/C=C/C(=O)C CC1=C(C(C[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)/C=C/C(=O)C 0 TCMID_I_19411 itcm_i_32021 32022 cpb-53-1114-4 11568293 C[C@]12CCC(=O)C([C@@H]1[C@H]([C@@H]([C@@]3([C@@H]2CC(=C)[C@]([C@H]3C(=O)OC)(C)C(=O)OC)C)O)O)(C)C C[C@]12CCC(=O)C([C@@H]1[C@H]([C@@H]([C@@]3([C@@H]2CC(=C)[C@]([C@H]3C(=O)OC)(C)C(=O)OC)C)O)O)(C)C 0 TCMID_I_4206 itcm_i_32022 32023 gemeside d 11570273 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_8268 itcm_i_32023 32024 alnuside c 11570405 CCC(C)C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O CCC(C)C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O 2 TCMID_I_961 itcm_i_32024 32025 dichotomin,j 11571081 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3 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C1=CC2=C(C=CO2)C(=C1/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC2=C(C=CO2)C(=C1/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_37903 itcm_i_32031 32032 3-o-beta-d-glucopyranosyl-14,19-dideoxyandrographo-lide 11576609 C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_29096 itcm_i_32032 32033 ent-18-(e)-caffeoyloxy-8(17)-labden-15-oicacid 11576695 C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)C)CC(=O)O C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)C)CC(=O)O 1 TCMID_I_2917 itcm_i_32033 32034 1s,13-diacetyloxy-4s-hydroxy-6r-(3-)furan-carbonyloxy-9s-cinmoyloxy-β-dihydro-agarofuran 11578068 CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)(C)O)OC(=O)C CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)(C)O)OC(=O)C 2 TCMID_I_5343 itcm_i_32034 32035 (2s,7s)-2,12,13-trihydroxy-10-campherene 11579729 C[C@]12CC[C@H]([C@@]1(C)CCC=C(CO)CO)C[C@@H]2O C[C@]12CC[C@H]([C@@]1(C)CCC=C(CO)CO)C[C@@H]2O 0 TCMID_I_26595 itcm_i_32035 32036 8βh-eremophil-3,7(11)-diene-12,8α(14,6α)-diolide 11579781 CC1=C2[C@H](C[C@H]3CCC=C4[C@]3([C@H]2OC4=O)C)OC1=O CC1=C2[C@H](C[C@H]3CCC=C4[C@]3([C@H]2OC4=O)C)OC1=O 0 TCMID_I_7227 itcm_i_32036 32037 tragopogonicacid 11580115 C1=CC(=CC=C1C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O)O C1=CC(=CC=C1C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O)O 2 TCMID_I_21484 itcm_i_32037 32038 oriciacridone e 11580650 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2C)C(=CC=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2C)C(=CC=C3)O)C 3 TCMID_I_16171 itcm_i_32038 32039 3,3'-di-o-methylellagicacid 11580745 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)OC)C(=O)O2)O COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)OC)C(=O)O2)O 4 TCMID_I_6343 | TCMID_I_41094 itcm_i_32039 32040 erybraedin c 11581938 CC(=CCC1=CC2=C(C=C1O)OC3C2COC4=C3C=CC(=C4CC=C(C)C)O)C CC(=CCC1=CC2=C(C=C1O)OC3C2COC4=C3C=CC(=C4CC=C(C)C)O)C 2 TCMID_I_7294 itcm_i_32040 32041 saussureoside a 11582143 CC(=O)/C=C/[C@@]12[C@@](O1)([C@H]([C@H](CC2(C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CC(=O)/C=C/[C@@]12[C@@](O1)([C@H]([C@H](CC2(C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 0 TCMID_I_19410 itcm_i_32041 32042 caesalpinin m 11583788 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2O)OC(=O)C)C(=O)OC)C)O)(C)C CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2O)OC(=O)C)C(=O)OC)C)O)(C)C 1 TCMID_I_2875 itcm_i_32042 32043 sugikurojin h 11584453 CC(C)[C@@H]1CC[C@]([C@]2([C@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)O)(C)O CC(C)[C@@H]1CC[C@]([C@]2([C@H]1C=C(CC2)C[C@@H]3C[C@@H]4[C@](CCCC4(C)C)(C5=CC(=C(C=C35)C(C)C)O)C)O)(C)O 1 TCMID_I_20448 itcm_i_32043 32044 plastoquinone c4 11585649 CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O 1 TCMID_I_17505 itcm_i_32044 32045 plastoquinone c3 11585652 CCCCCCCCCCCCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O CCCCCCCCCCCCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O 1 TCMID_I_17504 itcm_i_32045 32046 gymnoside x 11586164 CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)/C=C\C6=CC=CC=C6)O CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)/C=C\C6=CC=CC=C6)O 3 TCMID_I_9112 itcm_i_32046 32047 1,2,3,9-tetrahydropyrrolo(2,1-b)quizolin-1-carboxylicacid 11586561 C1CC2=NC3=CC=CC=C3CN2[C@@H]1C(=O)O C1CC2=NC3=CC=CC=C3CN2[C@@H]1C(=O)O 1 TCMID_I_21063 itcm_i_32047 32048 2-deoxo-8-o-acetyl pumilin 11589449 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CCC3=C1C)C)O)OC(=O)C2=C)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CCC3=C1C)C)O)OC(=O)C2=C)OC(=O)C 0 TCMID_I_5140 itcm_i_32048 32049 kaempferol-3-o-α-l-5''-acetyl-arabinofuranoside 11590709 CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O 3 TCMID_I_12019 itcm_i_32049 32050 (i-2s)-i-5,ii-5,i-7,ii-7,i-2',i i-2',ii-5'-heptahy-droxy-[i-6,ii-6']-flavanonylflavone 11592116 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C=CC(=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=CC=CC=C6O C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C=CC(=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=CC=CC=C6O 5 TCMID_I_9393 itcm_i_32050 32051 ethyl lithospermate 11592305 CCOC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O CCOC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O 3 TCMID_I_7456 itcm_i_32051 32052 gymnoside viii 11593237 CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)C)O CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)C)O 2 TCMID_I_9110 itcm_i_32052 32053 caesalpinin j 11598105 CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C 1 TCMID_I_2872 itcm_i_32053 32054 tibeticanol 11598276 C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=C4)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C2=C(C(=CC(=C2)O)O)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=C4)O)O)O)O)O)O 4 TCMID_I_21353 itcm_i_32054 32055 emindole pb 11598340 C[C@@]12CC[C@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O C[C@@]12CC[C@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O 2 TCMID_I_6773 itcm_i_32055 32056 ent-18-(e)-caffeoyloxy-7β-hydroxy-3-cleroden-15-oicacid 11598539 C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2COC(=O)/C=C/C3=CC(=C(C=C3)O)O)C)O C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2COC(=O)/C=C/C3=CC(=C(C=C3)O)O)C)O 1 TCMID_I_2914 itcm_i_32056 32057 penisimplicin b 11598566 CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)O[C@@](C(=O)[C@]4(C(=C)C3)C)(C)C(=O)OC)C)C CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)O[C@@](C(=O)[C@]4(C(=C)C3)C)(C)C(=O)OC)C)C 0 TCMID_I_16794 itcm_i_32057 32058 cherimolacyclopeptide d 11599937 C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)C(C)C C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)C(C)C 0 TCMID_I_3513 itcm_i_32058 32059 phoyunbene d 11601663 COC1=CC=CC(=C1OC)/C=C/C2=CC(=CC(=C2)OC)O COC1=CC=CC(=C1OC)/C=C/C2=CC(=CC(=C2)OC)O 2 TCMID_I_17185 itcm_i_32059 32060 oriciacridone c 11602007 CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2NC4=C(C3=O)C=CC=C4O)O 3 TCMID_I_16169 itcm_i_32060 32061 (+)-hardwickiicacid 11602135 C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C 1 TCMID_I_9229 | TCMID_I_9230 itcm_i_32061 32062 (?)-dihydroguaiareticacid 11602375 C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)O)OC C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)O)OC 2 TCMID_I_5623 itcm_i_32062 32063 [(-)-syringaresinol] 11604108 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 TCMID_I_39958 | TCMID_I_29886 MOL006384 itcm_i_32063 32064 kaempferol,7-o-(2,3-di-e-p-coumaroyl-r-l-rhamnoside) 11607311 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O 5 TCMID_I_29706 itcm_i_32064 32065 perforamone b 11608981 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C(CC(=C)C)O CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C(CC(=C)C)O 2 TCMID_I_16900 itcm_i_32065 32066 glycyrrhizol b 11609971 CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C 3 TCMID_I_27616 itcm_i_32066 32067 erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate 11611755 C[C@H]1[C@@H](COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC C[C@H]1[C@@H](COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC 2 TCMID_I_2425 | TCMID_I_29093 itcm_i_32067 32068 murramarin a 11613965 CC(C)C(=O)C(C1=C(C=CC2=C1O[C@]3(C=C2)O[C@H](C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C CC(C)C(=O)C(C1=C(C=CC2=C1O[C@]3(C=C2)O[C@H](C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C 3 TCMID_I_15097 itcm_i_32068 32069 procyanidin b-13'-o-gallate 11614663 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O 5 TCMID_I_31844 itcm_i_32069 32070 cpb-53-1114-4 6,7-di-p-bromobenzoate 11614790 C[C@]12CCC(=O)C([C@@H]1[C@H]([C@@H]([C@@]3([C@@H]2CC(=C)[C@]([C@H]3C(=O)OC)(C)C(=O)OC)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)(C)C C[C@]12CCC(=O)C([C@@H]1[C@H]([C@@H]([C@@]3([C@@H]2CC(=C)[C@]([C@H]3C(=O)OC)(C)C(=O)OC)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)(C)C 2 TCMID_I_4207 itcm_i_32070 32071 4-methoxy-9,10-dihydrophenthrene-1,2,7-triol 11615846 COC1=C2C(=C(C(=C1)O)O)CCC3=C2C=CC(=C3)O COC1=C2C(=C(C(=C1)O)O)CCC3=C2C=CC(=C3)O 2 TCMID_I_13905 itcm_i_32071 32072 dichroanone 11616405 CC(C)C1=C(C2=C(C(=O)C1=O)[C@@]3(CCCC(C3=C2)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@@]3(CCCC(C3=C2)(C)C)C)O 0 TCMID_I_5433 itcm_i_32072 32073 13β-hydroxyabiet-8(14)-en-7-one 11616469 CC(C)[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCCC3(C)C)C)O CC(C)[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CCCC3(C)C)C)O 0 TCMID_I_9746 itcm_i_32073 32074 ent-16α,17-dihydroxyatisan-3-one 11616742 C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C 0 TCMID_I_5758 | TCMID_I_2979 itcm_i_32074 32075 demethylsecologanol 11617742 C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCO C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCO 0 TCMID_I_5096 itcm_i_32075 32076 15α-methoxyfaciculatin b 11618968 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]3(CC[C@@]4(O3)C[C@@H](OC4)OC)[C@]56[C@@H]1[C@](CCC5)(C(=O)OC6)C CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]3(CC[C@@]4(O3)C[C@@H](OC4)OC)[C@]56[C@@H]1[C@](CCC5)(C(=O)OC6)C 0 TCMID_I_13920 | TCMID_I_14034 itcm_i_32076 32077 cochinchinone b 11619632 CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C 3 TCMID_I_3871 itcm_i_32077 32078 cypellogin b 11621517 CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O 3 TCMID_I_4570 itcm_i_32078 32079 β-sitosteryl-3-o-scleropyrate 11621652 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C 0 TCMID_I_19983 itcm_i_32079 32080 tecissosides M 11622059 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)OC(=O)C)O)O)C)O)O)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)OC(=O)C)O)O)C)O)O)C)C)C)O)OC)O 0 TCMID_I_39062 itcm_i_32080 32081 solasodoside a 11622188 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)O[C@H]1OC C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)O[C@H]1OC 0 TCMID_I_20052 itcm_i_32081 32082 theasaponin e3 11622260 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O 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TCMID_I_14277 itcm_i_32086 32087 agathodienediol 11623697 C/C(=C/CO)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)CO)C C/C(=C/CO)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)CO)C 0 TCMID_I_711 itcm_i_32087 32088 toddaliopsin d 11624058 COCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)OC COCN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)OC 3 TCMID_I_21406 itcm_i_32088 32089 2alpha-acetoxysugiol 11624647 CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@H](CC3(C)C)OC(=O)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@H](CC3(C)C)OC(=O)C)C)O 1 TCMID_I_30121 itcm_i_32089 32090 sugikurojin e 11624685 CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O 1 TCMID_I_20445 itcm_i_32090 32091 smeathxanthone b 11625362 CC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)O)C)C 3 TCMID_I_20003 itcm_i_32091 32092 kaempferol-3-alpha-arabinopyranoside 11625890 C1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O C1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_26640 itcm_i_32092 32093 rossicaside B 11629212 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OC/C=C/C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OC/C=C/C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_32539 itcm_i_32093 32094 7-(beta-xylosyl)-10-deacetyltaxol 11629387 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O 3 TCMID_I_32247 itcm_i_32094 32095 acanjaposide e 11629412 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O 0 TCMID_I_68 itcm_i_32095 32096 3-methyl-6-methoxy-8-hydroxy-3,4-dihydro-isocoumarin 11629832 C[C@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 C[C@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 1 TCMID_I_14578 itcm_i_32096 32097 valeria-sesquiterpene cpb2006542 11630488 C/C/1=C/CCC(=O)/C=C\[C@H]2[C@H](C2(C)C)[C@@H](C1)OC(=O)C C/C/1=C/CCC(=O)/C=C\[C@H]2[C@H](C2(C)C)[C@@H](C1)OC(=O)C 0 TCMID_I_22302 itcm_i_32097 32098 methyl-4-O-coumaroylquite 11631689 COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O 1 TCMID_I_34912 itcm_i_32098 32099 14-deoxy-17beta-hydroxyandrographolide 11631693 C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@H]([C@H]2CCC3=CCOC3=O)CO)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@H]([C@H]2CCC3=CCOC3=O)CO)(C)CO)O 0 TCMID_I_28063 itcm_i_32099 32100 gardaloside 11631807 C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_40192 itcm_i_32100 32101 burselign 548-29-8 11631864 COC1=C(C=C2[C@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=C2[C@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O 2 SMIT01021 TCMID_I_2765 itcm_i_32101 32102 (?)-altissinone 11632717 COC1=C(C=CC2=C1OCO2)C(=O)[C@@H]3CO[C@@H]([C@H]3CO)C4=CC5=C(C=C4)OCO5 COC1=C(C=CC2=C1OCO2)C(=O)[C@@H]3CO[C@@H]([C@H]3CO)C4=CC5=C(C=C4)OCO5 2 TCMID_I_1009 itcm_i_32102 32103 dulcisisoflavone 11632843 CC1(CCC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C5=C(CCC(O5)(C)C)C(=C4)O)C CC1(CCC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C5=C(CCC(O5)(C)C)C(=C4)O)C 3 TCMID_I_6624 itcm_i_32103 32104 2α,3α,19α-trihydroxy-28-norurs-12-ene 11633672 C[C@@H]1CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C C[C@@H]1CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C 0 TCMID_I_21802 itcm_i_32104 32105 cochinchinone a 11633740 CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C 3 TCMID_I_3870 itcm_i_32105 32106 methyl,5-o-caffeoyl-4-o-sipoyl-quite 11635556 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O 2 TCMID_I_30296 itcm_i_32106 32107 epicalyxin f 11635614 COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O 4 TCMID_I_6843 itcm_i_32107 32108 periplocoside e 11636727 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5[C@@H](O[C@@]6(C[C@@H]5OC)CO[C@@H]7C[C@@H](O[C@@H]([C@H]7OO6)C)O[C@@H](C)[C@]8(CCC9[C@@]8(CCC1C9CC=C2[C@@]1(CC[C@@H](C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5[C@@H](O[C@@]6(C[C@@H]5OC)CO[C@@H]7C[C@@H](O[C@@H]([C@H]7OO6)C)O[C@@H](C)[C@]8(CCC9[C@@]8(CCC1C9CC=C2[C@@]1(CC[C@@H](C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O 0 TCMID_I_16935 itcm_i_32108 32109 1-hydroxy-2,3-dimethoxy-7-methyl-9,10-anthraquinone 11637974 CC1=CC2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)OC CC1=CC2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)OC 2 TCMID_I_10031 itcm_i_32109 32110 sarmentamide b 11638279 CC(=O)O[C@H]1CN(C[C@@H]1OC(=O)C)C(=O)/C=C/C2=CC=CC=C2 CC(=O)O[C@H]1CN(C[C@@H]1OC(=O)C)C(=O)/C=C/C2=CC=CC=C2 1 TCMID_I_19354 itcm_i_32110 32111 daphniyunnine B 11638745 C[C@@H]1CN2C[C@H]3CCC(=O)C4=C(CC[C@]45[C@]3([C@H]2C[C@H]1C5=O)C)CCO C[C@@H]1CN2C[C@H]3CCC(=O)C4=C(CC[C@]45[C@]3([C@H]2C[C@H]1C5=O)C)CCO 0 TCMID_I_36790 itcm_i_32111 32112 3β-(2'-methylbutanoyloxy)-8βh-eremophil-7(11)-ene-12,8α-(14,6α)-diolide 11639133 CCC(C)C(=O)O[C@H]1CC[C@@H]2C[C@H]3C(=C(C(=O)O3)C)[C@H]4[C@@]2([C@H]1C(=O)O4)C CCC(C)C(=O)O[C@H]1CC[C@@H]2C[C@H]3C(=C(C(=O)O3)C)[C@H]4[C@@]2([C@H]1C(=O)O4)C 0 TCMID_I_14162 itcm_i_32112 32113 caesalpinin i 11639977 CC(=O)O[C@H]1[C@H]2[C@@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(CCC5=O)(C)C)O)C CC(=O)O[C@H]1[C@H]2[C@@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(CCC5=O)(C)C)O)C 1 TCMID_I_2871 itcm_i_32113 32114 plastoquinone c2 11640528 CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)C(C)(C)O)O CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)C(C)(C)O)O 1 TCMID_I_17503 itcm_i_32114 32115 (2r)-phellodensin f 11641873 CC(=CCC1=C(C=C(C2=C1O[C@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1O[C@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 TCMID_I_17060 | TCMID_I_39112 itcm_i_32115 32116 acanjaposide g 11643700 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)C(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)C(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_70 itcm_i_32116 32117 N-amidino-L-proline 11643967 C1C[C@H](N(C1)C(=N)N)C(=O)O C1C[C@H](N(C1)C(=N)N)C(=O)O 0 TCMID_I_38358 itcm_i_32117 32118 isosetoclavine 11644551 C[C@@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O C[C@@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O 2 TCMID_I_11709 itcm_i_32118 32119 3β,12-dihydroxy-13-methyl-6,8,11,13-podo-carpatetraen 11644754 CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C 1 TCMID_I_6043 itcm_i_32119 32120 1-hydroxy-4,7-dimethoxy-1-(2-oxopropyl)-1h-phenthren-2-one 11645552 CC(=O)CC1(C2=C(C3=C(C=C2)C=C(C=C3)OC)C(=CC1=O)OC)O CC(=O)CC1(C2=C(C3=C(C=C2)C=C(C=C3)OC)C(=CC1=O)OC)O 2 TCMID_I_28786 itcm_i_32120 32121 plastoquinone c1 11647582 CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)C(C)(C)O CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)C(C)(C)O 0 TCMID_I_17502 itcm_i_32121 32122 plastoquinone fromsargassum micracanthum 11647660 CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)O CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)O 1 TCMID_I_17506 itcm_i_32122 32123 tonkinochromane,b 11648289 CC(=CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C CC(=CCC1=CC(=CC2=C1OC(CC2)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C 2 TCMID_I_29381 itcm_i_32123 32124 ent-15-(e)-caffeoyloxy-8(17)-labden-18-oicacid 11648747 C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)C(=O)O)C)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)C(=O)O)C)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O 1 TCMID_I_2916 itcm_i_32124 32125 dryopteroside 11649492 CCCC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CCCC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_27968 itcm_i_32125 32126 15-o-deacetylnimbolidin b 11650425 C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_4753 itcm_i_32126 32127 pulsatilla,chinensisp4-9 11650910 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O 0 TCMID_I_29757 itcm_i_32127 32128 gymnoside ix 11651021 CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)O)O CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)O)O 3 TCMID_I_9111 itcm_i_32128 32129 bursephenylpropane 11652150 COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO 1 TCMID_I_2767 itcm_i_32129 32130 11(s),16(r)-dihydroxy-octadeca-9z,17-dien-12,14-diyn-1-yl acetate 11652871 CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O 0 TCMID_I_27376 itcm_i_32130 32131 angeliferulate 11654315 COC1=C(C=CC(=C1)/C=C/C(=O)OCC(C(C2=CC(=C(C=C2)O)OC)OC)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OCC(C(C2=CC(=C(C=C2)O)OC)OC)O)O 2 TCMID_I_27363 itcm_i_32131 32132 caesalpinin p 11654598 CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)CC4=C(C3=C)C=CO4)O)(C)C CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)CC4=C(C3=C)C=CO4)O)(C)C 1 TCMID_I_2885 itcm_i_32132 32133 dulcisxanthone e 11655638 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C(=C(C=C3C2=O)O)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C(=C(C=C3C2=O)O)O)CC=C(C)C)O)/C)C 3 TCMID_I_6629 itcm_i_32133 32134 emindole pc 11656098 C[C@@]12CC[C@@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O C[C@@]12CC[C@@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O 2 TCMID_I_6774 itcm_i_32134 32135 (e)-3,5,3',4'-tetrahydroxystilbene 3-o-β-d-(6-o-galloyl)glucopyranoside 11656956 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O 3 TCMID_I_21139 itcm_i_32135 32136 1s,6r-di(2-)methylbutanoyloxy-4s-hydroxy-8s-benzoyloxy-9r-(3-)furancarbonyloxy-13-acetyloxy-β-dihydroagarofuran 11657756 CCC(C)C(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C(C)CC)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)COC(=O)C)(C)O CCC(C)C(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C(C)CC)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)COC(=O)C)(C)O 2 TCMID_I_6327 itcm_i_32136 32137 tecissosides L 11657939 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)O)O)O)C)O)O)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)O)O)O)C)O)O)C)C)C)O)OC)O 0 TCMID_I_39061 itcm_i_32137 32138 tagalsin g 11659464 CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)C=C)C)C)O CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)C=C)C)C)O 0 TCMID_I_20590 itcm_i_32138 32139 tagalsin b 11659687 C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@]34CO4)O)C)C)C=C C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@]34CO4)O)C)C)C=C 0 TCMID_I_20585 itcm_i_32139 32140 (2r,3r)-(+)-4',5,7-trimethoxydihydroflavonol 11659941 COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O 2 TCMID_I_32138 itcm_i_32140 32141 5-o-methylhirsutanonol 11660490 CO[C@@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O CO[C@@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_14481 itcm_i_32141 32142 excoecarioside a 11661058 CC1=CC(=O)C[C@@]([C@H]1CC[C@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=CC(=O)C[C@@]([C@H]1CC[C@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_7692 itcm_i_32142 32143 sugikurojin d 11661100 CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O)OC CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O)OC 1 TCMID_I_20444 itcm_i_32143 32144 (?)-(10s)-ligulacephalin c 11662017 C[C@]1(CCC(=C)C2=C1C3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC C[C@]1(CCC(=C)C2=C1C3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC 4 TCMID_I_12804 itcm_i_32144 32145 stilbostemin i 2'-beta-d-glucopyranoside 11662058 COC1=CC(=CC(=C1)C(C(C2=CC=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC 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11665205 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)(C)CO)O)O)O)CO)O)O)O 0 TCMID_I_69 itcm_i_32149 32150 (5-butyl-3-oxo-2,3-dihydrofuran-2-yl)-aceticacid 11665591 CCCCC1=CC(=O)[C@H](O1)CC(=O)O CCCCC1=CC(=O)[C@H](O1)CC(=O)O 0 TCMID_I_2802 itcm_i_32150 32151 oriciacridone d 11666718 CC(=C)[C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(N3)C(=CC=C4)O CC(=C)[C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(N3)C(=CC=C4)O 3 TCMID_I_16170 itcm_i_32151 32152 n1,n10-ditigloylspermidine 11666725 C/C=C(\C)/C(=O)NCCCCNCCCNC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)NCCCCNCCCNC(=O)/C(=C/C)/C 0 TCMID_I_28367 itcm_i_32152 32153 4-o-β-d-glucopyranosyl-1-deoxynojirimycin 11666988 C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 TCMID_I_8613 itcm_i_32153 32154 muricarpone a 11667643 CO[C@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O CO[C@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_15072 itcm_i_32154 32155 brasillixanthone a 11668301 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=C(C(=C4)O)OC(C=C5)(C)C)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=C(C(=C4)O)OC(C=C5)(C)C)O)C 3 TCMID_I_2595 itcm_i_32155 32156 vittariflavone 11670649 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_26224 itcm_i_32156 32157 alpinnin b 11671202 COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 4 TCMID_I_987 itcm_i_32157 32158 methyl,,5-o-caffeoyl-3-o-sipoylquite 11671431 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O 2 TCMID_I_28913 itcm_i_32158 32159 acanjaposide h 11672459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)(C)CO)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)(C)CO)O)O)O)CO)O)O)O 0 TCMID_I_71 itcm_i_32159 32160 lippidulcine a 11673265 CC1=CC(=O)[C@@H](CC1)[C@](C)(C/C=C/C(C)(C)O)O CC1=CC(=O)[C@@H](CC1)[C@](C)(C/C=C/C(C)(C)O)O 0 TCMID_I_12896 itcm_i_32160 32161 lushanrubescensin a 11678199 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3O)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C 0 TCMID_I_13109 itcm_i_32161 32162 alpinnin c 11678391 COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=CC=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=CC=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 4 TCMID_I_988 itcm_i_32162 32163 kaempferol,7-o-(2-e-p-coumaroyl-r-l-rhamnoside) 11678667 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O 4 TCMID_I_28387 itcm_i_32163 32164 quercetagetin-7-o-(6-o-p-coumaroyl-β-d-gluco-pyranoside) 11678953 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 4 TCMID_I_18292 itcm_i_32164 32165 bis-5,5'-nortrachelogenin 11679340 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C[C@]3([C@@H](COC3=O)CC4=CC(=C(C=C4)O)OC)O)OC)O)C[C@@H]5COC(=O)[C@]5(CC6=CC(=C(C=C6)O)OC)O COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C[C@]3([C@@H](COC3=O)CC4=CC(=C(C=C4)O)OC)O)OC)O)C[C@@H]5COC(=O)[C@]5(CC6=CC(=C(C=C6)O)OC)O 4 TCMID_I_2491 itcm_i_32165 32166 julibroside j18 11679801 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O 0 TCMID_I_11930 itcm_i_32166 32167 longissiminone a 11680082 CC(=O)C1=CC(=C(C(=C1OC)O)C=O)O CC(=O)C1=CC(=C(C(=C1OC)O)C=O)O 1 TCMID_I_12976 itcm_i_32167 32168 (?)-(10s,10's)-ligulacephalin b 11683856 C[C@]1(CC[C@@](O1)(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC C[C@]1(CC[C@@](O1)(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC 4 TCMID_I_12803 itcm_i_32168 32169 alnuside b 11684063 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O 2 TCMID_I_960 | TCMID_I_959 itcm_i_32169 32170 gb-1 11685475 C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O 4 TCMID_I_31008 itcm_i_32170 32171 penisimplicin a 11685497 CC(=O)O[C@@H]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC(=C)[C@]4([C@H]([C@@]3([C@H]1OC(=O)C)C)C(=O)O[C@@](C4=O)(C)C(=O)OC)C)C CC(=O)O[C@@H]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC(=C)[C@]4([C@H]([C@@]3([C@H]1OC(=O)C)C)C(=O)O[C@@](C4=O)(C)C(=O)OC)C)C 0 TCMID_I_16793 itcm_i_32171 32172 (i-2s)-i-5,ii-5,i-7,ii-7,i-2',i i-2',i-5',ii-5'-octahy-droxy-[i-6,ii-6']-flavanonylflavone 11685603 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C=CC(=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=C(C=CC(=C6)O)O C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C=CC(=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=C(C=CC(=C6)O)O 5 TCMID_I_15960 itcm_i_32172 32173 oriciacridone f 11685925 CC1(CCC2=C3C(=C(C(=C2O1)C4CC(OC5=C4C6=C(C(=C5)O)C(=O)C7=C(N6)C(=CC=C7)O)(C)C)O)C(=O)C8=C(N3)C(=CC=C8)O)C CC1(CCC2=C3C(=C(C(=C2O1)C4CC(OC5=C4C6=C(C(=C5)O)C(=O)C7=C(N6)C(=CC=C7)O)(C)C)O)C(=O)C8=C(N3)C(=CC=C8)O)C 6 TCMID_I_16172 itcm_i_32173 32174 formosadimer c 11686328 CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C 2 TCMID_I_7887 itcm_i_32174 32175 methyl-5,7-dihydroxy-2(z)-octenoate 11687023 C[C@H](C[C@H](C/C=C/C(=O)OC)O)O C[C@H](C[C@H](C/C=C/C(=O)OC)O)O 0 TCMID_I_14307 itcm_i_32175 32176 salviamone 11687935 CC1COC(=O)C2=C1C(=O)C3=C(O2)C4=CC=CC(=C4C=C3)C CC1COC(=O)C2=C1C(=O)C3=C(O2)C4=CC=CC(=C4C=C3)C 3 TCMID_I_26427 itcm_i_32176 32177 taiwaniaquinol b 11688549 CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@H]3C2=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@H]3C2=O)(C)C)C)O 1 TCMID_I_20614 itcm_i_32177 32178 (e)-4-(3,4-dimethoxyphenyl)but-3-en-1-o-β-d-glucopyranoside 11689229 COC1=C(C=C(C=C1)/C=C/CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC COC1=C(C=C(C=C1)/C=C/CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 TCMID_I_6277 itcm_i_32178 32179 pallasone b 11689358 CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC 0 TCMID_I_16532 itcm_i_32179 32180 dulcisxanthone a 11690875 CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)C(=O)C4=C(O2)C=C(C(=C4O)CC=C(C)C)O)C CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)C(=O)C4=C(O2)C=C(C(=C4O)CC=C(C)C)O)C 3 TCMID_I_6625 itcm_i_32180 32181 (2s)-7,2'-dihydroxy-5-methoxyflavanone7-o-β-d-glucuronopyranoside 11691184 COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 2 TCMID_I_5979 itcm_i_32181 32182 gemeside c 11692460 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 0 TCMID_I_8267 itcm_i_32182 32183 psoracorylifol E 11694710 C[C@]1(CC[C@H]2C([C@@H]1[C@@H](O2)C3=CC=C(C=C3)O)(C)C)C=C C[C@]1(CC[C@H]2C([C@@H]1[C@@H](O2)C3=CC=C(C=C3)O)(C)C)C=C 1 TCMID_I_37925 itcm_i_32183 32184 [6]-isoshogaol 11694761 CCCCCC(=O)/C=C/CCC1=CC(=C(C=C1)O)OC CCCCCC(=O)/C=C/CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_29441 itcm_i_32184 32185 3β,12-dihydroxy-13-methyl-5,8,11,13-podocar-patetraen-7-one 11694896 CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C 1 TCMID_I_6044 itcm_i_32185 32186 (4s,4ar,9ar)-4a-carbomethoxy-1,4,4a,9a-tetra-hydro-4,8-dihydroxy-6-methylxanthone 11695180 CC1=CC(=C2C(=C1)O[C@@]3([C@H](C2=O)CC=C[C@@H]3O)C(=O)OC)O CC1=CC(=C2C(=C1)O[C@@]3([C@H](C2=O)CC=C[C@@H]3O)C(=O)OC)O 1 TCMID_I_3164 | TCMID_I_6157 itcm_i_32186 32187 t-butyl 3-[(1-methylpropyl)dithio]-2-propenyl malote 11695449 CCC(C)SS/C=C/COC(=O)CC(=O)OC(C)(C)C CCC(C)SS/C=C/COC(=O)CC(=O)OC(C)(C)C 0 TCMID_I_2800 itcm_i_32187 32188 mangostenone d 11696901 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(CC4)(C)C)O)C 3 TCMID_I_13483 itcm_i_32188 32189 5,4'-dihydroxy-8-(3,3-dimethylallyl)-2''-me-thoxyisopropylfurano[4,5:6,7]isoflavone 11697775 CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=C(O2)C(C)(C)OC)C CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=C(O2)C(C)(C)OC)C 4 TCMID_I_5849 itcm_i_32189 32190 (?)-(10s,10's)-ligulacephalin a 11697820 C[C@@]1(CC[C@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC C[C@@]1(CC[C@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC 4 TCMID_I_12800 itcm_i_32190 32191 rossicasin b 11697972 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=C(C=C3)O)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=C(C=C3)O)O)O)O)O)O)O 1 TCMID_I_18914 itcm_i_32191 32192 longipedunin b 11698256 CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C 2 TCMID_I_12961 itcm_i_32192 32193 ethyl,,5-o-caffeoyl-3-o-sipoylquite 11699888 CCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O CCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 2 TCMID_I_29606 itcm_i_32193 32194 (+)-catechin-(4→8)(-)-epicatechin 11699925 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O 4 TCMID_I_36658 itcm_i_32194 32195 jacoumaric acid 11700083 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 1 TCMID_I_30106 itcm_i_32195 32196 12- methyl-1-tetradecanoyl- pyrrolidine 11700997 CCCCCCCCCCCCCC(=O)N(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N5CCC[C@H]5C(=O)O CCCCCCCCCCCCCC(=O)N(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N5CCC[C@H]5C(=O)O 0 TCMID_I_37326 itcm_i_32196 32197 inoxanthone 11703574 CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C 3 TCMID_I_11083 | TCMID_I_12880 itcm_i_32197 32198 dulcisxanthone f 11704200 CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C4=C3C=CC(O4)(C)C)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C4=C3C=CC(O4)(C)C)O)OC)C 3 TCMID_I_6630 itcm_i_32198 32199 phoyunnin a 11705759 COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O 4 TCMID_I_17186 itcm_i_32199 32200 6'''-o-acetylamurensin 11706718 CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C 3 TCMID_I_315 itcm_i_32200 32201 defusine 11708150 C1C2CN3C(=O)C=CC=C3C2CN1 C1C2CN3C(=O)C=CC=C3C2CN1 1 TCMID_I_38744 itcm_i_32201 32202 7-hydroxy-3-(4-hydroxybenzyl)chromane 11708657 C1C(COC2=C1C=CC(=C2)O)CC3=CC=C(C=C3)O C1C(COC2=C1C=CC(=C2)O)CC3=CC=C(C=C3)O 2 TCMID_I_10174 | TCMID_I_40162 itcm_i_32202 32203 nigrolineaxanthone f 11709351 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=C(C=C4)O)O)C 3 TCMID_I_15570 itcm_i_32203 32204 4',7-dihydroxy-2',5-dimethoxyflavonol 11709692 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)OC)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)OC)O)O 3 TCMID_I_5831 itcm_i_32204 32205 5-o-ethyl-hirsutanonol 11710535 CCO[C@@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O CCO[C@@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_7444 itcm_i_32205 32206 2-deoxo-5-deoxy-8-o-acetyl-17,18-epoxypumilin 11711101 CC1C(O1)(C)C(=O)O[C@H]2[C@@H]([C@@H]3[C@@H]([C@H]4C(=CCC4=C2C)C)OC(=O)C3=C)OC(=O)C CC1C(O1)(C)C(=O)O[C@H]2[C@@H]([C@@H]3[C@@H]([C@H]4C(=CCC4=C2C)C)OC(=O)C3=C)OC(=O)C 0 TCMID_I_5142 itcm_i_32206 32207 scrophuloside b 11712581 CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)O CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O)O 2 TCMID_I_19555 itcm_i_32207 32208 cypellogin c 11714321 CC(C)(C1CCC(CC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O CC(C)(C1CCC(CC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O 3 TCMID_I_4571 itcm_i_32208 32209 toddaliopsin a 11716159 COC1=C(C(=C2C(=C1)NC3=CC=CC=C3C2=O)OC)OC COC1=C(C(=C2C(=C1)NC3=CC=CC=C3C2=O)OC)OC 3 TCMID_I_21403 itcm_i_32209 32210 tagalsin h 11716476 CC(=O)[C@]1(CC[C@H]2C[C@@](CC[C@@]2([C@H]1CC(=O)O)C)(C)C=C)C CC(=O)[C@]1(CC[C@H]2C[C@@](CC[C@@]2([C@H]1CC(=O)O)C)(C)C=C)C 0 TCMID_I_20591 itcm_i_32210 32211 1,7-dihydroxy-4-methoxy-1-(2-oxopropyl)-1h-phenthren-2-one 11716581 CC(=O)CC1(C2=C(C3=C(C=C2)C=C(C=C3)O)C(=CC1=O)OC)O CC(=O)CC1(C2=C(C3=C(C=C2)C=C(C=C3)O)C(=CC1=O)OC)O 2 TCMID_I_29107 itcm_i_32211 32212 palmitoyl arucadiol 11720792 CCCCCCCCCCCCCCCC(=O)OC1=C(C=C2C=CC3=C(C2=C1O)C(=O)CCC3(C)C)C(C)C CCCCCCCCCCCCCCCC(=O)OC1=C(C=C2C=CC3=C(C2=C1O)C(=O)CCC3(C)C)C(C)C 2 TCMID_I_26432 itcm_i_32212 32213 grandiamide b 11722349 C/C=C(\C)/C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1 C/C=C(\C)/C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1 1 TCMID_I_8974 itcm_i_32213 32214 aritasone 11722355 CC1([C@H]2C[C@@H]1C3=C(C2)O[C@@]4(CC3)[C@H]5C[C@H](C5(C)C)CC4=O)C CC1([C@H]2C[C@@H]1C3=C(C2)O[C@@]4(CC3)[C@H]5C[C@H](C5(C)C)CC4=O)C 0 TCMID_I_1731 itcm_i_32214 32215 (- )-kaur-16-en-19-oic acid 11722476 C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O 0 TCMID_I_39200 itcm_i_32215 32216 justiciamide 11723138 COC1=C(C=C(C(=C1)NC(=O)[C@H](C[C@@H](C(=O)O)N)O)O)OC COC1=C(C=C(C(=C1)NC(=O)[C@H](C[C@@H](C(=O)O)N)O)O)OC 1 TCMID_I_11973 itcm_i_32216 32217 buxifoliadine h 11723339 CN1C2=C(C=CC(=C2OC)O)C(=O)C3=C1C(=C(C=C3O)O)OC CN1C2=C(C=CC(=C2OC)O)C(=O)C3=C1C(=C(C=C3O)O)OC 3 TCMID_I_2830 itcm_i_32217 32218 (3s)-methoxy-1,7-bis(4-hydroxyphenyl)-6 e-hepten-5-one 11723901 CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)/C=C/C2=CC=C(C=C2)O CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)/C=C/C2=CC=C(C=C2)O 2 TCMID_I_13852 itcm_i_32218 32219 iriflogenin 11723995 COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)O COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)O 3 TCMID_I_11149 itcm_i_32219 32220 (+)-guaiacin 11724027 C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)OC)O)OC C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)OC)O)OC 2 TCMID_I_9019 itcm_i_32220 32221 3-hydroxy-4-(3,7-dimethyl-5-oxo-2,6-octa-dienyl)-5-methoxy-benzo[1,2-c]furan-2-one 11724174 CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C 1 TCMID_I_10054 itcm_i_32221 32222 (-)-bonyl ferulate 11724190 C[C@@]12CCC(C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC C[C@@]12CCC(C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC 1 SMIT14493 TCMID_I_2545 itcm_i_32222 32223 triptoquinone B 11724191 CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C 0 TCMID_I_35349 itcm_i_32223 32224 cryptojaponol 11724205 CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC 1 TCMID_I_4280 itcm_i_32224 32225 glycocitrine i 11724762 CC(=CCC1=C(C=C(C2=C1N(C3=C(C2=O)C=CC=C3O)C)O)OC)C CC(=CCC1=C(C=C(C2=C1N(C3=C(C2=O)C=CC=C3O)C)O)OC)C 3 TCMID_I_8824 itcm_i_32225 32226 (?)-sebiferine 11724883 CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)OC)OC)OC CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)OC)OC)OC 1 TCMID_I_19583 | TCMID_I_32541 itcm_i_32226 32227 iriskashmirianin 11724915 COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O 3 TCMID_I_11162 itcm_i_32227 32228 10'(z),13'(e),15'(e)-heptadecatrienylhydro-173quinone 11724959 C/C=C/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O C/C=C/C=C/C/C=C\CCCCCCCCCC1=C(C=CC(=C1)O)O 1 TCMID_I_9382 itcm_i_32228 32229 maoyecrystal i 11725174 CC1(CC[C@H]2[C@]34[C@@H]1[C@@H](C(=O)[C@]56C3[C@@H](CC(C5)C(=C)[C@H]6O)O[C@@H]4O2)O)C CC1(CC[C@H]2[C@]34[C@@H]1[C@@H](C(=O)[C@]56C3[C@@H](CC(C5)C(=C)[C@H]6O)O[C@@H]4O2)O)C 0 TCMID_I_13537 itcm_i_32229 32230 candelabrone 11725176 CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C)O 1 TCMID_I_3064 itcm_i_32230 32231 macrocalyxoformin d 11725321 C[C@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO C[C@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO 0 TCMID_I_13306 itcm_i_32231 32232 chaetoquadrin d 11726571 CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CS(=O)(=O)CCNC(=O)C)O CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CS(=O)(=O)CCNC(=O)C)O 2 TCMID_I_3443 itcm_i_32232 32233 12,15-epoxy-8(17),13-labdadien-18-oicacid 11726905 CC1=CCOC1C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C CC1=CCOC1C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C 0 TCMID_I_7158 itcm_i_32233 32234 (4r,6s)-p-menth-1-ene-4,6-diol 4-o-β-d-gluco-pyranoside 11727302 CC1=CC[C@@](C[C@@H]1O)(C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=CC[C@@](C[C@@H]1O)(C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_13754 itcm_i_32234 32235 6β-angeloyloxy-8α-hydroxyeremophil-1(10),7(11)-dien-8β(12)-olide 11727702 C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@]2(CC3=CCC[C@@H]([C@@]13C)C)O)C C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@]2(CC3=CCC[C@@H]([C@@]13C)C)O)C 0 TCMID_I_1225 itcm_i_32235 32236 polanrazine d 11727739 CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)O 2 TCMID_I_17592 itcm_i_32236 32237 (1s,2r,4r,8s)-p-menthane-2,8,9-triol 2-o-β-d-glucopyranoside 11727818 C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@](C)(CO)O C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@](C)(CO)O 0 TCMID_I_13734 itcm_i_32237 32238 (2s)-5,7-dimethoxy-8-(2r-hydroxy-3-methyl-3-butenyl)-flavanone 11728321 CC(=C)[C@@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O CC(=C)[C@@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O 2 TCMID_I_6244 itcm_i_32238 32239 officinoside a 11728813 C[C@H]([C@@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C[C@H]([C@@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 0 TCMID_I_16005 itcm_i_32239 32240 broussonetine j1 11729113 CC(=O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CCCCCC[C@@H]([C@H]([C@H]2CCCCN2)O)O CC(=O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CCCCCC[C@@H]([C@H]([C@H]2CCCCN2)O)O 0 TCMID_I_2636 itcm_i_32240 32241 1-o-(e)-caffeoyl-3-o-galloyl-β-d-glucopyra-nose 11730725 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 TCMID_I_2902 itcm_i_32241 32242 2α,19α-dihydroxy-3-oxo-12-ursen-28-oicacid 11730824 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H](C(=O)C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H](C(=O)C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_6069 | TCMID_I_21815 itcm_i_32242 32243 2',3'-dihydroxy-1'-propoxypseudolarate b 11730870 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OCC(CO)O C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OCC(CO)O 0 TCMID_I_6103 itcm_i_32243 32244 tariflavanone a 11730903 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CC(C(O4)(C)C)O)/C)C 2 TCMID_I_20651 itcm_i_32244 32245 frangufoline 11731186 CC(C)C[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3C2)(C)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3C2)(C)O)C)O)O)O 0 TCMID_I_4283 itcm_i_32249 32250 piperitylmagnolol 11732171 CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C 2 TCMID_I_17444 | TCMID_I_26962 itcm_i_32250 32251 salaquinone b 11733114 C[C@@H]1C[C@H]2[C@@]3(CC[C@@]4(C(=CCC5=C(C(=C(C=C54)O)O)C)[C@]3(C(=O)C[C@]2([C@@H](C1=O)O)C)C)C)C C[C@@H]1C[C@H]2[C@@]3(CC[C@@]4(C(=CCC5=C(C(=C(C=C54)O)O)C)[C@]3(C(=O)C[C@]2([C@@H](C1=O)O)C)C)C)C 1 TCMID_I_19163 itcm_i_32251 32252 taxumairol x 11733602 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC4)O)O)OC(=O)C)C)OC(=O)C)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC4)O)O)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_20821 itcm_i_32252 32253 morusimicacid a 11733698 C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_14981 | TCMID_I_27281 itcm_i_32253 32254 1,3,6-trihydroxy-2-hydr oxymethyl-9,10-anthra-quinone 3-o-β-primeveroside 11734567 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)CO)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)CO)O)O)O)O)O)O 2 TCMID_I_21730 itcm_i_32254 32255 rubusside a 11735224 CCCC1OC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@]3(C[C@H]([C@@H]2O1)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5[C@]([C@@H](CC6)C)(C)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C CCCC1OC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@]3(C[C@H]([C@@H]2O1)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5[C@]([C@@H](CC6)C)(C)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C 0 TCMID_I_19030 itcm_i_32255 32256 3-cyclohexene-1-methanol-α,α,4-trimethyl,acetate 11736872 CC1=C(C([C@@H](CC1)[C@H](C=C)O)(C)C)COC(=O)C CC1=C(C([C@@H](CC1)[C@H](C=C)O)(C)C)COC(=O)C 0 TCMID_I_42549 itcm_i_32256 32257 hygrophorone f12 11737967 CCCCCCCCCCCCC(/C=C/1\C=CC(=O)O1)O CCCCCCCCCCCCC(/C=C/1\C=CC(=O)O1)O 0 TCMID_I_10840 itcm_i_32257 32258 3''-methoxyasparenydiol 11738011 COC1=C(C=CC(=C1)C#C/C=C/COC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C#C/C=C/COC2=CC=C(C=C2)O)O 2 TCMID_I_13838 | TCMID_I_27302 itcm_i_32258 32259 1,6-dihydroxy-3-deoxyminwanensin 11738125 C[C@@]1(CC[C@]2([C@@]13C[C@H]([C@]([C@@]2(C)CO)(C)O)OC(=O)C3)O)O C[C@@]1(CC[C@]2([C@@]13C[C@H]([C@]([C@@]2(C)CO)(C)O)OC(=O)C3)O)O 0 TCMID_I_5804 itcm_i_32259 32260 20-hydroxymulin-11,13-dienyl acetate 11739020 CC1=CC[C@@]2(CC[C@]3([C@H]([C@@H]2C=C1)CC[C@@H]3C(C)C)COC(=O)C)C CC1=CC[C@@]2(CC[C@]3([C@H]([C@@H]2C=C1)CC[C@@H]3C(C)C)COC(=O)C)C 0 TCMID_I_10530 itcm_i_32260 32261 pc-66-633-5 11739487 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)OC)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)OC)C)O 1 TCMID_I_16729 itcm_i_32261 32262 erylatissin a 11739635 CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C 3 TCMID_I_7304 itcm_i_32262 32263 chelerythrine methanolate 11740441 CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5 CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5 3 TCMID_I_3499 itcm_i_32263 32264 ohioensin c 11740841 COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=CC=C5)O)OC6=CC=CC=C46)C(=C1)O COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=CC=C5)O)OC6=CC=CC=C46)C(=C1)O 3 TCMID_I_16011 itcm_i_32264 32265 ls-2(furanoditerpenelactone) 11740991 CC(=O)O[C@@H]1CC(=C)[C@@]([C@]23[C@@H]1[C@](CCC2)(C(=O)OC3)C)(CCC4=COC=C4)O CC(=O)O[C@@H]1CC(=C)[C@@]([C@]23[C@@H]1[C@](CCC2)(C(=O)OC3)C)(CCC4=COC=C4)O 1 TCMID_I_13009 itcm_i_32265 32266 proctorione c 11741260 CCCCCC/C=C\CCCCCCCCCC(=O)C1=C([C@H](CCC1=O)O)O CCCCCC/C=C\CCCCCCCCCC(=O)C1=C([C@H](CCC1=O)O)O 0 TCMID_I_17857 itcm_i_32266 32267 ardisiphenol c 11741856 CCCCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C CCCCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C 1 TCMID_I_1652 itcm_i_32267 32268 lespedezol a2 11742062 CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)C4=C(C=C(C=C4)O)OC3)/C)C CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)C4=C(C=C(C=C4)O)OC3)/C)C 3 TCMID_I_12677 itcm_i_32268 32269 3'-geranyl-2',3,4,4'-tetrahydroxychalcone 11742190 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)C 2 TCMID_I_8329 itcm_i_32269 32270 uncinoside b 11743072 CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC(=O)C CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC(=O)C 2 TCMID_I_22200 itcm_i_32270 32271 5,7-dihydroxy-3'-(2-hydroxy-3-methyl-3-butenyl)-3,6,4'-trimethoxyflavone 11743305 CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O CC(=C)C(CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O 3 TCMID_I_5916 itcm_i_32271 32272 ericine e 11743545 CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]6[C@@]5([C@H]([C@@]([C@@H]4O)(CO6)O)O)O CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]6[C@@]5([C@H]([C@@]([C@@H]4O)(CO6)O)O)O 0 TCMID_I_7263 itcm_i_32272 32273 broussonol c 11743840 CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O)O)CC=C(C)C)O)(C)C CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O)O)CC=C(C)C)O)(C)C 3 TCMID_I_2654 itcm_i_32273 32274 phellodenol b 11745794 C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O 2 TCMID_I_17054 | TCMID_I_29640 MOL006415 itcm_i_32274 32275 (+)-guaia-10(15),11-dien-1α-ol 11746162 C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)O C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)O 0 TCMID_I_9032 itcm_i_32275 32276 5-epi-eudesm-4(15)-ene-1β,6β-diol 11746695 CC(C)[C@H]1CC[C@]2([C@@H](CCC(=C)[C@H]2[C@@H]1O)O)C CC(C)[C@H]1CC[C@]2([C@@H](CCC(=C)[C@H]2[C@@H]1O)O)C 0 TCMID_I_6908 itcm_i_32276 32277 damsinic acid 11747064 C[C@H]1CC[C@H](C[C@]2([C@H]1CCC2=O)C)C(=C)C(=O)O C[C@H]1CC[C@H](C[C@]2([C@H]1CCC2=O)C)C(=C)C(=O)O 0 TCMID_I_26048 itcm_i_32277 32278 curculigoside g 11747337 CCOC(C)C1=C(C2=C(C=C1)C(=O)C(=CC2=O)C)O CCOC(C)C1=C(C2=C(C=C1)C(=O)C(=CC2=O)C)O 1 TCMID_I_27530 itcm_i_32278 32279 1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-z,6'-octadienyl)benzene 11747344 CC(=CCC/C(=C\C(=O)C1=C(C=CC(=C1)O)O)/C)C CC(=CCC/C(=C\C(=O)C1=C(C=CC(=C1)O)O)/C)C 1 TCMID_I_5859 itcm_i_32279 32280 dendrobiumane b 11747593 CC(C)[C@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3([C@H]([C@@H]1OC2=O)O)C)CO CC(C)[C@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3([C@H]([C@@H]1OC2=O)O)C)CO 0 TCMID_I_5109 itcm_i_32280 32281 6,7-dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetra-hydrochromone 11748143 C1[C@@H]([C@@H](CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O C1[C@@H]([C@@H](CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O 2 TCMID_I_6083 itcm_i_32281 32282 (3r,5r)-3-(β-d-glucopyranosyloxy)-5-hexanolide 11748342 C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_8688 itcm_i_32282 32283 stemofuran g 11748527 CC1=C(C2=C(C=C1)OC(=C2)C3=CC(=C(C(=C3C)O)C)OC)O CC1=C(C2=C(C=C1)OC(=C2)C3=CC(=C(C(=C3C)O)C)OC)O 3 TCMID_I_26170 itcm_i_32283 32284 nigrolineaxanthone l 11749894 CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)CCC(C)(C)O)C CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4O3)O)CCC(C)(C)O)C 3 TCMID_I_15576 itcm_i_32284 32285 mammea a/bb 11750116 CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O 3 TCMID_I_13462 itcm_i_32285 32286 2-o-methylneovibsanin h 11750791 CC(=CCC[C@]1(C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C CC(=CCC[C@]1(C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C 0 TCMID_I_14608 itcm_i_32286 32287 calealactone a 11750881 C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)/C=C1)(C)O)OC(=O)C(C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@@](C(=O)/C=C1)(C)O)OC(=O)C(C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_2956 itcm_i_32287 32288 trichurusin c 11751306 C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)CC(C)(C=C)O C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)CC(C)(C=C)O 0 TCMID_I_21564 itcm_i_32288 32289 trichurusin d 11751307 C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)CC(=C)C(C)O C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)CC(=C)C(C)O 0 TCMID_I_21565 | TCMID_I_21570 itcm_i_32289 32290 (2s,3s)-2,3-bis(5-methoxy-3,4-methylenedioxy-benzyl)-butane-1,4-diol monoacetate 11751531 CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC4=C(C(=C3)OC)OCO4)CO CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC4=C(C(=C3)OC)OCO4)CO 2 TCMID_I_2482 itcm_i_32290 32291 16-oxo-3α,21β-dihydroxyserrat-14-en-24-al 11751768 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)C=O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)C=O)O)C 0 TCMID_I_16310 itcm_i_32291 32292 garcinielliptone l 11752069 CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C 0 TCMID_I_8213 itcm_i_32292 32293 styraxlignolide b 11752938 COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_20407 itcm_i_32293 32294 fomitoside b 11753718 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O 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CC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)N[C@@H](CC)C(=O)O)C1=CC=CC=C1)NC(=O)C2=CC=CN2 2 TCMID_I_1932 itcm_i_32298 32299 pubescene b 11757238 CCCC(=O)O[C@@H]\1C[C@H](C(C/C=C(/C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2/C=C1\C)OC(=O)C)C)OC(=O)C)\C)(C)C)OC(=O)C CCCC(=O)O[C@@H]\1C[C@H](C(C/C=C(/C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2/C=C1\C)OC(=O)C)C)OC(=O)C)\C)(C)C)OC(=O)C 0 TCMID_I_18157 itcm_i_32299 32300 (?)-massoniresinol 4''-o-β-d-glucopyranoside 11757377 COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_13583 itcm_i_32300 32301 4-keto-4'-hydroxy-beta-carotene 11757672 CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C 0 TCMID_I_31401 itcm_i_32301 32302 hericenone f 11757751 CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC 1 TCMID_I_9433 itcm_i_32302 32303 1β,6α-diacetoxy-8β,9β-dibenzoyloxy-β-dihydro-agarofuran 11757904 C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)OC(=O)C 2 TCMID_I_5291 itcm_i_32303 32304 pubescene a 11757989 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)OC(=O)C C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)OC(=O)C 1 TCMID_I_18156 itcm_i_32304 32305 13-o-[β-d-apiofuranosyl(1→6)-β-d-gluco-pyranosyl]-(12r)-heraclenol 11758254 CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O 3 TCMID_I_1510 itcm_i_32305 32306 5β-hydroxy-cis-dehydrocrotonin 11759299 C[C@@H]1CC[C@]2([C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C)O C[C@@H]1CC[C@]2([C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C)O 1 TCMID_I_9971 itcm_i_32306 32307 hyperguinone a 11759310 CCC(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O CCC(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O 0 TCMID_I_10883 itcm_i_32307 32308 (1s,2r,4r)-p-menth-5-ene-1,2-diol 1-o-β-d-glu-copyranoside 11759368 CC(C)[C@H]1C[C@H]([C@@](C=C1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC(C)[C@H]1C[C@H]([C@@](C=C1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_13743 itcm_i_32308 32309 sinomendine 11759516 CC1(C2=C(C=CC(=C2OC)OC)C3=C4C1=NC=CC4=CC(=C3)OC)O CC1(C2=C(C=CC(=C2OC)OC)C3=C4C1=NC=CC4=CC(=C3)OC)O 3 TCMID_I_38239 itcm_i_32309 32310 irisoid c 11759649 COC1=C(C2=C(C=C1O)OC3=C(C2=O)OCC4=C3C(=CC=C4)O)OC COC1=C(C2=C(C=C1O)OC3=C(C2=O)OCC4=C3C(=CC=C4)O)OC 3 TCMID_I_11165 itcm_i_32310 32311 micranoicacid b 11759710 CC(=C)[C@@H]1CC[C@H]2[C@@]3(CCC(=O)[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C CC(=C)[C@@H]1CC[C@H]2[C@@]3(CCC(=O)[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C 0 TCMID_I_14826 itcm_i_32311 32312 erythro-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol 11759831 CCO[C@@H](C1=CC(=C(C=C1)O)OC)[C@H](CO)C2=CC(=C(C=C2)O)OC CCO[C@@H](C1=CC(=C(C=C1)O)OC)[C@H](CO)C2=CC(=C(C=C2)O)OC 2 TCMID_I_2464 itcm_i_32312 32313 annosquamosin d 11759899 CC(=O)O[C@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)O)C)CO CC(=O)O[C@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)O)C)CO 0 TCMID_I_1328 itcm_i_32313 32314 chaetoquadrin h 11760123 C[C@H]1CC(=O)C=C(O1)[C@@H](C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC C[C@H]1CC(=O)C=C(O1)[C@@H](C)CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC 2 TCMID_I_3447 itcm_i_32314 32315 carboxyatractyligenin 11760275 C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C(=O)O)C(=O)O)O C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C(=O)O)C(=O)O)O 0 TCMID_I_34482 itcm_i_32315 32316 rubiphthin a 11760306 C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_19017 itcm_i_32316 32317 uritetralin 11760779 COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC5=C(C=C4)OCO5)OCO3 COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC5=C(C=C4)OCO5)OCO3 2 TCMID_I_22242 itcm_i_32317 32318 turpinionoside a 11760952 C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_22109 itcm_i_32318 32319 eryzerin d 11761017 CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)CC(CO2)C4=C(C=C(C=C4)O)O)C CC(=CCC1=C2C(=CC3=C1OC(C=C3)(C)C)CC(CO2)C4=C(C=C(C=C4)O)O)C 2 TCMID_I_7356 itcm_i_32319 32320 dendronobiloside b 11761556 CC(C)[C@H]1CC[C@]2([C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC[C@@]2(CO)O)C CC(C)[C@H]1CC[C@]2([C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC[C@@]2(CO)O)C 0 TCMID_I_5120 itcm_i_32320 32321 daturametelin c 11762427 CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)COC CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)COC 0 TCMID_I_4667 itcm_i_32321 32322 lycernuicacid e 11762707 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_13167 itcm_i_32322 32323 astin,g 11762842 CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC)C3=CC=CC=C3)CO CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC)C3=CC=CC=C3)CO 1 TCMID_I_29103 itcm_i_32323 32324 dracunculifoside c 11762905 C1=CC(=C(C=C1CCC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O C1=CC(=C(C=C1CCC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_6581 itcm_i_32324 32325 glochiflavanoside c 11762951 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](CC4=C(O3)C=C(C=C4OC)O)O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](CC4=C(O3)C=C(C=C4OC)O)O 2 TCMID_I_8572 itcm_i_32325 32326 platanionoside i 11763082 CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C)CC[C@@H](C)O CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)(C)C)CC[C@@H](C)O 0 TCMID_I_17512 itcm_i_32326 32327 crassirhizomoside b 11764949 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_4215 | TCMID_I_28437 | TCMID_I_29612 itcm_i_32327 32328 crassirhizomosides,c 11764950 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_29181 | TCMID_I_4216 itcm_i_32328 32329 norstaminol a 11765116 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7 2 TCMID_I_15786 itcm_i_32329 32330 anticancer ceramide pmv70p691-009 11765141 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C/CCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCC/C=C/CCCCCCCC)O)O)O 0 TCMID_I_1391 itcm_i_32330 32331 epicalyxin i 11765182 COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O 5 TCMID_I_6845 itcm_i_32331 32332 epicalyxin j 11765183 COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]([C@H]4[C@@H](OC3=C1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)CCC7=CC=C(C=C7)O)C8=CC=C(C=C8)O COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]([C@H]4[C@@H](OC3=C1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)CCC7=CC=C(C=C7)O)C8=CC=C(C=C8)O 5 TCMID_I_6846 | TCMID_I_3019 itcm_i_32332 32333 1,3-bis-[2-(3,4-dihydroxyphenyl)-1-carboxy]ethoxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-di-hydroxy-1,2-dihydrophthalene 11765414 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(=CC3=C2C(=C(C=C3)O)O)C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(=CC3=C2C(=C(C=C3)O)O)C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O 4 TCMID_I_2444 | TCMID_I_26420 itcm_i_32333 32334 reiniose a 11765531 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O 2 TCMID_I_18588 itcm_i_32334 32335 2'-acetylpoliumoside 11765904 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 TCMID_I_37042 itcm_i_32335 32336 diphylloside a 11765972 CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O 3 TCMID_I_6491 itcm_i_32336 32337 stipuleanosider1 11766338 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_20367 | TCMID_I_25247 itcm_i_32337 32338 (2s,3r,4 e,8 e,9'z,12'z)-n-9',12'-octadecadieno-yl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol 11766979 CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)/C CCCCCCCCC/C(=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)/C 0 TCMID_I_15933 itcm_i_32338 32339 skullcapflavone i 2'-o-β-d-(4''-e-cinmyl)glu-copyranoside 11767218 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=CC=C5)O)O)OC COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=CC=C5)O)O)OC 4 TCMID_I_19991 itcm_i_32339 32340 23-trans-p-coumaroyloxy-2α,3β-dihydroxy-olean-12-en-28-oicacid 11767384 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C 1 TCMID_I_4180 itcm_i_32340 32341 (?)-7-o-methyleucomol 5-o-β-rutinoside 11767404 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=C3C(=O)[C@@](CO4)(CC5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=C3C(=O)[C@@](CO4)(CC5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 2 TCMID_I_14432 itcm_i_32341 32342 1,3-di-o-(e)-caffeoyl-4-o-galloyl-β-d-gluco-pyranose 11767498 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_5405 itcm_i_32342 32343 1,6-bis-deacetyl evonine 11767584 C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C 1 TCMID_I_2438 itcm_i_32343 32344 gamma-lactone 11768601 CC1(C(CC(=O)O1)O)C CC1(C(CC(=O)O1)O)C 0 TCMID_I_29161 itcm_i_32344 32345 1-o-methyl-d-xyloside 11768891 CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_14809 itcm_i_32345 32346 p-menth-5-en-1,2-diol 11768996 CC1=C[C@@H]([C@H](CC1)C(C)(C)O)O CC1=C[C@@H]([C@H](CC1)C(C)(C)O)O 0 TCMID_I_28954 itcm_i_32346 32347 ethyl,beta-d-fructofuranoside 11769694 CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO 0 TCMID_I_29684 MOL000836 itcm_i_32347 32348 goniobutenolide a 11770317 C1=CC=C(C=C1)[C@H]([C@H](/C=C/2\C=CC(=O)O2)O)O C1=CC=C(C=C1)[C@H]([C@H](/C=C/2\C=CC(=O)O2)O)O 1 TCMID_I_8931 | TCMID_I_8932 itcm_i_32348 32349 sinodielide g 11770726 CC1=C2C[C@H]3[C@@]([C@@H]2[C@@H]4C(=C(C(=O)O4)C)CC1)(O3)C CC1=C2C[C@H]3[C@@]([C@@H]2[C@@H]4C(=C(C(=O)O4)C)CC1)(O3)C 0 TCMID_I_19937 itcm_i_32349 32350 combretastatin d4 11770972 C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(=O)OC1)O C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(=O)OC1)O 2 TCMID_I_3941 itcm_i_32350 32351 ent-15α,18-dihydroxy-16-kaurene 11771152 C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)C)CO C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)C)CO 0 TCMID_I_5935 itcm_i_32351 32352 3-oxosaprorthoquinone 11771368 CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C 1 TCMID_I_16406 itcm_i_32352 32353 6-o-cis-p-coumaroyl-7-deoxyrehmaglutin a 11771909 C1CO[C@H]2[C@H]3[C@@H]1[C@@H](C[C@]3(CO2)O)OC(=O)/C=C/C4=CC=C(C=C4)O C1CO[C@H]2[C@H]3[C@@H]1[C@@H](C[C@]3(CO2)O)OC(=O)/C=C/C4=CC=C(C=C4)O 1 TCMID_I_4152 | TCMID_I_4153 itcm_i_32353 32354 12-methoxy--methyl-vellosimine 11772047 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=CC=C5OC)C)C=O C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=CC=C5OC)C)C=O 2 TCMID_I_14032 itcm_i_32354 32355 5,7,2',3'-tetramethoxyflavone 11772234 COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC 3 TCMID_I_21167 itcm_i_32355 32356 5-o-β-d-glucopyranosyl-6-hydroxyangelicin 11773397 C1=CC(=O)OC2=C1C(=C(C3=C2C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=O)OC2=C1C(=C(C3=C2C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_8663 itcm_i_32356 32357 lupulone e 11774378 CC(C)C(=O)C1=C(C(=C2C(C1=O)(CC(O2)C(C)(C)O)CC=C(C)C)CC=C(C)C)O CC(C)C(=O)C1=C(C(=C2C(C1=O)(CC(O2)C(C)(C)O)CC=C(C)C)CC=C(C)C)O 0 TCMID_I_13107 itcm_i_32357 32358 trichurusin h 11775297 C[C@@H]1[C@@](O1)(C)C[C@H](C)C[C@H](C)[C@@H]2[C@@H](C=CC(=O)O2)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C C[C@@H]1[C@@](O1)(C)C[C@H](C)C[C@H](C)[C@@H]2[C@@H](C=CC(=O)O2)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C 0 TCMID_I_21569 itcm_i_32358 32359 8-desoxy-3α,4α-epoxyrupiculin-a 11777480 CC1=CC[C@@H]2[C@@H]([C@@H]3[C@]1(C[C@@H]4[C@]3(O4)C)O)OC(=O)C2=C CC1=CC[C@@H]2[C@@H]([C@@H]3[C@]1(C[C@@H]4[C@]3(O4)C)O)OC(=O)C2=C 0 TCMID_I_5273 itcm_i_32359 32360 1α-aldehyde-2β-[3-butanone]-3α-methyl-6β-[2-propanoicacid]-cyclohexane 11777696 C[C@@H]1CC[C@H]([C@@H]([C@H]1CCC(=O)C)C=O)C(=C)C(=O)O C[C@@H]1CC[C@H]([C@@H]([C@H]1CCC(=O)C)C=O)C(=C)C(=O)O 0 TCMID_I_872 itcm_i_32360 32361 stercurensin 11778601 CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O 2 TCMID_I_20315 itcm_i_32361 32362 megistoquinone ii 11779017 CO/C=C/C1=C(C2=C(C(=O)C(=CC2=O)OC)NC1=O)OC CO/C=C/C1=C(C2=C(C(=O)C(=CC2=O)OC)NC1=O)OC 1 TCMID_I_13645 itcm_i_32362 32363 10-hydroxyliriodenine 11779019 C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=C3C=C(C=C5)O C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=C3C=C(C=C5)O 3 TCMID_I_35604 itcm_i_32363 32364 marcanine c 11779478 CN1C2=C(C(=C(C1=O)OC)CO)C(=O)C3=CC=CC=C3C2=O CN1C2=C(C(=C(C1=O)OC)CO)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_13541 itcm_i_32364 32365 2,6-dihydroxy-1,5,7-trimethoxyphenthrene 11779542 COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O 3 TCMID_I_6162 itcm_i_32365 32366 demethylaristofoline 11780432 C1OC2=C(O1)C3=C(C=CC4=CC=CC=C43)C(=C2)C(=O)O C1OC2=C(O1)C3=C(C=CC4=CC=CC=C43)C(=C2)C(=O)O 3 TCMID_I_5061 itcm_i_32366 32367 acronyculati 11780847 CC(=CCC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O)C CC(=CCC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O)C 1 TCMID_I_571 itcm_i_32367 32368 14,15-dinor-13-oxo-8(17)-labden-19-oic acid 11781748 CC(=O)CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)OC)C CC(=O)CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)OC)C 0 TCMID_I_41744 itcm_i_32368 32369 arcyriaflavin b 11782794 C1=CC=C2C(=C1)C3=C4C(=C5C6=C(C=C(C=C6)O)NC5=C3N2)C(=O)NC4=O C1=CC=C2C(=C1)C3=C4C(=C5C6=C(C=C(C=C6)O)NC5=C3N2)C(=O)NC4=O 5 TCMID_I_1625 itcm_i_32369 32370 (8s)-8,9-dihydroxycuminylβ-d-glucopyranoside 11782880 C[C@@](CO)(C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@@](CO)(C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_5797 itcm_i_32370 32371 4,6,4'-trihydroxy-2,3'-dimethoxy-3-prenyl-benzophenone 11783297 CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC(=C(C=C2)O)OC)OC)C CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC(=C(C=C2)O)OC)OC)C 2 TCMID_I_21699 itcm_i_32371 32372 (+)-s-myricanol 11783303 COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O 2 TCMID_I_15151 itcm_i_32372 32373 2,3-dihydroirigenin 11783399 COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O COC1=CC(=CC(=C1OC)O)C2COC3=C(C2=O)C(=C(C(=C3)O)OC)O 2 TCMID_I_5646 itcm_i_32373 32374 anhydrocinnzeylanol 11783510 C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O 0 TCMID_I_1264 itcm_i_32374 32375 platanionoside j 11783680 CC1=C(C([C@@H](CC1)O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C(C([C@@H](CC1)O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_17513 itcm_i_32375 32376 ent-1α-acetoxy-7β,14α-dihydroxy-kaur-16-en-15-one 11783733 CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C 0 TCMID_I_170 | TCMID_I_172 itcm_i_32376 32377 (z,z')-diligustilide 11783831 CCC/C=C\1/C2=C(C3C(CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 CCC/C=C\1/C2=C(C3C(CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 0 SMIT18988 TCMID_I_25858 itcm_i_32377 32378 (1r,2r)-methyl-5'-hydroxyjasmote 11784401 COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_14501 | TCMID_I_14502 itcm_i_32378 32379 erythroxyloside a 11784824 CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O 1 TCMID_I_7344 itcm_i_32379 32380 dibothrioclinin ii 11785002 CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@]4(C[C@H]3[C@@H]5[C@@H](C4)C6=C(C7=C(C=CC=C7OC6=O)C)OC5(C)C)C CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@]4(C[C@H]3[C@@H]5[C@@H](C4)C6=C(C7=C(C=CC=C7OC6=O)C)OC5(C)C)C 4 TCMID_I_5396 itcm_i_32380 32381 (3r,9s)-megastigman-5-en-3,9-diol-3-o-[α-l-arabinofuranosyl-(1→6)]-β-d-glucopyranoside 11785450 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)(C)C)CC[C@H](C)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)(C)C)CC[C@H](C)O 0 TCMID_I_13635 itcm_i_32381 32382 luzonoside d 11785975 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2COC(=O)/C=C\C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 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C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O 4 TCMID_I_2498 itcm_i_32404 32405 elliptifoline 11802113 C/C=C(\C)/C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 C/C=C(\C)/C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 3 TCMID_I_6759 itcm_i_32405 32406 staminol b 11802781 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H]([C@@H]([C@](C3=O)(C)O)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C5=CC=CC=C5 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H]([C@@H]([C@](C3=O)(C)O)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_20243 | TCMID_I_37490 itcm_i_32406 32407 2-debenzoyl-2-tigloyltaxol 11803607 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(+)-3,4,4αr,7,8,8αr-hexahydro-5,8α-dimethylphthalen-2(1h)-one 11805311 CC1=CCC[C@@]2([C@@H]1CCC(=O)C2)C CC1=CCC[C@@]2([C@@H]1CCC(=O)C2)C 0 TCMID_I_9498 itcm_i_32413 32414 muurolane-4β,5β,10β-triol 11807303 CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1[C@H]([C@@](CC2)(C)O)O)(C)O CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1[C@H]([C@@](CC2)(C)O)O)(C)O 0 TCMID_I_15130 itcm_i_32414 32415 9-acetoxythymol 3-o-tiglate 11808409 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(C)COC(=O)C C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(C)COC(=O)C 1 TCMID_I_26975 itcm_i_32415 32416 7-chloro-1,2,3-trihydroxy-6-methoxyxanthone 11809021 COC1=C(C=C2C(=C1)OC3=C(C2=O)C(=C(C(=C3)O)O)O)Cl COC1=C(C=C2C(=C1)OC3=C(C2=O)C(=C(C(=C3)O)O)O)Cl 3 TCMID_I_3573 itcm_i_32416 32417 2,3- diacetoxyl maytenusone 11809635 C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C 1 TCMID_I_42934 itcm_i_32417 32418 (1s,2s,4r)-p-menth-1,2,8-triol 2-o-β-d-gluco-pyranoside 11810246 C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)(C)O)O C[C@@]1(CC[C@H](C[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)(C)O)O 0 TCMID_I_13770 itcm_i_32418 32419 nikoenoside 11810517 COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_15586 itcm_i_32419 32420 papuaforin a 11811708 CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)C)OC(C=C3)(C)C CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)C)OC(C=C3)(C)C 0 TCMID_I_16617 itcm_i_32420 32421 isovouacapenol b 11812203 C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C 2 TCMID_I_11775 itcm_i_32421 32422 dendromoniliside c 11812311 CC(C)[C@@H]1[C@@H]2[C@H]3C[C@@H]([C@@]4([C@]3([C@H]([C@H]1OC2=O)O)C)CO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC(C)[C@@H]1[C@@H]2[C@H]3C[C@@H]([C@@]4([C@]3([C@H]([C@H]1OC2=O)O)C)CO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 TCMID_I_5117 itcm_i_32422 32423 tupichigenin d 11812594 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@H]([C@@H]5O)O)O)C)O)C)O[C@]16CCC(=C)CO6 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@H]([C@@H]5O)O)O)C)O)C)O[C@]16CCC(=C)CO6 0 TCMID_I_22095 itcm_i_32423 32424 goniolactone e 11812741 C1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O C1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O 3 TCMID_I_8942 itcm_i_32424 32425 tschimganicester c 11812811 CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(=O)C4(C[C@H](C([C@@H](C4)O)O)O)O)O CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(=O)C4(C[C@H](C([C@@H](C4)O)O)O)O)O 3 TCMID_I_22050 itcm_i_32425 32426 glochiflavanoside a 11812840 COC1=CC(=CC2=C1C[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC2=C1C[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_8570 itcm_i_32426 32427 morusimicacid c 11812977 C[C@H]1[C@@H](CC[C@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C[C@H]1[C@@H](CC[C@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 TCMID_I_14983 | TCMID_I_30367 itcm_i_32427 32428 2''-o-galloylvitexin 11813924 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 TCMID_I_8118 itcm_i_32428 32429 muricin f 11813992 CCCCC(C(C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCC(C(C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_15087 itcm_i_32429 32430 (20s)-12β,16β-trihydroxydammar-24-ene-3β-o-β-glucopyranoside 11814267 CC(=CCC[C@@](C)([C@H]1[C@H](C[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)O)C CC(=CCC[C@@](C)([C@H]1[C@H](C[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)O)C 0 TCMID_I_21683 itcm_i_32430 32431 myrsinoltype diterpene ester cpb51-719-1 11814278 CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C 1 TCMID_I_15207 itcm_i_32431 32432 1,3,5-trihydroxy-2-hexadecanoylamino-(6e,9 e)-heptacosdiene-1-o-glucopyranoside 11814802 CCCCCCCCCCCCCCCCC/C=C/C/C=C/C(CC(C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)O)O 4 TCMID_I_12100 itcm_i_32434 32435 7α-hydroxyisoxuxuarine eα 11815499 CC1=C2C(=CC3=C1O[C@@]4(C(=O)C=C5C(=C[C@H]([C@H]6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)O)[C@@]4(O3)C)O)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C CC1=C2C(=CC3=C1O[C@@]4(C(=O)C=C5C(=C[C@H]([C@H]6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)O)[C@@]4(O3)C)O)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C 1 TCMID_I_10266 itcm_i_32435 32436 lucilianoside c 11815556 C[C@@H]1CC(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C C[C@@H]1CC(=O)O[C@@]12CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C 0 TCMID_I_13052 itcm_i_32436 32437 matatabilactone 11816081 C[C@H]1CC[C@H]2[C@H]1C(=O)OC[C@@H]2C C[C@H]1CC[C@H]2[C@H]1C(=O)OC[C@@H]2C 0 TCMID_I_13590 itcm_i_32437 32438 (±)vaginidiol 11817856 CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O 2 TCMID_I_38120 MOL013076 itcm_i_32438 32439 methyl 5-methoxy-7-methyl-2,2-dimethyl-2h-1-chromene-8-carboxylate 11817863 CC1=CC(=C2C=CC(OC2=C1C(=O)OC)(C)C)OC CC1=CC(=C2C=CC(OC2=C1C(=O)OC)(C)C)OC 1 TCMID_I_14579 | TCMID_I_14580 itcm_i_32439 32440 octyl,acetate 11819488 CCCCC[C@H](CC)OC(=O)C CCCCC[C@H](CC)OC(=O)C 0 TCMID_I_29808 MOL005808 itcm_i_32440 32441 lycoposerramine i 11821386 CC1=C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2[C@H](CC4)O CC1=C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2[C@H](CC4)O 0 TCMID_I_13221 itcm_i_32441 32442 drypearmoracein a 11822084 C1=CC=C(C=C1)C/C(=C\C(C(C(CO)O)O)O)/C(=O)O C1=CC=C(C=C1)C/C(=C\C(C(C(CO)O)O)O)/C(=O)O 1 TCMID_I_6612 itcm_i_32442 32443 flemichapparin b 11822566 COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5 COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5 3 TCMID_I_7824 itcm_i_32443 32444 10α,19-dihydroxy-15,16-epoxy-8(17),13(16),14-nor-ent-labdatriene 11822861 C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=COC=C3)O)CO C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=COC=C3)O)CO 1 TCMID_I_5875 itcm_i_32444 32445 tupipregnenolone 11823713 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@H](C4)O)O)C)C CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@H](C4)O)O)C)C 0 TCMID_I_22101 itcm_i_32445 32446 (3r,4s,6r)-p-menth-1-ene-3,6-diol 3-o-β-d-glu-copyranoside 11823767 CC1=C[C@@H]([C@@H](C[C@H]1O)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C[C@@H]([C@@H](C[C@H]1O)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_13750 itcm_i_32446 32447 (1's,2'r)-guaiacyl glycerol 3'-o-β-d-glucopyra-noside 11824948 COC1=C(C=CC(=C1)[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 1 TCMID_I_9026 itcm_i_32447 32448 1,3-dihydroxy-2-hexanoylamino-(4e)-hepta-decene 11825153 CCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC)O CCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC)O 0 TCMID_I_5903 itcm_i_32448 32449 1'-(3-hydroxy-4,5-dimethoxyphenyl)-propane-2',3'-diol 3'-o-β-d-glucopyranoside 11825308 COC1=CC(=CC(=C1OC)O)CC(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=CC(=CC(=C1OC)O)CC(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_10038 itcm_i_32449 32450 perrottetinenicacid 11825345 CC1=C[C@H]2[C@@H](CC1)C(OC3=C2C(=C(C(=C3)CCC4=CC=CC=C4)C(=O)O)O)(C)C CC1=C[C@H]2[C@@H](CC1)C(OC3=C2C(=C(C(=C3)CCC4=CC=CC=C4)C(=O)O)O)(C)C 2 TCMID_I_16972 itcm_i_32450 32451 glochidionionoside a 11825585 C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 TCMID_I_8564 itcm_i_32451 32452 hymenoside r 11825823 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC2=CC(=C(C=C2)O)O)O)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_10860 itcm_i_32452 32453 dulcidiol 11826069 C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O 1 TCMID_I_6620 itcm_i_32453 32454 schoenoside 11826212 COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_19497 itcm_i_32454 32455 rubiarbonone d 11826588 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)C)O 0 TCMID_I_19003 itcm_i_32455 32456 3β,16β,20(s),25-tetrahydroxydammar-23-ene 11826896 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)C)(C)C)O 0 TCMID_I_21074 itcm_i_32456 32457 fomlactone c 11826971 C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@]6([C@]3([C@@H]1CC6)C)C C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@]6([C@]3([C@@H]1CC6)C)C 0 TCMID_I_7877 itcm_i_32457 32458 fomlactone b 11826996 C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]6([C@]3([C@@H]1CC6)C)C C[C@@H]1C[C@]2([C@H]([C@@H](C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]6([C@]3([C@@H]1CC6)C)C 0 TCMID_I_7876 itcm_i_32458 32459 lycoposerramine o 11827007 C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2OC(=O)C)OC(=O)CCC5=CC(=C(C=C5)O)OC C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2OC(=O)C)OC(=O)CCC5=CC(=C(C=C5)O)OC 1 TCMID_I_13227 itcm_i_32459 32460 cussoracoside e 11827149 C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0 TCMID_I_4426 itcm_i_32460 32461 dracunculifoside g 11827395 CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O 1 TCMID_I_6585 itcm_i_32461 32462 siphonol d 11828707 CC(=O)OC[C@]12[C@@H](C[C@H]([C@@]3([C@@H]1[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)(C)C CC(=O)OC[C@]12[C@@H](C[C@H]([C@@]3([C@@H]1[C@@H](C[C@](C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C([C@@H]([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)(C)C 2 TCMID_I_19953 itcm_i_32462 32463 alcesefoliside 11828754 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O 3 TCMID_I_34706 itcm_i_32463 32464 tigogenin 3-o-β-d-glucopyranosyl-(1→2)-[β-d-xylopyranosyl-(1→3)]-β-d-glucopyranosyl-(1→4)-β-d-galactopyranoside 11829155 CC1=C(O[C@@H]2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O CC1=C(O[C@@H]2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_21369 itcm_i_32464 32465 4,5 dihydro-1,3-isobenzofuranon 11829616 C1C2=C(C(=CC=C2)O)C(=O)O1 C1C2=C(C(=CC=C2)O)C(=O)O1 1 TCMID_I_27368 itcm_i_32465 32466 polygalytol 11829766 C1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O C1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O 0 TCMID_I_31824 itcm_i_32466 32467 (4s,8r)-8,9-dihydroxy-8,9-dihydrocarvone 11830092 CC1=CC[C@@H](CC1=O)[C@](C)(CO)O CC1=CC[C@@H](CC1=O)[C@](C)(CO)O 0 TCMID_I_5808 itcm_i_32467 32468 1,1α,2,4,6,7,7α,7β-octahydro-1,1,7,7α-tetra-methyl-5h-cyclopropa(α)-phthalen-5-one 11830928 C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](C(=O)C=C2C)C(=C)C C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](C(=O)C=C2C)C(=C)C 0 TCMID_I_15959 itcm_i_32468 32469 (?)-γ-herbertenol 11830934 CC1=CC(=C(C=C1)O)[C@]2(CCCC2(C)C)C CC1=CC(=C(C=C1)O)[C@]2(CCCC2(C)C)C 1 TCMID_I_9426 itcm_i_32469 32470 14,18-dihydroxy-13-methoxy-8,11,13-podo-carpatriene 11833147 C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3O)OC)C)CO C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3O)OC)C)CO 1 TCMID_I_5997 itcm_i_32470 32471 muscarine i 11833525 C[C@@H]1[C@H](C[C@@H](O1)C[N+](C)(C)C)O C[C@@H]1[C@H](C[C@@H](O1)C[N+](C)(C)C)O 0 TCMID_I_15117 | TCMID_I_30452 | TCMID_I_30453 itcm_i_32471 32472 7,8-dimethoxy-3',4'-methylenedioxyflavone 11834369 COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC 3 TCMID_I_6263 itcm_i_32472 32473 19α-hydroxy-3-oxo-olean-12-en-28-oic acid 11843702 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C 0 TCMID_I_33821 itcm_i_32473 32474 3-oxolup-20(29)-en-30-al 11848142 C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=C)C=O C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=C)C=O 0 TCMID_I_16362 itcm_i_32474 32475 pinicolic acid 11854305 CC(=CCCC(C1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C CC(=CCCC(C1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C 0 TCMID_I_31814 itcm_i_32475 32476 25-o-methylcimigenoside 11856241 C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(CCC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(CCC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC 0 TCMID_I_14237 itcm_i_32476 32477 liquiriticacid 11870421 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 0 TCMID_I_12901 | TCMID_I_28290 itcm_i_32477 32478 α-estradiol 11870431 C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O 1 TCMID_I_7382 itcm_i_32478 32479 24-ethylidene lophenol 1176-52-9 11875939 C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C 0 SMIT01169 TCMID_I_7449 itcm_i_32479 32480 aromadendrane-4β,10β-diol 11877396 C[C@]1(CC[C@H]2[C@H](C2(C)C)[C@H]3[C@@H]1CC[C@]3(C)O)O C[C@]1(CC[C@H]2[C@H](C2(C)C)[C@H]3[C@@H]1CC[C@]3(C)O)O 0 TCMID_I_1762 | TCMID_I_27960 itcm_i_32480 32481 bufagin 11877495 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O 1 TCMID_I_2715 | TCMID_I_5237 itcm_i_32481 32482 rostronol f 11887211 CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@@]4(CCCC([C@H]4C[C@H]3O)(C)C)CO)C(=O)C2=C)O CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@@]4(CCCC([C@H]4C[C@H]3O)(C)C)CO)C(=O)C2=C)O 0 TCMID_I_18923 itcm_i_32482 32483 gerontoxanthone a 11948658 CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C 3 TCMID_I_8353 itcm_i_32483 32484 dichotomin,k 11948669 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C)[C@@H](C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C)[C@@H](C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O 2 TCMID_I_29208 itcm_i_32484 32485 perrottetin f 11953464 C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=CC(=CC(=C3O)O)CCC4=CC(=CC=C4)O C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=CC(=CC(=C3O)O)CCC4=CC(=CC=C4)O 4 TCMID_I_16973 itcm_i_32485 32486 1,3,5-trihydroxyl-4-prenylacridone 11953486 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2)C(=CC=C3)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2)C(=CC=C3)O)C 3 TCMID_I_21747 itcm_i_32486 32487 butylrosmarite 11953776 CCCCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O CCCCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O 2 TCMID_I_2805 | TCMID_I_37520 itcm_i_32487 32488 carnosifloside i 11953915 C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C 0 SMIT14584 TCMID_I_3202 itcm_i_32488 32489 bipindoside 11953918 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O 0 TCMID_I_30662 itcm_i_32489 32490 gymnemicacid i 11953919 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O 0 TCMID_I_9109 | TCMID_I_25610 itcm_i_32490 32491 theasaponin 11953922 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C 0 TCMID_I_21266 itcm_i_32491 32492 nobilin 11953937 C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C 0 SMIT16870 TCMID_I_15628 itcm_i_32492 32493 kolanone 11953940 CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C CC(=CCC/C(=C/C[C@@]1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C 1 TCMID_I_12252 itcm_i_32493 32494 sophorose 11954203 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O 0 SMIT17762 TCMID_I_20085 itcm_i_32494 32495 Hydrozincite 11955398 C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2] C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2] 0 TCMID_I_37299 itcm_i_32495 32496 miliusol 11956143 CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)O)CC(=O)O1)/C)C CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)O)CC(=O)O1)/C)C 0 TCMID_I_14844 itcm_i_32496 32497 acetyl,neobritannilactone,b 11962128 C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 C/C/1=C\[C@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 0 TCMID_I_28260 itcm_i_32497 32498 taiwaniaquinone d 11962188 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3=C2C=O)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3=C2C=O)(C)C)C)O 0 TCMID_I_20620 itcm_i_32498 32499 diospongin b 11964087 C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O 2 TCMID_I_6456 itcm_i_32499 32500 (z')-3,8-dihydro-6,6',7,3'alpha-diligustilide 11965451 CCCC[C@H]1C2=C(C3C(CC2)[C@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 CCCC[C@H]1C2=C(C3C(CC2)[C@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 0 TCMID_I_30113 itcm_i_32500 32501 beesioside m 11966777 CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@]7(CCC(O7)C(C)(C)O)C)O CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@]7(CCC(O7)C(C)(C)O)C)O 0 TCMID_I_2206 itcm_i_32501 32502 1,24-tetracosanediol diferulate 11967021 COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_21021 itcm_i_32502 32503 ulmoside 11968295 C1C(C2C(C1O)C=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)CO C1C(C2C(C1O)C=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)CO 0 SMIT18120 TCMID_I_22177 itcm_i_32503 32504 umbilicaxanthoside a 11968296 CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)C CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)C 3 TCMID_I_22181 itcm_i_32504 32505 umbilicaxanthoside b 11968297 CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)C CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)C 3 TCMID_I_22182 itcm_i_32505 32506 villoside 11968303 CC1CCC2C1C(=O)OCC2CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1CCC2C1C(=O)OCC2CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT18166 TCMID_I_22463 itcm_i_32506 32507 yiyeliangwenoside ix 11968317 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O 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CC(=CCC[C@@](C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCC[C@@](C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C 0 TCMID_I_31482 itcm_i_32620 32621 malonylginsenoside rc 11968724 CC(=CCC[C@@](C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C CC(=CCC[C@@](C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C 0 SMIT19320 TCMID_I_31483 itcm_i_32621 32622 malonylginsenoside rd 11968726 CC(=CCCC(C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 SMIT19322 TCMID_I_31485 itcm_i_32622 32623 melia-ionoside b 11968736 CC(CC1C(CC(CC1(C)C)O)CO)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(CC1C(CC(CC1(C)C)O)CO)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_31501 itcm_i_32623 32624 apigenin bioside 11968740 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O 3 TCMID_I_30614 itcm_i_32624 32625 (?)-5'-methoxyisolariciresinol-2α-o-β-d-xylopy-ranoside 11968741 COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O 2 TCMID_I_13970 | TCMID_I_31554 itcm_i_32625 32626 inflasaponin i 11968745 CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(=O)C=C5C4(CC[C@@]6(C5C[C@@](CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O)O CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(=O)C=C5C4(CC[C@@]6(C5C[C@@](CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O)O 0 TCMID_I_11036 itcm_i_32626 32627 campesteryl-d-glucoside 11968746 CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C 0 TCMID_I_3042 itcm_i_32627 32628 3-o-methylellagic acid 3'-o-alpha-2''-o-acetylrhamnopyranoside 11968751 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)OC(=O)C)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)OC(=O)C)O)O 4 TCMID_I_31599 itcm_i_32628 32629 3-o-methylellagic acid 3'-o-alpha-3''-o-acetylrhamnopyranoside 11968752 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O 4 TCMID_I_31600 itcm_i_32629 32630 3-o-methylellagic acid 3'-o-alpha-rhamnopyranoside 11968754 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)O 4 TCMID_I_31601 itcm_i_32630 32631 aralia-saponin ix 11968758 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C 0 TCMID_I_1607 itcm_i_32631 32632 aralia-saponin vii 11968762 C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_1605 itcm_i_32632 32633 aralia-saponin viii 11968763 C[C@@]12C[C@H](C3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 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C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O 0 SMIT16778 TCMID_I_15029 itcm_i_32640 32641 argininyl-fructosyl-glucose 11968784 C1[C@H]([C@H]([C@@H]([C@](O1)(CNC(CCCN=C(N)N)C(=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1[C@H]([C@H]([C@@H]([C@](O1)(CNC(CCCN=C(N)N)C(=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 0 SMIT01073 TCMID_I_1674 itcm_i_32641 32642 myricanol galloyl glucoside 11968786 COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O 2 TCMID_I_15275 itcm_i_32645 32646 notoginsenoside r3 11968802 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 SMIT00977 TCMID_I_15829 itcm_i_32646 32647 ophiopogon a 11968811 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)O)C)OC1 0 TCMID_I_16125 itcm_i_32647 32648 ophiopogon b 11968812 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)O)C)OC1 0 TCMID_I_16132 itcm_i_32648 32649 paniculatonoid a 11968822 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)O 4 TCMID_I_16595 itcm_i_32649 32650 paniculatonoid b 11968823 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C1=CC=C(C=C1)O)O)O)O)O 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C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6C5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6C5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 TCMID_I_25368 itcm_i_32654 32655 patuletin 3-o-glycoside 11968829 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 3 TCMID_I_25367 itcm_i_32655 32656 peduneuloside 11968830 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 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isoannoreticin 11969757 CCCCCCCCCC[C@H](C1CC[C@@H](O1)[C@H]2CCC(O2)[C@H](CCCCCCCCCC[C@H]3CC(C(=O)O3)CC(=O)C)O)O CCCCCCCCCC[C@H](C1CC[C@@H](O1)[C@H]2CCC(O2)[C@H](CCCCCCCCCC[C@H]3CC(C(=O)O3)CC(=O)C)O)O 0 TCMID_I_11220 itcm_i_32699 32700 3-oxo-olean-12-en-29-oicacid 11970027 C[C@]12CC[C@@](C[C@H]1C3=CCC4[C@]5(CCC(=O)C(C5CC[C@]4(C3(CC2)C)C)(C)C)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1C3=CCC4[C@]5(CCC(=O)C(C5CC[C@]4(C3(CC2)C)C)(C)C)C)(C)C(=O)O 0 TCMID_I_16392 itcm_i_32700 32701 polpunoic acid 11970045 C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)COC(=O)C C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)COC(=O)C 0 TCMID_I_27103 itcm_i_32701 32702 vitexin-7-glucoside 11972297 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)O 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TCMID_I_3137 itcm_i_32708 32709 cirsilineol-4'-monoglucoside 11972310 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O 3 TCMID_I_3742 itcm_i_32709 32710 cirsiliol-4'-monoglucoside 11972311 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)OC COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)OC 3 TCMID_I_3744 itcm_i_32710 32711 cistanoside g 11972316 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCC2=CC=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCC2=CC=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 1 SMIT14694 TCMID_I_3757 itcm_i_32711 32712 abrusin-2''-o-apioside 11972327 COC1=C(C(=C2C(=O)CC(OC2=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H](C(CO4)(CO)O)O)C5=CC=C(C=C5)O)O)OC COC1=C(C(=C2C(=O)CC(OC2=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H](C(CO4)(CO)O)O)C5=CC=C(C=C5)O)O)OC 2 SMIT14107 TCMID_I_29 itcm_i_32712 32713 dicliripariside b 11972334 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)OC(=O)C 3 TCMID_I_5437 itcm_i_32713 32714 6,4'-dimethoxy-5-hydroxyflavone 7-glucoside 11972339 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 3 TCMID_I_6240 | TCMID_I_29352 itcm_i_32714 32715 ebractelatinoside c 11972342 CC1=C(C(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC)C(=O)C)O 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C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)CO 2 TCMID_I_969 itcm_i_32718 32719 glabcensin y 11972357 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CC[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)C)[C@@H](C2=C)O CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CC[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)C)[C@@H](C2=C)O 0 TCMID_I_8485 itcm_i_32719 32720 glomeratose a 11972358 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O 1 TCMID_I_8581 itcm_i_32720 32721 gypenoside xxxv 11972363 CC(=CCCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCCC(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C 0 TCMID_I_9143 itcm_i_32721 32722 hispidulin-7-o-glucuronide 11972365 COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O 3 TCMID_I_9565 itcm_i_32722 32723 5-hydroxyaloin a 6'-o-acetate 11972368 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O 2 TCMID_I_9773 itcm_i_32723 32724 2'-hydroxy-3',4-dimethoxy-isoflavane-7-o-beta-d-glucoside 11972371 COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2 COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2 1 SMIT19248 TCMID_I_31183 itcm_i_32724 32725 icarisideh1 11972373 COC1=C(C(=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)OC COC1=C(C(=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)OC 1 TCMID_I_10952 | TCMID_I_31298 itcm_i_32725 32726 jionoside e 11972387 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 TCMID_I_11883 itcm_i_32726 32727 junipediol a 4-o-β-d-glucopyranoside 11972388 COC1=C(C=CC(=C1)C(CO)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)C(CO)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_11961 itcm_i_32727 32728 matteucinin 11972404 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O 2 TCMID_I_13603 itcm_i_32728 32729 n-methyl tyramine-o-alpha-l-rhamnopyranoside 11972414 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O 1 SMIT19383 TCMID_I_31693 itcm_i_32729 32730 arillanin c 11972419 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O 1 TCMID_I_1683 itcm_i_32730 32731 nigrumin-5-p-coumarate 11972423 C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C#N)O C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C#N)O 1 TCMID_I_15584 itcm_i_32731 32732 nigrumin-5-ferulate 11972424 COC1=C(C=CC(=C1)/C=C/C(=O)OC/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C#N)O COC1=C(C=CC(=C1)/C=C/C(=O)OC/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C#N)O 1 TCMID_I_15585 itcm_i_32732 32733 protocatechuicacid-3-glucoside 11972438 C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT01013 TCMID_I_17952 | TCMID_I_31848 MOL000557 itcm_i_32733 32734 quercetin-3,7-alpha-l-dirhamnoside 11972443 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O 3 TCMID_I_31881 itcm_i_32734 32735 ruine 11972453 CC1=NC=CC2=C1NC3=C2C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC CC1=NC=CC2=C1NC3=C2C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC 3 SMIT17520 TCMID_I_19047 itcm_i_32735 32736 safghanoside e 11972455 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_19101 itcm_i_32736 32737 safghanoside g 11972456 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)OC(=O)C[C@@H]\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)CC(=O)OCCC6=CC=C(C=C6)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)OC(=O)C[C@@H]\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)CC(=O)OCCC6=CC=C(C=C6)O 2 TCMID_I_19103 itcm_i_32737 32738 safghanoside h 11972457 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC3=CC=C(C=C3)CCOC(=O)C4=CO[C@H](/C(=C/C)/[C@@H]4CC(=O)OC5=CC=C(C=C5)CCO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC3=CC=C(C=C3)CCOC(=O)C4=CO[C@H](/C(=C/C)/[C@@H]4CC(=O)OC5=CC=C(C=C5)CCO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_19104 itcm_i_32738 32739 smiglaside b 11972466 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O 3 SMIT17737 TCMID_I_20005 itcm_i_32739 32740 smiglaside d 11972468 CC(=O)OC[C@@H]1[C@H]([C@@H](C([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H](C([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)OC(=O)C 3 SMIT17739 TCMID_I_20007 itcm_i_32740 32741 tectorigenin-4'-glucosyl(1→6)glucoside 11972472 COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_20887 itcm_i_32741 32742 tetracentronside a 11972477 COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O 2 TCMID_I_21019 itcm_i_32742 32743 tetracentronside b 11972478 C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)C(CC3=CC4=C(C=C3)OCO4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)C(CC3=CC4=C(C=C3)OCO4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_21020 itcm_i_32743 32744 tyrolobibenzyl e 11972481 CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_22144 itcm_i_32744 32745 α-acorenol 11972555 C[C@H]1CCC([C@@]12CCC(=CC2)C)C(C)(C)O C[C@H]1CCC([C@@]12CCC(=CC2)C)C(C)(C)O 0 TCMID_I_562 | TCMID_I_26083 itcm_i_32745 32746 suaveolol 11975519 CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C 0 TCMID_I_20416 itcm_i_32746 32747 cubeben camphor 11976203 CC1CCC(C2C13C2C(CC3)(C)O)C(C)C CC1CCC(C2C13C2C(CC3)(C)O)C(C)C 0 TCMID_I_4303 itcm_i_32747 32748 deacetylpseudolaricacid a 11977243 CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O 0 TCMID_I_4768 itcm_i_32748 32749 One dead 11979494 COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O 8 TCMID_I_35379 itcm_i_32749 32750 oleiferaolⅠ 11980943 CN1C=NC2C1C(=O)N(C(=O)N2C)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O CN1C=NC2C1C(=O)N(C(=O)N2C)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 5 TCMID_I_39823 | TCMID_I_39827 | TCMID_I_39828 itcm_i_32750 32751 dihydrophaseicacid 4'-o-β-d-glucopyranoside 11988281 C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 0 TCMID_I_5690 | TCMID_I_37171 itcm_i_32751 32752 (-)- cedreanol 11990360 CC1=C[C@@H]2[C@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C CC1=C[C@@H]2[C@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C 0 TCMID_I_35537 itcm_i_32752 32753 hollow alternthera saponin d 11995713 C[C@]12CCC(C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O C[C@]12CCC(C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O 0 TCMID_I_9588 itcm_i_32753 32754 acerogenin a 12000158 C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O)C=C3 C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O)C=C3 2 TCMID_I_97 itcm_i_32754 32755 verproside 12000799 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 TCMID_I_22403 itcm_i_32755 32756 (e)-3-hydroxyanethole β-d-glucopyranoside 12003254 C/C=C/C1=CC(=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C/C=C/C1=CC(=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9783 itcm_i_32756 32757 boeravinone f 12004175 CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3=O)O CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3=O)O 4 TCMID_I_2537 itcm_i_32757 32758 kamebanin 12004580 C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O 0 TCMID_I_12121 itcm_i_32758 32759 1β,8β-dihydroxyeudesman-3,7(11)-dien-8α,12-olide 12009777 CC1=CC[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)O)C)C)O CC1=CC[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)O)C)C)O 0 TCMID_I_5885 itcm_i_32759 32760 1β,8β-dihydroxyeudesman-4(15),7(11)-dien-8α,12-olide 12009778 CC1=C2C[C@H]3C(=C)CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O CC1=C2C[C@H]3C(=C)CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O 0 TCMID_I_5886 itcm_i_32760 32761 (3r,6r,7 e)-3-hydroxy-4,7-megastigmadien-9-one 12009783 CC1=C[C@@H](CC([C@@H]1/C=C/C(=O)C)(C)C)O CC1=C[C@@H](CC([C@@H]1/C=C/C(=O)C)(C)C)O 0 TCMID_I_10365 itcm_i_32761 32762 (?)-eudesma-2,4(15),11-triene 12011811 CC(=C)[C@@H]1CC[C@]2(CC=CC(=C)[C@@H]2C1)C CC(=C)[C@@H]1CC[C@]2(CC=CC(=C)[C@@H]2C1)C 0 TCMID_I_7498 itcm_i_32762 32763 (?)-eudesma-3,11-dien-5-ol 12011812 CC1=CCC[C@]2([C@@]1(C[C@@H](CC2)C(=C)C)O)C CC1=CCC[C@]2([C@@]1(C[C@@H](CC2)C(=C)C)O)C 0 TCMID_I_7491 itcm_i_32763 32764 1α,2α,6β-triacetoxy-8α,13-diisobutanoyloxy-9β-benzoyloxy-4β-hydroxy-β-dihydroagarofuran 12012148 CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C 1 TCMID_I_21501 itcm_i_32764 32765 Euphorprolitherin B 12015978 CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C 1 TCMID_I_36558 itcm_i_32765 32766 2alpha,3beta-dihydroxynortropane 12016152 C1C[C@@H]2[C@@H]([C@H](C[C@H]1N2)O)O C1C[C@@H]2[C@@H]([C@H](C[C@H]1N2)O)O 0 TCMID_I_27277 itcm_i_32766 32767 arundacine 12018181 CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O 4 TCMID_I_37307 itcm_i_32767 32768 (s)-12-hydroxygeranylgeranicacid 12018261 CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)O)/C)/C)/C)O)C CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)O)/C)/C)/C)O)C 0 TCMID_I_10143 itcm_i_32768 32769 (s)-12-hydroxygeranylgeranicacid methyl ester 12018262 CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)/C)O)C CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)/C)O)C 0 TCMID_I_10144 itcm_i_32769 32770 octadecyl(e)-p-coumarate 12018905 CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC=C(C=C1)O 1 TCMID_I_15949 | TCMID_I_15950 itcm_i_32770 32771 16,alpha-hydroxyeburiconic,acid 12019176 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 TCMID_I_30383 itcm_i_32771 32772 3beta,19alph- dihydroxyursan-28-oic acid 12019422 C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@]1(C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@]1(C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O 0 TCMID_I_25869 itcm_i_32772 32773 rubiarbonol a 12019473 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O 0 TCMID_I_18980 itcm_i_32773 32774 rubiarbonol b 12019474 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C)O 0 TCMID_I_18997 itcm_i_32774 32775 euscaphicacid 2,3-monoacetonide 12020560 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_7657 | TCMID_I_25731 itcm_i_32775 32776 2α,3α-dihydroxylup-20(29)-en-28-oicacid 12020561 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C(=O)O 0 TCMID_I_5952 itcm_i_32776 32777 caesalmin b 12037261 CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H](C2)OC5=O)C)O)(C)C 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C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O 0 TCMID_I_1962 itcm_i_32834 32835 5-hydroxy-7-methoxy-8-methylflavone 12094473 CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC 3 TCMID_I_10424 itcm_i_32835 32836 21α-methoxyserrat-13-en-3-one 12095915 C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C(C2)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)(CCC(=O)C3(C)C)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C(C2)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)(CCC(=O)C3(C)C)C 0 TCMID_I_14084 itcm_i_32836 32837 agavegenin d 12095933 C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)CO C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)CO 0 TCMID_I_725 itcm_i_32837 32838 isorhamnetin 3-o-β-d-2'',3'',4''-triacetylgluco-pyranoside 12096313 CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)CO CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)CO 3 TCMID_I_11667 itcm_i_32838 32839 3',5'-o-dimethylmyricetin3-o-β-d-2'',3''-diacetylglucopyranoside 12096314 CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)OC)CO)O CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)OC)CO)O 3 TCMID_I_6376 itcm_i_32839 32840 8-(1,1-dimethylallyl)genistein 12096315 CC(C)(C=C)C1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O CC(C)(C=C)C1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O 3 TCMID_I_6304 itcm_i_32840 32841 5,7,3',4'-tetrahydroxy-2',5'-di(3-methylbut-2-enyl)isoflavone 12096316 CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C 3 TCMID_I_21082 itcm_i_32841 32842 5,7,3'-trihydroxy-2'-(3-methylbut-2-enyl)-4',5'-(3,3-dimethylpyrano)isoflavone 12096317 CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)C3=COC4=CC(=CC(=C4C3=O)O)O)C CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)C3=COC4=CC(=CC(=C4C3=O)O)O)C 3 TCMID_I_21780 itcm_i_32842 32843 (2r)-5,2',4'-trihydroxy-8,5'-di(3-methylbut-2-enyl)-6,7-(3,3-dimethylpyrano)flavanone 12096318 CC(=CCC1=CC(=C(C=C1O)O)[C@H]2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C CC(=CCC1=CC(=C(C=C1O)O)[C@H]2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C 2 TCMID_I_21701 itcm_i_32843 32844 (2s)-5,2',4'-trihydroxy-8,5'-di(3-methylbut-2-enyl)-6,7-(3,3-dimethylpyrano)flavanone 12096319 CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C 2 TCMID_I_21702 itcm_i_32844 32845 soulieoside b 12096379 C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)OC(=O)C C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)OC(=O)C 0 TCMID_I_20095 itcm_i_32845 32846 cpb-2004-52-608-2 12096382 C[C@@H]/1C[C@@H]2[C@@H](C2(C)C)CC[C@]3([C@@H](O3)[C@H]4/C(=C1/OC(=O)C)/C=C(C4=O)C)C C[C@@H]/1C[C@@H]2[C@@H](C2(C)C)CC[C@]3([C@@H](O3)[C@H]4/C(=C1/OC(=O)C)/C=C(C4=O)C)C 0 TCMID_I_3510 itcm_i_32846 32847 3β,12-dihydroxy-13-methyl-8,10,13-podo-carpanetriene 12096384 CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C 1 TCMID_I_6042 itcm_i_32847 32848 Annosqualine 12096980 COC1=C2CCN3[C@@H](C2=CC(=C1OC)O)CC4(C3=O)C=CC(=O)C=C4 COC1=C2CCN3[C@@H](C2=CC(=C1OC)O)CC4(C3=O)C=CC(=O)C=C4 1 TCMID_I_35631 itcm_i_32848 32849 3'',4''-dihydrocapnolactone 12097135 C[C@H]1C[C@H](OC1=O)C/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C C[C@H]1C[C@H](OC1=O)C/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C 2 TCMID_I_5551 itcm_i_32849 32850 8-hydroxyisocapnolactone-2',3'-diol 12097137 C[C@](C[C@H]1CC(=C)C(=O)O1)([C@H](COC2=C(C3=C(C=C2)C=CC(=O)O3)O)O)O C[C@](C[C@H]1CC(=C)C(=O)O1)([C@H](COC2=C(C3=C(C=C2)C=CC(=O)O3)O)O)O 2 TCMID_I_10243 itcm_i_32850 32851 1,6,10-dodecatrien-3-o-1,3,7,11-trimethy-1 12097319 CC(CC/C=C(\C)/CCC=C(C)C)C=C CC(CC/C=C(\C)/CCC=C(C)C)C=C 0 TCMID_I_34527 | TCMID_I_41566 itcm_i_32851 32852 dihydroskullcapflavone i 12098358 COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C1)O)OC COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C1)O)OC 2 TCMID_I_5716 | TCMID_I_29708 itcm_i_32852 32853 burttinonedehydrate 12098451 CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C 2 TCMID_I_2774 itcm_i_32853 32854 6α-hydroxy-3,12e,14-clerodatriene 12098867 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C/C=C(\C)/C=C)CCC=C2C)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C/C=C(\C)/C=C)CCC=C2C)C)O 0 TCMID_I_9922 itcm_i_32854 32855 (3r)-ent-1(10),15-rosadien-3-ol 12098868 C[C@@]1(CC[C@]2([C@H](C1)CC[C@H]3C2=CC[C@H](C3(C)C)O)C)C=C C[C@@]1(CC[C@]2([C@H](C1)CC[C@H]3C2=CC[C@H](C3(C)C)O)C)C=C 0 TCMID_I_18900 itcm_i_32855 32856 (3r,15r)-ent-15,16-epoxy-1(10)-rosen-3-ol 12098869 C[C@@]1(CC[C@]2([C@H](C1)CC[C@H]3C2=CC[C@H](C3(C)C)O)C)[C@@H]4CO4 C[C@@]1(CC[C@]2([C@H](C1)CC[C@H]3C2=CC[C@H](C3(C)C)O)C)[C@@H]4CO4 0 TCMID_I_7193 itcm_i_32856 32857 (4r)-4-hydroxymethylboschnialactone 12109335 C[C@@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2CO C[C@@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2CO 0 TCMID_I_10469 itcm_i_32857 32858 9-methoxy-3-epi-α-yohimbine 12109336 COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@@H]([C@H]5C(=O)OC)O)CN4CC3 COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@@H]([C@H]5C(=O)OC)O)CN4CC3 2 TCMID_I_14101 itcm_i_32858 32859 flavanone 4',5-dihydroxy-7-prenyloxyflavanone 12110170 CC(=CCOC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O)C CC(=CCOC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O)C 2 TCMID_I_7807 itcm_i_32859 32860 1,6-humuladien-10-ol 12110628 C[C@H]\1CC/C=C(/CC[C@H](C(/C=C1)(C)C)O)\C C[C@H]\1CC/C=C(/CC[C@H](C(/C=C1)(C)C)O)\C 0 TCMID_I_9662 itcm_i_32860 32861 isaridi 12111222 CC(C)CC1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)CC4=CC=CC=C4 CC(C)CC1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)CC4=CC=CC=C4 2 TCMID_I_40007 itcm_i_32861 32862 glycobismine f 12111778 CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4OCC(O5)(C)/C=C/C6=C7C(=C(C=C6O)O)C(=O)C8=C(N7C)C(=CC=C8)O)C)O)C CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC5=C4OCC(O5)(C)/C=C/C6=C7C(=C(C=C6O)O)C(=O)C8=C(N7C)C(=CC=C8)O)C)O)C 6 TCMID_I_8819 itcm_i_32862 32863 glycobismine g 12111779 CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OCC5(C=CC6=C(O5)C=C(C7=C6N(C8=C(C7=O)C=CC=C8O)C)O)C)O)C)O)C CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OCC5(C=CC6=C(O5)C=C(C7=C6N(C8=C(C7=O)C=CC=C8O)C)O)C)O)C)O)C 6 TCMID_I_8820 itcm_i_32863 32864 fetisinine 12111957 CC1=CC(=C(N=C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)O CC1=CC(=C(N=C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)O 1 TCMID_I_7793 itcm_i_32864 32865 19'(s)-hydroxyconodurine 12112928 C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39)C C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39)C 4 TCMID_I_9933 itcm_i_32865 32866 conodurinine 12112929 C/C=C/1\CN[C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39 C/C=C/1\CN[C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)OC)NC9=CC=CC=C39 4 TCMID_I_3999 itcm_i_32866 32867 ugonin e 12114693 CC(C)(C=C)C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O CC(C)(C=C)C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O 2 TCMID_I_22162 itcm_i_32867 32868 (1r,2r)-ent-1,2-dihydroxyisopimara-8(14),15-diene 12115019 C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2([C@H]([C@@H](CC3(C)C)O)O)C)C=C C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2([C@H]([C@@H](CC3(C)C)O)O)C)C=C 0 TCMID_I_5921 itcm_i_32868 32869 (2r)-ent-2-hydroxyisopimara-8(14),15-diene 12115020 C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O)C)C=C C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O)C)C=C 0 TCMID_I_10254 itcm_i_32869 32870 hysterone b 12115381 C[C@H]1[C@@H]2CC[C@@]([C@@]3(CCC(=O)[C@]3([C@@H]2OC1=O)C)O)(C)O C[C@H]1[C@@H]2CC[C@@]([C@@]3(CCC(=O)[C@]3([C@@H]2OC1=O)C)O)(C)O 0 TCMID_I_10916 itcm_i_32870 32871 hysterone c 12115382 C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=C[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=C[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O 0 TCMID_I_10917 itcm_i_32871 32872 hysterone d 12115383 C[C@H]1[C@@H]2CC[C@@]([C@@]3(CC[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O C[C@H]1[C@@H]2CC[C@@]([C@@]3(CC[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O 0 TCMID_I_10918 itcm_i_32872 32873 withacoagulin 12115994 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO 0 TCMID_I_22683 itcm_i_32873 32874 kopsifoline a 12116551 COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)C=CC5)O COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)C=CC5)O 1 TCMID_I_12258 itcm_i_32874 32875 kopsifoline b 12116552 COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H](CC5)O)O COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H](CC5)O)O 1 TCMID_I_12259 itcm_i_32875 32876 kopsifoline c 12116553 COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H]([C@@H](C5)O)O)O COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H]([C@@H](C5)O)O)O 1 TCMID_I_12260 itcm_i_32876 32877 7α,12α-diacetoxy-14β,15β-epoxy-11β-hydroxy-neotecleanin 12116649 CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C[C@H]([C@@]6([C@H]([C@@H]4O)OC(=O)C)C)C7=COC=C7)C CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CC(=O)C[C@@H]3OC2(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C[C@H]([C@@]6([C@H]([C@@H]4O)OC(=O)C)C)C7=COC=C7)C 1 TCMID_I_5297 itcm_i_32877 32878 11β,12α-diacetoxy-1-deoxo-14β,15β-epoxy-3β-hydroxy-2-oxo-neotecleanin 12116651 CC(=O)O[C@@H]1[C@H]2[C@@](C(=O)C[C@@H]3[C@]24CCC(=O)[C@]4(OC3(C)C)O)([C@]56[C@H](O5)C[C@H]([C@@]6([C@H]1OC(=O)C)C)C7=COC=C7)C CC(=O)O[C@@H]1[C@H]2[C@@](C(=O)C[C@@H]3[C@]24CCC(=O)[C@]4(OC3(C)C)O)([C@]56[C@H](O5)C[C@H]([C@@]6([C@H]1OC(=O)C)C)C7=COC=C7)C 1 TCMID_I_5290 itcm_i_32878 32879 nigeglanine 12116700 CC1=CC(=O)C2=CN3CCCCN3C2=C1 CC1=CC(=O)C2=CN3CCCCN3C2=C1 0 TCMID_I_15553 itcm_i_32879 32880 laetispicine 12132288 CC(C)CNC(=O)/C=C/C=C/CCC/C=C/CC1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/C=C/CCC/C=C/CC1=CC2=C(C=C1)OCO2 1 TCMID_I_12444 itcm_i_32880 32881 2,3-dihydro-4'''-o-methyl amentoflavone 12132892 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O 5 TCMID_I_5672 itcm_i_32881 32882 (2s)-8-formyl-5-hydroxy-7-methoxy-6-methyl-flavanone 12132943 CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O 2 TCMID_I_7904 itcm_i_32882 32883 calyflorenone d 12132957 COC1=C2C(=C3[C@@H](C[C@H](OC3=C1OC)C4=CC=CC=C4)O)O[C@]5([C@@]2(C6=C([C@@H](C[C@H](O6)C7=CC=CC=C7)O)C(=O)C5)OC)OC COC1=C2C(=C3[C@@H](C[C@H](OC3=C1OC)C4=CC=CC=C4)O)O[C@]5([C@@]2(C6=C([C@@H](C[C@H](O6)C7=CC=CC=C7)O)C(=O)C5)OC)OC 3 TCMID_I_3009 itcm_i_32883 32884 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one 12133004 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O 3 TCMID_I_16839 itcm_i_32884 32885 2',3',4',5',6'-pentahydroxychalcone 12133006 C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C(=C2O)O)O)O)O C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C(=C2O)O)O)O)O 2 TCMID_I_16829 itcm_i_32885 32886 3-epidehydrotrametenolic acid 12133286 CC(=CCCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C CC(=CCCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C 0 TCMID_I_35867 itcm_i_32886 32887 dehydroeburiconicacid 12133302 CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 TCMID_I_4909 itcm_i_32887 32888 (?)-12β-hydroxylsophocarpine 12133309 C1C[C@H]2CN3[C@@H]([C@@H]4[C@H]2N(C1)CCC4)[C@@H](C=CC3=O)O C1C[C@H]2CN3[C@@H]([C@@H]4[C@H]2N(C1)CCC4)[C@@H](C=CC3=O)O 0 TCMID_I_10336 itcm_i_32888 32889 (?)-9α-hydroxylsophocarpine 12133310 C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)C[C@H](C4)O C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)C[C@H](C4)O 0 TCMID_I_10335 | TCMID_I_37020 | TCMID_I_37022 itcm_i_32889 32890 securixanthone b 12133313 COC1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=C3O)OC COC1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=C3O)OC 3 TCMID_I_19631 itcm_i_32890 32891 1,3,7-trihydroxy-2-methoxyxanthone 12133315 COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O 3 TCMID_I_21775 itcm_i_32891 32892 paeonenoide,b 12134774 C[C@]12CC[C@@H](C(=C)[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)O C[C@]12CC[C@@H](C(=C)[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)O 0 TCMID_I_28518 | TCMID_I_32566 itcm_i_32892 32893 paeonenoide,c 12134775 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)O)O 0 TCMID_I_28202 itcm_i_32893 32894 epioritin-(4β→6)-oritin-(4α→6)-epioritin-4α-olno-o-methylether tetra-acetate 12134831 CC(=O)O[C@@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@H]([C@@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC CC(=O)O[C@@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@H]([C@@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC 6 TCMID_I_6986 itcm_i_32894 32895 oritin-(4β→6)-oritin-(4α→6)-epioritin-4α-olno-o-methylether tetra-acetate 12134832 CC(=O)O[C@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@H]([C@@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC CC(=O)O[C@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@H]([C@@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC 6 TCMID_I_16187 itcm_i_32895 32896 epioritin-(4β→6)-epioritin-(4β→6)-epioritin-4α-olno-o-methylether tetra-acetate 12134833 CC(=O)O[C@@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@@H]([C@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC CC(=O)O[C@@H]1[C@H](C2=C(C(=C(C=C2)OC)OC)O[C@@H]1C3=CC=C(C=C3)OC)C4=C(C(=C5C(=C4)[C@@H]([C@H]([C@H](O5)C6=CC=C(C=C6)OC)OC(=O)C)C7=C(C(=C8C(=C7)[C@H]([C@H]([C@H](O8)C9=CC=C(C=C9)OC)OC(=O)C)OC(=O)C)OC)OC)OC)OC 6 TCMID_I_6982 itcm_i_32896 32897 butyl chlorogete 12135130 CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_2789 itcm_i_32897 32898 12,15-epoxylabda-8(17),12,14-trien-16-al 12135215 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C=CO3)C=O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C=CO3)C=O)(C)C 1 TCMID_I_7159 itcm_i_32898 32899 3,9-dihydroxy-4-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one 12135223 COC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O COC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O 4 TCMID_I_5961 itcm_i_32899 32900 bartericin a 12136209 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C(=C2)CC(C(=C)C)O)O)O)O)C CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C(=C2)CC(C(=C)C)O)O)O)O)C 2 TCMID_I_2153 itcm_i_32900 32901 bartericin b 12136210 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C3C(=C2)CC(O3)C(C)(C)O)O)O)C CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C3C(=C2)CC(O3)C(C)(C)O)O)O)C 2 TCMID_I_2154 itcm_i_32901 32902 bartericin c 12136211 CC1(CCC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C4C(=C3)CC(O4)C(C)(C)O)O)C CC1(CCC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C4C(=C3)CC(O4)C(C)(C)O)O)C 2 TCMID_I_2155 itcm_i_32902 32903 4beta,6alpha,15-trihydroxy-8beta-(isobutyryloxy)-14-oxoguaia-9,11(13)-dien-12-oic acid 12,6-lactone 12136663 CC(C)C(=O)O[C@@H]1C=C([C@@H]2CC[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CO)O)C=O CC(C)C(=O)O[C@@H]1C=C([C@@H]2CC[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CO)O)C=O 0 TCMID_I_27037 itcm_i_32903 32904 11,12,13-trinorguai-6-ene-4beta,10beta-diol 12136664 C[C@@]1(CCC=C[C@@H]2[C@H]1CC[C@]2(C)O)O C[C@@]1(CCC=C[C@@H]2[C@H]1CC[C@]2(C)O)O 0 TCMID_I_27042 itcm_i_32904 32905 ajugalide b 12136678 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C 0 TCMID_I_796 itcm_i_32905 32906 ajugalide c 12136679 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)COC(=O)C)OC(=O)C 0 TCMID_I_797 itcm_i_32906 32907 ajugapantin a 12136681 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C 0 TCMID_I_808 itcm_i_32907 32908 ajugamarin c1 12136682 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)O)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)O)COC(=O)C)OC(=O)C 0 TCMID_I_804 itcm_i_32908 32909 6β-acetoxy-3β,8β,14β-trihydroxy-12-oxobufa-4,20,22-trienolide 12137075 CC(=O)O[C@@H]1C[C@@]2([C@H](CC(=O)[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O CC(=O)O[C@@H]1C[C@@]2([C@H](CC(=O)[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O 1 TCMID_I_300 itcm_i_32909 32910 (3s,5s,6r,3'r,6'r)-5,6-dihydro-5,6-dihydroxy-lutein 12137287 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]2([C@@](C[C@H](CC2(C)C)O)(C)O)O)/C)/C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]2([C@@](C[C@H](CC2(C)C)O)(C)O)O)/C)/C)(C)C)O 0 TCMID_I_5593 itcm_i_32910 32911 (3β,8β, 14α, 21α)-26, 27-dinoronocerane-3, 8, 14, 21-tetrol 12137295 C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O 0 TCMID_I_42906 itcm_i_32911 32912 (3β,8β,14α,21β)-26,27-dinoronocerane-3,8,14,21-tetrol 12137296 C[C@]12CC[C@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O 0 TCMID_I_42515 itcm_i_32912 32913 guangsangon f 12137388 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=CC(=C(C=C5)O)[C@@H]6[C@H](C(=O)C7=C(O6)C=C(C=C7)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=CC(=C(C=C5)O)[C@@H]6[C@H](C(=O)C7=C(O6)C=C(C=C7)O)O 4 TCMID_I_9057 itcm_i_32913 32914 guangsangon g 12137389 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O 5 TCMID_I_9058 itcm_i_32914 32915 tecigenin B 12137734 CC(=O)[C@@H]1CC[C@@]23[C@@]1([C@@H]([C@H]([C@H]4[C@@]2(O3)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C CC(=O)[C@@H]1CC[C@@]23[C@@]1([C@@H]([C@H]([C@H]4[C@@]2(O3)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C 0 TCMID_I_39040 itcm_i_32915 32916 anticancer fatty acid pmv70p691-75 12137791 CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O 0 TCMID_I_1396 | TCMID_I_36411 itcm_i_32916 32917 xylopinidine 12144635 C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)O)C C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)O)C 2 TCMID_I_22803 | TCMID_I_37124 itcm_i_32917 32918 blepharostol 12146298 C[C@H]1CC[C@]2([C@@H]([C@@]1(C)CO)CCC=C2C)C C[C@H]1CC[C@]2([C@@H]([C@@]1(C)CO)CCC=C2C)C 0 TCMID_I_2503 itcm_i_32918 32919 (?)-3-carboxy-1,1-dimethyl-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline 12146809 CC1(C2=C(C[C@H](N1)C(=O)O)C=CC(=C2O)O)C CC1(C2=C(C[C@H](N1)C(=O)O)C=CC(=C2O)O)C 1 TCMID_I_3170 itcm_i_32919 32920 5β,6β-epoxy-4β,17α,27-trihydroxy-1-oxowitha-2,24-dienolide 12147447 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)CO CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)CO 0 TCMID_I_7209 itcm_i_32920 32921 n-demethyldoryphornine 12148518 COC1=C(C=C2C(=C1)C=CNC2=O)O COC1=C(C=C2C(=C1)C=CNC2=O)O 2 TCMID_I_5076 itcm_i_32921 32922 1-(4-hydroxybenzoyl)-7-hydroxy-6-methoxyiso-quinoline 12148519 COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O 3 TCMID_I_9824 itcm_i_32922 32923 juncenolide f 12148654 C[C@H]1C(=O)O[C@@H]2[C@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]2[C@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C(C)C)([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_11950 itcm_i_32923 32924 3-oxomicrostegiol 12148907 CC1=C2CCC(=O)C([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C CC1=C2CCC(=O)C([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C 1 TCMID_I_16383 itcm_i_32924 32925 taiwanil 12148908 CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CC[C@@H](C([C@@H]3[C@@H](O2)O)(C)C)O)C)O CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CC[C@@H](C([C@@H]3[C@@H](O2)O)(C)C)O)C)O 1 TCMID_I_20626 itcm_i_32925 32926 14-demethyl-14-isobutyrylanhweidelphinine 12149338 C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C(C)C)OC)O)O)OC)OC C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C(C)C)OC)O)O)OC)OC 1 TCMID_I_5082 itcm_i_32926 32927 14-demethyl-14-acet ylanhweidelphinine 12149339 C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C)OC)O)O)OC)OC C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C)OC)O)O)OC)OC 1 TCMID_I_5055 itcm_i_32927 32928 dehydrodeacetylheterophylloidine 12149340 C[C@@]12CC(=O)C[C@]34[C@@H]1C(=O)C[C@@]56[C@H]3C[C@@H](C(=C)C5)C(=O)C6C4N(C2)C C[C@@]12CC(=O)C[C@]34[C@@H]1C(=O)C[C@@]56[C@H]3C[C@@H](C(=C)C5)C(=O)C6C4N(C2)C 0 TCMID_I_4896 itcm_i_32928 32929 methyl 15-hydroperoxy-8α,12α-epidioxiabiet-13-en-19-oate 12149368 C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC 0 TCMID_I_14488 itcm_i_32929 32930 methyl 15-hydroxy-8α,12α-epidioxiabiet-13-en-19-oate 12149369 C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)O)OO4)(C)C(=O)OC C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)O)OO4)(C)C(=O)OC 0 TCMID_I_14496 itcm_i_32930 32931 fascicularone b 12149381 C[C@@H]1C[C@@]2(C(=O)O[C@@H]3[C@]1([C@]2([C@@H]4[C@H]3C(C4)(C)C)C)O)O C[C@@H]1C[C@@]2(C(=O)O[C@@H]3[C@]1([C@]2([C@@H]4[C@H]3C(C4)(C)C)C)O)O 0 TCMID_I_7737 itcm_i_32931 32932 (25r)-3α-hydroxy-23-oxo-9,16-lanostadien-26-oic-acid 12149917 C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_10570 itcm_i_32932 32933 3β,9α-dihydroxylanost-24-en-26-ol 12149918 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 TCMID_I_5946 itcm_i_32933 32934 turraflorin d 12150035 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=CC(OC3=O)O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=CC(OC3=O)O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C 0 TCMID_I_22116 itcm_i_32934 32935 turraflorin e 12150036 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=CC(=O)OC3O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=CC(=O)OC3O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C 0 TCMID_I_22117 itcm_i_32935 32936 turraflorin f 12150037 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1O)C)C3=CCOC3=O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1O)C)C3=CCOC3=O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C 0 TCMID_I_22118 itcm_i_32936 32937 7,7-dimethyl-2-methylenebicyclo[3.1.1]-heptan-6-ol acetate 12150546 CC(=O)OC1C2CCC(=C)C1C2(C)C CC(=O)OC1C2CCC(=C)C1C2(C)C 0 TCMID_I_6371 itcm_i_32937 32938 otostegindiol 12150849 C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CC[C@H](C2(C)C)O)C C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CC[C@H](C2(C)C)O)C 1 TCMID_I_16262 itcm_i_32938 32939 6α-hydroxyazadiradione 12150926 CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O 1 TCMID_I_9807 itcm_i_32939 32940 3,15-di-o-acetyl-9β-hydroxyamphoricarpolide 12151095 CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@@H](C2=C)O)C(=C)C(=O)O3)OC(=O)C CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@@H](C2=C)O)C(=C)C(=O)O3)OC(=O)C 0 TCMID_I_5334 itcm_i_32940 32941 15-o-isovaleroyl-3β-o-acetyl-9β-hydroxy-amphoricarpolide 12151096 CC(C)CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@@H](C2=C)O)C(=C)C(=O)O3)OC(=O)C CC(C)CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](C[C@@H](C2=C)O)C(=C)C(=O)O3)OC(=O)C 0 TCMID_I_11754 itcm_i_32941 32942 15-o-isovaleroyl-3β-o-acetyl-2α-hydroxy-amphoricarpolide 12151102 CC(C)CC(=O)OC[C@H]1[C@H]2[C@@H]([C@H]([C@@H]1OC(=O)C)O)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C CC(C)CC(=O)OC[C@H]1[C@H]2[C@@H]([C@H]([C@@H]1OC(=O)C)O)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C 0 TCMID_I_11753 itcm_i_32942 32943 2α,7β,13(s)-trihydroxystemodane 12151138 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2[C@H](C[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2[C@H](C[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O)O 0 TCMID_I_21830 itcm_i_32943 32944 6α,13(s)-dihydroxystemodan-2-one 12151140 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2C[C@@H]([C@@H]4[C@@]3(CC(=O)CC4(C)C)C)O)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2C[C@@H]([C@@H]4[C@@]3(CC(=O)CC4(C)C)C)O)O 0 TCMID_I_6134 itcm_i_32944 32945 2β,7β,13(s)-trihydroxystemodane 12151141 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2[C@H](C[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C)O)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2[C@H](C[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C)O)O 0 TCMID_I_21831 itcm_i_32945 32946 7β,17-dihydroxystemod-12-en-2-one 12151142 C[C@]12CC(=O)CC([C@@H]1C[C@@H]([C@@H]3[C@]24CC=C([C@@H](C3)C4)CO)O)(C)C C[C@]12CC(=O)CC([C@@H]1C[C@@H]([C@@H]3[C@]24CC=C([C@@H](C3)C4)CO)O)(C)C 0 TCMID_I_6135 itcm_i_32946 32947 seemarin 12151291 C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@]24CC[C@H](C4)[C@](C3)(C)O)C)CO C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@]24CC[C@H](C4)[C@](C3)(C)O)C)CO 0 TCMID_I_19636 | TCMID_I_20279 itcm_i_32947 32948 2α,13(r)-dihydroxystemodane 12151295 C[C@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O C[C@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O 0 TCMID_I_6132 itcm_i_32948 32949 2α-hydroxystemod-12-ene 12151296 CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C 0 TCMID_I_10728 itcm_i_32949 32950 2β,13(s)-dihydroxystemodane 12151297 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C)O 0 TCMID_I_6133 itcm_i_32950 32951 stemod-12-en-2-one 12151298 CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CC(=O)CC4(C)C)C CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CC(=O)CC4(C)C)C 0 TCMID_I_20282 itcm_i_32951 32952 2β-hydroxystemod-12-ene 12151299 CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@@H](CC4(C)C)O)C 0 TCMID_I_10729 itcm_i_32952 32953 stemod-12-ene 12151300 CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C 0 TCMID_I_20281 itcm_i_32953 32954 (+)-(5s*,6s*,7s*)-aromadendra-1(10),4(15)-diene 12152396 CC1=C2CCC(=C)[C@@H]2[C@@H]3[C@@H](C3(C)C)CC1 CC1=C2CCC(=C)[C@@H]2[C@@H]3[C@@H](C3(C)C)CC1 0 TCMID_I_1755 itcm_i_32954 32955 menthyl octanoate 12159685 CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC 0 TCMID_I_26911 MOL003697 itcm_i_32955 32956 anticancer benzenoid pmv70p691-58 12181418 C[C@@H](C(=O)C1=CC(=C(C=C1)O)OC)O C[C@@H](C(=O)C1=CC(=C(C=C1)O)OC)O 1 TCMID_I_1386 | TCMID_I_10191 itcm_i_32956 32957 yunncororin a 12187319 C[C@]12CCCC([C@@H]1[C@@H](CC(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C C[C@]12CCCC([C@@H]1[C@@H](CC(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C 1 TCMID_I_22930 | TCMID_I_32257 itcm_i_32957 32958 yunncororin d 12187321 C[C@]12CCCC([C@@H]1C(=O)C=C([C@@H]2/C=C/C3=COC=C3)CO)(C)C C[C@]12CCCC([C@@H]1C(=O)C=C([C@@H]2/C=C/C3=COC=C3)CO)(C)C 1 TCMID_I_22932 itcm_i_32958 32959 7-hydroxyhedychenone 12189408 CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)O CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)O 1 TCMID_I_10156 itcm_i_32959 32960 2-Benzylfuran 12200729 C1=CC=C(C=C1)CC2=CC=CO2 C1=CC=C(C=C1)CC2=CC=CO2 2 TCMID_I_36211 itcm_i_32960 32961 1S-α-pinene 12223113 CC1=CC[C@H]2CC1C2(C)C CC1=CC[C@H]2CC1C2(C)C 0 TCMID_I_43119 itcm_i_32961 32962 3,8'-biplumbagin 12232585 CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C)O CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C)O 2 TCMID_I_2403 itcm_i_32962 32963 methylene-3,3'-biplumbagin 12232587 CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C 2 TCMID_I_14341 itcm_i_32963 32964 1-deoxy-l-erythritol 12241264 C[C@H]([C@H](CO)O)O C[C@H]([C@H](CO)O)O 0 TCMID_I_5170 itcm_i_32964 32965 methyl thiirane 12278500 COC(=O)C1CS1 COC(=O)C1CS1 0 TCMID_I_32571 itcm_i_32965 32966 bakkenolide d 12299954 C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\SC C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\SC 0 TCMID_I_2120 itcm_i_32966 32967 bisabolangelone 12300142 CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O 0 TCMID_I_38329 itcm_i_32967 32968 bombiprenone 12300193 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C 0 TCMID_I_24071 itcm_i_32968 32969 bufotalin 12302120 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O 1 TCMID_I_2722 itcm_i_32969 32970 calophynicacid 12302262 CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C 1 TCMID_I_2991 itcm_i_32970 32971 camelliagenin e 12302290 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C=O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C=O)O 0 TCMID_I_3034 itcm_i_32971 32972 sarmutogenin 12302558 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O 0 TCMID_I_19365 itcm_i_32972 32973 caudostroside 12302562 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O 0 TCMID_I_3332 itcm_i_32973 32974 scutellaricacid 12302571 C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O 0 TCMID_I_19571 itcm_i_32974 32975 Cedrelopsin 12302592 CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C 2 TCMID_I_10416 itcm_i_32975 32976 cepharamine 15444-26-5 12302744 CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC 1 SMIT00669 TCMID_I_3410 itcm_i_32976 32977 ergostadiene-3β,5α,6β-triol 12302764 C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C 0 TCMID_I_32575 itcm_i_32977 32978 α-chamigrene 12302842 CC1=CC[C@]2(CC1)C(=CCCC2(C)C)C CC1=CC[C@]2(CC1)C(=CCCC2(C)C)C 0 TCMID_I_3465 itcm_i_32978 32979 chandalone 12302850 CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C 3 TCMID_I_3475 itcm_i_32979 32980 neochlorogenin 12303066 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 0 TCMID_I_15356 itcm_i_32980 32981 cinobufaginol 12303266 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6 1 TCMID_I_3731 itcm_i_32981 32982 5-Hydroxy-3,3',4',5',7-pentamethoxyflavone 12303802 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O 3 TCMID_I_41095 itcm_i_32982 32983 elliotinol 12303806 C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/C=C C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/C=C 0 TCMID_I_30144 itcm_i_32983 32984 concuressine 12303833 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)N(C)C)C)CN1C C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)N(C)C)C)CN1C 0 TCMID_I_3961 itcm_i_32984 32985 convallagenin B 12303876 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1 0 TCMID_I_36982 itcm_i_32985 32986 kitigenin 12303877 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1 0 TCMID_I_12227 itcm_i_32986 32987 epivittatine 12304132 C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@H](C=C5)O)OCO4 C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@H](C=C5)O)OCO4 1 TCMID_I_7037 itcm_i_32987 32988 uncarine b 12304286 C[C@@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 TCMID_I_22188 itcm_i_32988 32989 rhodeasapogenin 12304363 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_18766 itcm_i_32989 32990 isorhoeadine 12304371 CN1CCC2=CC3=C(C=C2[C@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C=C2[C@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3 2 TCMID_I_11674 itcm_i_32990 32991 yonogenin 12304416 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O)C)C)C)OC1 0 TCMID_I_22908 itcm_i_32991 32992 neotigogenone 12304449 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1 0 TCMID_I_15458 itcm_i_32992 32993 jasmolinII 12304690 CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C 0 TCMID_I_34536 itcm_i_32993 32994 α-kojibiose 12304907 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 0 TCMID_I_38875 itcm_i_32994 32995 nb-methyltetrahydroharman 12304996 C[C@@H]1C2=C(CCN1C)C3=CC=CC=C3N2 C[C@@H]1C2=C(CCN1C)C3=CC=CC=C3N2 2 TCMID_I_14742 itcm_i_32995 32996 ψ-taraxastene 12305103 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)C 0 TCMID_I_20682 itcm_i_32996 32997 (?)-phanostenine 12305138 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)O)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)O)OC)OCO3 2 TCMID_I_17027 | TCMID_I_35115 itcm_i_32997 32998 arenobufagin 12305198 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O 1 TCMID_I_1664 itcm_i_32998 32999 raumitorine 12305207 C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC 2 TCMID_I_18536 itcm_i_32999 33000 dl-caryachine 12305286 CN1[C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=CC5=C(C=C24)OCO5)OC)O CN1[C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=CC5=C(C=C24)OCO5)OC)O 2 TCMID_I_3239 itcm_i_33000 33001 (+)-thaligrisine 12305303 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC 4 TCMID_I_21242 itcm_i_33001 33002 cycloartenone 511-63-7 12305360 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C 0 SMIT00748 TCMID_I_4473 itcm_i_33002 33003 buxtauine 12305373 CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O 0 TCMID_I_2832 itcm_i_33003 33004 kammogenin 12305426 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_12122 itcm_i_33004 33005 sisalagenin 12305694 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 TCMID_I_19961 itcm_i_33005 33006 alvaxanthone 12305823 CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C=C(C(=C3O)C(C)(C)C=C)O)O)O)C CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C=C(C(=C3O)C(C)(C)C=C)O)O)O)C 3 TCMID_I_1010 itcm_i_33006 33007 12305849 2188-68-3 12305849 C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@H]([C@H]5O)O)OCO4 C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@H]([C@H]5O)O)OCO4 1 SMIT00555 TCMID_I_41849 itcm_i_33007 33008 α-cadinene 12306046 CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C 0 TCMID_I_2849 MOL006287 itcm_i_33008 33009 amuronine 12306126 CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@]34CCC(=O)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@]34CCC(=O)C=C4)OC)OC 1 TCMID_I_1101 itcm_i_33009 33010 isoamuronine 12306127 CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC(=O)C=C4)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CCC(=O)C=C4)OC)OC 1 TCMID_I_11214 itcm_i_33010 33011 18α-oleane 12306152 C[C@@]12CC[C@@]3([C@@H]([C@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C C[C@@]12CC[C@@]3([C@@H]([C@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C 0 TCMID_I_16018 itcm_i_33011 33012 annopodine 12306652 C[C@H]1C[C@@]23[C@@H]4CCCN2C[C@@H]1CC3=C(C[C@H]4O)C(=O)OC C[C@H]1C[C@@]23[C@@H]4CCCN2C[C@@H]1CC3=C(C[C@H]4O)C(=O)OC 0 TCMID_I_1323 itcm_i_33012 33013 artemisia,alcohol 12308602 CC(=C[C@@H](C(C)(C)C=C)O)C CC(=C[C@@H](C(C)(C)C=C)O)C 0 TCMID_I_28022 itcm_i_33013 33014 buxpiine 12308806 CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)N(C)C)C)C)O CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)N(C)C)C)C)O 0 TCMID_I_2831 itcm_i_33014 33015 sandaracopimaricacid 12309236 C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C=C C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C=C 0 TCMID_I_19221 | TCMID_I_31810 itcm_i_33015 33016 isohop-22-(29)-ene 12309248 CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_11454 itcm_i_33016 33017 luteolin- 3′- O- β- D- glucoside 12309350 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_35754 | TCMID_I_39000 itcm_i_33017 33018 7β-hydroxysitosterol 12309569 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C 0 TCMID_I_39602 itcm_i_33018 33019 stigmast-5-ene-3β, 7α-diol 12309576 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C 0 TCMID_I_41292 MOL006296 itcm_i_33019 33020 (–)-Pinoresinol 12309636 COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 TCMID_I_34046 | TCMID_I_23067 itcm_i_33020 33021 (- )-pinoresinol 12309637 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT18302 TCMID_I_39913 | TCMID_I_39957 MOL010588 itcm_i_33021 33022 (—)epipinoresinol 12309639 COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 TCMID_I_35496 itcm_i_33022 33023 papaverrubine d 12309641 CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O 2 TCMID_I_16615 itcm_i_33023 33024 21-episerratenediol 12309682 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_7016 itcm_i_33024 33025 ergokryptinine 12309771 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_25776 itcm_i_33025 33026 isookanin 12309904 C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O 2 TCMID_I_32579 | TCMID_I_41832 itcm_i_33026 33027 7(11)-eremophilen-8-one 12309917 CC1CCCC2C1(CC(=C(C)C)C(=O)C2)C CC1CCCC2C1(CC(=C(C)C)C(=O)C2)C 0 TCMID_I_39119 itcm_i_33027 33028 β-gorgonene 12310323 CC(=C)[C@H]1CCC[C@@]2([C@@H]1C(=C)CCC2)C CC(=C)[C@H]1CCC[C@@]2([C@@H]1C(=C)CCC2)C 0 TCMID_I_8952 itcm_i_33028 33029 hautriwaicacid 12310372 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO 1 TCMID_I_9248 | TCMID_I_31064 itcm_i_33029 33030 hederagenicacid 12310388 C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO 0 TCMID_I_9258 | TCMID_I_27119 itcm_i_33030 33031 herndaline 12310422 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC 3 TCMID_I_9439 itcm_i_33031 33032 somalin 12310598 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O 0 TCMID_I_20056 itcm_i_33032 33033 hulupinicacid 12310637 CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C 0 TCMID_I_9656 itcm_i_33033 33034 Isolaureline 12311076 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=CC(=C5)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=CC(=C5)OC)OCO3 2 TCMID_I_32581 itcm_i_33034 33035 isonuatigentin 12311129 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@](CO6)(C)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@](CO6)(C)O 0 TCMID_I_38745 itcm_i_33035 33036 4'-demethyldesoxypodophyllotoxin-4-o-β-d-glucoside 12311205 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O 2 TCMID_I_5074 itcm_i_33036 33037 limocitrol 12311234 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O 3 TCMID_I_12834 itcm_i_33037 33038 α-longipinene 12311396 CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C 0 TCMID_I_12963 itcm_i_33038 33039 lycofoline 12312555 C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@]2(CCC4)O C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@]2(CCC4)O 0 TCMID_I_13187 | TCMID_I_13184 itcm_i_33039 33040 lythrancine iv 12312593 CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H]([C@H]5N4[C@H](C1)CCC5)OC(=O)C)OC(=O)C)OC CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H]([C@H]5N4[C@H](C1)CCC5)OC(=O)C)OC(=O)C)OC 2 TCMID_I_13268 itcm_i_33040 33041 25- deoxysodium makisterone A 12312687 CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O 0 TCMID_I_40221 itcm_i_33041 33042 D-oleandrose 12312896 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)OC)O 0 TCMID_I_32582 itcm_i_33042 33043 cymarose 12312898 C[C@H]1[C@@H]([C@@H](CC(O1)O)OC)O C[C@H]1[C@@H]([C@@H](CC(O1)O)OC)O 0 TCMID_I_4548 itcm_i_33043 33044 nigakilactone b 12313347 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)O)C)C)OC 0 TCMID_I_15539 itcm_i_33044 33045 nigakilactone k 12313357 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@](C4=CC(=O)O3)(C)O)OC)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@](C4=CC(=O)O3)(C)O)OC)O)C)C)OC 0 TCMID_I_15547 itcm_i_33045 33046 norpluviine 12313583 COC1=C(C=C2CN3CCC4=CC[C@H]([C@H]([C@@H]43)C2=C1)O)O COC1=C(C=C2CN3CCC4=CC[C@H]([C@H]([C@@H]43)C2=C1)O)O 1 TCMID_I_15779 itcm_i_33046 33047 ocotillone 12313665 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C 0 TCMID_I_15921 MOL006295 itcm_i_33047 33048 odoratin ii* 12313678 C[C@@H]1[C@H]2CC[C@]3([C@@H](OC(=O)C=C3[C@@H]2CCC1=O)C4=COC=C4)C C[C@@H]1[C@H]2CC[C@]3([C@@H](OC(=O)C=C3[C@@H]2CCC1=O)C4=COC=C4)C 1 TCMID_I_15982 itcm_i_33048 33049 trigofoenoside c1 12313683 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_21634 | TCMID_I_15994 itcm_i_33049 33050 peruvoside 12314120 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O 0 TCMID_I_16988 itcm_i_33050 33051 (+)-pinoresinol monomethyl ether 12314161 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OC COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OC 2 TCMID_I_17404 | TCMID_I_37610 itcm_i_33051 33052 l-pimara-8(14),15-dien-19-ol 12314284 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)CO)C)C=C C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)CO)C)C=C 0 TCMID_I_17358 | TCMID_I_31811 itcm_i_33052 33053 pimarol 12314285 C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C=C C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C=C 0 TCMID_I_34009 itcm_i_33053 33054 (3r, 4s)-(?)-trans-piperitol 12314336 CC1=C[C@H]([C@@H](CC1)C(C)C)O CC1=C[C@H]([C@@H](CC1)C(C)C)O 0 TCMID_I_17440 itcm_i_33054 33055 plathymenin 12314367 C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)O)O C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 TCMID_I_28677 itcm_i_33055 33056 posterone b 12314451 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)O CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)O 0 TCMID_I_17687 itcm_i_33056 33057 ponlide 12314461 CCC(C)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(=CC(=O)O2)C4=CC=CC=C4 CCC(C)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(=CC(=O)O2)C4=CC=CC=C4 3 TCMID_I_17704 itcm_i_33057 33058 terminolic acid 12314613 C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O 0 TCMID_I_36620 itcm_i_33058 33059 peucedanocoumarin i 12314635 CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_17015 itcm_i_33059 33060 mesembryanthemoidigenicacid 12314864 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO 0 TCMID_I_13792 | TCMID_I_31892 itcm_i_33060 33061 19-hydroxyresibufogenin 12314891 C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO 1 TCMID_I_10672 itcm_i_33061 33062 trans-sabinene hydrate 12315151 CC(C)[C@]12CC[C@](C1C2)(C)O CC(C)[C@]12CC[C@](C1C2)(C)O 0 TCMID_I_24854 | TCMID_I_34252 itcm_i_33062 33063 (2e,4e,8z,10e)-n-(2-methylpropyl)dodeca-2,4,8,10-tetraemide 12315249 C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C 0 TCMID_I_30320 itcm_i_33063 33064 1,7-Dimethyl-7-(4-methyl-3-pentenyl)tricyclo［2．2．1．02,6]heptane 12315252 CC(=CCC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)C CC(=CCC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)C 0 SMIT01853 TCMID_I_41900 MOL001203 itcm_i_33064 33065 4β-hydroxy-4,10α-dimethyl-7αh,8αh-eudesman-11-ene-8,12-olide 12315287 C[C@H]1[C@@H]2CC[C@]3(CCC(=O)[C@@H]([C@@H]3[C@H]2OC1=O)C)C C[C@H]1[C@@H]2CC[C@]3(CCC(=O)[C@@H]([C@@H]3[C@H]2OC1=O)C)C 0 TCMID_I_10049 itcm_i_33065 33066 saracodine 12315307 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C 0 TCMID_I_19340 itcm_i_33066 33067 14β-hydroxybufa-3,5,20,22-tetraenolide 12315396 C[C@]12CCC=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C C[C@]12CCC=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C 1 TCMID_I_9859 itcm_i_33067 33068 scriblitifolicacid 12315435 CC(CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)OC)C(=O)O CC(CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)OC)C(=O)O 3 TCMID_I_19552 itcm_i_33068 33069 sequirin c 12315463 C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O 2 TCMID_I_19740 itcm_i_33069 33070 7-epicandicandiol 12315541 CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@H]4C[C@@H]3O)(C)CO)C CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@H]4C[C@@H]3O)(C)CO)C 0 TCMID_I_6850 itcm_i_33070 33071 6-methoxyplumbagin 12322315 CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)OC CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)OC 1 TCMID_I_28896 itcm_i_33071 33072 clausine v 12339399 COC1=CC2=C(C=C1)C3=C(N2)C=C(C=C3)OC COC1=CC2=C(C=C1)C3=C(N2)C=C(C=C3)OC 3 TCMID_I_3808 itcm_i_33072 33073 1H-Cyclopropa[a]phthalene 12343165 C1C2=C1C3=CC=CC=C3C=C2 C1C2=C1C3=CC=CC=C3C=C2 2 TCMID_I_38212 itcm_i_33073 33074 δ-amyrenol 12358447 C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C 0 TCMID_I_1105 | TCMID_I_32586 | TCMID_I_30578 itcm_i_33074 33075 3β-hydroxy-androst-5-ene-17-one 12358566 C[C@]12CC[C@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C C[C@]12CC[C@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 0 TCMID_I_9782 itcm_i_33075 33076 betulinic,acid 12358880 CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O 0 TCMID_I_28141 itcm_i_33076 33077 desacetylbufotalin 12358889 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O 1 TCMID_I_5236 itcm_i_33077 33078 (e)-p-coumaryl alcohol gamma-o-methyl ether 12362491 COC/C=C/C1=CC=C(C=C1)O COC/C=C/C1=CC=C(C=C1)O 1 TCMID_I_26782 itcm_i_33078 33079 5r,6s-osmundalactone 12374457 C[C@@H]1[C@H](C=CC(=O)O1)O C[C@@H]1[C@H](C=CC(=O)O1)O 0 TCMID_I_16244 itcm_i_33079 33080 dibenzyl tetrasulphide 12416355 C1=CC=C(C=C1)CSSSSCC2=CC=CC=C2 C1=CC=C(C=C1)CSSSSCC2=CC=CC=C2 2 TCMID_I_5392 itcm_i_33080 33081 renoxidine 12442718 CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC 3 TCMID_I_18608 itcm_i_33081 33082 sempervirol 12442761 CC(C)C1=C(C=C2CC[C@@H]3[C@@](C2=C1)(CCCC3(C)C)C)O CC(C)C1=C(C=C2CC[C@@H]3[C@@](C2=C1)(CCCC3(C)C)C)O 1 TCMID_I_32597 itcm_i_33082 33083 5,7,4'-trihydroxy-6,8,3'-trimethoxy flavone 12443122 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O 3 TCMID_I_21842 itcm_i_33083 33084 telekin 12443309 C[C@]12CCCC(=C)[C@@]1(C[C@H]3[C@@H](C2)OC(=O)C3=C)O C[C@]12CCCC(=C)[C@@]1(C[C@H]3[C@@H](C2)OC(=O)C3=C)O 0 TCMID_I_20890 itcm_i_33084 33085 tovoxanthone 12444404 CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(C=CC=C4O3)O)O)C CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(C=CC=C4O3)O)O)C 3 TCMID_I_21466 itcm_i_33085 33086 tlatancuayin 12444409 COC1=CC=CC=C1C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 COC1=CC=CC=C1C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 3 TCMID_I_21395 itcm_i_33086 33087 trisaspidin 12444534 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O 2 TCMID_I_22013 itcm_i_33087 33088 11,13(18)-neohopadiene 12444932 CC(C)[C@H]1CCC2=C3C=C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C CC(C)[C@H]1CCC2=C3C=C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C 0 TCMID_I_15397 itcm_i_33088 33089 zaluzanin d 12445012 CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3 CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3 0 TCMID_I_22947 itcm_i_33089 33090 (8Z)-14-Methyl-hexadecel 12487637 CC[C@@H](C)CCCC/C=C\CCCCCCC=O CC[C@@H](C)CCCC/C=C\CCCCCCC=O 0 TCMID_I_36671 itcm_i_33090 33091 1-(3,4,5-Trimethoxysilane)Ethylene bridge ketone 12514230 COC1=CC(=CC(=C1OC)OC)/C=C\C=O COC1=CC(=CC(=C1OC)OC)/C=C\C=O 1 TCMID_I_42325 itcm_i_33091 33092 2-methylbutyl acetate vinegar 12616644 CCC[C@H](C)OC(=O)C CCC[C@H](C)OC(=O)C 0 TCMID_I_43066 itcm_i_33092 33093 (2S,4R)-p-mentha-［1(7),8]-diene-2-hydroperoxide 12642439 CC(=C)[C@H]1CCC(=C)[C@H](C1)O CC(=C)[C@H]1CCC(=C)[C@H](C1)O 0 TCMID_I_41629 itcm_i_33093 33094 6,7-dimethoxy-n-methyl-3,4-dioxo-1(2h)-iso-quinolinone 12661260 CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC 1 TCMID_I_6259 itcm_i_33094 33095 2,4'-dihydroxy-5-carboxy-dibenyl ether 12661648 C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O 2 TCMID_I_5785 itcm_i_33095 33096 6-demethylcapillarisin 12784814 C1=CC(=CC=C1O)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O C1=CC(=CC=C1O)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O 3 TCMID_I_5064 itcm_i_33096 33097 trans-o-hydroxy-p-methoxycinmic acid 12840861 COC1=CC(=C(C=C1)O)/C=C/C(=O)O COC1=CC(=C(C=C1)O)/C=C/C(=O)O 1 TCMID_I_26352 itcm_i_33097 33098 Bicyclo[3.1.1]heptan-3-one 12852568 C1C2CC1CC(=O)C2 C1C2CC1CC(=O)C2 0 TCMID_I_36569 itcm_i_33098 33099 trans-pinocarvyl,acetate 12858461 CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C 0 TCMID_I_28178 | TCMID_I_35941 itcm_i_33099 33100 anthragallol-1,3-dimethylether 12865589 COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OC 2 TCMID_I_1360 itcm_i_33100 33101 helicide 12896796 C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9302 itcm_i_33101 33102 kaempferol-3-o-sophoroside-7-o-β-glucopyra-noside 12960460 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 3 TCMID_I_12091 | TCMID_I_27391 itcm_i_33102 33103 8,8''-biskoenigine 12967046 CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C 6 TCMID_I_2480 itcm_i_33103 33104 laxiflorin m 12967179 CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O 0 TCMID_I_12585 itcm_i_33104 33105 3,4β-dihydro-15-dehydrolactucopicrin 12967200 CC1=C2[C@H]([C@@H](CC2=O)C=O)[C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 CC1=C2[C@H]([C@@H](CC2=O)C=O)[C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 1 TCMID_I_5584 itcm_i_33105 33106 haplotubine 12967204 C/C(=C\COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)/CCC(C(C)(C)O)O C/C(=C\COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)/CCC(C(C)(C)O)O 3 TCMID_I_9227 itcm_i_33106 33107 haplophytin a 12968471 CC1(C=CC2=C(O1)C3=C(C=CC=C3OC)NC2=O)C CC1(C=CC2=C(O1)C3=C(C=CC=C3OC)NC2=O)C 2 TCMID_I_9224 itcm_i_33107 33108 (r)-2,3-dihydro-7-demethylrobustigenin 12971610 COC1=CC(=C(C=C1[C@@H]2COC3=CC(=CC(=C3C2=O)O)O)OC)OC COC1=CC(=C(C=C1[C@@H]2COC3=CC(=CC(=C3C2=O)O)O)OC)OC 2 TCMID_I_5585 itcm_i_33108 33109 (r)-saclenone 12971611 CC1(C=CC2=C(C3=C(C=C2O1)OC[C@H](C3=O)C4=CC(=C(C=C4OC)OC)OC)O)C CC1(C=CC2=C(C3=C(C=C2O1)OC[C@H](C3=O)C4=CC(=C(C=C4OC)OC)OC)O)C 2 TCMID_I_19093 itcm_i_33109 33110 heliohoustine 12972112 CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O 0 TCMID_I_9305 itcm_i_33110 33111 arundanine 12972759 CN(C)CCC1=CNC2=C1C(=C(C=C2)O)N3C=C(C4=CC=CC=C43)CCN(C)C CN(C)CCC1=CNC2=C1C(=C(C=C2)O)N3C=C(C4=CC=CC=C43)CCN(C)C 4 TCMID_I_37309 itcm_i_33111 33112 amsonicacid 12972983 C[C@@]1([C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](CO1)C(=O)O)NC5=CC=CC=C45)O C[C@@]1([C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](CO1)C(=O)O)NC5=CC=CC=C45)O 2 TCMID_I_1088 itcm_i_33112 33113 spongiamine b 12988913 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(/C=C/CCCCCCCCCCCCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(/C=C/CCCCCCCCCCCCCCC)O)O 0 TCMID_I_20211 itcm_i_33113 33114 arundaphine 12990746 CN1CCC2=C(C1)NC3=C2C(=C(C=C3)O)N4C=C(C5=CC=CC=C54)CCN(C)C CN1CCC2=C(C1)NC3=C2C(=C(C=C3)O)N4C=C(C5=CC=CC=C54)CCN(C)C 4 TCMID_I_37311 | TCMID_I_37312 | TCMID_I_37313 itcm_i_33114 33115 cauliflorin b 12993003 COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC(=CC=C4)O COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC(=CC=C4)O 4 TCMID_I_3335 itcm_i_33115 33116 doryanine 12998814 CN1C=CC2=CC3=C(C=C2C1=O)OCO3 CN1C=CC2=CC3=C(C=C2C1=O)OCO3 2 TCMID_I_6572 itcm_i_33116 33117 teuflin 13071598 C[C@@H]1C[C@@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2 C[C@@H]1C[C@@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2 1 TCMID_I_21208 itcm_i_33117 33118 bisabolol oxide a 13092559 CC1=CC[C@H](CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C CC1=CC[C@H](CC1)[C@@]2(CC[C@@H](C(O2)(C)C)O)C 0 TCMID_I_2416 | TCMID_I_30664 itcm_i_33118 33119 benzyl d-2-methylbutyrate 13138888 CC[C@@H](C)C(=O)OCC1=CC=CC=C1 CC[C@@H](C)C(=O)OCC1=CC=CC=C1 1 TCMID_I_2295 itcm_i_33119 33120 excisanin b 13193213 CC(=O)O[C@H]1C[C@H]2[C@@]3([C@H](CCC([C@H]3C[C@H]([C@@]24[C@@H]([C@@H]1C(=C)C4=O)O)O)(C)C)O)C CC(=O)O[C@H]1C[C@H]2[C@@]3([C@H](CCC([C@H]3C[C@H]([C@@]24[C@@H]([C@@H]1C(=C)C4=O)O)O)(C)C)O)C 0 TCMID_I_7674 itcm_i_33120 33121 (+)-8,8'-epi-aristoligone 13228885 C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)OC)C C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)OC)C 2 TCMID_I_6829 | TCMID_I_6830 itcm_i_33121 33122 trichorabdal d 13241295 CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)O)C CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)O)C 0 TCMID_I_21550 itcm_i_33122 33123 trichorabdal f acetate 13314589 CC(=O)O[C@@H]1[C@@H]2[C@@](CCC[C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)(CO1)C CC(=O)O[C@@H]1[C@@H]2[C@@](CCC[C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)(CO1)C 0 TCMID_I_21553 itcm_i_33123 33124 trichorabdal g acetate 13314595 CC(=O)O[C@H]1CC[C@]2(COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)[C@H]5[C@@]1(CO[C@@H]5OC(=O)C)C CC(=O)O[C@H]1CC[C@]2(COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)[C@H]5[C@@]1(CO[C@@H]5OC(=O)C)C 0 TCMID_I_21555 itcm_i_33124 33125 7beta-hydroxy-dehydroabietic acid 13370053 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2O)(C)C(=O)O)C 1 TCMID_I_30149 | TCMID_I_30151 itcm_i_33125 33126 Butyl fructofuranoside 13386213 CCCCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO CCCCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO 0 TCMID_I_32618 MOL001947 itcm_i_33126 33127 vermicularin 13387679 CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O 2 TCMID_I_22386 itcm_i_33127 33128 (l)-threonicacid 13388528 CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.[Ca+2] CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.[Ca+2] 0 TCMID_I_21325 itcm_i_33128 33129 (?)-3-carboxy-1,1-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline 13406893 CC1(C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)O)C CC1(C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)O)C 1 TCMID_I_3169 itcm_i_33129 33130 rohitukine 13422573 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C 2 TCMID_I_32619 itcm_i_33130 33131 Diarylheptanoide glucoside E 13518126 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_36719 itcm_i_33131 33132 Diarylheptanoide glucoside F 13518128 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_36720 itcm_i_33132 33133 Diarylheptanoide glucoside G 13518130 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C 0 TCMID_I_36721 itcm_i_33133 33134 epicatechin-(2β→o→7,4β→6)-catechin 13556387 C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 TCMID_I_6854 itcm_i_33134 33135 shiromodiol diacetate 130695-59-9 13559439 C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C C/C/1=C\CC[C@]2([C@@H](O2)[C@@H]([C@@H]([C@H](C1)OC(=O)C)C(C)C)OC(=O)C)C 0 SMIT00778 TCMID_I_19822 itcm_i_33135 33136 soyasapogenol b monoglucuronide 13632905 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 TCMID_I_20101 MOL013327 itcm_i_33136 33137 (Z,Z)-9,15-Octadecadienoic acid methyl ester 13639290 CC/C=C\CCCC/C=C\CCCCCCCC(=O)OC CC/C=C\CCCC/C=C\CCCCCCCC(=O)OC 0 TCMID_I_42192 itcm_i_33137 33138 o-methylpisifericacid 13654835 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)OC CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)OC 1 TCMID_I_14672 itcm_i_33138 33139 epifriedelinol acetate 13688748 C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C 0 TCMID_I_6918 | TCMID_I_25799 itcm_i_33139 33140 (s)-coriolicacid 13723971 CCCCC[C@@H](/C=C/C=C/CCCCCCCC(=O)O)O CCCCC[C@@H](/C=C/C=C/CCCCCCCC(=O)O)O 0 TCMID_I_4056 itcm_i_33140 33141 methyl,[6]-paradol 13733135 CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_27818 itcm_i_33141 33142 (-)-paulownin 13747828 C1[C@H]2[C@@H](OC[C@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 C1[C@H]2[C@@H](OC[C@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 2 TCMID_I_32626 itcm_i_33142 33143 octopinicacid 13748388 C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O 0 SMIT19406 TCMID_I_15976 itcm_i_33143 33144 20(s)-tubotaiwine 13783720 CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC 1 TCMID_I_22076 | TCMID_I_35064 itcm_i_33144 33145 pisiferal 13785026 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O 1 TCMID_I_17472 itcm_i_33145 33146 feruloylcampesterol 13786591 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C 1 TCMID_I_39762 itcm_i_33146 33147 2,5-dihydroxyphenyl acetic acid methyl ester 13790504 COC(=O)CC1=C(C=CC(=C1)O)O COC(=O)CC1=C(C=CC(=C1)O)O 1 TCMID_I_41098 itcm_i_33147 33148 2-methoxy-1h-pyrrole 13795010 COC1=CC=CN1 COC1=CC=CN1 1 TCMID_I_28799 itcm_i_33148 33149 Cyclobutene-1-methanol 13815416 C1C=CC1CO C1C=CC1CO 0 TCMID_I_32627 itcm_i_33149 33150 glutinosin 13816768 C[C@@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C(CO)O C[C@@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C(CO)O 0 TCMID_I_8790 itcm_i_33150 33151 quadrangolide 13817981 C/C/1=C\CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C C/C/1=C\CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C 0 TCMID_I_18279 itcm_i_33151 33152 1-(1,5-dimethyl-4-hexenyl)-4-methyl-benzene 13818713 CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)OC CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)OC 1 TCMID_I_29948 itcm_i_33152 33153 (+)-isobicyclogermacrel 13818876 C/C/1=C\CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O C/C/1=C\CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O 0 TCMID_I_11250 | TCMID_I_11251 itcm_i_33153 33154 (+)-8,9-dihydrostepharine 13819281 COC1=C(C2=C3[C@@H](C[C@]24CCC(=O)C=C4)NCCC3=C1)OC COC1=C(C2=C3[C@@H](C[C@]24CCC(=O)C=C4)NCCC3=C1)OC 1 TCMID_I_5718 itcm_i_33154 33155 16-hydroxy ferruginol 13819746 C[C@H](CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O C[C@H](CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O 1 TCMID_I_10121 itcm_i_33155 33156 2-hydroxy-3,7-dimethoxyphenthrene 13831038 COC1=CC2=C(C=C1)C3=CC(=C(C=C3C=C2)O)OC COC1=CC2=C(C=C1)C3=CC(=C(C=C3C=C2)O)OC 3 TCMID_I_10033 itcm_i_33156 33157 isomarchantin c 13831039 C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O C1CC2=CC(=CC=C2)OC3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O 4 TCMID_I_11525 itcm_i_33157 33158 isoriccardin c 13831041 C1CC2=CC(=C(C=C2)C3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O)O C1CC2=CC(=C(C=C2)C3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O)O 4 TCMID_I_11678 itcm_i_33158 33159 gallocatechin-(4α→8)epicatechin 13831063 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 TCMID_I_8099 | TCMID_I_30997 itcm_i_33159 33160 prodelphinidin b1 13831065 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O 4 TCMID_I_17884 itcm_i_33160 33161 7-hydroxy-4-isopropyl-6-methyl coumarin 13831855 CC1=CC2=C(C=C1O)OC(=O)C=C2C(C)C CC1=CC2=C(C=C1O)OC(=O)C=C2C(C)C 2 TCMID_I_10262 itcm_i_33161 33162 4'-hydroxy-2'-methoxychalcone 13842401 COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=CC=C2 COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=CC=C2 2 TCMID_I_10393 itcm_i_33162 33163 wulign a2 13844292 C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)O)OC)C C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)O)OC)C 2 TCMID_I_22722 itcm_i_33163 33164 wulign a1 13844295 C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C 2 TCMID_I_22721 itcm_i_33164 33165 (+)-holostylone 13844297 C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)O)OC)C C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)O)OC)C 2 TCMID_I_9591 itcm_i_33165 33166 (?)-aristotetralone 13845955 C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC4=C(C=C3)OCO4)OC)OC)C C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC4=C(C=C3)OCO4)OC)OC)C 2 TCMID_I_1730 itcm_i_33166 33167 episappanol 13846650 C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O 2 TCMID_I_24645 itcm_i_33167 33168 himasecolone 13855300 CC1=CC(=C(C=C1)O)C(C)(C)CCCC(=O)C CC1=CC(=C(C=C1)O)C(C)(C)CCCC(=O)C 1 TCMID_I_32634 itcm_i_33168 33169 dia-aurantiamide acetate 13855374 CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 TCMID_I_26249 itcm_i_33169 33170 oxyterihanine 13855597 CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)O)OC CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)O)OC 4 TCMID_I_16466 itcm_i_33170 33171 crepidiaside A 13855728 CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_32635 itcm_i_33171 33172 sonchuside C 13855747 C[C@H]1[C@@H]2CC[C@]3(CC[C@@H](C(=C3[C@H]2OC1=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C C[C@H]1[C@@H]2CC[C@]3(CC[C@@H](C(=C3[C@H]2OC1=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 0 TCMID_I_36910 itcm_i_33172 33173 3β,19α-dihydroxyurs-12-en-24,28-dioicacid 13857523 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_6174 itcm_i_33173 33174 12-neohopene 13857695 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_15398 | TCMID_I_25425 itcm_i_33174 33175 alepterolicacid 13858188 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C 0 TCMID_I_886 | TCMID_I_25785 itcm_i_33175 33176 arsanin 13864723 C[C@H]1[C@@H]2CC[C@]3([C@@H](CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)O)C C[C@H]1[C@@H]2CC[C@]3([C@@H](CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)O)C 0 TCMID_I_35058 itcm_i_33176 33177 fragransin c-1 13870581 C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C 2 TCMID_I_27179 itcm_i_33177 33178 5,3'-dihydroxy-6,7,4'-trimethoxyflavanone 13871373 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O COC1=C(C=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O 2 TCMID_I_6159 itcm_i_33178 33179 3-isomangostin 13873655 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C 3 TCMID_I_11524 itcm_i_33179 33180 7,2-dihydroxy-3',4'-dimethoxyisoflavan 13873811 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC)O COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC)O 2 TCMID_I_25968 itcm_i_33180 33181 inflexanin a 13874229 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)C(=O)C4=C)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)C(=O)C4=C)O)C 0 TCMID_I_11037 itcm_i_33181 33182 kuhistanicaol g 13875695 CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@](C=C2)(C)O)OC(=O)C3=CC=C(C=C3)O)C)O CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@](C=C2)(C)O)OC(=O)C3=CC=C(C=C3)O)C)O 1 TCMID_I_12313 itcm_i_33182 33183 coetsoidin a(huang) 13876291 CC1([C@H]2C[C@H]([C@]34[C@H]([C@]25CC[C@]1(OC5)O)CC[C@H]([C@H]3O)C(=C)C4=O)O)C CC1([C@H]2C[C@H]([C@]34[C@H]([C@]25CC[C@]1(OC5)O)CC[C@H]([C@H]3O)C(=C)C4=O)O)C 0 TCMID_I_3898 itcm_i_33183 33184 3-o-β-d-xylopyranosyloleanolicacid 13878128 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O 0 TCMID_I_22823 | TCMID_I_36493 itcm_i_33184 33185 sativanone 13886678 COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC 2 TCMID_I_19378 itcm_i_33185 33186 pectolirigenin-7-o-beta-d-glucuronopyranoside 13889018 COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC 3 TCMID_I_30561 itcm_i_33186 33187 24β-ethylcholesta-5,9(11),22-trien-3β-ol 13889673 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 TCMID_I_7428 itcm_i_33187 33188 decaffeoylacteoside 13889681 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O 1 TCMID_I_4829 itcm_i_33188 33189 lycopadiene 13889926 C[C@H](CCCC(C)C)CCC[C@H](CCC/C(=C/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)/C)C C[C@H](CCCC(C)C)CCC[C@H](CCC/C(=C/CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)/C)C 0 TCMID_I_13194 itcm_i_33189 33190 (+)-2-northalrugosine 13890733 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC 4 TCMID_I_15795 itcm_i_33190 33191 Oliveridine 13891891 CN1CCC2=CC3=C(C4=C2[C@H]1[C@H](C5=C4C=CC(=C5)OC)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1[C@H](C5=C4C=CC(=C5)OC)O)OCO3 2 TCMID_I_32638 itcm_i_33191 33192 (?)-isopiline 13891896 COC1=C(C(=C2C3=CC=CC=C3C[C@@H]4C2=C1CCN4)O)OC COC1=C(C(=C2C3=CC=CC=C3C[C@@H]4C2=C1CCN4)O)OC 2 TCMID_I_11590 itcm_i_33192 33193 6,7-seco-angustilobine B 13891912 CN1CC[C@H]2C(=CCOC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C1 CN1CC[C@H]2C(=CCOC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C1 2 TCMID_I_41099 itcm_i_33193 33194 ochotensimine 13892208 CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)OC CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)OC 2 TCMID_I_15907 itcm_i_33194 33195 (-)-thujopsenone 13893399 C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C 0 TCMID_I_21338 itcm_i_33195 33196 icariside d1 13893575 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)(CO)O 1 TCMID_I_10947 | TCMID_I_29921 itcm_i_33196 33197 dihydrocumambrin A 13895575 CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C 0 TCMID_I_39739 itcm_i_33197 33198 dehydrofalcarinol 13895593 C=CCCCCC/C=C\CC#CC#C[C@@H](C=C)O C=CCCCCC/C=C\CC#CC#C[C@@H](C=C)O 0 SMIT01373 TCMID_I_4913 itcm_i_33198 33199 podoverin a 13911680 CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C 3 TCMID_I_17583 itcm_i_33199 33200 podoverin b 13914152 CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC(=C(C=C4)O)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC(=C(C=C4)O)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C 5 TCMID_I_17584 itcm_i_33200 33201 podoverin c 13914153 CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC=C(C=C4)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC=C(C=C4)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C 5 TCMID_I_17585 itcm_i_33201 33202 3-O-methyl ellagic acid 13915428 COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O 4 TCMID_I_34795 itcm_i_33202 33203 (?)-pinoresinol o-β-d-glucopyranoside 13916136 COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 TCMID_I_17402 | TCMID_I_31816 itcm_i_33203 33204 rossicaside A 13916145 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_32640 itcm_i_33204 33205 herbacetin 3,8,4'-trimethyl ether 13916278 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC 3 TCMID_I_9422 itcm_i_33205 33206 peroxyauraptenol 13917395 CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)OO CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)OO 2 TCMID_I_16956 itcm_i_33206 33207 Cis-dehydroosthol 13917397 CC(=C)/C=C\C1=C(C=CC2=C1OC(=O)C=C2)OC CC(=C)/C=C\C1=C(C=CC2=C1OC(=O)C=C2)OC 2 TCMID_I_39518 itcm_i_33207 33208 isomurralonginol acetate 13917402 CC(=C)C(COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)OC CC(=C)C(COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)OC 2 TCMID_I_11546 itcm_i_33208 33209 (s)-murpanidin 13917407 CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 TCMID_I_15094 | TCMID_I_25462 itcm_i_33209 33210 trans-osthenone 13917410 CC(=O)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC CC(=O)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC 2 TCMID_I_16249 itcm_i_33210 33211 dihydro-epi-deoxyarteannuin b 13918039 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@]23[C@H]1CCC(=C3)C)C C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@]23[C@H]1CCC(=C3)C)C 0 TCMID_I_5605 MOL007391 itcm_i_33211 33212 armexifolin 13918461 CC1=C2C3C(CCC2(C(CC1=O)O)C)C(=C)C(=O)O3 CC1=C2C3C(CCC2(C(CC1=O)O)C)C(=C)C(=O)O3 0 TCMID_I_26364 itcm_i_33212 33213 dehydromatricarin 13918464 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O3)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_26356 itcm_i_33213 33214 artanomaloide 13918475 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_1781 itcm_i_33214 33215 grasshopperketone 13922639 CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O 0 TCMID_I_8982 MOL004731 itcm_i_33215 33216 (+)-(4s,5s)-germacrone-4,5-epoxide 13922653 C/C/1=C/CC[C@]2([C@@H](O2)CC(=C(C)C)C(=O)C1)C C/C/1=C/CC[C@]2([C@@H](O2)CC(=C(C)C)C(=O)C1)C 0 TCMID_I_26330 | TCMID_I_41858 | TCMID_I_8347 itcm_i_33216 33217 5-hydroxymethyl-6-endo-(3'-methoxy-4'-hydroxyphenyl)-8-oxa-bicyclo[3.2.1]-oct-3-en-2-one 13939318 COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)O)O COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)O)O 2 TCMID_I_10488 itcm_i_33217 33218 (?)-nectandrin a 13939326 C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C 2 TCMID_I_15310 itcm_i_33218 33219 boeravinone c 13940641 CC1=C(C=C2C(=C1O)C(=O)C3(C(O2)COC4=C3C=CC=C4O)O)OC CC1=C(C=C2C(=C1O)C(=O)C3(C(O2)COC4=C3C=CC=C4O)O)OC 2 TCMID_I_2534 itcm_i_33219 33220 obovatin 13940733 CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C 2 TCMID_I_15878 itcm_i_33220 33221 calodenin a 13940754 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C3=C2OC(=C3C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C3=C2OC(=C3C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O)O 5 TCMID_I_2984 itcm_i_33221 33222 quercetin-3-o-(2-o-beta-d-glucopyranosyl)-beta-d-glucopyranoside 13942682 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_27973 itcm_i_33222 33223 cyclosieversigenin 13943286 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O 0 TCMID_I_23694 | TCMID_I_4475 itcm_i_33223 33224 kamebakaurin 13945489 CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C 0 TCMID_I_12119 itcm_i_33224 33225 kamebakaurinin 13945510 CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C 0 TCMID_I_12120 itcm_i_33225 33226 4-methoxy-2-(1-propenyl)-phenyl angelate 13962203 C/C=C/C1=C(C=CC(=C1)OC)OC(=O)/C(=C\C)/C C/C=C/C1=C(C=CC(=C1)OC)OC(=O)/C(=C\C)/C 1 TCMID_I_14072 itcm_i_33226 33227 (+)-4-methoxy-2-(3-methyloxiranyl)-phenyl angelate 13962205 C/C=C(\C)/C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C C/C=C(\C)/C(=O)OC1=C(C=C(C=C1)OC)C2C(O2)C 1 TCMID_I_14021 | TCMID_I_14023 itcm_i_33227 33228 1-o-feruloyl-β-glucose 13962928 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_7773 itcm_i_33228 33229 7-o-methylglabranin 13963771 COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O)OC COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O)OC 2 TCMID_I_14457 itcm_i_33229 33230 br-xanthone a 13964005 CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C 3 TCMID_I_2685 itcm_i_33230 33231 osbeckicacid 13965144 C1=C(OC(=C1)C(=O)O)[C@@H](C(=O)O)O C1=C(OC(=C1)C(=O)O)[C@@H](C(=O)O)O 1 TCMID_I_16239 itcm_i_33231 33232 protogenkwanin-4'-glucoside 13965750 COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 TCMID_I_17960 itcm_i_33232 33233 cleomiscosin d 13965876 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO 3 TCMID_I_3832 itcm_i_33233 33234 rosmanol 13966122 CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O 1 TCMID_I_32642 itcm_i_33234 33235 galdosol 13966127 CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O 1 TCMID_I_8089 itcm_i_33235 33236 11β,13-dihydroparthenolide 13966494 C[C@H]1[C@@H]2CC/C(=C/CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)/C C[C@H]1[C@@H]2CC/C(=C/CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)/C 0 TCMID_I_5688 itcm_i_33236 33237 cadi-1,,4-diene 13966509 C[C@H]1CC[C@H]([C@H]2C1=CCC(=C2)C)C(C)C C[C@H]1CC[C@H]([C@H]2C1=CCC(=C2)C)C(C)C 0 TCMID_I_27781 | TCMID_I_41505 itcm_i_33237 33238 2β-hydroxycoronopilin 13967192 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](CC3=O)O)O)C)OC(=O)C2=C C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](CC3=O)O)O)C)OC(=O)C2=C 0 TCMID_I_9935 itcm_i_33238 33239 regelidine 13968328 C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O 3 TCMID_I_18562 itcm_i_33239 33240 Isopimara-7,15-diene 13969536 C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C1)C=C C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C1)C=C 0 TCMID_I_41100 itcm_i_33240 33241 nezukol 13969544 C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C 0 TCMID_I_38533 itcm_i_33241 33242 22beta,24-dihydroxyolean-12-en-3-one 13969551 C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)O)C C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)O)C 0 TCMID_I_27075 itcm_i_33242 33243 pholidotin 13970951 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C 1 TCMID_I_17162 itcm_i_33243 33244 nobiline 13970974 CC(=CCOC1=C(C=C2C(=C1)N=C3C(=C2OC)C=CO3)OC)C CC(=CCOC1=C(C=C2C(=C1)N=C3C(=C2OC)C=CO3)OC)C 3 TCMID_I_15629 itcm_i_33244 33245 5,7,4'-trihydroxy-3,8-dimethoxyflavone 13983738 COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)O 3 TCMID_I_21695 itcm_i_33245 33246 niranthin 13989915 COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC 2 TCMID_I_15613 itcm_i_33246 33247 isoivaxillin 13992470 C[C@@H]1[C@H]2C[C@@H]3[C@](O3)(CC[C@H]4[C@](O4)(C[C@@H]2OC1=O)C)C C[C@@H]1[C@H]2C[C@@H]3[C@](O3)(CC[C@H]4[C@](O4)(C[C@@H]2OC1=O)C)C 0 TCMID_I_11465 itcm_i_33247 33248 polygonone 13993702 C[C@]12CCCC([C@@H]1CC(=O)C(=C2)C=O)(C)C C[C@]12CCCC([C@@H]1CC(=O)C(=C2)C=O)(C)C 0 TCMID_I_17635 itcm_i_33248 33249 1-hydroxy-pinoresinol-1-o-bata-d-glucoside 13995449 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O 2 TCMID_I_30129 itcm_i_33249 33250 o-12'-methyl ergocorninine 13996812 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC 2 TCMID_I_14404 itcm_i_33250 33251 o-12'-methyl-α-ergokryptine 13996814 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC 2 TCMID_I_14405 itcm_i_33251 33252 hypecorinine 13997263 CN1CCC2=CC3=C(C=C2C14C(=O)C5=C(CO4)C6=C(C=C5)OCO6)OCO3 CN1CCC2=CC3=C(C=C2C14C(=O)C5=C(CO4)C6=C(C=C5)OCO6)OCO3 2 TCMID_I_10878 itcm_i_33252 33253 alnusonol 14009033 C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O 2 TCMID_I_964 itcm_i_33253 33254 pakyonol 14016421 COC1=C2C=C(CCC3=CC(=CC=C3)OC4=C(C=C(CCC5=CC=C(O2)C=C5)C=C4)O)C=C1 COC1=C2C=C(CCC3=CC(=CC=C3)OC4=C(C=C(CCC5=CC=C(O2)C=C5)C=C4)O)C=C1 4 TCMID_I_39249 itcm_i_33254 33255 5 alpha-stigmast-9(11)-en-3 beta-ol 14017671 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C 0 TCMID_I_27386 itcm_i_33255 33256 boeravinone a 14018346 CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3OC)O CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3OC)O 3 TCMID_I_2532 itcm_i_33256 33257 boeravinone b 14018348 CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3O)O CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3O)O 3 TCMID_I_2533 itcm_i_33257 33258 blumealactone b 14021258 CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C 0 TCMID_I_2519 itcm_i_33258 33259 eudesmaafraglaucolide 14021352 CC(=O)OCC1=C2CC[C@]3([C@@H](C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)C)O)C CC(=O)OCC1=C2CC[C@]3([C@@H](C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)C)O)C 0 TCMID_I_26355 itcm_i_33259 33260 methyl(3-hydroxy-2-oxo-2,3-dihydroindol-3-yl)-acetate 14033762 COC(=O)CC1(C2=CC=CC=C2NC1=O)O COC(=O)CC1(C2=CC=CC=C2NC1=O)O 1 TCMID_I_41101 itcm_i_33260 33261 berkheyaradulen 14034017 CC1CCC2(C13CCCC3(C=C2C)C)C CC1CCC2(C13CCCC3(C=C2C)C)C 0 TCMID_I_32646 itcm_i_33261 33262 anticancer glycerol ester pmv70p691-117 14034127 C1=CC(=CC=C1/C=C/C(=O)OCC(O)COC(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1/C=C/C(=O)OCC(O)COC(=O)/C=C/C2=CC=C(C=C2)O)O 2 TCMID_I_1422 itcm_i_33262 33263 7-(5',6'-dihydroxy-3',7'-dimethylocta-2',7'-di-enyloxy)-coumarin 14034282 CC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC(=O)C3C(O3)(C)C CC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC(=O)C3C(O3)(C)C 2 TCMID_I_5857 itcm_i_33263 33264 6-methoxyeriodictyol 14034285 COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_29037 itcm_i_33264 33265 isomangiferolicacid 14034468 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C 0 TCMID_I_11522 | TCMID_I_31358 itcm_i_33265 33266 (?)-4'-o-methylenshicine 14034478 C[C@@H]1[C@@H](C(=O)C2=CC3=C(C=C2[C@H]1C4=CC(=C(C=C4)OC)OC)OCO3)C C[C@@H]1[C@@H](C(=O)C2=CC3=C(C=C2[C@H]1C4=CC(=C(C=C4)OC)OC)OCO3)C 2 TCMID_I_14386 itcm_i_33266 33267 crotodiol 14038210 C/C(=C\CO)/CC[C@H]1C(=C)C[C@@H]([C@@H]2[C@@]1(CCCC2(C)C)C)O C/C(=C\CO)/CC[C@H]1C(=C)C[C@@H]([C@@H]2[C@@]1(CCCC2(C)C)C)O 0 TCMID_I_4269 itcm_i_33267 33268 10s,l ls-Himachala-3(12),4diene 14038471 C[C@H]1CCCC(C2=CC(=C)CC[C@@H]12)(C)C C[C@H]1CCCC(C2=CC(=C)CC[C@@H]12)(C)C 0 TCMID_I_42400 itcm_i_33268 33269 betulafolienetetrol 14038545 CC(=CCC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)O)C CC(=CCC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)O)C 0 TCMID_I_2326 | TCMID_I_2327 itcm_i_33269 33270 piperolactam d 14039008 COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O 3 TCMID_I_17452 itcm_i_33270 33271 Sachaliside 14048613 C1=CC(=CC=C1/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_30172 itcm_i_33271 33272 4-methoxy-cinmyl-o-b-d-glucopyranoside 14048616 COC1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_30170 itcm_i_33272 33273 isochestanin 14057205 C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O 4 TCMID_I_11323 itcm_i_33273 33274 pterocarinin a 14057219 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](OC([C@H]3[C@H]2OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)CO C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](OC([C@H]3[C@H]2OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)CO 3 TCMID_I_27470 itcm_i_33274 33275 gibberellin,,a9-me 14057252 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O 0 TCMID_I_29318 itcm_i_33275 33276 yadanzioside,k 14060346 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_28115 itcm_i_33276 33277 cororidine hydroxyindolenine 14061706 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=CC=CC=C54)O)C(=O)OC 1 TCMID_I_32647 itcm_i_33277 33278 piceatannol4'-o-(6''-o-galloyl)β-d-glucopyranoside 14077412 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 TCMID_I_17266 itcm_i_33278 33279 haginin d 14077819 C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O C1C(=CC2=C(O1)C=C(C=C2)O)C3=C(C=C(C=C3)O)O 2 TCMID_I_9188 itcm_i_33279 33280 4-hydroxymethyl-3,5,5-trimethylcyclohex-3-enol 14077867 CC1=C(C(CC(C1)O)(C)C)CO CC1=C(C(CC(C1)O)(C)C)CO 0 TCMID_I_10523 itcm_i_33280 33281 schisandrone 14078177 C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)O)C C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)O)C 2 TCMID_I_19460 itcm_i_33281 33282 1α,2α,6β,8β,13-pentaacetoxy-9β-benzoyloxy-4β-hydroxy-β-dihydroagarofuran 14078468 CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C 1 TCMID_I_16804 itcm_i_33282 33283 bonducellin 14079439 COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3)O COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3)O 2 TCMID_I_38848 itcm_i_33283 33284 (s)-9-hydroxymegastigm-5-en-4-one 14086374 CC1=C(C(CCC1=O)(C)C)CC[C@H](C)O CC1=C(C(CCC1=O)(C)C)CC[C@H](C)O 0 TCMID_I_10372 itcm_i_33284 33285 murracarpin 14102500 CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O 2 TCMID_I_39515 itcm_i_33285 33286 arteanoflavone 14104188 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O 3 TCMID_I_1787 itcm_i_33286 33287 anwuweizicacid 14104879 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_1467 | TCMID_I_11226 itcm_i_33287 33288 pterosin m 14104894 CC1CC2=C(C1=O)C(=C(C(=C2O)C)CCO)C CC1CC2=C(C1=O)C(=C(C(=C2O)C)CCO)C 1 TCMID_I_18134 itcm_i_33288 33289 secologanoside dimethyl ester 14105070 COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C 0 TCMID_I_19610 itcm_i_33289 33290 β-acorenol 14105907 C[C@@H]1CC[C@H]([C@@]12CCC(=CC2)C)C(C)(C)O C[C@@H]1CC[C@H]([C@@]12CCC(=CC2)C)C(C)(C)O 0 TCMID_I_563 | TCMID_I_33885 | TCMID_I_26082 itcm_i_33290 33291 rabdosianin b 14106502 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C 0 TCMID_I_18473 itcm_i_33291 33292 isoobtusol 14108771 C[C@@]1(CC[C@@]2(C[C@@H]1Cl)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Br C[C@@]1(CC[C@@]2(C[C@@H]1Cl)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Br 0 TCMID_I_11567 itcm_i_33292 33293 ent-9-oxo-α-chamigrene 14108777 CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C 0 TCMID_I_16289 itcm_i_33293 33294 maoecrystal c 14109075 CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C 0 TCMID_I_13518 itcm_i_33294 33295 rhazimanine 14109838 C/C=C/1\CN2CCC3=C([C@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34 C/C=C/1\CN2CCC3=C([C@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34 2 TCMID_I_18737 itcm_i_33295 33296 1α,4α-dihydroxyeudesman-5α,6β,7α,11βh-12,6-olide 14110906 C[C@H]1[C@@H]2CC[C@]3([C@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)C C[C@H]1[C@@H]2CC[C@]3([C@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)C 0 TCMID_I_5890 itcm_i_33296 33297 2,4,6-trihydroxyacetophenone3-c-β-(2'-o-p-hydroxybenzoyl)-glucopyranoside 14132342 C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_21667 | TCMID_I_37397 itcm_i_33297 33298 1-O-vanilloyl-beta-D-glucose 14132344 COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_22319 | TCMID_I_26945 | TCMID_I_38962 itcm_i_33298 33299 saponin 1 14132364 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_19318 itcm_i_33299 33300 gravelliferone 14133589 CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C 2 TCMID_I_8987 | TCMID_I_8988 itcm_i_33300 33301 3-(1,1-dimethylallyl)-xanthyletin 14133592 CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)C 2 TCMID_I_6311 itcm_i_33301 33302 (2e,4 e,8z,11z)-2'-hydroxy-n-isobutyl-2,4,8,11-tetradecatetraemide 14135320 CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O 0 TCMID_I_10236 itcm_i_33302 33303 blumenol cglucoside 14135395 CC1=CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C CC1=CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_2522 | TCMID_I_2835 itcm_i_33303 33304 (3s,5s,6r,9r)-3-hydroxy-5,6-epoxy-β-ionol-9-o-β-glucopyranoside 14135399 CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 0 TCMID_I_10084 | TCMID_I_37690 itcm_i_33304 33305 ent-4(15)-eudesmene-1β,6α-diol 14137572 CC(C)[C@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O)O)C CC(C)[C@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1O)O)C 0 TCMID_I_7501 | TCMID_I_7504 itcm_i_33305 33306 (?)-cubebin 14137604 C1[C@H]([C@@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1[C@H]([C@@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 TCMID_I_4306 itcm_i_33306 33307 11β,13-dihydro-taraxinicacid-1'-o-β-d-glucopyranoside 14138152 C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_5723 itcm_i_33307 33308 2,6-dimethylheptal 14139288 CC(C)CCCC(C)C=O CC(C)CCCC(C)C=O 0 TCMID_I_26826 itcm_i_33308 33309 (?)-n-methylisopiline 14140118 CN1CCC2=C3C1CC4=CC=CC=C4C3=C(C(=C2OC)OC)O CN1CCC2=C3C1CC4=CC=CC=C4C3=C(C(=C2OC)OC)O 2 TCMID_I_14527 itcm_i_33309 33310 (?)-o-methyl-n-norlirinine 14140121 COC1=C(C(=C2C3=CC=CC=C3C[C@@H]4C2=C1CCN4)OC)OC COC1=C(C(=C2C3=CC=CC=C3C[C@@H]4C2=C1CCN4)OC)OC 2 TCMID_I_14618 itcm_i_33310 33311 (2s),3',4'-dihydroxy-7-methoxy flavan 14157886 COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)O)O)C=C1 COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)O)O)C=C1 2 TCMID_I_5977 itcm_i_33311 33312 (2s)-4',7-dihydroxy-3'-methoxyflavan 14157887 COC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O COC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O 2 TCMID_I_5978 itcm_i_33312 33313 loureirinc 14157896 COC1=C(C=CC(=C1)O)CCC(=O)C2=CC=C(C=C2)O COC1=C(C=CC(=C1)O)CCC(=O)C2=CC=C(C=C2)O 2 TCMID_I_13006 itcm_i_33313 33314 dihydro-actinidiolide 14158699 C[C@@]12CC(=O)CC(C1=CC(=O)O2)(C)C C[C@@]12CC(=O)CC(C1=CC(=O)O2)(C)C 0 TCMID_I_32654 itcm_i_33314 33315 (+ )-wikstromol 14159539 COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O 2 TCMID_I_32655 itcm_i_33315 33316 2',3'-dihydroxy-4',6'-dimethoxychalcone 14159747 COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)O)OC COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)O)OC 2 TCMID_I_5819 itcm_i_33316 33317 (3r,6r,7 e,9r)-3,9-dihydroxy-4,7-megastigma-diene 14159755 CC1=C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O 0 TCMID_I_5955 itcm_i_33317 33318 pycnosanguin 14160623 CN(C)C1=C(C=C2C(=C1C(=O)OC)NC3=C(C=CC=C3O2)C(=O)OC)OC CN(C)C1=C(C=C2C(=C1C(=O)OC)NC3=C(C=CC=C3O2)C(=O)OC)OC 2 TCMID_I_18217 itcm_i_33318 33319 momordin 14162549 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 TCMID_I_32273 itcm_i_33319 33320 jacquinelin 14163574 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C 0 TCMID_I_36903 itcm_i_33320 33321 Δ6-dehydroferruginol 14165048 CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)O 1 TCMID_I_4915 | TCMID_I_25947 itcm_i_33321 33322 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-1-oxobutan-2-yl-acetate 14184382 COC1=C(C2=C(C=C1)C=CC(=O)O2)CC=O COC1=C(C2=C(C=C1)C=CC(=O)O2)CC=O 2 TCMID_I_39514 itcm_i_33322 33323 micropubescin 14185882 CC(=C)CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC CC(=C)CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC 2 TCMID_I_14837 itcm_i_33323 33324 limocitrin-β-d-glucoside 14186856 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O 3 TCMID_I_12833 itcm_i_33324 33325 limocitrin 3,7-di-o-beta-d-glucopyranoside 14186858 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_26639 itcm_i_33325 33326 2', 4'- dihydroxy- 6'- methoxy- 3'- methylchalcone 14188385 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O)C CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=CC=C2)O)C 2 TCMID_I_42419 itcm_i_33326 33327 guaia-6,9-diene 14190790 C[C@H]1CC[C@@H]2[C@H]1C=C(CC=C2C)C(C)C C[C@H]1CC[C@@H]2[C@H]1C=C(CC=C2C)C(C)C 0 TCMID_I_26556 itcm_i_33327 33328 alstonisine 14191522 CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C 1 TCMID_I_1003 itcm_i_33328 33329 α-carotene-5,6-epoxide 14192315 CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C 0 TCMID_I_3213 itcm_i_33329 33330 epivogeloside 14192590 CO[C@@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CO[C@@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 TCMID_I_7039 itcm_i_33330 33331 liangshanin b 14193399 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C 0 TCMID_I_12734 | TCMID_I_12735 | TCMID_I_8515 itcm_i_33331 33332 lophanthoidin b 14193972 CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC(=O)C)O)(C)C)C)O CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC(=O)C)O)(C)C)C)O 0 TCMID_I_12988 itcm_i_33332 33333 lophanthoidin e 14193978 CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2O)O)(C)C)C)O CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2O)O)(C)C)C)O 0 TCMID_I_12991 itcm_i_33333 33334 lophanthoidin f 14193979 CCO[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)COC(=O)C)O)C)O CCO[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)COC(=O)C)O)C)O 0 TCMID_I_12992 itcm_i_33334 33335 ganoderenicacid h 14193983 CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 TCMID_I_8162 itcm_i_33335 33336 oleanoic,acid 14208454 C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C 0 TCMID_I_28720 MOL001447 itcm_i_33336 33337 broussonin e 14213544 COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)OC)O)O COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)OC)O)O 2 TCMID_I_2650 itcm_i_33337 33338 6-formylumbelliferone 14213968 C1=CC(=O)OC2=CC(=C(C=C21)C=O)O C1=CC(=O)OC2=CC(=C(C=C21)C=O)O 2 TCMID_I_7912 itcm_i_33338 33339 dihydroosthenon 14213969 CC(=O)CCC1=C(C=CC2=C1OC(=O)C=C2)OC CC(=O)CCC1=C(C=CC2=C1OC(=O)C=C2)OC 2 TCMID_I_5685 itcm_i_33339 33340 trans-grandmarin isovalerate 14213973 CC(C)CC(=O)OC1C(C2=C3C(=C(C=C2OC1(C)C)OC)C=CC(=O)O3)O CC(C)CC(=O)OC1C(C2=C3C(=C(C=C2OC1(C)C)OC)C=CC(=O)O3)O 2 TCMID_I_8980 itcm_i_33340 33341 gelsevirine 14217344 CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C 1 TCMID_I_31013 itcm_i_33341 33342 (2s)-abyssinone ii 14218027 CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C 2 TCMID_I_51 | TCMID_I_12766 itcm_i_33342 33343 1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol 14219281 CC1C2=C(CCN1C)C3=C(N2)C=C(C=C3)O CC1C2=C(CCN1C)C3=C(N2)C=C(C=C3)O 2 TCMID_I_14743 itcm_i_33343 33344 tanparthin-α-peroxide 14219462 C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14C=C[C@]3(OO4)C)OC(=O)C2=C)O C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14C=C[C@]3(OO4)C)OC(=O)C2=C)O 0 TCMID_I_20661 itcm_i_33344 33345 alkylresorcinol c 14235913 CCCCC/C=C\C/C=C\CCCCCCCC1=CC(=CC(=C1)O)O CCCCC/C=C\C/C=C\CCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_912 itcm_i_33345 33346 bavachin 14236566 CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C 2 TCMID_I_2172 itcm_i_33346 33347 withacoagin 14236709 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C 0 TCMID_I_22682 itcm_i_33347 33348 imbricasin A 14237636 COC1=C(C=C2CCC3=C4C2=C1COC4=CC(=C3)O)O COC1=C(C=C2CCC3=C4C2=C1COC4=CC(=C3)O)O 2 TCMID_I_36598 itcm_i_33348 33349 Epicatechin(4β- 6)- epicatechin(4β- 8)- catechin 14237657 C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O 6 TCMID_I_38750 itcm_i_33349 33350 lupinisoflavoneg 14237661 CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(CC(O4)C(C)(C)O)C(=C3C2=O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(CC(O4)C(C)(C)O)C(=C3C2=O)O)O)C 3 TCMID_I_13098 itcm_i_33350 33351 lupinisol a 14237668 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC(C(=C)C)O)O)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC(C(=C)C)O)O)O)C 3 TCMID_I_13099 itcm_i_33351 33352 24,24-dimethyl-5α-cholesta-8-en-3β-ol 14238615 C[C@H](CCC(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCC(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_6330 | TCMID_I_25840 itcm_i_33352 33353 securinol b 14239494 C1CCN2C(C1)C34CC2C(CC3=CC(=O)O4)O C1CCN2C(C1)C34CC2C(CC3=CC(=O)O4)O 0 TCMID_I_19626 itcm_i_33353 33354 shizukafuranol 14239916 CC1=COC2=C1C[C@@H]3[C@@](C2)(CCC[C@@]3(C)O)C CC1=COC2=C1C[C@@H]3[C@@](C2)(CCC[C@@]3(C)O)C 1 TCMID_I_19825 itcm_i_33354 33355 gerontoxanthone b 14259057 CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C 3 TCMID_I_8354 itcm_i_33355 33356 p-menth-4-en-1,2-diol 14262893 CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O 0 TCMID_I_29478 itcm_i_33356 33357 junceellolide c 14264091 C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](CC[C@]34CO4)OC(=O)C)([C@H](/C=C/C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](CC[C@]34CO4)OC(=O)C)([C@H](/C=C/C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_11942 itcm_i_33357 33358 undecenyl phenthrene 14280045 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCC=C C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCC=C 1 TCMID_I_22207 itcm_i_33358 33359 clusiaphenone b 14282626 CC(=CCC1=C(C(=C(C(=C1O)C(=O)C2=CC=CC=C2)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C(C(=C1O)C(=O)C2=CC=CC=C2)O)CC=C(C)C)O)C 2 TCMID_I_3850 itcm_i_33359 33360 1-[2',4'-dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]phenylethanone 14282777 CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C 1 TCMID_I_5851 itcm_i_33360 33361 magnolol diacetate 14282782 CC(=O)OC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)OC(=O)C CC(=O)OC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)OC(=O)C 2 TCMID_I_26964 itcm_i_33361 33362 occidentalol i 14285097 CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)OC 4 TCMID_I_15904 itcm_i_33362 33363 occidentalol ii 14285099 CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O CC1(CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)C1)O)C4=C5CC(CC(=O)C5=C(C6=C4C=C(C=C6O)OC)O)(C)O)O 4 TCMID_I_15905 itcm_i_33363 33364 (24z)-26-hydroxy-3-oxo-7,24-tirucalladien-21-al 14286753 C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO 0 TCMID_I_10583 itcm_i_33364 33365 (24z)-3β,27-dihydroxy-7,24-tirucalladien-21-al 14286763 C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)/CO C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)/CO 0 TCMID_I_6151 itcm_i_33365 33366 3,11-dioxo-olean-12-ene 14287354 C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C 0 TCMID_I_6474 | TCMID_I_6476 itcm_i_33366 33367 (+)-(1s,4s,5s,10s)-germacrone-1(10)-4-diepoxide 14287394 CC(=C1C[C@H]2[C@@](O2)(CC[C@H]3[C@@](O3)(CC1=O)C)C)C CC(=C1C[C@H]2[C@@](O2)(CC[C@H]3[C@@](O3)(CC1=O)C)C)C 0 TCMID_I_26331 itcm_i_33367 33368 bisacurone B 14287395 CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O 0 TCMID_I_36732 itcm_i_33368 33369 (z)-7-octadecen-9-ynoicacid 14309405 CCCCCCCCC#C/C=C\CCCCCC(=O)O CCCCCCCCC#C/C=C\CCCCCC(=O)O 0 TCMID_I_15948 itcm_i_33369 33370 (4-hydroxyphenyl)-ethyl-6-o-(e)-caffeoyl-beta-d-glucopyranoside 14311190 C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O 2 TCMID_I_29191 | TCMID_I_36404 itcm_i_33370 33371 4α,10α-aromadendranediol 14312736 C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O 0 TCMID_I_1759 itcm_i_33371 33372 31-norcycloartanyl acetate 14312806 C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCCC(C)C)C C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCCC(C)C)C 0 TCMID_I_15721 itcm_i_33372 33373 (24r)-cycloart-25-en-3beta,24-diol 14313591 C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_29664 itcm_i_33373 33374 ajugamarin b2 14314156 CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C 0 TCMID_I_803 MOL007754 itcm_i_33374 33375 (24s)-cycloartane-3beta,24,25-triol 14314549 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 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CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O 4 TCMID_I_12387 itcm_i_33380 33381 kuwanol a 14334319 CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O 4 TCMID_I_12373 itcm_i_33381 33382 sanggenon q 14334681 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=O)C(C5=O)(CC=C(C)C)C6=C(C=C(C=C6)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=O)C(C5=O)(CC=C(C)C)C6=C(C=C(C=C6)O)O)O 4 TCMID_I_19257 itcm_i_33382 33383 jacoumaricacid 14335960 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 1 TCMID_I_11807 | TCMID_I_27941 itcm_i_33383 33384 lactinolide 14336593 C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O 0 TCMID_I_34465 itcm_i_33384 33385 2,6,10-Trimethylundecan-2,9-dien-4-one 14339650 CC(CCC=C(C)C)CC(=O)C=C(C)C CC(CCC=C(C)C)CC(=O)C=C(C)C 0 TCMID_I_42050 itcm_i_33385 33386 5-hydroxy-7, 8, 4′-trimethoxyflavone 14353376 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC 3 TCMID_I_41103 MOL012248 itcm_i_33386 33387 artacitine 14355494 CN1CCC2=CC(=C(C3=C4C(=CC1=C23)CC[C@@H](C4=O)O)OC)OC CN1CCC2=CC(=C(C3=C4C(=CC1=C23)CC[C@@H](C4=O)O)OC)OC 2 TCMID_I_1780 itcm_i_33387 33388 7,4'-dimethoxy-3'-hydroxyflavone 14372618 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)O 3 TCMID_I_6239 itcm_i_33388 33389 kaempferol-3-o-(2'',6''-di-o-(e)-p-coumaroyl-β-d-glucopyranoside) 14375765 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O 5 TCMID_I_12035 itcm_i_33389 33390 anisocoumarin,h 14376449 CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C 2 TCMID_I_27992 | TCMID_I_32659 itcm_i_33390 33391 umbrosianin 14378399 C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(C[C@H]([C@@H]2O)O)(C)C)O)C(=O)C4=C)O C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(C[C@H]([C@@H]2O)O)(C)C)O)C(=O)C4=C)O 0 TCMID_I_22184 itcm_i_33391 33392 umbrosin a 14378401 C[C@@]12C[C@@H](CC([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C)O C[C@@]12C[C@@H](CC([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C)O 0 TCMID_I_22185 itcm_i_33392 33393 rabdoumbrosanin 14378403 C[C@@]12CCCC([C@H]1C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)O)(C)C C[C@@]12CCCC([C@H]1C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)O)(C)C 0 TCMID_I_18494 itcm_i_33393 33394 trichorabdal e 14395554 CC(=O)OC1CCC2(COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C5C1(COC5O)C CC(=O)OC1CCC2(COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C5C1(COC5O)C 0 TCMID_I_21551 itcm_i_33394 33395 6-o-z-feruloylajugol 14396652 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O 1 TCMID_I_7769 | TCMID_I_35182 itcm_i_33395 33396 6-o-p-coumaroylajugol 14396655 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O 1 TCMID_I_4144 itcm_i_33396 33397 coetsoidin f 14396787 CC1([C@H](CC[C@]23[C@@H]1[C@@H]([C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@H]3O)O)O)C CC1([C@H](CC[C@]23[C@@H]1[C@@H]([C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@H]3O)O)O)C 0 TCMID_I_3904 | TCMID_I_3905 itcm_i_33397 33398 24-hydroxy-3-oxo-olean-12-en-28-oic acid 14396856 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_27118 itcm_i_33398 33399 gerontoxanthone g 14412268 CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)O)O)(C)C CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)O)O)(C)C 3 TCMID_I_8356 itcm_i_33399 33400 gerontoxanthone i 14412270 CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C 3 TCMID_I_8358 itcm_i_33400 33401 3,5,3′- tri- Omethylflavellagic acid 14412544 COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O 4 TCMID_I_41520 itcm_i_33401 33402 multifidol glucoside 14412552 CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 TCMID_I_15055 itcm_i_33402 33403 crocinervolide 14413477 CC1(CCC(=O)O1)/C=C/CC(C)(C=C)O CC1(CCC(=O)O1)/C=C/CC(C)(C=C)O 0 TCMID_I_32660 itcm_i_33403 33404 trans-6β-acetoxy-3α-(cinmoyloxy)tropane 14413726 CC(=O)O[C@H]1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(=O)/C=C/C3=CC=CC=C3 CC(=O)O[C@H]1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(=O)/C=C/C3=CC=CC=C3 1 TCMID_I_142 itcm_i_33404 33405 3β-angeloyloxyeremophil-7,11-dien-14β,6α-olide 14414462 C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2CC3=C([C@H]4[C@@]2([C@H]1C(=O)O4)C)C(=CO3)C C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2CC3=C([C@H]4[C@@]2([C@H]1C(=O)O4)C)C(=CO3)C 1 TCMID_I_1220 itcm_i_33405 33406 dihydroconiferin 14427336 COC1=C(C=CC(=C1)CCCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)CCCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_34766 itcm_i_33406 33407 (?)-centrolobol 14427393 C1=CC(=CC=C1CCCC[C@@H](CCC2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CCCC[C@@H](CCC2=CC=C(C=C2)O)O)O 2 TCMID_I_3399 itcm_i_33407 33408 noricarliin 14427423 CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O 3 TCMID_I_23987 MOL002655 itcm_i_33408 33409 platydiol 14431885 CC1(C2C[C@H](C1([C@H](C2)O)C)O)C CC1(C2C[C@H](C1([C@H](C2)O)C)O)C 0 TCMID_I_32661 itcm_i_33409 33410 methoxy-[6]-gingerol 14440533 CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)OC CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)OC 1 TCMID_I_28631 | TCMID_I_28702 | TCMID_I_30556 itcm_i_33410 33411 [8]-gingerdione 14440537 CCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_29716 MOL006130 itcm_i_33411 33412 22-oxo-20-hydroxyecdysone 14442966 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)O 0 TCMID_I_16339 itcm_i_33412 33413 26-nor-8-oxo-α-onocerin 14447050 C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=O)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O 0 TCMID_I_15777 itcm_i_33413 33414 11-methoxycanthin-6-one 14463028 COC1=CC=CC2=C1C3=C4N2C(=O)C=CC4=NC=C3 COC1=CC=CC2=C1C3=C4N2C(=O)C=CC4=NC=C3 4 TCMID_I_28156 itcm_i_33414 33415 kuhistanicaol e 14466075 CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@H]1O)C)OC(=O)C3=CC(=C(C=C3)O)OC CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@H]1O)C)OC(=O)C3=CC(=C(C=C3)O)OC 1 TCMID_I_12311 itcm_i_33415 33416 8α-acetoxyarglabin 14466131 CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4 CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4 0 TCMID_I_124 itcm_i_33416 33417 hiyodorilactone c 14466220 C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C 0 TCMID_I_9571 itcm_i_33417 33418 rabdoserrin b 14466844 CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)O)C CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)O)C 0 TCMID_I_18470 itcm_i_33418 33419 plumbaside a 14482771 CC1=CC(=C2C(=C1O)C=CC=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=CC(=C2C(=C1O)C=CC=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_17555 itcm_i_33419 33420 betulalbuside a 14484636 C/C(=C\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C/C(=C\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_2329 itcm_i_33420 33421 fercomin 14486243 CC1=C[C@H]([C@]2(C(=O)C[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC CC1=C[C@H]([C@]2(C(=O)C[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC 1 TCMID_I_7755 itcm_i_33421 33422 obscurinine 14487544 CC1=CC(=O)[C@]/23CCCN(CC/C=C2/C(=O)C[C@@H]3C1)C CC1=CC(=O)[C@]/23CCCN(CC/C=C2/C(=O)C[C@@H]3C1)C 0 TCMID_I_38589 itcm_i_33422 33423 15-hydroxy-dehydroabietic acid 14487943 C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O 1 TCMID_I_30158 | TCMID_I_32662 | TCMID_I_34167 itcm_i_33423 33424 abrusoside c 14488060 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C 0 TCMID_I_33 itcm_i_33424 33425 morusignins B 14492422 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)C 3 TCMID_I_38374 | TCMID_I_38440 itcm_i_33425 33426 ginkgolide,m 14511081 CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=CC(=O)N=C3)O)C CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=CC(=O)N=C3)O)C 2 TCMID_I_29021 itcm_i_33426 33427 oolonghomobisflavan a 14520989 C1C(C(OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1C(C(OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 TCMID_I_16114 itcm_i_33427 33428 oolonghomobisflavan b 14520995 C1C(C(OC2=C1C(=CC(=C2CC3=C(C4=C(C=C3O)OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1C(C(OC2=C1C(=CC(=C2CC3=C(C4=C(C=C3O)OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 TCMID_I_16115 itcm_i_33428 33429 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)-methyl]-1,4-butanediol 14521033 COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)CO COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)CO 2 TCMID_I_26581 itcm_i_33429 33430 nudiposide 14521040 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O 2 TCMID_I_15855 itcm_i_33430 33431 ventiloquinone i 14523293 CC1CC2=CC3=C(C(=C2C(O1)C)O)C(=O)C(=O)C(=C3O)OC CC1CC2=CC3=C(C(=C2C(O1)C)O)C(=O)C(=O)C(=C3O)OC 1 TCMID_I_22362 itcm_i_33431 33432 3,4-dihydroxypipecolic acid 14523449 C1CNC(C(C1O)O)C(=O)O C1CNC(C(C1O)O)C(=O)O 0 TCMID_I_41104 itcm_i_33432 33433 8-o-primeverosylbellidifolin 14524491 COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O 3 TCMID_I_17840 itcm_i_33433 33434 phaseicacid 14525182 C/C(=C\C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O C/C(=C\C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O 0 TCMID_I_17031 itcm_i_33434 33435 aristololactam B II 14526428 COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC 3 TCMID_I_35615 | TCMID_I_35616 itcm_i_33435 33436 thujopsan-7β-ol 14527040 C[C@]12CCCC([C@]13C[C@@H]3[C@@](CC2=O)(C)O)(C)C C[C@]12CCCC([C@]13C[C@@H]3[C@@](CC2=O)(C)O)(C)C 0 TCMID_I_21336 itcm_i_33436 33437 tessaricacid 14527134 C[C@H]1CC(=O)C=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C C[C@H]1CC(=O)C=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C 0 TCMID_I_21005 itcm_i_33437 33438 manshurolide 14527198 C/C/1=C\CCC2=C[C@H](C/C(=C/CC1)/C)OC2=O C/C/1=C\CCC2=C[C@H](C/C(=C/CC1)/C)OC2=O 0 TCMID_I_13505 itcm_i_33438 33439 1,2,3,7-tetramethoxyxanthone 14528828 COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC 3 TCMID_I_21174 | TCMID_I_28918 itcm_i_33439 33440 kuwanol c 14539879 CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C 2 TCMID_I_12374 itcm_i_33440 33441 kuwanol d 14539881 CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2)O)O)/C)C CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)/C=C/C(=O)C2=C(C=C(C=C2)O)O)/C)C 2 TCMID_I_12375 itcm_i_33441 33442 moracin p 14539884 CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C 3 TCMID_I_27083 itcm_i_33442 33443 diplacone 14539948 CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C 2 TCMID_I_37834 itcm_i_33443 33444 (2r,3r)-lespedezaflavanone c 14542252 CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 2 TCMID_I_12675 itcm_i_33444 33445 broussoflavonol d 14542432 CC(=CCC1=C2C=CC(OC2=C(C=C1C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)(C)C)C CC(=CCC1=C2C=CC(OC2=C(C=C1C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)(C)C)C 3 TCMID_I_2634 itcm_i_33445 33446 neoprocurcumenol 14543200 CC1=C2CC[C@]([C@H]2CC(=C(C)C)C(=O)C1)(C)O CC1=C2CC[C@]([C@H]2CC(=C(C)C)C(=O)C1)(C)O 0 TCMID_I_29236 MOL004288 itcm_i_33446 33447 curcumadione 14543212 CC1CC(=O)C(=C(C)C)CC=C1CCC(=O)C CC1CC(=O)C(=C(C)C)CC=C1CCC(=O)C 0 TCMID_I_4388 itcm_i_33447 33448 8-heptadecel 14543489 CCCCCCCC/C=C/CCCCCCC=O CCCCCCCC/C=C/CCCCCCC=O 0 TCMID_I_9383 itcm_i_33448 33449 artonin a 14557102 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C 3 TCMID_I_1821 itcm_i_33449 33450 lasiodiplodin 14562696 C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1 C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1 1 TCMID_I_32666 itcm_i_33450 33451 rabdokunmin b 14563760 C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)C)CO C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)C)CO 0 TCMID_I_18456 itcm_i_33451 33452 amethystol 14563770 C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C=O C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C=O 0 TCMID_I_1038 itcm_i_33452 33453 porellapinguisanolide 14563790 C[C@@H]1[C@H](C[C@@]2([C@]1([C@@H]3OC(=O)[C@]([C@H]2C)(O3)CC=O)C)C)O C[C@@H]1[C@H](C[C@@]2([C@]1([C@@H]3OC(=O)[C@]([C@H]2C)(O3)CC=O)C)C)O 0 TCMID_I_17707 itcm_i_33453 33454 hop-16-ene 14564459 CC(C)[C@H]1CC[C@]2(C1=CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)[C@H]1CC[C@]2(C1=CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_9636 itcm_i_33454 33455 2-oxoneomajucin 14564520 C[C@@H]1C(=O)C[C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O C[C@@H]1C(=O)C[C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O 0 TCMID_I_16384 itcm_i_33455 33456 salacin 14565317 CCC(=O)CC[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O CCC(=O)CC[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O 1 TCMID_I_19161 itcm_i_33456 33457 pygmaeocin b 14565522 CC(C)C1=CC2=C(C3=CC(=O)CC([C@]3(C=C2)C)(C)C)C(=O)C1=O CC(C)C1=CC2=C(C3=CC(=O)CC([C@]3(C=C2)C)(C)C)C(=O)C1=O 0 TCMID_I_18219 itcm_i_33457 33458 ulexone a 14583600 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C 3 TCMID_I_22173 itcm_i_33458 33459 pisiferin 14587207 CC(C)C1=C(C=C2CC3=CCCC([C@@H]3CCC2=C1)(C)C)O CC(C)C1=C(C=C2CC3=CCCC([C@@H]3CCC2=C1)(C)C)O 1 TCMID_I_17476 itcm_i_33459 33460 isolongirabdiol 14589202 C[C@@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO C[C@@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO 0 TCMID_I_11508 itcm_i_33460 33461 goreishic,acid,ii 14589764 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@H]5C)O)O)C)C)C2=C1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@H]5C)O)O)C)C)C2=C1C)C)C(=O)O 0 TCMID_I_27753 | TCMID_I_30391 itcm_i_33461 33462 24,25-dihydrowithanolide a 14605185 C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O 0 TCMID_I_5739 itcm_i_33462 33463 hyptadienic acid 14605533 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_39381 itcm_i_33463 33464 annuionone d 14605579 CC(=O)/C=C/[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C CC(=O)/C=C/[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C 0 TCMID_I_1335 itcm_i_33464 33465 (3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one 14605580 CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C 0 TCMID_I_7122 | TCMID_I_41366 | TCMID_I_42840 itcm_i_33465 33466 cadinenol 14606293 C[C@@H]1CC[C@H]([C@H]2[C@H]1CCC(=C2)C=O)C(C)C C[C@@H]1CC[C@H]([C@H]2[C@H]1CCC(=C2)C=O)C(C)C 0 TCMID_I_39924 itcm_i_33466 33467 1,7-bis(4-hydroxyphenyl)-3-heptanone 14608480 C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)O)O C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)O)O 2 TCMID_I_26334 itcm_i_33467 33468 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-3,11-dioxaphtho[2,1-e]azulene-10,12-dione 14609845 CC1COC2=C1C(=O)OC(=O)C3=C2C=CC4=C3CCCC4(C)C CC1COC2=C1C(=O)OC(=O)C3=C2C=CC4=C3CCCC4(C)C 2 TCMID_I_33947 itcm_i_33468 33469 tuberosin 14630495 CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C 2 SMIT18098 TCMID_I_22064 itcm_i_33469 33470 lapathinol 14630594 COC1=C2C(=C(C3=C1OCO3)O)C(C(CO2)C4=CC=CC=C4)O COC1=C2C(=C(C3=C1OCO3)O)C(C(CO2)C4=CC=CC=C4)O 2 TCMID_I_12499 itcm_i_33470 33471 valafolone 14630598 CC(C)CC(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC CC(C)CC(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC 2 TCMID_I_22293 itcm_i_33471 33472 5-hydroxy-7,2',3',4',5 '-pentamethoxyflavone 14630682 COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C=C3OC)OC)O)OC COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C=C3OC)OC)O)OC 3 TCMID_I_10596 itcm_i_33472 33473 2, 6, 10-trimethyl-dodecane 14631400 CC[C@H](C)CCC[C@H](C)CCCC(C)C CC[C@H](C)CCC[C@H](C)CCCC(C)C 0 TCMID_I_43058 itcm_i_33473 33474 alpha-turmerone 14632996 CC1=CCC(C=C1)C(C)CC(=O)C=C(C)C CC1=CCC(C=C1)C(C)CC(=O)C=C(C)C 0 TCMID_I_29232 | TCMID_I_36743 itcm_i_33474 33475 6β-angeloyloxy-10β-hydroxy-8α-methoxyere-mophil-7(11)-en-12,8β-olide 14633025 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C[C@@]3(C(=C(C(=O)O3)C)C[C@@]2([C@H]1C)C)OC)O C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C[C@@]3(C(=C(C(=O)O3)C)C[C@@]2([C@H]1C)C)OC)O 0 TCMID_I_1228 itcm_i_33475 33476 1β-hydroxycosticacid 14633051 C[C@@]12CC[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O C[C@@]12CC[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)O 0 TCMID_I_9938 itcm_i_33476 33477 2-methoxy-6-prenyl-1,4-benzoquinone 14636492 CC(=CCC1=CC(=O)C=C(C1=O)OC)C CC(=CCC1=CC(=O)C=C(C1=O)OC)C 0 TCMID_I_14069 itcm_i_33477 33478 Hexyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside 14655096 CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_43233 MOL008403 itcm_i_33478 33479 3''-hydroxy-4-epi-larreatricin 14681580 C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C 2 TCMID_I_10076 itcm_i_33479 33480 (7R, 8S, 7′R, 8′S)-4, 9, 4′, 9′-tetrahydroxy-3, 3′-dimethoxy-7, 7′-epoxylign 9-O-β-D-glucopyranoside 14704363 COC1=C(C=CC(=C1)C2C(C(C(O2)C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(C(C(O2)C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O 2 TCMID_I_41613 itcm_i_33480 33481 derrone 14704457 CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)C 3 TCMID_I_5234 itcm_i_33481 33482 rhamnocitrin-3-O-glucoside 14704550 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O 3 TCMID_I_41105 itcm_i_33482 33483 isorhamnetin,3-glucoside 14704554 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 3 TCMID_I_28405 | TCMID_I_29892 itcm_i_33483 33484 5α-hydroxycosticacid 14705651 C[C@]12CCCC(=C)[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)O C[C@]12CCCC(=C)[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)O 0 TCMID_I_9939 itcm_i_33484 33485 lagumine 14706138 C[C@@H]([C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC)O C[C@@H]([C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC)O 1 TCMID_I_32673 itcm_i_33485 33486 1α-nicotinoyloxy-2α-acetoxy-6β-acetoxy-9β-furoyloxy-11-acetoxy-4β-hydroxydihydro-β-agarofuran 14707221 CC(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C4=CN=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=COC=C5 CC(=O)OCC12C(CC3C(C1(C(CC(C2OC(=O)C4=CN=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=COC=C5 2 TCMID_I_15526 itcm_i_33486 33487 pallidiflorene 14707484 CN1CC(=O)[C@]2(C1C[C@@H](C=C2)OC)C3=CC4=C(C=C3CN5CC[C@]67CC[C@@H](C[C@@H]6OC8=C(C=CC(=C78)C5)OC)O)OCO4 CN1CC(=O)[C@]2(C1C[C@@H](C=C2)OC)C3=CC4=C(C=C3CN5CC[C@]67CC[C@@H](C[C@@H]6OC8=C(C=CC(=C78)C5)OC)O)OCO4 2 TCMID_I_16534 | TCMID_I_32674 | TCMID_I_32675 itcm_i_33487 33488 oregonin 14707658 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_16164 itcm_i_33488 33489 taxusprine v 14707724 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_32002 itcm_i_33489 33490 dehydrodiconiferylalcohol-γ′-O-β-Dglucopyranoside 14729916 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_38305 | TCMID_I_38317 itcm_i_33490 33491 carotenoid 14730338 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C 0 TCMID_I_32676 itcm_i_33491 33492 6,8-di-C-beta-D-glucopyranosyl-chrysoeriol 14730446 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 TCMID_I_41471 itcm_i_33492 33493 Apigenin-5-O-β-D-glucopyranoside 14730806 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_32677 itcm_i_33493 33494 majidine 14731302 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC 3 TCMID_I_13396 itcm_i_33494 33495 arabelline 14731306 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC 3 TCMID_I_1552 itcm_i_33495 33496 2-alpha,hydroxy-3-oxo,urs-12-en-28-oic,acid 14733614 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_30420 itcm_i_33496 33497 pseurata c 14756333 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)C(=C)C4=O)O)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)C(=C)C4=O)O)C 0 TCMID_I_18063 itcm_i_33497 33498 β-caryophyllene 14757966 CC1(C[C@H]2[C@H]1CCC(=C)CCCC2=C)C CC1(C[C@H]2[C@H]1CCC(=C)CCCC2=C)C 0 TCMID_I_35297 itcm_i_33498 33499 6,8-diprenylumbelliferone 14769401 CC(=CCC1=C(C(=C2C(=C1)C=CC(=O)O2)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1)C=CC(=O)O2)CC=C(C)C)O)C 2 TCMID_I_6497 itcm_i_33499 33500 methyl-(3s,5s)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)hexanoate 14774600 C[C@@H](C[C@@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@@H](C[C@@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_14498 itcm_i_33500 33501 (+)-(2's,3'r)-3'-hydroxyprantschimgin 14776079 CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C 2 TCMID_I_10657 itcm_i_33501 33502 praecoxin a 14777390 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O 5 TCMID_I_17740 itcm_i_33502 33503 (2, 5 一dihydrofury-γ-lactam derivatives)fulvanine A 14779023 C1C=C(C(O1)N2[C@@H](C[C@H](C2=O)O)O)CO C1C=C(C(O1)N2[C@@H](C[C@H](C2=O)O)O)CO 0 TCMID_I_42834 itcm_i_33503 33504 (2, 5 一dihydrofury-γ-lactam derivatives)fulvanine B 14779025 CC1=CCOC1N2[C@@H](C[C@H](C2=O)O)O CC1=CCOC1N2[C@@H](C[C@H](C2=O)O)O 0 TCMID_I_42835 itcm_i_33504 33505 palicin 14779587 CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)O)O CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)O)O 0 TCMID_I_16573 itcm_i_33505 33506 ent-18-hydroxy-3-cleroden-15-oicacid 14779660 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2CO)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CCC=C2CO)C 0 TCMID_I_9924 itcm_i_33506 33507 Diethyl disulfoxide 14782794 CCS(=O)S(=O)CC CCS(=O)S(=O)CC 0 TCMID_I_39683 itcm_i_33507 33508 (E)-3-methoxy-4,5-methylenedioxycinmic alchol 14801479 COC1=CC(=CC2=C1OCO2)/C=C/C(=O)O COC1=CC(=CC2=C1OCO2)/C=C/C(=O)O 1 TCMID_I_41611 itcm_i_33508 33509 9-methoxyaristolactam i 14804089 COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4C(=O)N3)OCO5)OC COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4C(=O)N3)OCO5)OC 3 TCMID_I_13835 itcm_i_33509 33510 obtusallene ii 14804096 C[C@H]1/C=C/C[C@@H]([C@@H]2C[C@H]([C@H](O2)C[C@H](O1)C=C=CBr)Cl)Br C[C@H]1/C=C/C[C@@H]([C@@H]2C[C@H]([C@H](O2)C[C@H](O1)C=C=CBr)Cl)Br 0 TCMID_I_15885 itcm_i_33510 33511 obtusallene i 14804098 C[C@H]1[C@@H]2[C@H](CC=C(O2)C[C@H](/C=C/[C@H](O1)C=C=CBr)Cl)Br C[C@H]1[C@@H]2[C@H](CC=C(O2)C[C@H](/C=C/[C@H](O1)C=C=CBr)Cl)Br 0 TCMID_I_15884 itcm_i_33511 33512 bibenzyl cpb-2002-50-1390-3 14805896 CC1(C(O1)CC2=C(C=C(C=C2O)O)CCC3=CC=CC=C3)C CC1(C(O1)CC2=C(C=C(C=C2O)O)CCC3=CC=CC=C3)C 2 TCMID_I_2348 | TCMID_I_2349 itcm_i_33512 33513 perrottetin d 14805956 CC(=C)[C@H]1CC2=C(O1)C(=C(C=C2CCC3=CC=CC=C3)O)O CC(=C)[C@H]1CC2=C(O1)C(=C(C=C2CCC3=CC=CC=C3)O)O 2 TCMID_I_16970 itcm_i_33513 33514 teucrolivin a 14805994 C[C@@H]1C[C@@H]([C@@]2([C@@]3([C@]1(C[C@@](O3)(C4=COC=C4)O)C)CCC(=O)[C@]25CO5)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@]3([C@]1(C[C@@](O3)(C4=COC=C4)O)C)CCC(=O)[C@]25CO5)COC(=O)C)OC(=O)C 1 TCMID_I_21201 itcm_i_33514 33515 teucrolivin b 14805995 C[C@@H]1C(=O)[C@@H]([C@@]2([C@@]([C@@]1(C)CCC3=COC=C3)(CC[C@@H]([C@]24CO4)OC(=O)C)O)COC(=O)C)O C[C@@H]1C(=O)[C@@H]([C@@]2([C@@]([C@@]1(C)CCC3=COC=C3)(CC[C@@H]([C@]24CO4)OC(=O)C)O)COC(=O)C)O 1 TCMID_I_21202 itcm_i_33515 33516 caffeicacid-4-o-β-d-glucopyranoside 14825516 C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_2889 | TCMID_I_29503 itcm_i_33516 33517 ophiopogonone b 14826840 CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC=C(C=C3)OC)O CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC=C(C=C3)OC)O 3 TCMID_I_24549 itcm_i_33517 33518 12-methoxy-8,11,13-abietatriene-7β,11-diol 14827260 CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O)OC CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O)OC 1 TCMID_I_13819 | TCMID_I_31522 itcm_i_33518 33519 binkadsurin a 14827759 CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)O)OC)OC CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)O)OC)OC 2 TCMID_I_2381 itcm_i_33519 33520 hederagenin-3-o-β-glucuronopyranoside 14827898 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 TCMID_I_9264 itcm_i_33520 33521 imbricataloic acid 14830084 C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC=O C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC=O 0 TCMID_I_35737 itcm_i_33521 33522 γ-cuprenene 14830706 CC1=CCC(=CC1)C2(CCCC2(C)C)C CC1=CCC(=CC1)C2(CCCC2(C)C)C 0 TCMID_I_4374 itcm_i_33522 33523 5α-p-hydroxybenzoyloxydauc-2-ene-1-one 14830739 CC1=CC(=O)[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C CC1=CC(=O)[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C 1 TCMID_I_9828 itcm_i_33523 33524 dymacrin d 14830838 C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_6647 itcm_i_33524 33525 8-prenyldaidzein 14841119 CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C 3 TCMID_I_17816 itcm_i_33525 33526 multigilin 14845451 C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H]([C@@H]([C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)O)OC(=O)C2=C 0 TCMID_I_15063 | TCMID_I_30085 | TCMID_I_30086 itcm_i_33526 33527 13s-hydroxystemodane 14845620 C[C@]12CCCC([C@@H]1CC[C@@H]3[C@]24CC[C@]([C@@H](C3)C4)(C)O)(C)C C[C@]12CCCC([C@@H]1CC[C@@H]3[C@]24CC[C@]([C@@H](C3)C4)(C)O)(C)C 0 TCMID_I_10727 itcm_i_33527 33528 Ciryneol D 14863181 CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)OC(=O)C)O CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)OC(=O)C)O 0 TCMID_I_34816 itcm_i_33528 33529 Ciryneol E 14863183 CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)OC(=O)C CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)OC(=O)C 0 TCMID_I_34818 itcm_i_33529 33530 1 beta,4 beta,7 beta-trihydroxyeudcsmane 14864718 CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@@H]1O)(C)O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@@H]1O)(C)O)O)C 0 TCMID_I_27012 itcm_i_33530 33531 2α-deacetyl-5α-decinmoyltaxagifine 14866182 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2O)C)C)O)OC(=O)C)OC(=O)C)C)O CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2O)C)C)O)OC(=O)C)OC(=O)C)C)O 0 TCMID_I_4735 itcm_i_33531 33532 (2s)-5-methoxy-flavan-7-ol 14885875 COC1=CC(=CC2=C1CC[C@H](O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1CC[C@H](O2)C3=CC=CC=C3)O 2 TCMID_I_24950 itcm_i_33532 33533 morusignin a 14886041 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(C=CC(=C3O2)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(C=CC(=C3O2)O)O)C 3 TCMID_I_14975 itcm_i_33533 33534 morusignin c 14886042 CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C=CC(=C4C3=O)O)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C=CC(=C4C3=O)O)O)O)C 3 TCMID_I_14976 itcm_i_33534 33535 6-acetyl-5-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran 14887260 CC(=C)C1CC2=CC(=C(C=C2O1)C(=O)C)O CC(=C)C1CC2=CC(=C(C=C2O1)C(=O)C)O 1 TCMID_I_418 itcm_i_33535 33536 larreagenin a 14888779 C[C@]12CC[C@@]3(CC[C@@]4(C(=C3C1)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)C(=O)O2 C[C@]12CC[C@@]3(CC[C@@]4(C(=C3C1)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)C(=O)O2 0 TCMID_I_12521 itcm_i_33536 33537 litseachromolaevane a 14889909 CC1=CC(=C(C=C1)O)[C@@H](CCC(=O)C)C(C)C CC1=CC(=C(C=C1)O)[C@@H](CCC(=O)C)C(C)C 1 TCMID_I_12923 itcm_i_33537 33538 toluccanolide b 14890403 CCO[C@@]12CC3=CCC[C@@H]([C@]3([C@@H](C1=C(C(=O)O2)C)O)C)C CCO[C@@]12CC3=CCC[C@@H]([C@]3([C@@H](C1=C(C(=O)O2)C)O)C)C 0 TCMID_I_21414 itcm_i_33538 33539 l-β-artemisia alcohol acetate 14890510 CC(=C[C@@H](C(C)(C)C=C)OC(=O)C)C CC(=C[C@@H](C(C)(C)C=C)OC(=O)C)C 0 TCMID_I_1794 itcm_i_33539 33540 1-dehydro-[10]-gingerdione 14999388 CCCCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC 1 TCMID_I_30267 itcm_i_33540 33541 adenthin 15011073 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C 0 TCMID_I_605 itcm_i_33541 33542 9(11)-dehydrohecogenin 15011079 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C=C5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C=C5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 TCMID_I_4927 itcm_i_33542 33543 excisanin c 15011613 C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)CO C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)CO 0 TCMID_I_7675 itcm_i_33543 33544 15α-hydroxyfriedelane-3-one 15038301 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C)C C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3([C@H](C[C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C)C 0 TCMID_I_10126 itcm_i_33544 33545 gemmacolide a 15060793 C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_8263 itcm_i_33545 33546 gemmacolide b 15060795 C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_8264 itcm_i_33546 33547 Pyrmidine-2,4-diol 15078287 CCCOC1=C(C=C(C=C1S(=O)(=O)C)C(CCC(C2=CC(=C(C(=C2)OC)OC)OC)O)O)OCC3=CC=CC=C3 CCCOC1=C(C=C(C=C1S(=O)(=O)C)C(CCC(C2=CC(=C(C(=C2)OC)OC)OC)O)O)OCC3=CC=CC=C3 3 TCMID_I_42706 itcm_i_33547 33548 Sophora flavanones J 15081163 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)CC=C(C)C)O)C 4 TCMID_I_38463 itcm_i_33548 33549 boeravinone d 15081178 CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3OC)O CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3OC)O 3 TCMID_I_2535 itcm_i_33549 33550 filixic,acid-abp 15081407 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O 1 TCMID_I_28271 itcm_i_33550 33551 eugenyl-β-rutinoside 15101911 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O 1 TCMID_I_7525 itcm_i_33551 33552 7-methoxy-5-prenyloxycoumarin 15108314 CC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)OC)C CC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)OC)C 2 TCMID_I_14071 | TCMID_I_38127 itcm_i_33552 33553 (25r)-3β-hydroxy-5α-spirostan-6α-yl o-β-d-glucopyranoside 15108421 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1 0 TCMID_I_10716 itcm_i_33553 33554 (25r)-3β-hydroxy-5α-spirostan-6α-yl o-β-d-glucopyranosyl-(1→2)-β-d-glucopyranoside 15108422 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1 0 TCMID_I_10717 itcm_i_33554 33555 isodopharicin b 15109169 CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C 0 TCMID_I_11393 itcm_i_33555 33556 7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone 15118819 COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)O)O COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)O)O 2 TCMID_I_26764 itcm_i_33556 33557 6-hydroxy-anthragallol-1,3-dimethylether 15118826 COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)OC)O COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)OC)O 2 TCMID_I_9789 itcm_i_33557 33558 14,15-dihydro-15β-methoxy-3-epicaryoptin 15119571 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@@H](O[C@H]4O3)OC)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@@H](O[C@H]4O3)OC)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C 0 TCMID_I_5669 itcm_i_33558 33559 nervosanin 15139218 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C 0 TCMID_I_15498 itcm_i_33559 33560 (r)-6-hydroxy-3-(2-hydroxypropan-2-yl)-6-methylcyclohex-2-enone 15139940 C[C@]1(CCC(=CC1=O)C(C)(C)O)O C[C@]1(CCC(=CC1=O)C(C)(C)O)O 0 TCMID_I_10215 itcm_i_33560 33561 ovalifolin 15160715 CC(=CCOC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC=CC=C4)C=CO2)C CC(=CCOC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC=CC=C4)C=CO2)C 4 TCMID_I_16263 itcm_i_33561 33562 2,3-dihydre-4,5,7-trimethoxy-1-ethyl-2-methyl-3-(2,4,5-trimethoxyphenyl)indene 15160786 CC[C@@H]1[C@H]([C@@H](C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C CC[C@@H]1[C@H]([C@@H](C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C 2 TCMID_I_34424 itcm_i_33562 33563 (?)2d,4 d,6 d,8 d-tetramethyl undecanoicacid 15168378 CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O CCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 0 TCMID_I_21189 itcm_i_33563 33564 5,6-dihydroeurycomalactone 15173195 C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H](C(=O)C=C4C)O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H](C(=O)C=C4C)O)C)C)O 0 TCMID_I_5609 itcm_i_33564 33565 trans-3-methylthioacrylamide 15178436 C/C=C/C(=S)N C/C=C/C(=S)N 0 TCMID_I_14750 itcm_i_33565 33566 ent-16-hydroxy-3-oxo-13-epi-manoyl oxide 15213872 C[C@@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC[C@](O3)(CO)C=C)C)(C)C C[C@@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC[C@](O3)(CO)C=C)C)(C)C 0 TCMID_I_10561 itcm_i_33566 33567 2α,5α,9α-trihydroxy-10β,13α-diacetoxy-4β,20-epoxytaxa-11-ene 15215482 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)CO4)O)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)CO4)O)C)O)OC(=O)C 0 TCMID_I_21688 itcm_i_33567 33568 myrtiaphenone a 15221063 CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)OC)C(=O)C2=CC=CC=C2)O)C CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)OC)C(=O)C2=CC=CC=C2)O)C 2 TCMID_I_15216 itcm_i_33568 33569 myrtiaphenone b 15221064 CC(=CCC1=C(C2=C(C(=C1O)C(=O)C3=CC=CC=C3)OC(C=C2)(C)C)OC)C CC(=CCC1=C(C2=C(C(=C1O)C(=O)C3=CC=CC=C3)OC(C=C2)(C)C)OC)C 2 TCMID_I_15217 itcm_i_33569 33570 vismiaphenone c 15221065 CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C2=CC=CC=C2)O)C CC(=CCC1=C(C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C2=CC=CC=C2)O)C 2 TCMID_I_22534 itcm_i_33570 33571 mammea a/ab cyclo d 15223665 CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C 3 TCMID_I_13457 itcm_i_33571 33572 taxuyunnine 15225874 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C5=CC=CC=C5)O 1 TCMID_I_32003 | TCMID_I_20861 itcm_i_33572 33573 poricoic acid E 15225966 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CC/C=C(\C)/CO)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CC/C=C(\C)/CO)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O 0 TCMID_I_32694 itcm_i_33573 33574 poricoic acid BM 15225967 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C 0 TCMID_I_35835 itcm_i_33574 33575 taxagifin 15226198 CC(=O)O[C@H]1C[C@@H](C(=C)[C@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 CC(=O)O[C@H]1C[C@@H](C(=C)[C@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5 1 TCMID_I_20727 itcm_i_33575 33576 taxacin 15226199 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6 CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6 2 TCMID_I_20722 itcm_i_33576 33577 ent-3-oxo-13-epi-manoyl oxide 15226248 C[C@@]1(CC[C@@H]2[C@@]3(CCC(=O)C([C@@H]3CC[C@@]2(O1)C)(C)C)C)C=C C[C@@]1(CC[C@@H]2[C@@]3(CCC(=O)C([C@@H]3CC[C@@]2(O1)C)(C)C)C)C=C 0 TCMID_I_16315 itcm_i_33577 33578 (-)-thalimonine N-oxide B 15226559 C[N+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=C5C(=C(C=C24)OC)OCO5)OC)OC)[O-] C[N+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=C5C(=C(C=C24)OC)OCO5)OC)OC)[O-] 2 TCMID_I_39457 itcm_i_33578 33579 3-epi-dehydropachymic,acid 15226716 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0 TCMID_I_29773 itcm_i_33579 33580 10-deacetyl-13-oxobaccatin iii 15227070 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O 1 TCMID_I_4761 itcm_i_33580 33581 3'-hydroxy-4'-o-methylglabridin 15228662 CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)OC)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)OC)O)O)C 2 TCMID_I_25979 MOL004966 itcm_i_33581 33582 4'-demethyldehydropodophyllotoxin 15232507 COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O 3 TCMID_I_5069 | TCMID_I_36076 itcm_i_33582 33583 sanggenol b 15233694 CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)/C)C 3 TCMID_I_19237 itcm_i_33583 33584 sanggenol D 15233695 CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)CC=C(C)C)O)/C)C 2 TCMID_I_38437 itcm_i_33584 33585 sanggenol E 15233696 CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)/C)C 2 TCMID_I_38438 itcm_i_33585 33586 mulberrofuran v 15233697 CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)C2=CC3=C(O2)C=C(C=C3)O)C 3 TCMID_I_15045 itcm_i_33586 33587 laburnetin 15237156 CC(=C)C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O CC(=C)C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O 3 TCMID_I_27072 itcm_i_33587 33588 shinonomenine 15240742 C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)C C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)C 0 TCMID_I_19813 itcm_i_33588 33589 palisadin b 15241104 CC1=CC[C@@H]2[C@](CC[C@@H](C2(C)C)Br)(O[C@H]1CBr)C CC1=CC[C@@H]2[C@](CC[C@@H](C2(C)C)Br)(O[C@H]1CBr)C 0 TCMID_I_16531 itcm_i_33589 33590 gesneroidin a 15241155 CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C(CCC4)(C)C)C)O)C(=C)C3=O CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C(CCC4)(C)C)C)O)C(=C)C3=O 0 TCMID_I_8365 itcm_i_33590 33591 taxisterone 15251158 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O 0 TCMID_I_20791 itcm_i_33591 33592 beta-santaldiol 15276127 C[C@@]1([C@@H]2CC[C@@H](C2)C1=C)CCC=C(CO)CO C[C@@]1([C@@H]2CC[C@@H](C2)C1=C)CCC=C(CO)CO 0 TCMID_I_26572 itcm_i_33592 33593 taiwaniaquinol a 15276284 CC(C)C1=C(C2=C(C3=C1OCO3)[C@]4(CCCC([C@@H]4[C@H]2C=O)(C)C)C)O CC(C)C1=C(C2=C(C3=C1OCO3)[C@]4(CCCC([C@@H]4[C@H]2C=O)(C)C)C)O 1 TCMID_I_20613 itcm_i_33593 33594 n-methylatalaphylline 15286416 CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2C)C(=CC=C3)O)C CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2C)C(=CC=C3)O)C 3 TCMID_I_14142 itcm_i_33594 33595 preocoteine N-oxide 15286471 C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)O)OC)OC)[O-] C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)O)OC)OC)[O-] 2 TCMID_I_39481 itcm_i_33595 33596 zlinin 15286763 C1CCNCCC2=C(C(C1)N)NC3=CC=CC=C23 C1CCNCCC2=C(C(C1)N)NC3=CC=CC=C23 2 TCMID_I_15309 itcm_i_33596 33597 n(4)-demethylalstophylline oxindole 15287083 CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=C(C=C(C=C5)OC)N(C4=O)C CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=C(C=C(C=C5)OC)N(C4=O)C 1 TCMID_I_5060 itcm_i_33597 33598 alkaloid us-7 15287162 CCC(=O)[C@H](C[C@@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC CCC(=O)[C@H](C[C@@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC 1 TCMID_I_906 itcm_i_33598 33599 alkaloid us-8 15287163 CCC(=O)[C@H](C[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC CCC(=O)[C@H](C[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O)/C(=C/OC)/C(=O)OC 1 TCMID_I_907 itcm_i_33599 33600 caloxanthone 15292596 CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C5C=CC(OC5=C4O)(C)C)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C5C=CC(OC5=C4O)(C)C)O)C=CC(O2)(C)C)C 3 TCMID_I_2997 itcm_i_33600 33601 symphoxanthone 15292820 CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O 3 TCMID_I_20510 itcm_i_33601 33602 (s)-peucedanol 15296614 CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O 2 TCMID_I_17019 | TCMID_I_27125 itcm_i_33602 33603 1,3,6,7-tetrahydroxy-8-(3-methyl-2-butenyl)-9h-xanthen-9-one 15307924 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 3 TCMID_I_21117 itcm_i_33603 33604 pyranojacaeubin 15307925 CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C 3 TCMID_I_18237 itcm_i_33604 33605 5 alpha 8alpha-epidioxy-24(r)-methylcolesta-6-en-3b-ol 15308726 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 TCMID_I_26509 itcm_i_33605 33606 3β,5α-dihydroxy-(22e)-ergosta-7,22-dien-6-one 15340727 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_5883 | TCMID_I_37184 itcm_i_33606 33607 acacetin-7-o-beta-d-glucuronopyranoside 15344014 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 3 TCMID_I_28166 itcm_i_33607 33608 2,3-dihydro-2,5-dihydroxy-6-methyl-4h-pyran-4-one 15351062 CC1=C(C(=O)CC(O1)O)O CC1=C(C(=O)CC(O1)O)O 0 TCMID_I_29367 itcm_i_33608 33609 Fissisaine 15377960 COC1=C(C(=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O)OC COC1=C(C(=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O)OC 3 TCMID_I_35625 itcm_i_33609 33610 Thaipetaline 15377962 COC1=C(C(=C2CCN3CC4=C(C[C@H]3C2=C1)C=CC(=C4OC)O)O)OC COC1=C(C(=C2CCN3CC4=C(C[C@H]3C2=C1)C=CC(=C4OC)O)O)OC 2 TCMID_I_35626 itcm_i_33610 33611 1,3,7-trihydroxy-2-(3-hydroxy-3-methylbutyl)xanthone 15378072 CC(C)(CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)O CC(C)(CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)O 3 TCMID_I_21732 itcm_i_33611 33612 1β,4β,6α,15-tetrahydroxyeudesmane 15378285 CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(CO)O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(CO)O)O)C 0 TCMID_I_21091 | TCMID_I_27014 itcm_i_33612 33613 boennin 15380215 COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O 4 TCMID_I_2531 itcm_i_33613 33614 kanzonol w 15380912 CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C(=C3)C4=C(C=C(C=C4)O)O)C 3 TCMID_I_12149 MOL004820 itcm_i_33614 33615 flavidusin b 15381690 C[C@]12CCCC([C@@H]1CCC3=C2CC[C@@]4([C@@H]3OC[C@@H]4O)C)(C)C C[C@]12CCCC([C@@H]1CCC3=C2CC[C@@]4([C@@H]3OC[C@@H]4O)C)(C)C 0 TCMID_I_7812 itcm_i_33615 33616 aldovibsanin b 15382196 CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)CCC=C(C)C)CO)C=O CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)CCC=C(C)C)CO)C=O 0 TCMID_I_881 itcm_i_33616 33617 acutifolone b 15382240 C[C@@H]1CC[C@@]2([C@@]13C(=O)C[C@]([C@H]2C)(OC3=O)C=C)C C[C@@H]1CC[C@@]2([C@@]13C(=O)C[C@]([C@H]2C)(OC3=O)C=C)C 0 TCMID_I_601 itcm_i_33617 33618 (+)-9alpha-hydroxymatrine 15385684 C1C[C@@H]2[C@H]3C[C@@H](CN4[C@H]3[C@@H](CCC4)CN2C(=O)C1)O C1C[C@@H]2[C@H]3C[C@@H](CN4[C@H]3[C@@H](CCC4)CN2C(=O)C1)O 0 TCMID_I_30421 itcm_i_33618 33619 (+)-sophoranol,n-oxide 15385685 C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@](CCC4)(CN2C(=O)C1)O)[O-] C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@](CCC4)(CN2C(=O)C1)O)[O-] 0 TCMID_I_28945 itcm_i_33619 33620 13,14-dehydrosophoranol 15385686 C1C[C@@H]2[C@H]3CC=CC(=O)N3C[C@]4([C@@H]2N(C1)CCC4)O C1C[C@@H]2[C@H]3CC=CC(=O)N3C[C@]4([C@@H]2N(C1)CCC4)O 0 TCMID_I_28142 itcm_i_33620 33621 orthosiphol a 15385858 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_16210 itcm_i_33621 33622 orthosiphol b 15385859 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_16211 itcm_i_33622 33623 leonubiastrin 15390948 CC(C)C1=CC2=C(C(=C1)O)[C@]3(C=CC(=O)[C@]([C@@H]3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)C CC(C)C1=CC2=C(C(=C1)O)[C@]3(C=CC(=O)[C@]([C@@H]3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)C 1 TCMID_I_12640 itcm_i_33623 33624 12-hydroxy-6,7-secoabieta-8,11,13-triene-6,7-dial 15404650 CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)O CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)O 1 TCMID_I_10695 itcm_i_33624 33625 mammea a/bd 15407042 CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O 3 TCMID_I_13463 itcm_i_33625 33626 β-sitosterol-3-o-β-d-xylopyranoside 15408926 CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@H](CO5)O)O)O)C)C)C(C)C CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@H](CO5)O)O)O)C)C)C(C)C 0 TCMID_I_19976 itcm_i_33626 33627 2,3-dihydrowithaferin a 15411208 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO 0 TCMID_I_5738 itcm_i_33627 33628 atranone a 15432357 C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@@H]3/C(=C\C[C@H]4C(=CC(=O)O[C@@]4(CC1)C)C(C)C)/C)(C)O C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@@H]3/C(=C\C[C@H]4C(=CC(=O)O[C@@]4(CC1)C)C(C)C)/C)(C)O 0 TCMID_I_1983 itcm_i_33628 33629 atranone c 15432359 C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@@H]3/C(=C\CC4=C(CC(=O)O[C@@]4(CC1)C)C(C)C)/C)(C)O C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@@H]3/C(=C\CC4=C(CC(=O)O[C@@]4(CC1)C)C(C)C)/C)(C)O 0 TCMID_I_1985 itcm_i_33629 33630 ailanquassin 15432541 C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@](C3)(C)[C@@H]5C(=CC(=O)O5)C)O C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@](C3)(C)[C@@H]5C(=CC(=O)O5)C)O 0 TCMID_I_773 itcm_i_33630 33631 8-prenylated coumarin microfalcatin isovalerate 15432667 CC(C)CC(=O)OCC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(C)CC(=O)OCC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 TCMID_I_17810 itcm_i_33631 33632 steponine 15432819 C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)OC)O C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)OC)O 2 TCMID_I_20309 itcm_i_33632 33633 taxayunnsin a 15433131 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 1 TCMID_I_20742 itcm_i_33633 33634 13-hydroxy-9,11-hexadecadienoicacid 15434457 CCCC(/C=C/C=C/CCCCCCCC(=O)O)O CCCC(/C=C/C=C/CCCCCCCC(=O)O)O 0 TCMID_I_10159 itcm_i_33634 33635 fruticolone 15450013 C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)[C@H](CC[C@]24CO4)O)COC(=O)C C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)[C@H](CC[C@]24CO4)O)COC(=O)C 1 TCMID_I_7971 itcm_i_33635 33636 aglaroxin a 15450360 CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(C4=C(C=C3O2)OCO4)OC)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(C4=C(C=C3O2)OCO4)OC)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 3 TCMID_I_741 itcm_i_33636 33637 lucidulinone 15450409 C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3=O)C C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3=O)C 0 TCMID_I_13045 itcm_i_33637 33638 1-(3,4,5-trihydroxyphenyl)-3-(2,4,6-trihydroxy-phenyl)-2-hydroxy-1-propanone 15450508 C1=C(C=C(C(=C1O)O)O)C(=O)[C@@H](CC2=C(C=C(C=C2O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)[C@@H](CC2=C(C=C(C=C2O)O)O)O 2 TCMID_I_21821 itcm_i_33638 33639 wilforic acid d 15459516 CCO[C@H]1[C@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@H]([C@@H]3C)O1)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C CCO[C@H]1[C@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@H]([C@@H]3C)O1)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C 0 TCMID_I_27088 itcm_i_33639 33640 1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol 15460424 COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O 2 TCMID_I_10446 itcm_i_33640 33641 3β,19α-dihydroxy-6-oxo-urs-12-en-23-al-28-oicacid 15460490 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_6068 itcm_i_33641 33642 3β,19α-dihydroxy-6-oxo-urs-12-en-23-ol-28-oicacid 15460491 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_6070 itcm_i_33642 33643 (z)-3-hexenyl,tiglate 15461361 CC/C=C\CCOC(=O)/C(=C/C)/C CC/C=C\CCOC(=O)/C(=C/C)/C 0 TCMID_I_28039 itcm_i_33643 33644 3-methylene-,5,5-trimethylcyclohexene 15463222 CC1=C(C(CCC1)(C)C)/C=C/C(=C)CC(OC)OC CC1=C(C(CCC1)(C)C)/C=C/C(=C)CC(OC)OC 0 TCMID_I_41881 itcm_i_33644 33645 3β-hydroxy-1-oxo-13-o-methyltotarol 15475307 CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(C(=O)C[C@@H](C3(C)C)O)C)OC CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(C(=O)C[C@@H](C3(C)C)O)C)OC 1 TCMID_I_10574 itcm_i_33645 33646 4-hydroxy-14-nor-5-dumorten-7-one 15475314 C[C@H]1CC[C@@H](C(=O)/C=C/2\[C@@H]1CC[C@]2(C)O)C C[C@H]1CC[C@@H](C(=O)/C=C/2\[C@@H]1CC[C@]2(C)O)C 0 TCMID_I_10539 itcm_i_33646 33647 4,6-dumortadien-3-one 15475315 C[C@H]1CC[C@@H](/C(=C\C2=C(C(=O)C[C@H]12)C)/C)C C[C@H]1CC[C@@H](/C(=C\C2=C(C(=O)C[C@H]12)C)/C)C 0 TCMID_I_6633 itcm_i_33647 33648 6,7-epoxy-4-dumorten-3-one 15475316 C[C@H]1CC[C@@H]([C@@]2([C@@H](O2)C3=C(C(=O)C[C@H]13)C)C)C C[C@H]1CC[C@@H]([C@@]2([C@@H](O2)C3=C(C(=O)C[C@H]13)C)C)C 0 TCMID_I_7084 itcm_i_33648 33649 3-o-p-aminobenzoyl-29-o-benzoylmultiflora-8-ene-3α,7β,29-triol 15475404 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)O)C)(C)COC(=O)C7=CC=CC=C7 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)O)C)(C)COC(=O)C7=CC=CC=C7 2 TCMID_I_1044 itcm_i_33649 33650 3-o-p-aminobenzoyl-29-o-benzoylmultiflora-7,9(11)-diene-3α,29-diol 15475405 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7 2 TCMID_I_1043 itcm_i_33650 33651 (?)-secoplicamine 15475407 CN(C=O)[C@H]1C[C@H](C=C[C@]12C3=CC4=C(C=C3CN(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC CN(C=O)[C@H]1C[C@H](C=C[C@]12C3=CC4=C(C=C3CN(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC 2 TCMID_I_19618 itcm_i_33651 33652 (1r*,2r*,3r*,6r*,7r*)1,2,3,6,7-pentahydroxy-2-acetoxy-bisabol-10(11)-ene 15477699 CC(=CCC[C@](C)([C@]1(CC[C@@]([C@@H]([C@H]1O)OC(=O)C)(C)O)O)O)C CC(=CCC[C@](C)([C@]1(CC[C@@]([C@@H]([C@H]1O)OC(=O)C)(C)O)O)O)C 0 TCMID_I_16825 itcm_i_33652 33653 ent-11α-hydroxy-16-kaurene 15478796 C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)(C)C C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)(C)C 0 TCMID_I_10282 | TCMID_I_10283 itcm_i_33653 33654 erysenegalensein e 15478903 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC(C(=C)C)O)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC(C(=C)C)O)O)C 3 TCMID_I_7316 itcm_i_33654 33655 oleodaphl 15478916 CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C CC1=C2CC(CCC(=C2CC1=O)C=O)C(=C)C 0 TCMID_I_16059 itcm_i_33655 33656 oleodaphnone 15478917 CC1=C2CC(CC(=O)C(=C2CC1=O)C)C(=C)C CC1=C2CC(CC(=O)C(=C2CC1=O)C)C(=C)C 0 TCMID_I_16060 itcm_i_33656 33657 blepharolide b 15479020 C[C@@H]1[C@@H]2CC=C[C@@H]3[C@@]2(CCC4=C1C(OC4=O)C5=COC=C5)COC3=O C[C@@H]1[C@@H]2CC=C[C@@H]3[C@@]2(CCC4=C1C(OC4=O)C5=COC=C5)COC3=O 1 TCMID_I_2502 itcm_i_33657 33658 bisacutifolone c 15479053 C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)[C@@H]3CCCC4=C3C(=O)[C@]5([C@@H](CC[C@]5([C@@H]4C)C)C)C(=O)OC)C(=O)OC)C C[C@@H]1CC[C@@]2([C@]1(C(=O)C=C([C@H]2C)[C@@H]3CCCC4=C3C(=O)[C@]5([C@@H](CC[C@]5([C@@H]4C)C)C)C(=O)OC)C(=O)OC)C 0 TCMID_I_2434 itcm_i_33658 33659 8,19-dioxo-8,14-seco-chin-14,11-olide 15479231 CC(C)[C@]1(CCC(=O)O1)[C@H]2C(=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C CC(C)[C@]1(CCC(=O)O1)[C@H]2C(=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C 0 TCMID_I_6475 itcm_i_33659 33660 13β,14β-epoxyabiet-7-en-19,6β-olide 15479233 CC(C)[C@@]12CC[C@H]3C(=C[C@@H]4[C@@H]5[C@@]3(CCC[C@@]5(C(=O)O4)C)C)[C@@H]1O2 CC(C)[C@@]12CC[C@H]3C(=C[C@@H]4[C@@H]5[C@@]3(CCC[C@@]5(C(=O)O4)C)C)[C@@H]1O2 0 TCMID_I_7046 itcm_i_33660 33661 7β-hydroxyabieta-8,11,13-trien-19-al 15479234 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3C[C@@H]2O)(C)C=O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3C[C@@H]2O)(C)C=O)C 1 TCMID_I_9744 itcm_i_33661 33662 crassifolin 15479307 CC(=C)[C@@H]1CC2=C3C(=C(C=C2O1)OC)[C@@H](C[C@H](O3)C4=CC=CC=C4)O[C@@H]5C[C@H](OC6=C7C[C@H](OC7=CC(=C56)OC)C(=C)C)C8=CC=CC=C8 CC(=C)[C@@H]1CC2=C3C(=C(C=C2O1)OC)[C@@H](C[C@H](O3)C4=CC=CC=C4)O[C@@H]5C[C@H](OC6=C7C[C@H](OC7=CC(=C56)OC)C(=C)C)C8=CC=CC=C8 4 TCMID_I_4213 itcm_i_33662 33663 crassichalcone 15479308 CC(=C)C1CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=CC=C3)O CC(=C)C1CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=CC=C3)O 2 TCMID_I_4212 itcm_i_33663 33664 sanggenon c1 15479639 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@@]6(C7=C(C=C(C=C7)O)O[C@@]6(C5=O)O)CC=C(C)C)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)O[C@@]6(C7=C(C=C(C=C7)O)O[C@@]6(C5=O)O)CC=C(C)C)O 4 TCMID_I_19243 itcm_i_33664 33665 6β-hydroxy-8α-methoxyeremophila-1(10),7(11)-dien-12,8β-olide 15479713 C[C@H]1CC[C@H]2[C@@]3([C@@]1(CC4=C(C(=O)O[C@@]4(C3)OC)C)C)O2 C[C@H]1CC[C@H]2[C@@]3([C@@]1(CC4=C(C(=O)O[C@@]4(C3)OC)C)C)O2 0 TCMID_I_10400 itcm_i_33665 33666 mearnsetin-glu 15479950 COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_28850 itcm_i_33666 33667 3,4-dihydro-1,2-secomicrominutinin methyl ester 15480777 COC(=O)CCC1=C(C2=C(C=C1)O[C@@H]3[C@H]2C(=C)CO3)O COC(=O)CCC1=C(C2=C(C=C1)O[C@@H]3[C@H]2C(=C)CO3)O 1 TCMID_I_5710 itcm_i_33667 33668 3,4-dihydro-1,2-secomicrominutinin 15480778 C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O)CCC(=O)O C=C1CO[C@H]2[C@@H]1C3=C(O2)C=CC(=C3O)CCC(=O)O 1 TCMID_I_5708 itcm_i_33668 33669 2-(2,4-dihydroxyphenyl)-6-hydroxybenzofuran 15480861 C1=CC2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O C1=CC2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O 3 TCMID_I_6085 itcm_i_33669 33670 (22e,24s)-7α-hydroperoxystigmasta-5,22-dien-3β-ol 15481896 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C)C(C)C 0 TCMID_I_9735 itcm_i_33670 33671 8α-ethoxyprecriwelline 15483834 CCO[C@@H]1C2=CC3=C(C=C2[C@@]45C=C[C@@H](C[C@@H]4N(C[C@@H]5O1)C)OC)OCO3 CCO[C@@H]1C2=CC3=C(C=C2[C@@]45C=C[C@@H](C[C@@H]4N(C[C@@H]5O1)C)OC)OCO3 1 TCMID_I_7413 itcm_i_33671 33672 n-desmethyl-8α-ethoxy pretazettine 15483835 CCO[C@@H]1C2=CC3=C(C=C2[C@@]45C=C[C@H](C[C@@H]4NC[C@@H]5O1)OC)OCO3 CCO[C@@H]1C2=CC3=C(C=C2[C@@]45C=C[C@H](C[C@@H]4NC[C@@H]5O1)OC)OCO3 1 TCMID_I_5254 itcm_i_33672 33673 n-desmethyl-8β-ethoxy pretazettine 15483836 CCO[C@H]1C2=CC3=C(C=C2[C@@]45C=C[C@H](C[C@@H]4NC[C@@H]5O1)OC)OCO3 CCO[C@H]1C2=CC3=C(C=C2[C@@]45C=C[C@H](C[C@@H]4NC[C@@H]5O1)OC)OCO3 1 TCMID_I_5255 itcm_i_33673 33674 chinese bittersweet alkaloid i 15484334 COC(=O)[C@@H]1CCO[C@@H](N1)C2=CC=CN2 COC(=O)[C@@H]1CCO[C@@H](N1)C2=CC=CN2 1 TCMID_I_3536 itcm_i_33674 33675 3-(4-methoxybenzylidene)-5,7-dihydroxy-6-me-thoxychroman-4-one 15484392 COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C(=C(C(=C3)O)OC)O COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C(=C(C(=C3)O)OC)O 2 TCMID_I_13849 itcm_i_33675 33676 3-(4-hydroxybenzylidene)-5-hydroxy-7-methoxychroman-4-one 15484394 COC1=CC(=C2C(=C1)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O COC1=CC(=C2C(=C1)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O 2 TCMID_I_9843 itcm_i_33676 33677 3-(3,4-dimethoxybenzyl)-5,7-dihydroxychro-man-4-one 15484398 COC1=C(C=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O)OC COC1=C(C=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O)OC 2 TCMID_I_6209 itcm_i_33677 33678 3-(4-methoxybenzyl)-6-hydroxy-5,7-dimethoxy-chroman-4-one 15484399 COC1=CC=C(C=C1)CC2COC3=CC(=C(C(=C3C2=O)OC)O)OC COC1=CC=C(C=C1)CC2COC3=CC(=C(C(=C3C2=O)OC)O)OC 2 TCMID_I_13847 itcm_i_33678 33679 3-(4-hydroxybenzyl)-5,6,7-trimethoxychroman-4-one 15484400 COC1=C(C(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)OC)OC COC1=C(C(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)OC)OC 2 TCMID_I_9850 itcm_i_33679 33680 brasila-5,10-diene 15484922 C[C@H]1CCC2=C(CC(C[C@H]12)(C)C)C(=C)C C[C@H]1CCC2=C(CC(C[C@H]12)(C)C)C(=C)C 0 TCMID_I_2588 itcm_i_33680 33681 brasila-5(10),6-diene 15484923 C[C@H]1CC=C2[C@@H]1CC(CC2=C(C)C)(C)C C[C@H]1CC=C2[C@@H]1CC(CC2=C(C)C)(C)C 0 TCMID_I_2589 itcm_i_33681 33682 6-hydroxy-7,2',4',5'-tetramethoxyisoflavone 15485381 COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)O)OC)OC)OC COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)O)OC)OC)OC 3 TCMID_I_10752 itcm_i_33682 33683 aglatomin b 15485742 C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)O[C@@H]2C=C)CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)OC)C C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)O[C@@H]2C=C)CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)OC)C 0 TCMID_I_743 itcm_i_33683 33684 (2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-isobutyrate-5-(2-methylbutyrate) 15487592 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)C)O CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)C)O 0 TCMID_I_9399 itcm_i_33684 33685 (2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-nicotite-5-(2-methyl-butyrate) 15487593 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C3=CN=CC=C3)O CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C3=CN=CC=C3)O 1 TCMID_I_9400 itcm_i_33685 33686 (2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-8,9-diacetate-7-isobutyrate-2,5-bis(2-methylbutyrate) 15487594 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O 0 TCMID_I_9395 itcm_i_33686 33687 (2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate) 15487595 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@](C[C@@]2(C(=O)[C@H](/C=C/C([C@@H]([C@@H]([C@H](C1=C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C)O 0 TCMID_I_9398 itcm_i_33687 33688 (2r,3r,4r,5r,7s,8s,9s,11e,13s,15r)-2,3,5,7,8,9,15-heptahydroxyjatropha-6(17),11-diene-14-one-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate) 15487597 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)OC(=O)C(C)CC)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)O 0 TCMID_I_9396 itcm_i_33688 33689 4,20-dideoxyphorbol 12,13-bis(isobutyrate) 15487598 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)C)C)O)OC(=O)C(C)C)OC(=O)C(C)C 0 TCMID_I_5475 itcm_i_33689 33690 4-deoxyphorbol 12,13-bis(isobutyrate) 15487600 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C 0 TCMID_I_5201 | TCMID_I_6891 itcm_i_33690 33691 17-acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate) 15487601 C[C@@H]1[C@H]([C@@]2([C@@H]([C@]2(C)COC(=O)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C C[C@@H]1[C@H]([C@@]2([C@@H]([C@]2(C)COC(=O)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CO)C)O)OC(=O)C(C)C)OC(=O)C(C)C 0 TCMID_I_154 itcm_i_33691 33692 incarvillateine c 15488887 C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)O[C@@H]5C[C@H]6[C@H](CN(C[C@H]6[C@@H]5C)C)C)C7=CC=C(C=C7)O)C C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)O[C@@H]5C[C@H]6[C@H](CN(C[C@H]6[C@@H]5C)C)C)C7=CC=C(C=C7)O)C 2 TCMID_I_11005 itcm_i_33692 33693 rupestrenol 15489126 C[C@@H]1CC[C@H]([C@H]2[C@H]1CCC(=C2)C)C(=C)CO C[C@@H]1CC[C@H]([C@H]2[C@H]1CCC(=C2)C)C(=C)CO 0 TCMID_I_19054 itcm_i_33693 33694 2,3-dihydrodauriporphine 15489512 COC1=CC2=C(C=C1)C3=NCCC4=C3C(=C(C(=C4OC)OC)OC)C2=O COC1=CC2=C(C=C1)C3=NCCC4=C3C(=C(C(=C4OC)OC)OC)C2=O 2 TCMID_I_5580 itcm_i_33694 33695 tyraminoporphine 15489513 COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)NCCC5=CC=C(C=C5)O)C2=O COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)NCCC5=CC=C(C=C5)O)C2=O 4 TCMID_I_22143 itcm_i_33695 33696 clandonoside 15489522 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O)O C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O)O 0 TCMID_I_3786 itcm_i_33696 33697 1-o-methylglobuxanthone 15489701 CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC=C3O)OC)O CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC=C3O)OC)O 3 TCMID_I_14459 itcm_i_33697 33698 dihydroechioidinin 15491078 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3O)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3O)O 2 TCMID_I_5603 itcm_i_33698 33699 6-geranylgeranyl 8'-methyl-6,8'-diapocaroten-6,8'-dioate 15491080 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C)/C)/C)/C)C 0 TCMID_I_8316 itcm_i_33699 33700 6-geranylgeranyl 6'-methyl-(9'e)-6,6'-diapocaro-ten-6,6'-dioate 15491081 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)OC)/C)/C)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)OC)/C)/C)/C)/C)/C)C 0 TCMID_I_8317 itcm_i_33700 33701 4,11,11-trimethyl-methylene bicyclo[7.2.0] undec-4-ene 15491228 C[C@@H]1CCC[C@]12C[C@@H](CCC2=C)C(=C)C C[C@@H]1CCC[C@]12C[C@@H](CCC2=C)C(=C)C 0 TCMID_I_32144 itcm_i_33701 33702 sagecoumarin 15491283 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O 4 TCMID_I_19108 itcm_i_33702 33703 cordianone 15508092 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)C)O)(C)C)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)C)O)(C)C)C)C 0 TCMID_I_4044 itcm_i_33703 33704 cordial b 15508093 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)C)C 0 TCMID_I_4042 itcm_i_33704 33705 cordial c 15508094 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)O)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)C=O)C)C)(C)C)O)C)C 0 TCMID_I_4043 itcm_i_33705 33706 celaphanol b 15511428 C[C@@]1(CCC[C@]2(C1=C(C(=O)C3=CC(=C(C=C32)OC)O)O)C)CO C[C@@]1(CCC[C@]2(C1=C(C(=O)C3=CC(=C(C=C32)OC)O)O)C)CO 1 TCMID_I_3363 itcm_i_33706 33707 (E)-2-Methyl-2-butenoic acid 2-[2-(hydroxymethyl)oxiranyl]-5-methylphenyl ester 15512552 C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C2(CO2)CO 1 TCMID_I_7145 itcm_i_33707 33708 5β-hydroxybufotalin 15513540 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O)O CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O)O 1 TCMID_I_9860 itcm_i_33708 33709 12β-hydroxyresibufogenin 15513541 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O 1 TCMID_I_10671 itcm_i_33709 33710 12β-hydroxycinobufagin 15513542 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6 CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6 1 TCMID_I_9917 itcm_i_33710 33711 19-hydroxydesacetylcinobufagin 15513543 C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO 1 TCMID_I_9992 itcm_i_33711 33712 desacetylcinobufotalin 15513544 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O)O C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O)O 1 TCMID_I_5238 itcm_i_33712 33713 (9'z)-3-methoxy-3'-hydroxy-5',6'-epoxy-5',6'-dihydro-5,6-seco-4,6-cyclo-β,β-caroten-5-one 15515566 C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C 0 TCMID_I_13950 itcm_i_33713 33714 (all-e)-3-methoxy-3'-hydroxy-5',6'-epoxy-5',6'-dihydro-5,6-seco-4,6-cyclo-β,β-caroten-5-one 15515567 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C 0 TCMID_I_13949 itcm_i_33714 33715 14β,15β-epoxy-21β-hydroxyserratan-3-one 15515675 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CCC(=O)C3(C)C)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CCC(=O)C3(C)C)C 0 TCMID_I_7144 itcm_i_33715 33716 13α,14α-epoxy-21α-methoxyserratan-3-one 15515676 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)OC)C)(CCC(=O)C3(C)C)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)OC)C)(CCC(=O)C3(C)C)C 0 TCMID_I_7168 itcm_i_33716 33717 1,2-dehydrocycloparvifloralone 15519442 CC1=CC[C@]2([C@@]13C[C@@]4([C@]([C@@]2(COC([C@@H]3O)O4)C)(C)O)O)O CC1=CC[C@]2([C@@]13C[C@@]4([C@]([C@@]2(COC([C@@H]3O)O4)C)(C)O)O)O 0 TCMID_I_4895 itcm_i_33717 33718 hydrachine a 15519707 C1C[C@@H]([C@H]2CC(=O)C[C@H](N2C1)N3C=NC4=CC=CC=C4C3=O)O C1C[C@@H]([C@H]2CC(=O)C[C@H](N2C1)N3C=NC4=CC=CC=C4C3=O)O 2 TCMID_I_9697 itcm_i_33718 33719 Elfvingic acid G 15540519 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]2(C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]2(C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)O 0 TCMID_I_38770 itcm_i_33719 33720 cimigenol 3-o-α-l-arabinopyranoside 15541911 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O 0 TCMID_I_3659 itcm_i_33720 33721 agallochin b 15543014 CC1=C([C@@]2(CCC(=O)C([C@H]2CC1)(C)C)C)CC[C@@](C)(C(CCl)O)O CC1=C([C@@]2(CCC(=O)C([C@H]2CC1)(C)C)C)CC[C@@](C)(C(CCl)O)O 0 TCMID_I_685 itcm_i_33721 33722 agallochin c 15543015 CC1=C([C@@]2(CC[C@@H](C([C@H]2CC1)(C)C)O)C)CC[C@@](C)(C(CCl)O)O CC1=C([C@@]2(CC[C@@H](C([C@H]2CC1)(C)C)O)C)CC[C@@](C)(C(CCl)O)O 0 TCMID_I_686 itcm_i_33722 33723 agallochin e 15543017 C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2(CC(=O)OC3(C)C)C)C)C=C C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2(CC(=O)OC3(C)C)C)C)C=C 0 TCMID_I_688 itcm_i_33723 33724 kuhistanicaol d 15545787 CC1=C[C@@H]([C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C)O CC1=C[C@@H]([C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C)O 1 TCMID_I_12310 itcm_i_33724 33725 kuhistanicaol f 15545788 CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@H]1O)C)OC(=O)C3=CC=C(C=C3)OC CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@H]1O)C)OC(=O)C3=CC=C(C=C3)OC 1 TCMID_I_12312 itcm_i_33725 33726 (24e)-3α-hydroxy-17,14-friedo-lanostan-8,14,24-trien-26-oicacid 15546292 C[C@H](CC/C=C(\C)/C(=O)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_10127 itcm_i_33726 33727 3,5-dimethoxy-2'',2''-dimethylpyrano-(5'',6'':8,7)-flavone 15546329 CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C(=C(O3)C4=CC=CC=C4)OC)C CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C(=C(O3)C4=CC=CC=C4)OC)C 3 TCMID_I_6221 itcm_i_33727 33728 10α-hydroxycadin-4-en-15-al 15548660 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C=O)(C)O CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C=O)(C)O 0 TCMID_I_9870 itcm_i_33728 33729 secoorthosiphol b 15548728 CC(=O)O[C@@H]1C[C@H]([C@]([C@@H]2[C@@]1(C(=O)[C@@](C[C@H]2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)OC CC(=O)O[C@@H]1C[C@H]([C@]([C@@H]2[C@@]1(C(=O)[C@@](C[C@H]2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)OC 1 TCMID_I_19615 itcm_i_33729 33730 1H-Cycloprop[e]azulene 15549266 C1C2=CC=CC3=CC=CC3=C21 C1C2=CC=CC3=CC=CC3=C21 0 TCMID_I_36579 itcm_i_33730 33731 isothalmidine 15549706 CN1CCC2=CC(=C3C4=CC5=C(C=C4OC)C(=CN(C5CC6=CC=C(C=C6)OC7=C(C=CC(=C7)CC1C2=C3O)O)C=O)OC)OC CN1CCC2=CC(=C3C4=CC5=C(C=C4OC)C(=CN(C5CC6=CC=C(C=C6)OC7=C(C=CC(=C7)CC1C2=C3O)O)C=O)OC)OC 4 TCMID_I_11734 itcm_i_33731 33732 4-hydroxy-2',4'-dimethoxydihydrochalcone 15549893 COC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)O)OC COC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)O)OC 2 TCMID_I_10017 itcm_i_33732 33733 4,5-methylenedioxy-4'-hydroxy-2-aldehyde-[1,1'-biphenyl] 15549895 C1OC2=C(O1)C=C(C(=C2)C=O)C3=CC=C(C=C3)O C1OC2=C(O1)C=C(C(=C2)C=O)C3=CC=C(C=C3)O 2 TCMID_I_14362 itcm_i_33733 33734 4'-hydroxy-7-methoxyflavan-3-ol 15549896 COC1=CC2=C(C[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C=C1 COC1=CC2=C(C[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C=C1 2 TCMID_I_10403 itcm_i_33734 33735 clausine m 15550280 COC(=O)C1=CC2=C(C=C1)NC3=C2C=CC(=C3)O COC(=O)C1=CC2=C(C=C1)NC3=C2C=CC(=C3)O 3 TCMID_I_3800 itcm_i_33735 33736 clausine p 15550281 CC1=CC2=C(C=C1OC)NC3=C2C=CC=C3OC CC1=CC2=C(C=C1OC)NC3=C2C=CC=C3OC 3 TCMID_I_3803 itcm_i_33736 33737 clausine q 15550282 COC1=CC(=CC2=C1NC3=C2C=CC(=C3)O)C=O COC1=CC(=CC2=C1NC3=C2C=CC(=C3)O)C=O 3 TCMID_I_3804 itcm_i_33737 33738 clausine r 15550283 COC(=O)C1=CC2=C(C(=C1)O)NC3=C2C=CC(=C3)O COC(=O)C1=CC2=C(C(=C1)O)NC3=C2C=CC(=C3)O 3 TCMID_I_3805 itcm_i_33738 33739 clausine s 15550284 CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O CC(=C)C(CC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)O 3 TCMID_I_3806 itcm_i_33739 33740 clausine u 15550285 CC(C)(C(CC1=C(C(=CC2=C1NC3=C2C=CC(=C3)O)C=O)O)O)O CC(C)(C(CC1=C(C(=CC2=C1NC3=C2C=CC(=C3)O)C=O)O)O)O 3 TCMID_I_3807 itcm_i_33740 33741 5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,14,24-trienolide 15550331 C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)CC[C@]6([C@@]3(C(=O)C=CC6)C)O C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)CC[C@]6([C@@]3(C(=O)C=CC6)C)O 0 TCMID_I_7127 itcm_i_33741 33742 cyclo-(leu-tyr) 15550385 CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O 1 TCMID_I_4508 itcm_i_33742 33743 1α,2β,4β-trihydroxypseudoguaian-6β,12-olide 15550551 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](C[C@@H]3O)O)O)C)OC(=O)C2=C C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](C[C@@H]3O)O)O)C)OC(=O)C2=C 0 TCMID_I_21826 itcm_i_33743 33744 9-o-deacetylanthemolide d 15551282 CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C)O)(C)O CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C)O)(C)O 0 TCMID_I_4714 itcm_i_33744 33745 2α,3β,7β-trihydroxy-11α-methoxyurs-12-en-28-oicacid 15552098 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)OC)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)OC)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_21773 itcm_i_33745 33746 acoronene 15558294 C[C@H]1CC(=O)[C@@H]([C@]12CC=C(C(=O)C2)C)C(C)C C[C@H]1CC(=O)[C@@H]([C@]12CC=C(C(=O)C2)C)C(C)C 0 TCMID_I_566 itcm_i_33746 33747 saracocine 15558625 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C 0 TCMID_I_19339 itcm_i_33747 33748 papaverrubine a 15558631 CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@H](O1)C5=CC6=C(C=C5CCN4)OCO6 CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@H](O1)C5=CC6=C(C=C5CCN4)OCO6 2 TCMID_I_16612 itcm_i_33748 33749 14,15-dihydrovirosecurinine 15559001 C1CCN2[C@@H]3CCC4=CC(=O)O[C@]4(C3)[C@H]2C1 C1CCN2[C@@H]3CCC4=CC(=O)O[C@]4(C3)[C@H]2C1 0 TCMID_I_5737 itcm_i_33749 33750 Friedelane 15559345 C[C@H]1CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C C[C@H]1CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C 0 TCMID_I_32712 | TCMID_I_39233 itcm_i_33750 33751 holarrhidine 15559632 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)CO)N C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)CO)N 0 TCMID_I_9585 | TCMID_I_9586 itcm_i_33751 33752 isoambreinolide 15559824 C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C 0 TCMID_I_11205 itcm_i_33752 33753 oemeroline 15559920 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)O)OCO3 2 TCMID_I_37368 itcm_i_33753 33754 isolysergicacid 15559956 CN1C[C@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O CN1C[C@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O 2 TCMID_I_11513 itcm_i_33754 33755 lantadene b 15560077 CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C 0 TCMID_I_12486 itcm_i_33755 33756 3β,16β-dihydroxy-olean-12-en-15-one 15560274 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O 0 TCMID_I_6061 itcm_i_33756 33757 gypsogenic,acid 15560324 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O 0 TCMID_I_28743 MOL003515 itcm_i_33757 33758 speciociliatine 15560576 CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC 2 TCMID_I_20122 itcm_i_33758 33759 1-o-octadecanoyl glycerol 15560611 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O 0 TCMID_I_15941 MOL010928 itcm_i_33759 33760 (+)-(3r)-3-hydroxy-4,4-dimethyl-4-butyrol-actone 15565117 CC1([C@@H](CC(=O)O1)O)C CC1([C@@H](CC(=O)O1)O)C 0 TCMID_I_10047 itcm_i_33760 33761 (+)-8-hydroxyhexadecanoic,acid 15569774 CCCCCCCC[C@H](CCCCCCC(=O)O)O CCCCCCCC[C@H](CCCCCCC(=O)O)O 0 TCMID_I_29740 itcm_i_33761 33762 7α-hydroxycholesterol 15571096 C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_9903 itcm_i_33762 33763 procyanidin b2-3'-o-gallate 15593124 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 5 TCMID_I_17867 | TCMID_I_17873 | TCMID_I_17875 itcm_i_33763 33764 mulberrofuran r 15596185 CC1=CC(=C(C(=C1)C2=C(C=C(C=C2O)C3=CC4=C(O3)C=C(C=C4)O)O)O)C5=C(C=C(C=C5)O)O CC1=CC(=C(C(=C1)C2=C(C=C(C=C2O)C3=CC4=C(O3)C=C(C=C4)O)O)O)C5=C(C=C(C=C5)O)O 5 TCMID_I_15044 itcm_i_33764 33765 marsformoxide B 15598266 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]5(C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C)C)C)C CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]5(C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C)C)C)C 0 TCMID_I_39426 itcm_i_33765 33766 soyacerebroside ii 15599558 CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O 0 TCMID_I_20098 | TCMID_I_29593 itcm_i_33766 33767 celebroside 15599560 CCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CC/C=C\CCCCCCCCC)O)O CCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CC/C=C\CCCCCCCCC)O)O 0 TCMID_I_3371 itcm_i_33767 33768 Clovane-2β,9α-diol 15599878 C[C@@]12CC[C@@H]3[C@@](C1)(CC[C@H]2O)[C@H](CC3(C)C)O C[C@@]12CC[C@@H]3[C@@](C1)(CC[C@H]2O)[C@H](CC3(C)C)O 0 TCMID_I_37429 | TCMID_I_39732 itcm_i_33768 33769 18-nordehydroabietan-4alpha-ol 15605917 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C 1 TCMID_I_31723 itcm_i_33769 33770 murrayanone 15609899 CC(C)C(=O)CC1=C(C(=C(C2=C1OC(=O)C=C2)OC)OC)OC CC(C)C(=O)CC1=C(C(=C(C2=C1OC(=O)C=C2)OC)OC)OC 2 TCMID_I_15112 itcm_i_33770 33771 α-oxyvaline 15610033 CC(C)[C@@](C(=O)O)(N)O CC(C)[C@@](C(=O)O)(N)O 0 TCMID_I_16469 | TCMID_I_16470 itcm_i_33771 33772 (E)-7-methyl-1,6-dioxaspiro[4,5]decanc 15613616 CCC1CCC2(O1)CCCC(O2)C CCC1CCC2(O1)CCCC(O2)C 0 TCMID_I_42277 itcm_i_33772 33773 geranyl-1-O-α-L-arabinofuranosyl-(1→6)-β-D-glucopyranoside 15624181 CC(=CCC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)/C)C CC(=CCC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)/C)C 0 TCMID_I_39926 itcm_i_33773 33774 aristola-1(10),8-diene 15625232 C[C@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3(C)C)C=C2)C C[C@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3(C)C)C=C2)C 0 TCMID_I_26564 itcm_i_33774 33775 3-o-α-l-arabinopyranosyloleanolicacid 15625540 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_1576 itcm_i_33775 33776 icariside b1 15628136 CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O 0 TCMID_I_10942 | TCMID_I_20251 itcm_i_33776 33777 tricyclohumuladiol 15647027 C[C@@]1(CC[C@H]([C@@]2(C[C@@H]2[C@@H]3[C@@H]1CC3(C)C)C)O)O C[C@@]1(CC[C@H]([C@@]2(C[C@@H]2[C@@H]3[C@@H]1CC3(C)C)C)O)O 0 TCMID_I_21584 itcm_i_33777 33778 hericenone c 15658905 CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC 1 TCMID_I_9430 itcm_i_33778 33779 hericenone d 15658906 CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC 1 TCMID_I_9431 itcm_i_33779 33780 hericenone e 15658907 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC(=O)C=C(C)C)OC 1 TCMID_I_9432 itcm_i_33780 33781 3'-methoxylupinifolin 15677603 CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C 2 TCMID_I_37831 itcm_i_33781 33782 ent-2α,14α,15β,16s,17-pentahydroxy kaurane 15677841 C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)[C@@H]4O)(CO)O)(C)CO)O C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)[C@@H]4O)(CO)O)(C)CO)O 0 TCMID_I_16836 itcm_i_33782 33783 5'-hydroxy-isomucronulatol-2',5'-di-o-glucoside 15689654 COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_10250 itcm_i_33783 33784 7,3'-dihydroxy-2',4'-dimethoxyisoflavan-7-o-beta-d-glucoside 15689656 COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC 2 TCMID_I_25964 itcm_i_33784 33785 icariside a1 15690608 COC1=C(C(=C2C(=C1)CCC3=CC(=C(C=C32)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC COC1=C(C(=C2C(=C1)CCC3=CC(=C(C=C32)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC 2 TCMID_I_10940 itcm_i_33785 33786 italicene 15690922 CC1CCC2C13CCC(=CC3C2(C)C)C CC1CCC2C13CCC(=CC3C2(C)C)C 0 TCMID_I_30412 itcm_i_33786 33787 rehmapicrogenin A 15693863 CC1=C(C(CC[C@H]1O)(C)C)C(=O)O CC1=C(C(CC[C@H]1O)(C)C)C(=O)O 0 TCMID_I_35194 itcm_i_33787 33788 dihydroxy-β-ionone 15693868 CC(=O)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O CC(=O)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O 0 TCMID_I_35196 itcm_i_33788 33789 trihydroxy-bionone 15693869 CC(=O)/C=C/[C@@]1([C@](CC[C@@H](C1(C)C)O)(C)O)O CC(=O)/C=C/[C@@]1([C@](CC[C@@H](C1(C)C)O)(C)O)O 0 TCMID_I_35197 itcm_i_33789 33790 otogirin 15694257 CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C 1 TCMID_I_16257 itcm_i_33790 33791 16-carboxytotarol 15694359 CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O 1 TCMID_I_3185 itcm_i_33791 33792 morusignin e 15705036 CC(=CCC1=C2C(=C(C3=C1OC4=C(C=CC(=C4C3=O)O)O)O)CC(O2)C(C)(C)O)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C=CC(=C4C3=O)O)O)O)CC(O2)C(C)(C)O)C 3 TCMID_I_14977 itcm_i_33792 33793 isoduinnianol 15714606 C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C 3 TCMID_I_26892 itcm_i_33793 33794 10-o-benzoylscandoside,methyl,ester 15714685 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 TCMID_I_29603 itcm_i_33794 33795 2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclo-hexadien-1-one 15715950 CC1=C(C(C=C(C1=O)O)(C)C)C=O CC1=C(C(C=C(C1=O)O)(C)C)C=O 0 TCMID_I_21942 | TCMID_I_41110 itcm_i_33795 33796 hexacosanyl caffeate 15719485 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O 1 TCMID_I_9480 itcm_i_33796 33797 (?)-aptosimon 15726240 C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6 C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@@H]2C5=CC6=C(C=C5)OCO6 2 TCMID_I_1537 | TCMID_I_28614 itcm_i_33797 33798 15-epi-sibiricinone d 15726753 C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)O C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)O 0 TCMID_I_7019 itcm_i_33798 33799 sibiricinone d 15726754 C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)OC)(CCCC2(C)C)C)O C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)OC)(CCCC2(C)C)C)O 0 TCMID_I_19846 itcm_i_33799 33800 (3beta)-3-hydroxylanosta-8,24-diene-7,11-dione 15730316 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_28114 itcm_i_33800 33801 Ciryneol A 15730329 CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)O CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)O 0 TCMID_I_32717 itcm_i_33801 33802 Ciryneol B 15730330 CCCC#CC#CC(C(C(CCCCCC=C)OC)O)O CCCC#CC#CC(C(C(CCCCCC=C)OC)O)O 0 TCMID_I_34817 itcm_i_33802 33803 Ciryneol C 15730331 CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O 0 TCMID_I_32718 itcm_i_33803 33804 6-prenylisocaviunin 15730565 CC(=CCC1=C(C2=C(C(=C1O)OC)OC=C(C2=O)C3=CC(=C(C=C3OC)OC)OC)O)C CC(=CCC1=C(C2=C(C(=C1O)OC)OC=C(C2=O)C3=CC(=C(C=C3OC)OC)OC)O)C 3 TCMID_I_17820 itcm_i_33804 33805 tristin 15736297 COC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)O)O)O COC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)O)O)O 2 TCMID_I_22025 itcm_i_33805 33806 saccatoside 15736668 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O 1 TCMID_I_19089 itcm_i_33806 33807 6-o-α-l-(2''-o-trans-p-methoxycinmoyl)rhamnopyranosylcatalpol 15736671 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O)O 1 TCMID_I_13885 itcm_i_33807 33808 6-o-α-l-(3''-o-trans-p-methoxycinmoyl)rhamnopyranosylcatalpol 15736672 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O 1 TCMID_I_13886 itcm_i_33808 33809 5'-prenyllicodione 15742117 CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC=C(C=C2)O)C 2 TCMID_I_17822 itcm_i_33809 33810 glycyrdione b 15742119 CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC3=C(C=C2)OC(C=C3)(C)C)C CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC3=C(C=C2)OC(C=C3)(C)C)C 2 TCMID_I_8835 itcm_i_33810 33811 phyllanthusiin e 15742123 C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O C1C2=C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O1)CC(=O)O 2 TCMID_I_17207 itcm_i_33811 33812 2'- hydroxy- 4', 6'- dimethoxy- 3'- methylchalcone 15747330 CC1=C(C(=C(C=C1OC)OC)C(=O)CCC2=CC=CC=C2)O CC1=C(C(=C(C=C1OC)OC)C(=O)CCC2=CC=CC=C2)O 2 TCMID_I_42420 itcm_i_33812 33813 bryonolol 15756408 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO 0 TCMID_I_28274 itcm_i_33813 33814 bryononic acid 15756414 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C(=O)O 0 TCMID_I_25985 | TCMID_I_29338 itcm_i_33814 33815 c-veratroylglycol 15765124 COC1=C(C=CC(=C1)C(=O)C(CO)O)O COC1=C(C=CC(=C1)C(=O)C(CO)O)O 1 TCMID_I_26571 itcm_i_33815 33816 myricericacid c 15767725 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)O 2 TCMID_I_15161 itcm_i_33816 33817 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(methyl)-phthalene 15786170 CC1=CCC[C@]2([C@H]1C[C@@](CC2)(C(C)C)O)C CC1=CCC[C@]2([C@H]1C[C@@](CC2)(C(C)C)O)C 0 TCMID_I_29333 itcm_i_33817 33818 α-kudinlactone 15786200 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O 0 TCMID_I_12293 itcm_i_33818 33819 25-o-acetylcimigenol-3-o-beta-d-galactoyranoside 15786373 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)OC(=O)C C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)OC(=O)C 0 TCMID_I_29909 itcm_i_33819 33820 (e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-olacetate 15790737 CC(=O)OCC/C=C/C1=CC(=C(C=C1)OC)OC CC(=O)OCC/C=C/C1=CC(=C(C=C1)OC)OC 1 TCMID_I_6279 itcm_i_33820 33821 2,2,4,4-tetramethyl-6-(2-methyl-1-oxopropyl)-1,3,5-cyclohexanetrione 15800949 CC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C CC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C 0 TCMID_I_21184 | TCMID_I_29563 itcm_i_33821 33822 rosmadial 15801061 CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@@H]3C=O)(C)C)C(=O)O2)O CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@@H]3C=O)(C)C)C(=O)O2)O 1 TCMID_I_18906 itcm_i_33822 33823 vibsanin b 15817377 CC(=CCC[C@]\1(C/C=C(\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C CC(=CCC[C@]\1(C/C=C(\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C 0 TCMID_I_22426 itcm_i_33823 33824 2,3-epoxybakuchiol 15818782 CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C 1 TCMID_I_41111 itcm_i_33824 33825 leopersin n 15834303 CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@@]5(O4)C[C@@H](OC5)OC)C)(C(=O)O2)C)C CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@@]5(O4)C[C@@H](OC5)OC)C)(C(=O)O2)C)C 0 TCMID_I_12654 itcm_i_33825 33826 15-epi-leopersin o 15834304 C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)C)(C)CO)O C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)C)(C)CO)O 0 TCMID_I_6948 itcm_i_33826 33827 leopersin o 15834305 C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)C)(C)CO)O C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)C)(C)CO)O 0 TCMID_I_12655 itcm_i_33827 33828 leopersin p 15834665 C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)CC(=O)OC4)C)(C)CO)O C[C@@H]1[C@H](C(=O)[C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)CC(=O)OC4)C)(C)CO)O 0 TCMID_I_12656 itcm_i_33828 33829 leopersin q 15834666 C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)C)(C)CO)O C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)C)(C)CO)O 0 TCMID_I_12657 itcm_i_33829 33830 15-epi-leopersin q 15834667 C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)C)(C)CO)O C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)C)(C)CO)O 0 TCMID_I_6949 itcm_i_33830 33831 deacetylpicraline-3,4,5-trimethoxybenzoat 15837283 C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC 2 TCMID_I_4767 itcm_i_33831 33832 3'-methoxypongapin 15838767 COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C5=C(C=C4)OC=C5)OC COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C5=C(C=C4)OC=C5)OC 4 TCMID_I_14067 itcm_i_33832 33833 [6]-gingerdiol 15839040 CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O 1 TCMID_I_29667 itcm_i_33833 33834 dehydro-delta-tocopherol 15839186 CC1=CC(=CC2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)O CC1=CC(=CC2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 TCMID_I_26213 itcm_i_33834 33835 8β,10β-dihydroxy-6β-methoxyeremophil-7(11)-en-12,8α-olide 15840704 C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)OC)C)O C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)OC)C)O 0 TCMID_I_5976 itcm_i_33835 33836 5β,11β-dihydroxy-ros-15-ene 15884547 C[C@@]1(C[C@H]2CC[C@]3([C@H]([C@@]2([C@H](C1)O)C)CCCC3(C)C)O)C=C C[C@@]1(C[C@H]2CC[C@]3([C@H]([C@@]2([C@H](C1)O)C)CCCC3(C)C)O)C=C 0 TCMID_I_6108 itcm_i_33836 33837 5β,12β-dihydroxy-ros-15-ene 15884548 C[C@@]1(C[C@H]2CC[C@]3([C@H]([C@@]2(C[C@H]1O)C)CCCC3(C)C)O)C=C C[C@@]1(C[C@H]2CC[C@]3([C@H]([C@@]2(C[C@H]1O)C)CCCC3(C)C)O)C=C 0 TCMID_I_6109 itcm_i_33837 33838 11β-hydroxy-7-oxo-rosa-5,15-diene 15884549 C[C@@]1(C[C@H]2C(=O)C=C3[C@H]([C@@]2([C@H](C1)O)C)CCCC3(C)C)C=C C[C@@]1(C[C@H]2C(=O)C=C3[C@H]([C@@]2([C@H](C1)O)C)CCCC3(C)C)C=C 0 TCMID_I_10581 itcm_i_33838 33839 1α,6β,8α,13-tetraacetoxy-9α-benzoyloxy-2α-hydroxy-β-dihydroagarofuran 15884550 C[C@@]1(C[C@H]2C(=O)C[C@]3([C@H]([C@@]2([C@H](C1)O)C)[C@H](CCC3(C)C)O)O)C=C C[C@@]1(C[C@H]2C(=O)C[C@]3([C@H]([C@@]2([C@H](C1)O)C)[C@H](CCC3(C)C)O)O)C=C 0 TCMID_I_21009 | TCMID_I_21119 | TCMID_I_21813 itcm_i_33839 33840 eurycolactone b 15884868 C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3(C(=O)C(=C4C)Cl)C)C)O C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3(C(=O)C(=C4C)Cl)C)C)O 0 TCMID_I_7639 itcm_i_33840 33841 alstonoxine b 15884899 CC(C[C@@H]1C[C@H]2[C@]3(C[C@@H]([C@@H]1CO)N2)C4=CC=CC=C4N(C3=O)C)O CC(C[C@@H]1C[C@H]2[C@]3(C[C@@H]([C@@H]1CO)N2)C4=CC=CC=C4N(C3=O)C)O 1 TCMID_I_1004 itcm_i_33841 33842 rdoguaianone e 15884945 C[C@@H]1CC(=O)C2=C1C=C([C@H](C[C@@]2(C)O)O)C(C)C C[C@@H]1CC(=O)C2=C1C=C([C@H](C[C@@]2(C)O)O)C(C)C 0 TCMID_I_26548 itcm_i_33842 33843 rdoguaianone f 15884946 C[C@@H]1CC(=O)C2=C1C=C([C@@H](C[C@]2(C)O)O)C(C)C C[C@@H]1CC(=O)C2=C1C=C([C@@H](C[C@]2(C)O)O)C(C)C 0 TCMID_I_26547 itcm_i_33843 33844 rdoguaianone g 15884947 C[C@@H]1CC(=O)C2=C1C=C([C@H](C[C@]2(C)O)O)C(C)C C[C@@H]1CC(=O)C2=C1C=C([C@H](C[C@]2(C)O)O)C(C)C 0 TCMID_I_26546 itcm_i_33844 33845 rdoguaianone h 15884948 C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)(C)O C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)(C)O 0 TCMID_I_26545 itcm_i_33845 33846 (2e)-2,6-dimethyl-2,5-heptadienoicacid 15885837 CC(=CC/C=C(\C)/C(=O)O)C CC(=CC/C=C(\C)/C(=O)O)C 0 TCMID_I_6353 itcm_i_33846 33847 (3 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CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CCC(O4)(C(C)(C)O)O)C)C)C 0 TCMID_I_744 itcm_i_33851 33852 12-methoxydihydrocostus lactone 15894247 COC[C@@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O COC[C@@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O 0 TCMID_I_31536 itcm_i_33852 33853 3,3,-bis(3,4-dihydro-4-hydroxy-6-me-thoxy-2h-1-benzopyran) 15894287 COC1=CC2=C(C=C1)OC[C@@H]([C@@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC COC1=CC2=C(C=C1)OC[C@@H]([C@@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC 2 TCMID_I_27978 | TCMID_I_41975 MOL009386 itcm_i_33853 33854 taxinine a 11,12-epoxide 15894355 CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3([C@](C2(C)C)(O3)[C@H]([C@@H]([C@]4([C@H]1C(=C)[C@H](CC4)O)C)OC(=O)C)OC(=O)C)C CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3([C@](C2(C)C)(O3)[C@H]([C@@H]([C@]4([C@H]1C(=C)[C@H](CC4)O)C)OC(=O)C)OC(=O)C)C 0 TCMID_I_20783 itcm_i_33854 33855 5α-lanosta-7,9(11),24-triene-3α,23-diol 15894357 CC(=CCC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C CC(=CCC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C 0 TCMID_I_12482 | TCMID_I_16359 itcm_i_33855 33856 fomitopsicacid b 15894358 CC(=CCC[C@@H](COC(=O)CC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C CC(=CCC[C@@H](COC(=O)CC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C 0 TCMID_I_7861 itcm_i_33856 33857 dymacrin k 15894660 C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 TCMID_I_6654 itcm_i_33857 33858 dymacrin b 15894662 C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=C[C@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=C[C@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 TCMID_I_6645 itcm_i_33858 33859 dymacrin c 15894663 C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C 0 TCMID_I_6646 itcm_i_33859 33860 dymacrin e 15894664 C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)C=O)O)C)C)C C[C@@H](CC(=O)C=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)C=O)O)C)C)C 0 TCMID_I_6648 itcm_i_33860 33861 dymacrin f 15894665 C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)CO)O)C)C)C C[C@@H](C[C@H](C=C(C)C)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@]4(C)CO)O)C)C)C 0 TCMID_I_6649 itcm_i_33861 33862 dymacrin h 15894667 C[C@@H](CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H](CC(=O)[C@]5(C)CO)O)C)C)C C[C@@H](CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H](CC(=O)[C@]5(C)CO)O)C)C)C 0 TCMID_I_6651 itcm_i_33862 33863 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CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C 0 TCMID_I_2204 itcm_i_33872 33873 3α,7β-dibenzoyloxy-6β-hydroxy-tropane 15908522 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]([C@H]2O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]([C@H]2O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4 2 TCMID_I_5384 itcm_i_33873 33874 asterin b 15908860 CN[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=CC=C4)CCN3CC6CC6)O CN[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=CC=C4)CCN3CC6CC6)O 1 TCMID_I_1923 itcm_i_33874 33875 cyphylloside 15922410 CC(=O)[C@H]1CCC(=O)[C@]1(C)[C@@H](C[C@H]2C(=O)C=C[C@]3([C@@]2(CC[C@@H](C3)O)C)O)OC(=O)/C=C/C4=CC=CC=C4 CC(=O)[C@H]1CCC(=O)[C@]1(C)[C@@H](C[C@H]2C(=O)C=C[C@]3([C@@]2(CC[C@@H](C3)O)C)O)OC(=O)/C=C/C4=CC=CC=C4 1 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C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@]23[C@H]1CCC(=C3)C)C C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@]23[C@H]1CCC(=C3)C)C 0 TCMID_I_5586 itcm_i_33879 33880 sculponeatin a 15922655 C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)O C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)O 0 TCMID_I_19559 itcm_i_33880 33881 parvifolinoicacid 15928190 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)OCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)OCCC(=O)O 1 TCMID_I_16674 itcm_i_33881 33882 6'-o-galloylprusin 15939043 C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O 2 TCMID_I_8113 itcm_i_33882 33883 9(e)-11-hydroxy-beta-santalol 15939527 C[C@]1([C@H]2CC[C@H](C2)C1=C)C/C=C/[C@@](C)(CO)O C[C@]1([C@H]2CC[C@H](C2)C1=C)C/C=C/[C@@](C)(CO)O 0 TCMID_I_26576 itcm_i_33883 33884 stilbostemin i 15939543 COC1=CC(=CC(=C1)C(C(C2=CC=CC=C2)O)OC3C(C(C(C(O3)CO)O)O)O)OC COC1=CC(=CC(=C1)C(C(C2=CC=CC=C2)O)OC3C(C(C(C(O3)CO)O)O)O)OC 2 TCMID_I_26165 itcm_i_33884 33885 (+)-pinoresinol-di-3,3-dimethylallyl ether 15939625 CC(=CCOC1=C(C=C(C=C1)[C@@H]2C3CO[C@@H](C3CO2)C4=CC(=C(C=C4)OCC=C(C)C)OC)OC)C CC(=CCOC1=C(C=C(C=C1)[C@@H]2C3CO[C@@H](C3CO2)C4=CC(=C(C=C4)OCC=C(C)C)OC)OC)C 2 TCMID_I_17397 itcm_i_33885 33886 stilbostemin h 15939633 CC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)CCC3=CC=C(C=C3)OC)O CC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)CCC3=CC=C(C=C3)OC)O 2 TCMID_I_26166 itcm_i_33886 33887 9(e)-11-hydroxy-alpha-santalol 15939808 C[C@]1(C2C[C@H]3C1([C@H]3C2)C)C/C=C/[C@](C)(CO)O C[C@]1(C2C[C@H]3C1([C@H]3C2)C)C/C=C/[C@](C)(CO)O 0 TCMID_I_26577 itcm_i_33887 33888 7,12,13-trihydroxybisabola-3,10-diene 15939809 CC1=CC[C@H](CC1)[C@](C)(CCC=C(CO)CO)O CC1=CC[C@H](CC1)[C@](C)(CCC=C(CO)CO)O 0 TCMID_I_26578 itcm_i_33888 33889 dresioside i 15940315 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5(C(C4)CC[C@@]6(C5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)O)O)O)C)O)O)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5(C(C4)CC[C@@]6(C5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)O)O)O)C)O)O)C)C)C)O)OC)O 0 TCMID_I_6600 itcm_i_33889 33890 bockioside b 15945064 C1=CC(=CC=C1/C=C/C(=O)OCC2=C(C(=O)C=CO2)O[C@H]3[C@H]([C@H]([C@@H](C(O3)CO)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2=C(C(=O)C=CO2)O[C@H]3[C@H]([C@H]([C@@H](C(O3)CO)O)O)O)O 2 TCMID_I_2525 itcm_i_33890 33891 cyperenoic,acid 15950174 C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)C(=O)O C[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(C)C)C(=O)O 0 TCMID_I_30280 itcm_i_33891 33892 radicamine b 15953621 C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O 1 SMIT17418 TCMID_I_18510 | TCMID_I_29800 itcm_i_33892 33893 quercetin 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CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O 0 TCMID_I_32730 itcm_i_33905 33906 methylene-bis-methylphlorobutyrophenone 16046225 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O)C)O CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O)C)O 2 TCMID_I_30265 itcm_i_33906 33907 (1R)-1-Isopropenyl-4-methyl-3-cyclohexene-1beta-ol 16059268 CC1=CC[C@](CC1)(C(=C)C)O CC1=CC[C@](CC1)(C(=C)C)O 0 TCMID_I_26832 | TCMID_I_29689 itcm_i_33907 33908 13(r)-hydroxy-octadeca-(9z,11 e,15z)-trien-oicacid 16061072 CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O 0 TCMID_I_10545 itcm_i_33908 33909 decen-4-oic acid 16061106 CCCCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O CCCCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O 0 TCMID_I_25959 itcm_i_33909 33910 4,4'-diketo-3-hydroxy-β-carotene 16061231 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C 0 TCMID_I_6189 itcm_i_33910 33911 siphonein 16061273 CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C 0 TCMID_I_19949 itcm_i_33911 33912 tetrahydrolycopene 16061313 CC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)C)\C)\C)\C)/C)/C)/C)C CC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)C)\C)\C)\C)/C)/C)/C)C 0 TCMID_I_32732 itcm_i_33912 33913 phenylpropanoids 16066851 C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_39906 itcm_i_33913 33914 3,6-anhydrogalactose 16069996 C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O C1[C@H]([C@@H]([C@H](O1)[C@H](C=O)O)O)O 0 TCMID_I_1268 itcm_i_33914 33915 diosgenin-3-alpha-l-rhamnopyranosyl-beta-d-glucopyranoside 16072386 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 TCMID_I_25827 itcm_i_33915 33916 neodiospyrin 16072922 CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O 2 TCMID_I_15384 itcm_i_33916 33917 caledonicacid 16077643 CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1O[C@@H]([C@H](C2=O)C)C)(CC=C(C)C)CC=C(C)C)O 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C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_27245 itcm_i_33920 33921 (25r,22)-hydroxylwattinoside c 16079890 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 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C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C([C@H](C5=C(C=C(C(=C35)[C@@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)[C@@H]9[C@H](C1[C@H](C2=C(C=C(C=C2O)O)[C@H]2[C@@H](OC3=C2C1=C9C(=C3)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C(=CC(=C4)O)O)C1=CC=C(C=C1)O)O 12 TCMID_I_22341 itcm_i_33960 33961 quebracho 16133892 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O 10 SMIT01964 TCMID_I_32746 itcm_i_33961 33962 euphorbin D 16133920 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C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O 18 TCMID_I_32747 itcm_i_33962 33963 pg-1 16136437 CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N 2 TCMID_I_28870 itcm_i_33963 33964 vitisin b 16138152 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O 8 TCMID_I_22570 itcm_i_33964 33965 hirudin 16138839 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CN CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CN 2 TCMID_I_23218 | TCMID_I_23274 itcm_i_33965 33966 wiedemannioside d 16139154 C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC2=NCCCN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H](CC7=CC=C(C=C7)F)NC(=O)[C@@H](CC8=CC9=CC=CC=C9C=C8)NC(=O)C C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC2=NCCCN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H](CC7=CC=C(C=C7)F)NC(=O)[C@@H](CC8=CC9=CC=CC=C9C=C8)NC(=O)C 7 TCMID_I_22649 itcm_i_33966 33967 glansrin a 16139451 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O 6 TCMID_I_8503 itcm_i_33967 33968 lagerstannins B 16142456 C1[C@@H]2[C@H]([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5C(=O)O3)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C(=C5C(=O)O3)C6=C(C(=C(C=C6C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 TCMID_I_34789 itcm_i_33968 33969 parameritannin a1 16146159 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 8 TCMID_I_16642 itcm_i_33969 33970 cis-miyabenol a 16147271 C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@@H]([C@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=C9[C@H]([C@@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@@H]([C@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=C9[C@H]([C@@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O 8 TCMID_I_14882 itcm_i_33970 33971 gnemonol b 16148652 C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O 8 TCMID_I_8866 itcm_i_33971 33972 gnemonol c 16150166 C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C5=C(C=C4)O[C@@H]([C@H]5C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C5=C(C=C4)O[C@@H]([C@H]5C6=CC(=C7[C@@H]([C@H](OC7=C6)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O)O 8 TCMID_I_8867 itcm_i_33972 33973 nepalensinol g 16155009 C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@H]9[C@@H](OC1=CC(=O)C(=O)C7=C91)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@H]9[C@@H](OC1=CC(=O)C(=O)C7=C91)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O 7 TCMID_I_15472 itcm_i_33973 33974 euprostin a 16167428 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 9 TCMID_I_27482 itcm_i_33974 33975 repandusinicacid b 16170982 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O 5 TCMID_I_18610 itcm_i_33975 33976 parameritannin a2 16181284 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C8[C@H]9[C@H]([C@@](OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C8[C@H]9[C@H]([C@@](OC1=CC(=CC(=C91)O)O)(OC8=C34)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 8 TCMID_I_16643 itcm_i_33976 33977 2'-hydroxy-3',5'-diimethoxyflavanone 16196978 COC1=CC(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)O)OC COC1=CC(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)O)OC 2 TCMID_I_10012 itcm_i_33977 33978 mallotusinicacid 16201525 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O 5 TCMID_I_13431 itcm_i_33978 33979 upuphenol d 16201914 C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O 8 TCMID_I_22219 itcm_i_33979 33980 epicatechin-(2β→o→7,4β→8)epicatechin-(4α→8)-catechin-(4α→8)-epicatechin 16201928 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC7=C6[C@@H]8[C@H]([C@](O7)(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC7=C6[C@@H]8[C@H]([C@](O7)(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O 8 TCMID_I_6860 itcm_i_33980 33981 eriocalysin b 16202215 CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C 0 TCMID_I_7267 itcm_i_33981 33982 (24R,25S)-26-[(0-β-D-glucopyranosyl-(1→4)-0-)5-D-glucopyranosyl-(1→2)-0-[β-D-gkicopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy] ergost-5-en-3β-ylO-β-D-glucopyranos yl-(1→4)-0-β-D-glucopyranosyl-(1→2)-β-Dglucopyranoside 16203400 C[C@H](CC[C@@H](C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C C[C@H](CC[C@@H](C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7(CC[C@@H](C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C 0 TCMID_I_42039 itcm_i_33982 33983 quinovicacid 3β-o-β-d-quinovopyranoside 16203645 C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1 0 TCMID_I_18424 itcm_i_33983 33984 (1S,3R)-CIS-carene 16211586 C[C@@H]1C[C@H]2[C@H](C2(C)C)C=C1 C[C@@H]1C[C@H]2[C@H](C2(C)C)C=C1 0 TCMID_I_42852 MOL002547 itcm_i_33984 33985 fe3o4 16211978 O=[Fe].O=[Fe]O[Fe]=O O=[Fe].O=[Fe]O[Fe]=O 0 TCMID_I_28068 itcm_i_33985 33986 (2s)-5,7,2',5'-tetrahydroxyflavanone7-o-β-d-glucuronopyranoside 16215147 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O 2 TCMID_I_21095 itcm_i_33986 33987 diarctigenin 16215736 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)O)C4=C(C(=CC(=C4)C[C@@H]5[C@H](COC5=O)CC6=CC(=C(C=C6)OC)OC)OC)O)OC COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)O)C4=C(C(=CC(=C4)C[C@@H]5[C@H](COC5=O)CC6=CC(=C(C=C6)OC)OC)OC)O)OC 4 TCMID_I_29495 itcm_i_33987 33988 sarmentol c 16216409 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O)(C)C)O 0 TCMID_I_26631 | TCMID_I_26632 | TCMID_I_26633 itcm_i_33988 33989 sedumoside a2 16216536 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O 0 TCMID_I_26624 itcm_i_33989 33990 sedumoside b 16216537 C[C@@H]1C[C@@H](CC([C@H]1CC[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O 0 TCMID_I_26619 itcm_i_33990 33991 sedumoside g 16216607 C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O 0 TCMID_I_26611 itcm_i_33991 33992 sedumoside d 16216661 C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O 0 TCMID_I_26617 itcm_i_33992 33993 sarmentoic acid 16216665 C[C@@H]1C[C@H](CC([C@H]1CC[C@H](C(=O)O)O)(C)C)O C[C@@H]1C[C@H](CC([C@H]1CC[C@H](C(=O)O)O)(C)C)O 0 TCMID_I_26634 itcm_i_33993 33994 sedumoside a1 16216666 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_26625 itcm_i_33994 33995 sedumoside f1 16216755 C[C@@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O 0 TCMID_I_26613 itcm_i_33995 33996 sedumoside a3 16216766 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O 0 TCMID_I_26623 itcm_i_33996 33997 sedumoside c 16216767 C[C@@H]1CC(=O)CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C C[C@@H]1CC(=O)CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 0 TCMID_I_26618 itcm_i_33997 33998 sedumoside f2 16216865 C[C@@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)(C)C)O 0 TCMID_I_26612 itcm_i_33998 33999 sedumoside e1 16216867 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)(C)C)O 0 TCMID_I_26616 | TCMID_I_26654 itcm_i_33999 34000 sarmentol g 16216868 C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O 0 TCMID_I_26628 | TCMID_I_26629 itcm_i_34000 34001 sosativene 16217514 CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C 0 TCMID_I_35344 itcm_i_34001 34002 (+)-Longicyclene 16217633 C[C@]12CCCC(C3C1CC4C3[C@@]24C)(C)C C[C@]12CCCC(C3C1CC4C3[C@@]24C)(C)C 0 TCMID_I_32754 itcm_i_34002 34003 1,4-Methanoazulene-9-methanol,decahydro-4,8,8-trimethyl-,［1S-(1α,3aβ,4α,8 aβ,9R* )］- 16217634 C[C@@]12CCCC(C3C1CCC3C2=C)(C)C C[C@@]12CCCC(C3C1CCC3C2=C)(C)C 0 TCMID_I_42976 itcm_i_34003 34004 vitamin u 16217806 C[S+](C)CC[C@@H](C(=O)O)N.[Cl-] C[S+](C)CC[C@@H](C(=O)O)N.[Cl-] 0 TCMID_I_22548 itcm_i_34004 34005 Eicosyl 16218951 CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[] CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[] 0 TCMID_I_32755 itcm_i_34005 34006 sodium p-hydroxybenzoate 16219477 C1=CC(=CC=C1C(=O)[O-])O.[+] C1=CC(=CC=C1C(=O)[O-])O.[+] 1 TCMID_I_20017 itcm_i_34006 34007 glycoside 16219632 CC1C(C(CC(O1)OC)N)O.Cl CC1C(C(CC(O1)OC)N)O.Cl 0 TCMID_I_24711 itcm_i_34007 34008 s-petasin 16219858 C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC 0 TCMID_I_23093 itcm_i_34008 34009 24α-ethyl-5α-cholestan-3β-ol 16219965 CCC(CCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C3(CCC(C4)O)C)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C3(CCC(C4)O)C)C)C(C)C 0 TCMID_I_7426 itcm_i_34009 34010 trametenolicacid 16226646 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C 0 TCMID_I_21486 itcm_i_34010 34011 anticancer flavonoid pmv70p691-85 16376440 COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O 2 TCMID_I_1415 itcm_i_34011 34012 pseudojervine 16398499 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1 0 TCMID_I_18016 itcm_i_34012 34013 petilidine 16406893 C[C@@H]1CCC2[C@@H](C3CCC4C5C[C@@H]([C@H]6C[C@H](CC[C@@]6(C5CC4C3CN2C1)C)O)O)C C[C@@H]1CCC2[C@@H](C3CCC4C5C[C@@H]([C@H]6C[C@H](CC[C@@]6(C5CC4C3CN2C1)C)O)O)C 0 TCMID_I_34177 itcm_i_34013 34014 euphocharacin b 16636737 C1CC2CC1C3C2SC4=C([C@@H]3C5=CC=CC=C5)SC(=O)N4CC(=O)NC6=CC7=CC=CC=C7C=C6 C1CC2CC1C3C2SC4=C([C@@H]3C5=CC=CC=C5)SC(=O)N4CC(=O)NC6=CC7=CC=CC=C7C=C6 4 TCMID_I_7596 | TCMID_I_7606 itcm_i_34014 34015 biondinin b 16637732 COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC 2 TCMID_I_2388 itcm_i_34015 34016 1-octene-yn-4-ol 16681563 C/C=C\C#CCCCO C/C=C\C#CCCCO 0 TCMID_I_37580 itcm_i_34016 34017 Azadirachtin H 16722121 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C(=O)OC)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C(=O)OC)OC(=O)C 0 TCMID_I_32764 itcm_i_34017 34018 Azadirachtin I 16722130 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C)OC(=O)C 0 TCMID_I_32765 itcm_i_34018 34019 tashironin A 16729379 C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=C(CCC5)C)C)C)O C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=C(CCC5)C)C)C)O 0 TCMID_I_32766 itcm_i_34019 34020 tashironin 16729380 C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=CC=CC=C5)C)C)O C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=CC=CC=C5)C)C)O 1 TCMID_I_20700 itcm_i_34020 34021 labda-8(17),11,13-trien-15(16)-olide 16733738 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C 0 TCMID_I_12413 itcm_i_34021 34022 5α,8α-Peroxydehydrotumulosic acid 16736654 CC(C)C(=C)CCC([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5(C)C)O)C)OO4)C)C)O)C(=O)O CC(C)C(=C)CCC([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5(C)C)O)C)OO4)C)C)O)C(=O)O 0 TCMID_I_41112 itcm_i_34022 34023 16α, 25-dihydroxydehydroeburicoic acid 16737365 C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C 0 TCMID_I_41113 itcm_i_34023 34024 magnolianone 16739270 COC1=CC(=O)C=C(C1(C/C=C/C2=CC(=C(C=C2)O)OC)OC)OC COC1=CC(=O)C=C(C1(C/C=C/C2=CC(=C(C=C2)O)OC)OC)OC 1 TCMID_I_26965 itcm_i_34024 34025 chamaejasmenin b 16745525 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC 4 TCMID_I_3459 itcm_i_34025 34026 foeniculosides x 16751119 C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C\C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O 6 TCMID_I_26875 itcm_i_34026 34027 3-methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin 16757192 CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1 CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1 1 TCMID_I_41114 itcm_i_34027 34028 pseudolarix acid b 16757559 C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OCC4=CC=CC=C4)OC(=O)C)C(=O)O1)C)/C(=O)O C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OCC4=CC=CC=C4)OC(=O)C)C(=O)O1)C)/C(=O)O 1 TCMID_I_26702 itcm_i_34028 34029 compound 7 16760365 CSCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC(=O)CC3=CC=C(C=C3)C4=CC=CC=C4 CSCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC(=O)CC3=CC=C(C=C3)C4=CC=CC=C4 4 TCMID_I_26489 itcm_i_34029 34030 strophanthin g 16760601 CC1C(C(C(C(O1)OC2CC(C3(C4[C@@H](CC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O.O.O.O.O.O.O.O.O CC1C(C(C(C(O1)OC2CC(C3(C4[C@@H](CC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O.O.O.O.O.O.O.O.O 0 TCMID_I_20387 itcm_i_34030 34031 boonein 17747980 C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O C[C@H]1[C@H](C[C@H]2[C@@H]1C(=O)OCC2)O 0 TCMID_I_2546 itcm_i_34031 34032 11-hydroxy-sec-o-beta-d-glucosylhamaudol 17751946 CC1([C@H](CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC1([C@H](CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 TCMID_I_29683 itcm_i_34032 34033 bruguierol b 17752611 C[C@@]12CC[C@@H](O1)CC3=C2C(=CC(=C3)O)O C[C@@]12CC[C@@H](O1)CC3=C2C(=CC(=C3)O)O 1 TCMID_I_2681 | TCMID_I_2682 itcm_i_34033 34034 proteins 17754765 CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl 3 TCMID_I_23917 itcm_i_34034 34035 gliadin 9007-90-3 17787981 C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O 1 SMIT00799 TCMID_I_24932 itcm_i_34035 34036 alizarin 1-methylether 17822020 COC1=C(C=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O COC1=C(C=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O 2 TCMID_I_25770 itcm_i_34036 34037 15-nocosanol 18459409 CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O 0 TCMID_I_39937 itcm_i_34037 34038 psorachromene 18526944 B1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC)O)O)C3=CC=CC=C3 B1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC)O)O)C3=CC=CC=C3 1 TCMID_I_37934 itcm_i_34038 34039 sterylglucoside 18604805 CCCCCCCCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCCCCCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_39681 itcm_i_34039 34040 5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[β-d-xylo-copyranosyl-(1→2)]-β-d-glucopyranosylflavone 18611962 C[C@@H](C(=O)O)NC(=O)[C@H](CCC(C(C(=O)O)N)(F)Cl)N C[C@@H](C(=O)O)NC(=O)[C@H](CCC(C(C(=O)O)N)(F)Cl)N 0 TCMID_I_5948 itcm_i_34040 34041 5-ethyl-1-methoxy-2,3-methylenedioxybenzene 18712103 CCC1=CC2=C(C(=C1)OC)OCO2 CCC1=CC2=C(C(=C1)OC)OCO2 1 TCMID_I_7460 itcm_i_34041 34042 Ethenyloxybenzene 18739272 C=COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC=C)(C(F)(F)F)C(F)(F)F C=COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC=C)(C(F)(F)F)C(F)(F)F 2 TCMID_I_40269 itcm_i_34042 34043 1h-benzimidazole-2-amine 19017761 C1=CC2=C(C=C1F)NC(=N2)N C1=CC2=C(C=C1F)NC(=N2)N 2 TCMID_I_30311 itcm_i_34043 34044 3,4,2',3 '-tetrahydroxychalcone 19107134 C1=CC(=C(C(=C1)O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O C1=CC(=C(C(=C1)O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O 2 TCMID_I_41749 itcm_i_34044 34045 ６-phenylnonoic acid 19609332 CCCCCCCC(C1=CC=CC=C1)C(=O)O CCCCCCCC(C1=CC=CC=C1)C(=O)O 1 TCMID_I_37612 itcm_i_34045 34046 ophiohayatone c 19792943 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)C(=O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)C(=O)O 2 TCMID_I_16124 itcm_i_34046 34047 astacene 20054842 CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\C)\C)/C)/C CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\C)\C)/C)/C 0 TCMID_I_23430 itcm_i_34047 34048 bufotoxin 20054854 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O 1 TCMID_I_2728 | TCMID_I_23751 | TCMID_I_24955 itcm_i_34048 34049 Sesquisabinene hydrate 20055539 CC(CCC=C(C)C)C12CCC(C1C2)(C)O CC(CCC=C(C)C)C12CCC(C1C2)(C)O 0 TCMID_I_32823 itcm_i_34049 34050 β-amyrenonol 20055661 C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C 0 TCMID_I_1109 | TCMID_I_32824 | TCMID_I_30581 itcm_i_34050 34051 adenostemmmoside d 20055712 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 TCMID_I_23668 itcm_i_34051 34052 eriocalysin e 20055952 CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)C=O CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)C=O 0 TCMID_I_7270 itcm_i_34052 34053 grandifloroside 20056012 C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O 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CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O 0 TCMID_I_13698 itcm_i_34064 34065 melissoidesin t 20056147 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H](C4=C)O)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H](C4=C)O)O)C)O 0 TCMID_I_13699 itcm_i_34065 34066 melissoidesin u 20056148 CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]2OC(=O)C)[C@@H](C4=C)O)O)C)(C)C)OC(=O)C CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]2OC(=O)C)[C@@H](C4=C)O)O)C)(C)C)OC(=O)C 0 TCMID_I_13700 itcm_i_34066 34067 rubicoumaricacid 20056275 C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C(=O)O)CO 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 TCMID_I_28780 itcm_i_34079 34080 1-hydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)-xan-thone 20978310 CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC(C(=C)C)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC(C(=C)C)O)OC)C 3 TCMID_I_10198 itcm_i_34080 34081 16-en-19-oic acid 21115207 C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O 0 TCMID_I_37839 itcm_i_34081 34082 7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan 21120725 COC1=CC(=C(C=C1C2CC3=C(C(=C(C=C3)O)O)OC2)OC)OC COC1=CC(=C(C=C1C2CC3=C(C(=C(C=C3)O)O)OC2)OC)OC 2 TCMID_I_25962 itcm_i_34082 34083 5-pregnene-3β,20α-diol 21121281 CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(CC[C@]34C)O)C)O CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(CC[C@]34C)O)C)O 0 TCMID_I_17787 itcm_i_34083 34084 (2S,3S)Pterosin C 21122778 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O 1 TCMID_I_41792 itcm_i_34084 34085 vellerolactone 21123418 C[C@H]1C=C2C(=C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O C[C@H]1C=C2C(=C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O 0 TCMID_I_22351 itcm_i_34085 34086 3β,22β-dihydroxyolean-12-en-29-oicacid 21123690 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O 0 TCMID_I_6059 itcm_i_34086 34087 16α-hydroxy-ent-kauran-19-oic acid 21123959 C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(C)O)(C)C(=O)O C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(C)O)(C)C(=O)O 0 TCMID_I_37841 itcm_i_34087 34088 nigakilactone f 21125501 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC)O)C)C)OC 0 TCMID_I_15542 itcm_i_34088 34089 epimedokoreanin B 21147600 CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 3 TCMID_I_38327 itcm_i_34089 34090 16β,17-dihydroxy-kaurane 21155605 C[C@]12CCCC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C C[C@]12CCCC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C 0 TCMID_I_42247 itcm_i_34090 34091 carpesterol 21155918 CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C 1 TCMID_I_3221 itcm_i_34091 34092 1β,7β-dihydroxy-4β,20-epoxy-2α,5α,9α,10β,13α-pentaacetoxytax-11-ene 21159039 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_5880 | TCMID_I_25904 itcm_i_34092 34093 1β,9α-dihydroxy-4β,20-epoxy-2α,5α,7β,10β,13α-penta-acetoxytax-11-ene 21159040 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)O)OC(=O)C 0 TCMID_I_5881 itcm_i_34093 34094 7β,12-dimethoxy-8,11,13-abietatrien-11-ol 21159045 CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O)OC CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O)OC 1 TCMID_I_6197 MOL008141 itcm_i_34094 34095 7β-ethoxy-12-methoxy-8,11,13-abietatrien-11-ol 21159053 CCO[C@H]1C[C@@H]2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)C)OC)O)C CCO[C@H]1C[C@@H]2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)C)OC)O)C 1 TCMID_I_7409 itcm_i_34095 34096 α-amyrin laurate 21159072 CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C 0 TCMID_I_1115 itcm_i_34096 34097 β-amyrin laurate 21159073 CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_1116 itcm_i_34097 34098 β-amyrin linoleate 21159076 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_1118 itcm_i_34098 34099 α-amyrin myristate 21159077 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C 0 TCMID_I_1119 itcm_i_34099 34100 β-amyrin myristate 21159079 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_1120 itcm_i_34100 34101 14α-methyl-5α-ergosta-9(11),24(28)-dien-3β-ol 21159105 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C 0 TCMID_I_14408 | TCMID_I_31614 itcm_i_34101 34102 (24r)-4α-methyl-24-ethylcholesta-7,25-dien-3β-yl acetate 21159106 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)C(=C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)C(=C)C 0 TCMID_I_14427 itcm_i_34102 34103 akuammidine 21160714 C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC 2 TCMID_I_32835 itcm_i_34103 34104 di-(2-ethylhexyl)phthalate 21226287 CCCCC(CC)CC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC(CC)CCCC CCCCC(CC)CC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC(CC)CCCC 1 TCMID_I_27820 itcm_i_34104 34105 chitin 21252321 CC(=O)NC1[C@@H](OC([C@H]([C@@H]1O)COC[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)NC(=O)C)CO)COC[C@H]3[C@@H](C([C@@H](OC3CO)O)NC(=O)C)O CC(=O)NC1[C@@H](OC([C@H]([C@@H]1O)COC[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)NC(=O)C)CO)COC[C@H]3[C@@H](C([C@@H](OC3CO)O)NC(=O)C)O 0 SMIT01676 TCMID_I_23162 itcm_i_34105 34106 1H-Benzocycloheptene 21319341 C1C=CC=C2C1=CC=CC=C2 C1C=CC=C2C1=CC=CC=C2 0 TCMID_I_38217 itcm_i_34106 34107 4',6''-diacetyl puerarine 21550285 CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O 2 TCMID_I_30889 itcm_i_34107 34108 α,β-digalactosyl-α'-linolenic-glyceride 21550288 CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OCC(CO[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OCC(CO[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O 0 TCMID_I_5508 itcm_i_34108 34109 gypenoside xliii 21550371 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)O)O)O)O)O)O 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crenulatoside c 21574492 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)OC(=O)C)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)OC(=O)C)O)O 0 TCMID_I_4229 itcm_i_34150 34151 crenulatoside d 21574493 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)OC(=O)C)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)OC(=O)C)OC(=O)C)O 0 TCMID_I_4230 itcm_i_34151 34152 bacopasiden2 21574494 CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C 0 TCMID_I_2092 itcm_i_34152 34153 (24s)-24-methyl-25,32-cyclo-cycloartane-3β-ol 21574496 C[C@H](CC[C@]1(CC1(C)C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C C[C@H](CC[C@]1(CC1(C)C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C 0 TCMID_I_14261 | TCMID_I_14266 itcm_i_34153 34154 5β,6-dihydrosamaderine a 21574497 CC1=CC(=O)[C@]2([C@@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C CC1=CC(=O)[C@]2([C@@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C 0 TCMID_I_5704 itcm_i_34154 34155 2-chlorosamaderine a 21574498 CC1=C(C(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)Cl CC1=C(C(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)Cl 0 TCMID_I_3571 itcm_i_34155 34156 samaderolactone a 21574499 CC1=C[C@@]([C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)(C(=O)OC)O CC1=C[C@@]([C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)(C(=O)OC)O 0 TCMID_I_19207 itcm_i_34156 34157 3,4β-dihydrosamaderine c 21574501 C[C@@H]1C[C@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O C[C@@H]1C[C@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O 0 TCMID_I_5705 itcm_i_34157 34158 burseneolign 21574505 COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO 2 TCMID_I_2766 itcm_i_34158 34159 1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol 21574506 COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)CCCO COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)CCCO 2 TCMID_I_10445 itcm_i_34159 34160 viburtioside a 21574507 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O 1 TCMID_I_22447 itcm_i_34160 34161 viburtinoside b 21574508 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O 1 TCMID_I_22446 itcm_i_34161 34162 scopoletin 7-o-β-d-sophoroside 21574509 COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_19528 itcm_i_34162 34163 asparacoside 21575006 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 0 TCMID_I_1863 itcm_i_34163 34164 asparacosin b 21575013 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(OC)OC)C)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(OC)OC)C)C)O)C)OC1 0 TCMID_I_1865 itcm_i_34164 34165 mulbaine A 21575037 C[C@H]1CC[C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC(=O)C 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C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O 0 TCMID_I_3913 itcm_i_34169 34170 bisezakyne b 21575385 CC[C@H]1[C@@H](C[C@H]([C@H](O1)CC(C(C/C=C/C#C)Cl)OC(=O)C)Cl)Br CC[C@H]1[C@@H](C[C@H]([C@H](O1)CC(C(C/C=C/C#C)Cl)OC(=O)C)Cl)Br 0 TCMID_I_2451 itcm_i_34170 34171 16-hydroxy-2,6,10,14-tetramethyl-6,10,14-hexadecatrien-4-one 21575413 CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C 0 TCMID_I_10757 itcm_i_34171 34172 (+)-8,11,13,15-abietatetraene 21575445 CC(=C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C CC(=C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C 1 TCMID_I_4 itcm_i_34172 34173 1β-hydroxy-4(15),5-eudesmadiene 21575628 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)C2=C1)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)C2=C1)O)C 0 TCMID_I_10107 itcm_i_34173 34174 4α,5α-epoxy-6α-hydroxy amorphan-12-oicacid 21575630 C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)C(=O)O C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)C(=O)O 0 TCMID_I_7107 itcm_i_34174 34175 4α,5α-epoxy-6α-hydroxy amorphan-12-ol 21575632 C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)CO C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)CO 0 TCMID_I_7108 itcm_i_34175 34176 1-oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoicacid]-cyclohexane 21575634 C[C@@H]1CC[C@H](C(=O)[C@H]1CCC(=O)C)[C@@H](C)C(=O)O C[C@@H]1CC[C@H](C(=O)[C@H]1CCC(=O)C)[C@@H](C)C(=O)O 0 TCMID_I_16286 itcm_i_34176 34177 epoxyarteannuinicacid 21575635 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC[C@@]3([C@H]2O3)C)C(=C)C(=O)O C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC[C@@]3([C@H]2O3)C)C(=C)C(=O)O 0 TCMID_I_7054 itcm_i_34177 34178 norannuicacid formyl ester 21575636 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C)[C@H]2OC=O)C(=O)O C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C)[C@H]2OC=O)C(=O)O 0 TCMID_I_15701 itcm_i_34178 34179 15-nor-10-hydroxy-oplopan-4-oicacid 21575638 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)O)(C)O CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)O)(C)O 0 TCMID_I_15749 itcm_i_34179 34180 3α,7α-dihydroxy amorph-4-ene 3-acetate 21575639 C[C@@H]1CC[C@]([C@@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C)(C(C)C)O C[C@@H]1CC[C@]([C@@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C)(C(C)C)O 0 TCMID_I_5754 itcm_i_34180 34181 1,10-oxy-α-myrcenehydroxide 21575641 CC(=C)C(CCC1=CCOC1)O CC(=C)C(CCC1=CCOC1)O 0 TCMID_I_16441 itcm_i_34181 34182 neoglabrescin a tetraacetate 21575657 C[C@@H]1CC(=O)C[C@H]2[C@]1([C@@H]3C=C([C@@H]([C@@]34[C@@H]([C@@]([C@@H]2O4)(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O C[C@@H]1CC(=O)C[C@H]2[C@]1([C@@H]3C=C([C@@H]([C@@]34[C@@H]([C@@]([C@@H]2O4)(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O 0 TCMID_I_15390 itcm_i_34182 34183 hydroxy-ornoside 21575881 C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C(COC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C(COC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 TCMID_I_36402 itcm_i_34183 34184 7β-hydroxymanoyl oxide 21575986 C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)O)(C)C)C)C=C C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)O)(C)C)C)C=C 0 TCMID_I_10359 itcm_i_34184 34185 tanzawaicacid e 21576171 C[C@@H]1C[C@@](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)(C)O C[C@@H]1C[C@@](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)(C)O 0 TCMID_I_20674 itcm_i_34185 34186 3,7-dimethyl-1,8-dihydroxy-6-methoxy-isochroman 21576173 C[C@@H]1CC2=CC(=C(C(=C2[C@H](O1)O)O)C)OC C[C@@H]1CC2=CC(=C(C(=C2[C@H](O1)O)O)C)OC 1 TCMID_I_6339 itcm_i_34186 34187 (5S,6S,15R)-15-Methyllycopodane-5,6-diol 5,6-diacetate 21576176 C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2OC(=O)C)OC(=O)C C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@H]2OC(=O)C)OC(=O)C 0 TCMID_I_459 itcm_i_34187 34188 hydrocotyloside i 21576236 CCC(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C CCC(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C 0 TCMID_I_9709 itcm_i_34188 34189 hydrocotyloside ii 21576237 CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C 0 TCMID_I_9710 itcm_i_34189 34190 hydrocotyloside iii 21576238 CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C 0 TCMID_I_9711 itcm_i_34190 34191 hydrocotyloside iv 21576239 CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C 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CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C 0 TCMID_I_9714 itcm_i_34193 34194 miliusolide 21576267 C1[C@H]2CC(=O)O[C@H]2C=C[C@H]1OC(=O)C3=CC=CC=C3 C1[C@H]2CC(=O)O[C@H]2C=C[C@H]1OC(=O)C3=CC=CC=C3 1 TCMID_I_14845 itcm_i_34194 34195 kaempferol-3-o-[β-d-glucopyranosyl(1→6)-{α-l-rhamnopyranosyl(1→3)}-(2-o-trans-p-coumaroyl)]-β-d-glucopyranoside-7-o-[α-l-rhamnopyranosyl(1→3)-α-l-rhamnopyranosyl(1→3)-(4-o-cis-p-coumaroyl)]-α-l-rhamnopy-ranoside 21576492 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)/C=C\C4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)/C=C\C4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O 5 TCMID_I_12054 | TCMID_I_12055 itcm_i_34195 34196 bitucarpin a 21576494 CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)OC)OC)C CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)OC)OC)C 2 TCMID_I_2495 itcm_i_34196 34197 (+)-8α-hydroxy-eudesma-3,11-diene 21576505 CC1=CCC[C@@]2([C@@H]1C[C@H]([C@H](C2)O)C(=C)C)C CC1=CCC[C@@]2([C@@H]1C[C@H]([C@H](C2)O)C(=C)C)C 0 TCMID_I_10109 itcm_i_34197 34198 (+)-6β-hydroxy-eudesm-11-ene 21576507 C[C@@H]1CCC[C@@]2([C@@H]1[C@@H]([C@@H](CC2)C(=C)C)O)C C[C@@H]1CCC[C@@]2([C@@H]1[C@@H]([C@@H](CC2)C(=C)C)O)C 0 TCMID_I_10111 itcm_i_34198 34199 (?)-6α-hydroxy-eudesm-11-ene 21576508 C[C@@H]1CCC[C@@]2([C@@H]1[C@H]([C@H](CC2)C(=C)C)O)C C[C@@H]1CCC[C@@]2([C@@H]1[C@H]([C@H](CC2)C(=C)C)O)C 0 TCMID_I_10112 itcm_i_34199 34200 curtisian f 21576511 C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)C[C@H](C)OC(=O)C)C2=CC=C(C=C2)O)OC(=O)C[C@H](C)O)OC(=O)C[C@H](C)OC(=O)C)C3=CC=C(C=C3)O)O C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)C[C@H](C)OC(=O)C)C2=CC=C(C=C2)O)OC(=O)C[C@H](C)O)OC(=O)C[C@H](C)OC(=O)C)C3=CC=C(C=C3)O)O 3 TCMID_I_4401 itcm_i_34200 34201 curtisian g 21576512 C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)CCC2=CC=CC=C2)C3=CC=C(C=C3)O)OC(=O)C[C@H](C)O)OC(=O)C[C@H](C)O)C4=CC=C(C=C4)O)O C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)CCC2=CC=CC=C2)C3=CC=C(C=C3)O)OC(=O)C[C@H](C)O)OC(=O)C[C@H](C)O)C4=CC=C(C=C4)O)O 4 TCMID_I_4402 itcm_i_34201 34202 curtisian h 21576513 C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)CCC2=CC=CC=C2)C3=CC=C(C=C3)O)OC(=O)C[C@H](C)OC(=O)C)OC(=O)C[C@H](C)O)C4=CC=C(C=C4)O)O C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)CCC2=CC=CC=C2)C3=CC=C(C=C3)O)OC(=O)C[C@H](C)OC(=O)C)OC(=O)C[C@H](C)O)C4=CC=C(C=C4)O)O 4 TCMID_I_4403 itcm_i_34202 34203 chrysoeriol 7-o-(3'',6''-di-o-e-p-coumaroyl)-β-d-glucopyranoside 21576514 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O 5 TCMID_I_3607 itcm_i_34203 34204 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4'-hydroxyphenyl-4'-o-beta-d-glucopyranoside)-1-propanone 21576516 C1CC2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]1C4=CC(=C(C=C4)O)O C1CC2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]1C4=CC(=C(C=C4)O)O 2 TCMID_I_25982 | TCMID_I_25984 itcm_i_34204 34205 saponin 5 21576522 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_19322 itcm_i_34205 34206 bazzanin r 21576530 C1CC2=C(C(=C(C=C2C3=CC(=C(C(=C3O)Cl)/C(=C(\C4=CC(=C(C(=C4)Cl)O)C5=C(C(=CC1=C5)Cl)O)/Cl)/Cl)Cl)Cl)O)Cl C1CC2=C(C(=C(C=C2C3=CC(=C(C(=C3O)Cl)/C(=C(\C4=CC(=C(C(=C4)Cl)O)C5=C(C(=CC1=C5)Cl)O)/Cl)/Cl)Cl)Cl)O)Cl 4 TCMID_I_2186 itcm_i_34206 34207 cornutin j 21576533 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=COC=C3)O)[C@@H](C[C@@H]([C@@]2(CO)O)O)OC(=O)C)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=COC=C3)O)[C@@H](C[C@@H]([C@@]2(CO)O)O)OC(=O)C)C)O 1 TCMID_I_4073 itcm_i_34207 34208 cornutin k 21576534 C[C@@H]1C[C@@H]([C@]2([C@@H](CCC[C@@H]2[C@@]1(C)/C=C/C3=COC=C3)C(=O)O)C)OC(=O)C C[C@@H]1C[C@@H]([C@]2([C@@H](CCC[C@@H]2[C@@]1(C)/C=C/C3=COC=C3)C(=O)O)C)OC(=O)C 1 TCMID_I_4074 itcm_i_34208 34209 gamboukokoensein a 21576540 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]([C@H]([C@@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]([C@H]([C@@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_8128 itcm_i_34209 34210 methylvilangin 21576542 CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O 0 TCMID_I_14801 itcm_i_34210 34211 anthrasesamone b 21576545 CC(=CCCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C CC(=CCCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C 2 TCMID_I_1369 itcm_i_34211 34212 kaempferide-3-o-β-xylosyl(1→2)-β-glucoside 21576550 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O 3 TCMID_I_12014 itcm_i_34212 34213 quercetin-3-o-[α-rhamnosyl(1→6)] [β-glucosyl(1→2)]-β-glucoside-7-o-α-rhamnoside 21576552 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O 3 TCMID_I_18373 itcm_i_34213 34214 2,5-dihydroxy-3-(nodec-14-enyl)-benzo-quinone 21576554 CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O 0 TCMID_I_6047 itcm_i_34214 34215 celephtalide b 21576557 C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O 1 TCMID_I_3373 itcm_i_34215 34216 2α-acetoxy-9α-benzoyloxy-5α,7β,10β,15-tetra-hydroxy-11(15→1)-abeotaxa-4(20),11-dien-13-one 21576565 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)O)C)OC(=O)C4=CC=CC=C4)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)O)C)OC(=O)C4=CC=CC=C4)O 1 TCMID_I_133 itcm_i_34216 34217 1β-acetoxy-7-drimen-11α-ol-12,11-lactone 21576566 CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](OC(=O)C3=CC2)O)C)(C)C CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](OC(=O)C3=CC2)O)C)(C)C 0 TCMID_I_176 itcm_i_34217 34218 nigrolineaxanthone d 21576569 CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O CC(C)(CCC1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 TCMID_I_15568 itcm_i_34218 34219 nigrolineaxanthone e 21576570 CC(=CCC1=C(C2=C(C(=C1OC)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C CC(=CCC1=C(C2=C(C(=C1OC)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C 3 TCMID_I_15569 itcm_i_34219 34220 methyl-15,16-epoxy-12(r)-acetoxy-8(17),13(16),14-ent-labdatrien-19-oate 21576583 CC(=O)O[C@H](C[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)OC)C)C3=COC=C3 CC(=O)O[C@H](C[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)OC)C)C3=COC=C3 1 TCMID_I_14398 itcm_i_34220 34221 15,16-epoxy-12(r)-acetoxy-8(17),13(16),14-ent-labdatrien-19-oicacid 21576584 CC(=O)O[C@H](C[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)C3=COC=C3 CC(=O)O[C@H](C[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)C3=COC=C3 1 TCMID_I_7048 itcm_i_34221 34222 sinocrassuloside ii 21576989 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O 0 TCMID_I_19921 itcm_i_34222 34223 sinocrassuloside iii 21576990 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)CC(C)(CC(=O)OC)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)CC(C)(CC(=O)OC)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O 0 TCMID_I_19922 itcm_i_34223 34224 sinocrassuloside iv 21576991 C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O 0 TCMID_I_19923 itcm_i_34224 34225 sinocrassuloside v 21576992 C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(C[C@H]([C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O 0 TCMID_I_19924 itcm_i_34225 34226 sinocrassuloside vi 21576993 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)C)O)O)O 1 TCMID_I_19925 itcm_i_34226 34227 sinocrassuloside vii 21576994 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C\C1=CC=C(C=C1)OC)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C\C1=CC=C(C=C1)OC)OC(=O)C)O)O)O 1 TCMID_I_19926 itcm_i_34227 34228 sinocrassuloside viii 21576995 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)C)O)O)O 1 TCMID_I_19927 itcm_i_34228 34229 sinocrassuloside ix 21576996 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COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_662 itcm_i_34284 34285 14-deoxo-14-o-acetylorthosiphol y 21578028 CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@H]([C@@](C[C@H]3O)(C)C=C)OC(=O)C)O)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@H]([C@@](C[C@H]3O)(C)C=C)OC(=O)C)O)C 0 TCMID_I_5136 | TCMID_I_37493 itcm_i_34285 34286 2''-o-(2'''-methylbutyryl)isoswertisin 21578034 CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)CO)O)O CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)CO)O)O 3 TCMID_I_14186 itcm_i_34286 34287 3''-o-(2'''-methylbutyryl)isoswertisin 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O 0 TCMID_I_18698 itcm_i_34296 34297 saponin 9 21578111 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O 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CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_2253 itcm_i_34300 34301 5-carboxypyranocyanidin-3-o-(6''-o-malonyl-β-glucopyranoside) 21579116 C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O 4 TCMID_I_3183 itcm_i_34301 34302 6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline 21579126 CC1(C2=CC(=C(C=C2CCN1C[C@@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O)C CC1(C2=CC(=C(C=C2CCN1C[C@@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O)C 1 TCMID_I_5853 itcm_i_34302 34303 isorhamnetin 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C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O 0 TCMID_I_12103 itcm_i_34311 34312 kahiricoside iv 21579167 C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)O)C)C)O C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)O)C)C)O 0 TCMID_I_12105 itcm_i_34312 34313 2,8-dimethyl-2-[(3 e,7 e)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5-formyl-chroman-6-ol 21579169 CC1=CC(=C(C2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=O)O CC1=CC(=C(C2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=O)O 1 TCMID_I_6414 itcm_i_34313 34314 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COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC 2 TCMID_I_6273 | TCMID_I_6280 itcm_i_34321 34322 2-methoxy-4-[(4-hydroxybenzoyl)phenol] 1-o-β-d-[5-o-(3,4-dimethoxybenzoyl)]-apiofuranos-yl-(1→6)-β-d-glucopyranoside 21579210 COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC 3 TCMID_I_13942 itcm_i_34322 34323 pc-2004-65-2003-18 21579212 COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O 3 TCMID_I_16727 itcm_i_34323 34324 turraflorin b 21579218 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1O)C)C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1O)C)C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C 1 TCMID_I_22115 itcm_i_34324 34325 turraflorin g 21579219 CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)C3=CC[C@H]([C@]13C)C4=COC=C4)[C@]5([C@@H](O2)CC(=O)C([C@@H]5CC(=O)OC)(C)C)C CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)C3=CC[C@H]([C@]13C)C4=COC=C4)[C@]5([C@@H](O2)CC(=O)C([C@@H]5CC(=O)OC)(C)C)C 1 TCMID_I_22119 itcm_i_34325 34326 turraflorin h 21579220 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=COC=C3)[C@]4([C@H](CC(=O)C([C@@H]4CC(=O)OC)(C)C)O)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=COC=C3)[C@]4([C@H](CC(=O)C([C@@H]4CC(=O)OC)(C)C)O)C 1 TCMID_I_22120 itcm_i_34326 34327 turraflorin i 21579221 CC(=O)O[C@H]1C[C@H](C([C@@H]([C@@]1(C)[C@H]2[C@H]([C@@H]([C@]3([C@@H](CC=C3C2=C)C4=COC=C4)C)OC(=O)C)OC(=O)C)CC(=O)OC)(C)C)OC(=O)C 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CC(=O)C1=C(C=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=CC=C3)O)O 2 TCMID_I_21664 itcm_i_34346 34347 (?)-(5s,6s,10s)-iso-β-elemene 21579269 CC(=C)[C@H]1CCC[C@@]([C@@H]1C(=C)C)(C)C=C CC(=C)[C@H]1CCC[C@@]([C@@H]1C(=C)C)(C)C=C 0 TCMID_I_11404 itcm_i_34347 34348 (+)-(1r,5s,6s,7s)-allo-aromadendra-4(15),10(14)-diene 21579274 CC1([C@@H]2[C@H]1[C@@H]3[C@@H](CCC3=C)C(=C)CC2)C CC1([C@@H]2[C@H]1[C@@H]3[C@@H](CCC3=C)C(=C)CC2)C 0 TCMID_I_927 itcm_i_34348 34349 (+)-(1s,6r,7s)-aromadendra-4,10(14)-diene 21579276 CC1=C2[C@@H](CC1)C(=C)CC[C@H]3[C@@H]2C3(C)C CC1=C2[C@@H](CC1)C(=C)CC[C@H]3[C@@H]2C3(C)C 0 TCMID_I_1757 itcm_i_34349 34350 (1s,6r,7s)-aromadendra-4,9-diene 21579277 CC1=C2[C@@H](CC1)C(=CC[C@H]3[C@@H]2C3(C)C)C CC1=C2[C@@H](CC1)C(=CC[C@H]3[C@@H]2C3(C)C)C 0 TCMID_I_1756 itcm_i_34350 34351 (+)-(1s*,5s*,7s*)-guai-3,10(14)-dien-5,11-oxide 21579279 CC1=CC[C@@H]2[C@@]13C[C@H](CCC2=C)C(O3)(C)C CC1=CC[C@@H]2[C@@]13C[C@H](CCC2=C)C(O3)(C)C 0 TCMID_I_9039 itcm_i_34351 34352 (?)-(1s*,5s*,7s*)-guai-3,9-dien-5,11-oxide 21579280 CC1=CC[C@H]2C[C@@]3([C@H]1CC=C3C)OC2(C)C CC1=CC[C@H]2C[C@@]3([C@H]1CC=C3C)OC2(C)C 0 TCMID_I_9038 itcm_i_34352 34353 (?)-(6r,7s)-α-taylorione 21579282 CC1=CCC=C1[C@@H]2[C@@H](C2(C)C)CCC(=O)C CC1=CCC=C1[C@@H]2[C@@H](C2(C)C)CCC(=O)C 0 TCMID_I_20873 itcm_i_34353 34354 (5s*,7s*)-taylofuran 21579284 CC1=CCC[C@]12C[C@@H](C(O2)(C)C)CCC(=O)C CC1=CCC[C@]12C[C@@H](C(O2)(C)C)CCC(=O)C 0 TCMID_I_20871 itcm_i_34354 34355 (1r*,4s*,5s*,6r*,7s*,9r*)-taynudol 21579285 C[C@H]1CC[C@@H]2[C@H]1[C@H]3C=C([C@H]3C[C@H](C2=C)O)C C[C@H]1CC[C@@H]2[C@H]1[C@H]3C=C([C@H]3C[C@H](C2=C)O)C 0 TCMID_I_20874 itcm_i_34355 34356 15-o-acetylamphoricarpolide 21579288 CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O 0 TCMID_I_314 itcm_i_34356 34357 ent-8α,9β-dihydroxylabda-13(16),14-dien-1-one 21579294 C[C@]1(CC[C@H]2[C@]([C@@]1(CCC(=C)C=C)O)(C(=O)CCC2(C)C)C)O C[C@]1(CC[C@H]2[C@]([C@@]1(CCC(=C)C=C)O)(C(=O)CCC2(C)C)C)O 0 TCMID_I_5942 itcm_i_34357 34358 2,8-dimethoxy-6-methyl-9-oxo-9h-xanthene-1-carboxylicacid methyl ester 21579295 CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)OC)OC CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)OC)OC 3 TCMID_I_6266 itcm_i_34358 34359 15-veratroyldictizine 21579303 C[C@@]12CCC[C@@]34[C@@H]1C[C@@H](C3N(C2)C)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)(CO)O C[C@@]12CCC[C@@]34[C@@H]1C[C@@H](C3N(C2)C)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)(CO)O 1 TCMID_I_22377 itcm_i_34359 34360 15-veratroyl-17-acetyldictizine 21579304 CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7)C)C)O CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7)C)C)O 1 TCMID_I_22374 itcm_i_34360 34361 15-veratroyl-17-acetyl-19-oxodictizine 21579305 CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7=O)C)C)O CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7=O)C)C)O 1 TCMID_I_22375 itcm_i_34361 34362 n-ethyl-1α-hydroxy-17-veratroyldictizine 21579306 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C 1 TCMID_I_7446 itcm_i_34362 34363 cocsoline 21579624 CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC 4 TCMID_I_3881 itcm_i_34363 34364 cocsuline 21579625 CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)O)OC CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)O)OC 4 TCMID_I_3882 itcm_i_34364 34365 (2s)-pinocembrin7-o-[β-d-apiosyl(1→2)]-β-d-glucoside 21579629 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=CC=C5 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=CC=C5 2 TCMID_I_17391 itcm_i_34365 34366 (2s)-pinocembrin 7-o-[cinmoyl(1→5)-β-d-234apiosyl(1→2)]-β-d-glucoside 21579630 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC=CC=C6 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC=CC=C6 3 TCMID_I_17393 itcm_i_34366 34367 sapoceol b 21579638 C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)NC(C(C5=CC=CC=C5)O)C(=O)OC)O)C)O)C)[C@H]6CC[C@@H](O[C@H]6O)C(C)(C)O C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)NC(C(C5=CC=CC=C5)O)C(=O)OC)O)C)O)C)[C@H]6CC[C@@H](O[C@H]6O)C(C)(C)O 1 TCMID_I_19310 itcm_i_34367 34368 sapoceol c 21579639 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC3=C2C[C@@H]([C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@@H](O[C@H]5O)C(C)(C)O)C)C)O)C([C@H]1OC(=O)CC(C)(CC(=O)N/C(=C\C6=CC=CC=C6)/C(=O)OC)O)(C)C)C CC(=O)O[C@@H]1C[C@]2([C@@H](CCC3=C2C[C@@H]([C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@@H](O[C@H]5O)C(C)(C)O)C)C)O)C([C@H]1OC(=O)CC(C)(CC(=O)N/C(=C\C6=CC=CC=C6)/C(=O)OC)O)(C)C)C 1 TCMID_I_19311 itcm_i_34368 34369 3β,20s,21-trihydroxydammar-24-ene 3-o-{[α-l-rhamnopyranosyl(1→2)][β-d-xylopyranosyl(1→3)]-β-d-glucopyranosyl}-21-o-β-d-glu-copyranoside 21579918 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O 0 TCMID_I_21686 itcm_i_34369 34370 19-oxo-3β,20s,21-trihydroxy-25-hydroperoxy-dammar-23-ene 3-o-{[α-l-rhamnopyranosyl(1→2)][β-d-xylopyranosyl(1→3)]-α-l-arabi-nopyranosyl}-21-o-β-d-glucopyranoside 21579921 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](C/C=C/C(C)(C)OO)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](C/C=C/C(C)(C)OO)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O 0 TCMID_I_16422 itcm_i_34370 34371 3beta,12,20s-trihydroxy-25-hydroperoxydammar-23-ene-3-o-[beta-d-glucopyranosyl(1-2)-beta-d-glucopyranosyl]-20-o-[beta-d-xylopyrano-syl(1-6)]-beta-d-glucopyranoside 21579922 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_26477 itcm_i_34371 34372 19-oxo-3β,20s,21,24s-tetrahydroxydammar-25-ene 3-o-{[α-l-rhamnopyranosyl(1→2)][β-d-xylopyranosyl(1→3)]-α-l-arabinopyranosyl}-21-o-β-d-glucopyranoside 21579923 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CC[C@@H](C(=C)C)O)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CC[C@@H](C(=C)C)O)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O 0 TCMID_I_16417 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C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C 0 TCMID_I_9115 itcm_i_34376 34377 gynoside b 21580243 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C 0 TCMID_I_9116 itcm_i_34377 34378 gynoside c 21580244 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C 0 TCMID_I_9117 itcm_i_34378 34379 gynoside e 21580246 C[C@@]12CC[C@@](O1)(O[C@@H]3C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]6([C@H]3[C@@H]2CC6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C(C)(C)O C[C@@]12CC[C@@](O1)(O[C@@H]3C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]6([C@H]3[C@@H]2CC6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C(C)(C)O 0 TCMID_I_9119 itcm_i_34379 34380 diandraflavone 21580252 C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O 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TCMID_I_2126 itcm_i_34384 34385 bisabola-1,3,5,7(14)-tetraene 21580497 CC1=CC=C(C=C1)C(=C)CCCC(C)C CC1=CC=C(C=C1)C(=C)CCCC(C)C 1 TCMID_I_2407 itcm_i_34385 34386 (?)-aromadendra-1(10),3-diene 21580499 CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](C3(C)C)CC1)C CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](C3(C)C)CC1)C 0 TCMID_I_1754 itcm_i_34386 34387 (?)-seli-5,7(11)-diene 21580501 C[C@H]1CCC[C@]2(C1=CC(=C(C)C)CC2)C C[C@H]1CCC[C@]2(C1=CC(=C(C)C)CC2)C 0 TCMID_I_19664 itcm_i_34387 34388 lotoideside f 21580510 C[C@]12CC[C@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C)O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C)O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_13003 itcm_i_34388 34389 cladocalol 21580511 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)OC=O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)OC=O 0 TCMID_I_3784 | TCMID_I_7910 itcm_i_34389 34390 28-nor-urs-12-ene-3β-,17β-diol 21580512 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O 0 TCMID_I_15804 itcm_i_34390 34391 5,6,2',3',5',6'-hexamethoxyflavone 21580515 COC1=C(C2=C(C=C1)OC(=CC2=O)C3=C(C(=CC(=C3OC)OC)OC)OC)OC COC1=C(C2=C(C=C1)OC(=CC2=O)C3=C(C(=CC(=C3OC)OC)OC)OC)OC 3 TCMID_I_9507 itcm_i_34391 34392 5,6,2',3',6'-pentamethoxyflavone 21580516 COC1=C(C(=C(C=C1)OC)OC)C2=CC(=O)C3=C(O2)C=CC(=C3OC)OC COC1=C(C(=C(C=C1)OC)OC)C2=CC(=O)C3=C(O2)C=CC(=C3OC)OC 3 TCMID_I_16855 itcm_i_34392 34393 curculigoside d 21580518 COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_27533 itcm_i_34393 34394 orchioside b 21580519 C1=CC(=CC=C1C(=O)CC[C@@H]2[C@H](O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O C1=CC(=CC=C1C(=O)CC[C@@H]2[C@H](O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O 2 TCMID_I_27527 itcm_i_34394 34395 ridiculuflavone b 21580526 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O 6 TCMID_I_18830 itcm_i_34395 34396 ridiculuflavonylchalconea 21580527 COC1=CC=C(C=C1)C2=C(OC3=C2C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)C(=O)C6=C(C=C(C=C6OC)OC7=CC(=C(C(=C7)OC)C(=O)C8=C(C9=C(O8)C=C1C(=C9O)C(=O)C=C(O1)C1=CC(=C(C=C1)O)OC)C1=CC=C(C=C1)OC)O)O 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CN1CCC2=C3[C@@H]1CC4=C(C3=C(C(=C2OC)OC)OC)C(=C(C=C4OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)O 4 TCMID_I_39467 itcm_i_34402 34403 3-o-beta-d-glucopyranosyl-(1-3)- beta-d-glucopyranosyl polygalacic acid 21581054 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)O)C)C)C)O)OC)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)O)C)C)C)O)OC)O 0 TCMID_I_26277 itcm_i_34403 34404 sibiricaxanthones b 21581293 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O 3 TCMID_I_25295 | TCMID_I_19842 itcm_i_34404 34405 decursitin,c 21581509 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C 2 TCMID_I_27903 itcm_i_34405 34406 spirosendan 21581585 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]([C@@]12[C@@]34C[C@@H](O2)C[C@@H]3[C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]([C@H]4O)OC6)C)OC(=O)C)OC(=O)C)C)(C)O)C7=COC=C7 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]([C@@]12[C@@]34C[C@@H](O2)C[C@@H]3[C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]([C@H]4O)OC6)C)OC(=O)C)OC(=O)C)C)(C)O)C7=COC=C7 1 TCMID_I_20190 itcm_i_34406 34407 salvianolic acid H 21582559 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O 3 TCMID_I_32839 itcm_i_34407 34408 (2s)-1,2-di-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-β-d-galactopyranosyl glycerol 21582567 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 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C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)CC3(C)C)C)[C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)CC3(C)C)C)[C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 TCMID_I_27025 itcm_i_34415 34416 8-oxo-8,14-seco-abiet-12-en-14,19-dial 21585580 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO)C)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO)C)[C@H](CO)O 0 TCMID_I_16407 itcm_i_34416 34417 ent-2-oxo-3beta,15,16-trihydroxypimar-8(14)-en-3-o-beta-glucopyranoside 21585581 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O 0 TCMID_I_27024 itcm_i_34417 34418 ent-2β,15,16,19-tetrahydroxypimar-8(14)-en-19-o-β-glucopyranoside 21585582 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C)[C@H](CO)O 0 TCMID_I_21134 | TCMID_I_27021 itcm_i_34418 34419 salvifarcin 21588012 C[C@@H]1[C@H]2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]15C[C@@H](O[C@H]5O2)C6=COC=C6 C[C@@H]1[C@H]2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]15C[C@@H](O[C@H]5O2)C6=COC=C6 1 TCMID_I_19195 itcm_i_34419 34420 calyxin m 21588172 COC1=C2C(=O)CC(OC2=C3[C@@H](C[C@@H](OC3=C1)C4=CC=C(C=C4)O)C[C@H](CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O COC1=C2C(=O)CC(OC2=C3[C@@H](C[C@@H](OC3=C1)C4=CC=C(C=C4)O)C[C@H](CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O 4 TCMID_I_3022 itcm_i_34420 34421 neocalyxin a 21588173 COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]4OC3=C1)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]4OC3=C1)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O 3 TCMID_I_15343 itcm_i_34421 34422 junceellolide h 21589221 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_12058 itcm_i_34488 34489 3β-acetoxy-21α,22α-epoxytaraxastan-20α-ol 21606542 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@H]([C@@H]6[C@]1(O6)C)O)C)C)C)(C)C)OC(=O)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@H]([C@@H]6[C@]1(O6)C)O)C)C)C)(C)C)OC(=O)C)C 0 TCMID_I_189 itcm_i_34489 34490 24-o-acetylcimigenol-3-o-beta-d-xylopyranoside 21606550 C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)[C@@H](C(C)(C)O)OC(=O)C 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21606553 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O 0 TCMID_I_3669 itcm_i_34493 34494 arillatose a 21606606 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)O[C@H]5[C@@H]([C@H](O[C@]5(O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC3=O)O)O)O)CO)CO)O COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)O[C@H]5[C@@H]([C@H](O[C@]5(O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC3=O)O)O)O)CO)CO)O 2 TCMID_I_1684 itcm_i_34494 34495 2-methylbut-2-enoic acid(3as,4s,5s,6z,10z,11ar)-5-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-bis(hydroxymeth 21606675 C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/CO)\CO)OC(=O)C2=C 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C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_20196 itcm_i_34498 34499 cyclotricuspidoside b 21609745 C[C@H](CC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C(C)C)O)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)[C@H](C[C@@H]([C@@]6(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O C[C@H](CC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C(C)C)O)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)[C@H](C[C@@H]([C@@]6(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O 0 TCMID_I_4539 itcm_i_34499 34500 23s- Methylcholest 21610143 C[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CC(C)C C[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CC(C)C 0 TCMID_I_38183 itcm_i_34500 34501 srilankenyne 21610183 CC[C@H]1[C@@H](C[C@H]([C@H](O1)C/C=C\C/C=C/C#C)Cl)Br CC[C@H]1[C@@H](C[C@H]([C@H](O1)C/C=C\C/C=C/C#C)Cl)Br 0 TCMID_I_20235 itcm_i_34501 34502 agave america glycoside 1 21625854 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_716 itcm_i_34502 34503 epiruscogenin 21626039 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@H](C6)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@H](C6)O)O)C)C)C)OC1 0 TCMID_I_36987 itcm_i_34503 34504 3-epineoruscogenin 21626040 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6 0 TCMID_I_6973 itcm_i_34504 34505 (23 e)-27-nor-3β-hydroxycycloart-23-en-25-one 21626061 C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_15748 itcm_i_34505 34506 ent-16alpha,17,18-trihydroxykauran-19-oic acid 21626371 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(CO)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(CO)C(=O)O 0 TCMID_I_30364 itcm_i_34506 34507 fibraurin 21626387 C[C@@]12CC=C3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 C[C@@]12CC=C3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 1 TCMID_I_32848 itcm_i_34507 34508 1(10)e,5 e-germacradien-4-ol 21626408 C/C/1=C\CC[C@@](/C=C/[C@H](CC1)C(C)C)(C)O C/C/1=C\CC[C@@](/C=C/[C@H](CC1)C(C)C)(C)O 0 TCMID_I_8335 itcm_i_34508 34509 7β, 15-dihydroxydehydroabietic acid 21626423 C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O 1 TCMID_I_41122 itcm_i_34509 34510 shionoside a 21626476 CC1([C@H]2CC[C@H](C2)[C@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C CC1([C@H]2CC[C@H](C2)[C@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C 0 TCMID_I_19816 MOL010474 itcm_i_34510 34511 ciwujianoside C3 21626481 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_39557 itcm_i_34511 34512 toosendansterol a 21626486 C[C@@H]([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O C[C@@H]([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O 0 TCMID_I_21433 itcm_i_34512 34513 toosendansterol b 21626487 C[C@@H]([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O C[C@@H]([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O 0 TCMID_I_21434 itcm_i_34513 34514 α-onoceradiene 21626533 CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CCC3=C(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CCC3=C(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C 0 TCMID_I_16100 | TCMID_I_16101 itcm_i_34514 34515 onocera-7,14-diene 21626534 CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)(CCCC2(C)C)C CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)(CCCC2(C)C)C 0 TCMID_I_16103 itcm_i_34515 34516 onocera-7,13-diene 21626535 CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CCCC4(C)C)C)C 0 TCMID_I_16102 itcm_i_34516 34517 onocera-7,14(27)-diene 21626536 CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C)(CCCC2(C)C)C CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C)(CCCC2(C)C)C 0 TCMID_I_16104 itcm_i_34517 34518 onocera-8,14(27)-diene 21626537 CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C 0 TCMID_I_16105 itcm_i_34518 34519 3-o-2-l-rhamnopyranosyl-(1→3)-β-d-glucopy-ranosyl-(1→3)-α-l-rhamnopyranosyl-(1→2)-α-l-arabinopyranosylhederagenin 28-o-β-d-gluco-pyra-nosyl-(1→6)-β-d-glucopyra-nosylester 21626540 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_18702 itcm_i_34519 34520 3β-o-(β-glucopyranosyl-(1→3)-α-rhamno-pyranosyl-(1→2)-α-arabinopyranosyl)-lup-12-en-28-o-(α-rhamnopyranosyl-(1→4)-β-glucopyranosyl-(1→6)-β-galactopyranosyl)ester 21626542 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_8717 | TCMID_I_8719 itcm_i_34520 34521 karakanine 21626613 CCN1C2[C@@H]3C[C@H]4[C@@]2([C@@H]5CC[C@]4(C1O5)C)[C@@H]6C[C@@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC CCN1C2[C@@H]3C[C@H]4[C@@]2([C@@H]5CC[C@]4(C1O5)C)[C@@H]6C[C@@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC 0 TCMID_I_12158 itcm_i_34521 34522 umbrofine 21626615 CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)OC CCN1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)OC 0 TCMID_I_22183 itcm_i_34522 34523 cycloalpioside c 21626651 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C[C@@H]([C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C[C@@H]([C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O 0 TCMID_I_4464 itcm_i_34523 34524 oleanolicacid-3-o-α-l-rhamnopyranosyl-(1→2)-[β-d-glucopyranosyl-(1→4)]-α-l-arabinopyranoside 21626678 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)O)O)O 0 TCMID_I_16049 itcm_i_34524 34525 catechin-3-o-rhamnopyranoside 21626704 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O)O)O 2 TCMID_I_26370 itcm_i_34525 34526 procyanidin b7-3-o-gallate 21626728 C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 5 TCMID_I_17877 itcm_i_34526 34527 Threo-buddlenol C 21627696 COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO 3 TCMID_I_32849 itcm_i_34527 34528 (± )-buddlenol D 21627706 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)O)OC)O)OC COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)O)OC)O)OC 3 TCMID_I_32850 | TCMID_I_34050 itcm_i_34528 34529 beesioside f 21629523 CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]2([C@H]1[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]2([C@H]1[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C 0 TCMID_I_2197 itcm_i_34529 34530 tomentoside a 21629529 C[C@@H]1CC[C@@]2(CCC3=C([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@@H]1CC[C@@]2(CCC3=C([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_21425 itcm_i_34530 34531 tomentoside b 21629530 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=C([C@@]4(CC[C@H]3C2(C)C)C)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=C([C@@]4(CC[C@H]3C2(C)C)C)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_21426 itcm_i_34531 34532 chrysoeriol 6-c-β-l-boivinopyranoside 21629594 C[C@H]1[C@H]([C@@H](C[C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)O)O C[C@H]1[C@H]([C@@H](C[C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)O)O 3 TCMID_I_3605 itcm_i_34532 34533 (4 e,2s,3r)-2-n-octadecanoyl-4-tetradecasphin-genine 21629598 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC)O CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC)O 0 TCMID_I_15942 itcm_i_34533 34534 octahydro-4-hydroxy-3α-methyl-7-methylene-α-(1-methylethyl)-1h-indene-1-methanol 21629614 CC(C)[C@@H]([C@@H]1CC[C@]2([C@H]1C(=C)CC[C@@H]2O)C)O CC(C)[C@@H]([C@@H]1CC[C@]2([C@H]1C(=C)CC[C@@H]2O)C)O 0 TCMID_I_15956 itcm_i_34534 34535 rubianol a 21629620 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)CO)O 0 TCMID_I_18986 itcm_i_34535 34536 rubianol b 21629622 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O 0 TCMID_I_18987 itcm_i_34536 34537 rubianol c 21629623 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)COC(=O)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)COC(=O)C)O 0 TCMID_I_18988 itcm_i_34537 34538 rubianol d 21629625 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)C)COC(=O)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)C)COC(=O)C)O 0 TCMID_I_18989 itcm_i_34538 34539 rubianol e 21629627 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)O)C)C)COC(=O)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)O)C)C)COC(=O)C)O 0 TCMID_I_18990 itcm_i_34539 34540 rubianoside i 21629628 CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2 CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2 0 TCMID_I_18992 itcm_i_34540 34541 ilexoside b methyl ester 21629803 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC 0 TCMID_I_10980 itcm_i_34541 34542 icariside c3 21629841 C/C(=C\CCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@@H](C(C)(C)O)O C/C(=C\CCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@@H](C(C)(C)O)O 0 TCMID_I_10946 itcm_i_34542 34543 13αh-malabaricatriene 21629956 CC(=CCC/C(=C/CCC(=C)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C CC(=CCC/C(=C/CCC(=C)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C 0 TCMID_I_13406 | TCMID_I_31479 itcm_i_34543 34544 (2s)-hydroxy-3,4-dehydroneomajucin 21629990 C[C@@H]1[C@@H](C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O C[C@@H]1[C@@H](C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O 0 TCMID_I_9974 itcm_i_34544 34545 isosyringalide 3'-α-l-rhamnopyranoside 21629998 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 TCMID_I_11722 itcm_i_34545 34546 ringenin 7-o-(6''-o-trans-p-coumaroyl)-glucoside 21630092 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O 3 TCMID_I_15272 itcm_i_34546 34547 (6r,7 e,9r)-9-hydroxy-4,7-megastigmadien-3-one 21630891 CC1=CC(=O)CC([C@H]1/C=C/[C@H](C)O)(C)C CC1=CC(=O)CC([C@H]1/C=C/[C@H](C)O)(C)C 0 TCMID_I_10368 | TCMID_I_42841 | TCMID_I_42846 itcm_i_34547 34548 lirionoside c 21630892 CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_12852 itcm_i_34548 34549 alangionoside a 21630900 C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O 0 TCMID_I_26648 itcm_i_34549 34550 neoisomenthyl acetate 21630934 C[C@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C C[C@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C 0 TCMID_I_26111 itcm_i_34550 34551 (1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-β-d-glu-copyranoside 21630948 C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C 0 TCMID_I_13747 itcm_i_34551 34552 (3r,4s,6r)-p-menth-1-ene-3,6-diol 6-o-β-d-glu-copyranoside 21630977 CC1=C[C@H]([C@@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C)O CC1=C[C@H]([C@@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C)O 0 TCMID_I_13751 itcm_i_34552 34553 (1s,4r,6s)-6-hydroxycamphorβ-d-glucopyrano-side 21631088 C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_9879 | TCMID_I_26949 itcm_i_34553 34554 mudanpiosides F 21631108 CC1=CC(=O)[C@@H]2C[C@]1([C@@]2(C)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=CC(=O)[C@@H]2C[C@]1([C@@]2(C)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_32852 itcm_i_34554 34555 6α-methyl-2,6β-dihydroxymethylbicyclo-[3.1.1]-hept-2-ene 21631112 C[C@@]1([C@@H]2CC=C([C@H]1C2)CO)CO C[C@@]1([C@@H]2CC=C([C@H]1C2)CO)CO 0 TCMID_I_14303 | TCMID_I_31591 itcm_i_34555 34556 artemislactone 21632760 C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@@]([C@H]3OC(=O)C2=C)(C)O C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@@]([C@H]3OC(=O)C2=C)(C)O 0 TCMID_I_1801 itcm_i_34556 34557 7β, 18-dihydroxydehydroabietanol 21632835 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@@H]2O)(C)CO)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@@H]2O)(C)CO)C 1 TCMID_I_41123 itcm_i_34557 34558 12-hydroxydehydroabietinol 21632843 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O 1 TCMID_I_9969 itcm_i_34558 34559 kuwanon p 21632940 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)/C=C/C5=CC(=CC(=C5)O)O)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)/C=C/C5=CC(=CC(=C5)O)O)O)O 4 TCMID_I_12386 itcm_i_34559 34560 methyl ganoderate d 21632958 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 TCMID_I_27686 itcm_i_34560 34561 (23s)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-β-d-glucopyra-nosyl-(1→2)-o-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one 21632991 CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7131 itcm_i_34561 34562 (23s)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[β-d-glucopyra-nosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopyranosyl-(1→6)-β-d-glucopyra-nosyl)oxy]-27-norlanost-8-en-24-one 21632992 CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7133 itcm_i_34562 34563 campsiside 21633005 C[C@@]1([C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O C[C@@]1([C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O 1 TCMID_I_40293 itcm_i_34563 34564 (24s)-pseudoginsenosidert4 21633074 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C 0 TCMID_I_18012 | TCMID_I_27633 itcm_i_34564 34565 leontoside d 21633190 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_12639 itcm_i_34565 34566 cyclocanthoside e 21633193 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O 0 TCMID_I_4477 | TCMID_I_21085 itcm_i_34566 34567 21β-hydroxyserrat-14-en-3-one 21633215 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CCC(=O)C3(C)C)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CCC(=O)C3(C)C)C 0 TCMID_I_10701 itcm_i_34567 34568 3β-hydroxyserrat-14-en-21-one 21633217 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C2)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C2)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_10702 itcm_i_34568 34569 gnetin c 21633857 C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O 4 TCMID_I_8878 itcm_i_34569 34570 montanin d 21634412 C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)CO)O C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)CO)O 1 TCMID_I_14938 itcm_i_34570 34571 diacetyl montanin d 21634413 C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)COC(=O)C)OC(=O)C C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)COC(=O)C)OC(=O)C 1 TCMID_I_5341 itcm_i_34571 34572 yesanchinoside b 21635699 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C 0 TCMID_I_22878 itcm_i_34572 34573 agallochin g 21635708 C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C=C2 C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C=C2 0 TCMID_I_690 itcm_i_34573 34574 2-acetoxy-1,15-beyeradiene-3,12-dione 21635711 CC(=O)OC1=C[C@]2([C@@H](CC[C@]34[C@@H]2CC(=O)[C@](C3)(C=C4)C)C(C1=O)(C)C)C CC(=O)OC1=C[C@]2([C@@H](CC[C@]34[C@@H]2CC(=O)[C@](C3)(C=C4)C)C(C1=O)(C)C)C 0 TCMID_I_134 itcm_i_34574 34575 2-hydroxy-1,15-beyeradiene-3,12-dione 21635712 C[C@]12C[C@@]3(CC[C@@H]4[C@@]([C@H]3CC1=O)(C=C(C(=O)C4(C)C)O)C)C=C2 C[C@]12C[C@@]3(CC[C@@H]4[C@@]([C@H]3CC1=O)(C=C(C(=O)C4(C)C)O)C)C=C2 0 TCMID_I_9851 itcm_i_34575 34576 6-o-α-l-(2''-o-,4''-o-dibenzoyl)rhamnopyranos-ylcatalpol 21635729 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)O)OC(=O)C7=CC=CC=C7 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC=CC=C6)O)OC(=O)C7=CC=CC=C7 2 TCMID_I_5388 itcm_i_34576 34577 6-o-α-l-(3''-o-,4''-o-dibenzoyl)rhamnopyranos-ylcatalpol 21635730 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 2 TCMID_I_5389 itcm_i_34577 34578 ilekudinoside a 21635821 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 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C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC 0 TCMID_I_28294 itcm_i_34584 34585 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone 21636239 COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)O)OC COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)O)OC 2 TCMID_I_41124 itcm_i_34585 34586 pm-2004-70-458-4 21636321 C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_17565 itcm_i_34586 34587 21β, 22α-O-diangeloyl-barringtogenol C 21636448 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 TCMID_I_28502 | TCMID_I_30324 itcm_i_34590 34591 3-o-acetylsaikosaponin d 21637628 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC(=O)C)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC(=O)C)O)O 0 TCMID_I_501 itcm_i_34591 34592 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itcm_i_34602 34603 tubuloside c 21637831 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C 2 TCMID_I_22079 itcm_i_34603 34604 tubuloside d 21637832 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)OC(=O)C 2 TCMID_I_22080 itcm_i_34604 34605 2-(4'-aminobenzemine)-pyrimidine 21653136 C1=CN=C(N=C1)NC2=CC=C(C=C2)N 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CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)[C@]5(C[C@@]67C=C[C@@]5([C@@H]6[C@@H]8[C@@H](CC[C@@]7(C)O)C(=C)C(=O)O8)C)C(=O)O4 0 TCMID_I_1806 itcm_i_34609 34610 Elfvingic acid A 21668663 CC(CC(=O)/C=C(/C)\[C@H]1C[C@H]([C@@]2([C@@]1([C@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O CC(CC(=O)/C=C(/C)\[C@H]1C[C@H]([C@@]2([C@@]1([C@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 TCMID_I_32855 itcm_i_34610 34611 Elfvingic acid B 21668664 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O 0 TCMID_I_38755 itcm_i_34611 34612 Elfvingic acid C 21668665 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C)O)O)C(=O)O 0 TCMID_I_32856 itcm_i_34612 34613 Elfvingic acid D 21668666 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O)O)C(=O)O 0 TCMID_I_38767 itcm_i_34613 34614 Elfvingic acid E 21668667 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)O)C(=O)O 0 TCMID_I_38768 itcm_i_34614 34615 Elfvingic acid F 21668668 CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)CO)C)C)O)O)C(=O)O CC(CC(=O)C[C@@](C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)CO)C)C)O)O)C(=O)O 0 TCMID_I_38769 itcm_i_34615 34616 qianhucoumarin d 21668701 CC(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C CC(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 TCMID_I_18271 | TCMID_I_29072 itcm_i_34616 34617 dendroside B 21668724 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)CO)O)O)O)O 1 TCMID_I_38668 MOL002921 itcm_i_34617 34618 (±)-trans-3-(2,4,5-trimethoxyphenyl)-4-[(e)-2,4,5-trimethoxystyryl]-cyclohexene 21668968 COC1=CC(=C(C=C1/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3OC)OC)OC)OC)OC COC1=CC(=C(C=C1/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3OC)OC)OC)OC)OC 2 TCMID_I_21915 itcm_i_34618 34619 condurangoglycoside ao 21668980 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H]([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H]([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC 1 TCMID_I_30803 itcm_i_34619 34620 mallonin 21668995 C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O 2 TCMID_I_13416 itcm_i_34620 34621 3β,11α-dihydroxy-olean-12-ene 21669100 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O)[C@@H]2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O)[C@@H]2[C@H]1C)C)C 0 TCMID_I_6056 itcm_i_34621 34622 angelol a 21669994 C/C=C(/C)\C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O C/C=C(/C)\C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O 2 TCMID_I_27131 itcm_i_34622 34623 angelol,h 21669996 CC(C)CC(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O CC(C)CC(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O 2 TCMID_I_27926 MOL004782 itcm_i_34623 34624 3,4,5-trimethoxyphenyl(6'-o-galloyl)-β-d-glucopyranoside 21670002 COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC 2 TCMID_I_21910 itcm_i_34624 34625 aspidistrin 21670028 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_1898 itcm_i_34625 34626 12,16-epoxy-11,14-dihydroxy-6-methoxy-17(15-16)-abeo-abieta-5,8,11,13,15-pentaene-3,7-dione 21672028 CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=O)C(C4=C(C3=O)OC)(C)C)C)O CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=O)C(C4=C(C3=O)OC)(C)C)C)O 2 TCMID_I_7079 itcm_i_34626 34627 pinocembrin 7-o-apiosyl(1→5)apiosyl(1→2)-β-d-glucopyranoside 21672032 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=CC=C6 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=CC=C6 2 TCMID_I_17390 itcm_i_34627 34628 isodulcinol 21672082 C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C5=CC=CC=C5)CC2=O C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C5=CC=CC=C5)CC2=O 1 TCMID_I_11402 itcm_i_34628 34629 4-episcopadulcicacid b 21672083 C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O 1 TCMID_I_7015 itcm_i_34629 34630 2,3-dehydroneomajucin 21672429 C[C@@H]1C=C[C@]2([C@@]13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O C[C@@H]1C=C[C@]2([C@@]13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O 0 TCMID_I_4952 itcm_i_34630 34631 repandusinicacid a 21672436 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O 4 TCMID_I_18609 itcm_i_34631 34632 adenostemmoic acid b 21672519 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O 0 TCMID_I_24835 itcm_i_34632 34633 adenostemmmoside b 21672520 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 TCMID_I_23673 itcm_i_34633 34634 onoceranoxide 21672657 C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4(O3)C)(C)C)C)C)(C)C C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4(O3)C)(C)C)C)C)(C)C 0 TCMID_I_16106 itcm_i_34634 34635 nepehinol 21672667 CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C 0 TCMID_I_15473 itcm_i_34635 34636 3β-hydroxylupane-13β,28-lactone 21672695 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C(=O)O 0 TCMID_I_10338 itcm_i_34636 34637 antiarojavoside 21673489 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O 0 TCMID_I_1378 itcm_i_34637 34638 annomonicin 21674082 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O 0 TCMID_I_1306 itcm_i_34638 34639 notoginsenoside p 21674163 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)O)C 0 TCMID_I_15825 | TCMID_I_28161 | TCMID_I_30399 itcm_i_34639 34640 notoginsenoside t 21674166 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C 0 TCMID_I_15833 | TCMID_I_27888 | TCMID_I_28102 itcm_i_34640 34641 1,1,2-trimethyl-tricyclodecane 21675879 C[C@H]1CCCCC1(C)C C[C@H]1CCCCC1(C)C 0 TCMID_I_41213 itcm_i_34641 34642 broussoflavonol a 21676157 CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C 3 TCMID_I_2631 itcm_i_34642 34643 lespedezol d1 21676223 COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)O COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)O 2 TCMID_I_12687 itcm_i_34643 34644 5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one 21676260 COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O 2 TCMID_I_29099 itcm_i_34644 34645 (+)-catechin-(4→8)-(+)-catechin-(4→8)-(-)-epicatechin 21676343 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O 6 TCMID_I_36656 MOL007286 itcm_i_34645 34646 procyanidin c1-3',3''-di-o-gallate 21676353 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O 8 TCMID_I_17880 itcm_i_34646 34647 cinchoin,iib 21676385 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O 5 TCMID_I_29187 itcm_i_34647 34648 15β-hydroxyklaineanone 21677660 C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]2([C@H]([C@H]([C@@H]1O)O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C)O C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]2([C@H]([C@H]([C@@H]1O)O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C)O 0 TCMID_I_10289 itcm_i_34648 34649 maytanbutacine 21678373 CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3(C6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3(C6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C 0 SMIT16444 TCMID_I_13611 itcm_i_34649 34650 withanone 21679027 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C 0 TCMID_I_22689 itcm_i_34650 34651 deoxyandrographolide 79233-15-1 21679042 CC1=C([C@@]2(CC[C@H]([C@@]([C@H]2CC1)(C)CO)O)C)CCC3=CCOC3=O CC1=C([C@@]2(CC[C@H]([C@@]([C@H]2CC1)(C)CO)O)C)CCC3=CCOC3=O 0 SMIT00377 TCMID_I_5151 itcm_i_34651 34652 5α-deacetylbaccatini 21679294 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_4720 | TCMID_I_4983 itcm_i_34652 34653 1β-dehydroxybaccatin iv 21679295 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_4979 itcm_i_34653 34654 3α,4α-epoxyfilicane 21680339 C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H]6[C@]5(O6)C)C)C C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H]6[C@]5(O6)C)C)C 0 TCMID_I_7098 itcm_i_34654 34655 agalligenin b 21681164 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O 0 TCMID_I_1132 itcm_i_34655 34656 agalligenone b 21681165 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)CO5)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)CO5)C)C)(C)CO)O 0 TCMID_I_1133 itcm_i_34656 34657 chamanetin 21721821 C1C(OC2=C(C(=CC(=C2C1=O)O)O)CC3=CC=CC=C3O)C4=CC=CC=C4 C1C(OC2=C(C(=CC(=C2C1=O)O)O)CC3=CC=CC=C3O)C4=CC=CC=C4 3 TCMID_I_3463 itcm_i_34657 34658 cedrin 21721881 CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)O)O)O)O CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)O)O)O)O 2 TCMID_I_32858 itcm_i_34658 34659 Cirsitakaogenin 21721895 CC(=O)OC1=CC(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC)OC(=O)C CC(=O)OC1=CC(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC)OC(=O)C 3 TCMID_I_34808 itcm_i_34659 34660 isoscoparin 2''-o-(6'''-(e)-p-coumaroyl)glucoside 21722001 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O 4 TCMID_I_11697 itcm_i_34660 34661 6-c-arabinopyranosyl-8-c-glucopyranosyl-5,7-dihydroxyflavone 21722008 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_1568 itcm_i_34661 34662 Quercetin 3-O-glucuronide 21722016 COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_32859 itcm_i_34662 34663 patuletin-7-o-β-d-glucopyranoside 21722018 COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O 3 TCMID_I_16716 | TCMID_I_27465 | TCMID_I_30203 itcm_i_34663 34664 cis-3,5,3'-trihydroxy-4'-methoxystilbene-3-o-β-d-glucopyranoside 21722184 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_21772 itcm_i_34664 34665 4,8-dihydroxyepipinoresinol 21722919 COC1=C(C=CC(=C1)[C@@H]2[C@@H]3[C@@H]([C@H](O[C@@H]3O)C4=CC(=C(C=C4)O)OC)[C@H](O2)O)O COC1=C(C=CC(=C1)[C@@H]2[C@@H]3[C@@H]([C@H](O[C@@H]3O)C4=CC(=C(C=C4)O)OC)[C@H](O2)O)O 2 TCMID_I_5870 itcm_i_34665 34666 (2r-trans)-2,3-dihydro-2-(4-hydroxy-3-me-thoxyphenyl)-3-(hydroxymethyl)-7-hydroxy-5-benzofuran-propanol 21722963 COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O 2 TCMID_I_5638 itcm_i_34666 34667 isobisabolone A 21724304 CC(=CCCC(=C)C1CCC(=C)CC1)C CC(=CCCC(=C)C1CCC(=C)CC1)C 0 TCMID_I_36729 itcm_i_34667 34668 nishindaside 21724410 CO[C@H]1C[C@H]2[C@@H](C=C([C@H]2[C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O CO[C@H]1C[C@H]2[C@@H](C=C([C@H]2[C@@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COC(=O)C4=CC=C(C=C4)O)O 1 TCMID_I_15619 itcm_i_34668 34669 valerenone 21724424 C[C@@H]1CC[C@H](C2=C(CC[C@@H]12)C)/C=C(\C)/C=O C[C@@H]1CC[C@H](C2=C(CC[C@@H]12)C)/C=C(\C)/C=O 0 TCMID_I_22300 itcm_i_34669 34670 methyl 8-α-humula-6z,9 e-dien-12-oate 21724965 C/C/1=C/CC/C(=C/CC(/C=C/C1=O)(C)C)/C(=O)OC C/C/1=C/CC/C(=C/CC(/C=C/C1=O)(C)C)/C(=O)OC 0 TCMID_I_14484 | TCMID_I_14637 itcm_i_34670 34671 asteriscunolide c 21725258 C/C/1=C/CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O C/C/1=C/CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O 0 TCMID_I_1925 itcm_i_34671 34672 ent-3β,(13s)-dihydroxyatis-16-en-14-one 21726551 C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C)O C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@@](C4)(CO)O)(C)C)O 0 TCMID_I_5759 itcm_i_34672 34673 (-)-13,14-dehydrosophoridine 21763818 C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 0 TCMID_I_29324 | TCMID_I_42124 itcm_i_34673 34674 hedytriol 21768605 C/C/1=C\CC/C(=C\CC(CC1)C(C)(C)O)/C C/C/1=C\CC/C(=C\CC(CC1)C(C)(C)O)/C 0 TCMID_I_38141 itcm_i_34674 34675 singueanol i 21769372 CC1=C(C=C2C(=C3C[C@](CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5C[C@](CC(=O)C5=C(C6=C(C(=C(C=C46)OC)C)O)O)(C)O)OC CC1=C(C=C2C(=C3C[C@](CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5C[C@](CC(=O)C5=C(C6=C(C(=C(C=C46)OC)C)O)O)(C)O)OC 4 TCMID_I_19917 itcm_i_34675 34676 valivine 21769916 C[C@@H](C1CCCCCN1C)C2(C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O C[C@@H](C1CCCCCN1C)C2(C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O)O 0 TCMID_I_22310 itcm_i_34676 34677 l-3α,6β-ditigloyloxytropane 21769957 C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)OC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)OC(=O)/C(=C/C)/C 0 TCMID_I_6524 itcm_i_34677 34678 cachineside iv 21770829 C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 TCMID_I_2841 itcm_i_34678 34679 euphornin b 21771753 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)O)OC(=O)C)\C)O C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)O)OC(=O)C)\C)O 1 TCMID_I_26666 MOL013397 itcm_i_34679 34680 epoxyeleganolactone 21773569 CC(=C[C@H](C/C(=C/CC/C(=C/CCC1C2C(O2)OC1=O)/C)/C)O)C CC(=C[C@H](C/C(=C/CC/C(=C/CCC1C2C(O2)OC1=O)/C)/C)O)C 0 TCMID_I_7085 itcm_i_34680 34681 (-)-variabillin 21774617 CCCCCCCC(C)CCCCCCCCCC(=O)OC\1=C(C(=O)O/C1=C\[C@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)C CCCCCCCC(C)CCCCCCCCCC(=O)OC\1=C(C(=O)O/C1=C\[C@H](C)CCC/C(=C/CC/C(=C/CCC2=COC=C2)/C)/C)C 1 TCMID_I_32192 itcm_i_34681 34682 2-bromo-3-chloro-5-acetoxy-chamigra-7(14),9-dien-8-one 21774674 CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@]12C(=C)C(=O)C=CC2(C)C)Br)(C)Cl CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@]12C(=C)C(=O)C=CC2(C)C)Br)(C)Cl 0 TCMID_I_2620 itcm_i_34682 34683 pentylhentriacontanoate 21775821 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC 0 TCMID_I_16881 itcm_i_34683 34684 tanzawaicacid f 21775855 C[C@@H]1CC(C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)C(=O)O C[C@@H]1CC(C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)C(=O)O 0 TCMID_I_20675 itcm_i_34684 34685 cis-(s)-12-hydroxygeranylgeranial 21776109 CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)O)C CC(=CC[C@@H](/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)O)C 0 TCMID_I_10141 itcm_i_34685 34686 juncenolideb 21776981 CC1C(=O)OC\2C1([C@@H](C3[C@@]([C@@H](/C=C\C(=C2)\CO)OC(=O)C)(C(C(C[C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O CC1C(=O)OC\2C1([C@@H](C3[C@@]([C@@H](/C=C\C(=C2)\CO)OC(=O)C)(C(C(C[C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O 0 TCMID_I_11947 itcm_i_34686 34687 1-(3-hydroxyphenyl)-hexane-2,5-diol 21778050 CC(CCC(CC1=CC(=CC=C1)O)O)O CC(CCC(CC1=CC(=CC=C1)O)O)O 1 TCMID_I_10624 itcm_i_34687 34688 3-(3-hydroxybutyl)-1,1-dimethylisochroman-6,8-diol 21778051 CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O 1 TCMID_I_9863 | TCMID_I_21529 itcm_i_34688 34689 lembourside d 21778128 CC1=C[C@@H]2[C@@H](CC1)C(=C)C(C[C@H]2C(C)CCC[C@@H](C)[C@H]3OCC4[C@H](C(C([C@H](O3)O4)O)O)O)OC(=O)C CC1=C[C@@H]2[C@@H](CC1)C(=C)C(C[C@H]2C(C)CCC[C@@H](C)[C@H]3OCC4[C@H](C(C([C@H](O3)O4)O)O)O)OC(=O)C 0 TCMID_I_12617 itcm_i_34689 34690 plocoralide a 21778151 C/C(=C\CC(/C(=C/C(Cl)Cl)/C)Br)/CBr C/C(=C\CC(/C(=C/C(Cl)Cl)/C)Br)/CBr 0 TCMID_I_17549 itcm_i_34690 34691 15β,16β-isopropylidenedioxy-5α-cholest-3β,4β,6α,7α,8β,26-hexaol 21778162 C[C@H](CCCC(C)CO)[C@H]1[C@@H]2[C@H]([C@@H]3[C@@]1(CCC4[C@]3([C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)O)C)OC(O2)(C)C C[C@H](CCCC(C)CO)[C@H]1[C@@H]2[C@H]([C@@H]3[C@@]1(CCC4[C@]3([C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)O)C)OC(O2)(C)C 0 TCMID_I_11619 itcm_i_34691 34692 alismoxide 1 21778738 CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@](CC1)(C)O CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@](CC1)(C)O 0 TCMID_I_889 itcm_i_34692 34693 isobyakangelicin 21826768 CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O)O CC(C)(C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O)O 3 TCMID_I_29982 itcm_i_34693 34694 3-methyl- 1-dodecyn- 3-ol 21908640 CCCCCCCCCC(C)(C#C)O CCCCCCCCCC(C)(C#C)O 0 TCMID_I_35448 itcm_i_34694 34695 Pentadecanoate 1002-84-2 22169126 CCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCC(=O)[O-] 0 SMIT01725 TCMID_I_32861 itcm_i_34695 34696 N- methyl-propanediamine 22182297 CCC(N)NC CCC(N)NC 0 TCMID_I_35121 itcm_i_34696 34697 22-o-methylprotodioscin 22210652 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 TCMID_I_14690 itcm_i_34697 34698 2α,6α-dihydroxybetulinicacid 22211117 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(C[C@H]([C@@H](C([C@@H]5[C@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)O)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(C[C@H]([C@@H](C([C@@H]5[C@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)O)C)C(=O)O 0 TCMID_I_5772 itcm_i_34698 34699 metaplexigenin 22212439 CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C)O)O CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C)O)O 0 TCMID_I_13806 itcm_i_34699 34700 1,2,3,3alpha,8,8alpha-hexahydro-2,2,8-trimethyl-5,6-azulenedimethanol 22212474 C[C@@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO C[C@@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO 0 TCMID_I_31099 itcm_i_34700 34701 isolineolone 22213147 CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O 0 TCMID_I_11494 itcm_i_34701 34702 Stigmast-9(11)-en-3-ol 22215254 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C)C(C)C 0 TCMID_I_42154 itcm_i_34702 34703 (4S,6R)一6一Hydroxy-PIPeritone 22215384 CC1=CC(=O)[C@@H](C[C@H]1O)C(C)C CC1=CC(=O)[C@@H](C[C@H]1O)C(C)C 0 TCMID_I_42360 itcm_i_34703 34704 3,5-dimethyl-8-methoxy-3,4-dihydro-isocoumarin 22215549 C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)OC)C C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)OC)C 1 TCMID_I_6368 itcm_i_34704 34705 13-hydroxycapsidiol 22215701 C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)CO)O)O C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)CO)O)O 0 TCMID_I_9888 itcm_i_34705 34706 olean-11,13(18)-diene 22296785 C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C 0 TCMID_I_16019 itcm_i_34706 34707 1-(2-hydroxyphenylamino)-1-deoxy-β-gentio-bioside 1,2-carbamate 22297200 C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC2=O)O C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC2=O)O 1 TCMID_I_10608 itcm_i_34707 34708 1α,2α-diacetoxy-8β-isobutanoyloxy-9α-benzoyl-oxy-13-(α-methyl)butanoyloxy-4β,6β-dihydroxy-β-dihydroagarofuran 22297218 CCC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C CCC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C 1 TCMID_I_5311 itcm_i_34708 34709 condaline a 22297439 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4 3 TCMID_I_3962 itcm_i_34709 34710 (rel)-1β,2α-di-(2,4-dihydroxy-6-methoxyben-zoyl)-3β,4α-di-(4-methoxyphenyl)-cyclobu-tane 22297861 COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3OC)O)O)C(=O)C4=C(C=C(C=C4OC)O)O)C5=CC=C(C=C5)OC 4 TCMID_I_5478 itcm_i_34710 34711 dehydroflourensicacid 22298388 CC1CCC=C2C1(CC(CC2=O)C(=C)C(=O)O)C CC1CCC=C2C1(CC(CC2=O)C(=C)C(=O)O)C 0 TCMID_I_4917 itcm_i_34711 34712 (2r*,3s*,4r*,5r*,8r*,13s*,15r*)-5,8,15-tri-acetoxy-3-benzoyloxy-9,14-dioxojatropha-6(17),11e-diene 22298511 C[C@H]1C[C@@]2([C@@H]([C@@H]1OC(=O)C3=CC=CC=C3)[C@@H](C(=C)C[C@@H](C(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@H]1C[C@@]2([C@@H]([C@@H]1OC(=O)C3=CC=CC=C3)[C@@H](C(=C)C[C@@H](C(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_21497 itcm_i_34712 34713 methyl-n-butyl-uralsaponin a esters 22524292 CCCCOC(=O)[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)C)CCC4(C3C(=O)C=C5C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O)O CCCCOC(=O)[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)C)CCC4(C3C(=O)C=C5C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O)O 0 TCMID_I_14178 itcm_i_34713 34714 julibroside j9 22524324 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)OC(C)(CC/C=C(/CO)\C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)O)O)C)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)OC(C)(CC/C=C(/CO)\C(=O)OC3CC4(C(CC3(C)C)C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)O)O)C)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O 0 TCMID_I_11921 itcm_i_34714 34715 kusnesoline 22524335 C[C@]12CC(CC34C1C5CC67C3C8OC(C6C4N5C2)CC(C7)(O8)C)O C[C@]12CC(CC34C1C5CC67C3C8OC(C6C4N5C2)CC(C7)(O8)C)O 0 TCMID_I_12368 itcm_i_34715 34716 neocrycasin b 22524404 C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[O-] C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[O-] 0 TCMID_I_25434 itcm_i_34716 34717 neocrycasin e 22524406 C[N+](=NCO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-] C[N+](=NCO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-] 0 TCMID_I_25431 itcm_i_34717 34718 pukeensine 22524453 C[C@@]12CCCC34C1CC(C3N(C2)CCOCC5CC67CCC5CC6C89CCC[C@]1(C8CC7C9N2C1OCC2)C)C12C4CC(CC1)C(=C)[C@H]2O C[C@@]12CCCC34C1CC(C3N(C2)CCOCC5CC67CCC5CC6C89CCC[C@]1(C8CC7C9N2C1OCC2)C)C12C4CC(CC1)C(=C)[C@H]2O 0 TCMID_I_18175 itcm_i_34718 34719 hecogenin 3-o-β-d-glucopyranosyl-(1→2)-β-d-glucopyranosyl-(1→4)-β-d-galactopyra-noside 22524524 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_9253 itcm_i_34719 34720 genkwanine,b 22525445 CC1=NN(C(=C1/C=N\NC2=C[C@@H]3CC[C@@]2(C3(C)C)C)Cl)C4=CC=C(C=C4)F CC1=NN(C(=C1/C=N\NC2=C[C@@H]3CC[C@@]2(C3(C)C)C)Cl)C4=CC=C(C=C4)F 2 TCMID_I_28349 itcm_i_34720 34721 methylgerate 22565016 CC(=CCC/C(=C(\C)/C(=O)[O-])/C)C CC(=CCC/C(=C(\C)/C(=O)[O-])/C)C 0 TCMID_I_24803 itcm_i_34721 34722 1-Methyl-4-isopropenyl-benzene 22768675 CC1=C(C=C(C=C1)C(=C)C)OC CC1=C(C=C(C=C1)C(=C)C)OC 1 TCMID_I_34351 itcm_i_34722 34723 isoleosibirin 22789268 CCC1C(OC(O1)C2=CS[C@H]3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C CCC1C(OC(O1)C2=CS[C@H]3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C 2 TCMID_I_11485 itcm_i_34723 34724 inophylloidicacid a1 22795062 CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC 1 TCMID_I_11069 | TCMID_I_11072 itcm_i_34724 34725 tirucalla-8,24-diene 22814805 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@]1(CCC3=C2CCC4[C@@]3(CCCC4(C)C)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@]1(CCC3=C2CCC4[C@@]3(CCCC4(C)C)C)C)C 0 TCMID_I_21389 itcm_i_34725 34726 acetylsadaol 22832508 C[C@@H](CCC=C(C)C)C1CCC(=C)C2CC=C(C1C2OC(=O)C)C=O C[C@@H](CCC=C(C)C)C1CCC(=C)C2CC=C(C1C2OC(=O)C)C=O 0 TCMID_I_505 itcm_i_34726 34727 obtusallenetriol 22832841 C[C@H]1[C@@H]2[C@@H](C[C@H](O2)[C@H](C[C@H](/C=C/[C@H](O1)C=C=CBr)O)O)O C[C@H]1[C@@H]2[C@@H](C[C@H](O2)[C@H](C[C@H](/C=C/[C@H](O1)C=C=CBr)O)O)O 0 TCMID_I_15886 itcm_i_34727 34728 13-cis-crocetin β-Dgentiobiosyl-β-D-glucosyl ester 22833598 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)OC2C(C(C([C@@H](O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)OC2C(C(C([C@@H](O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O 0 TCMID_I_39310 itcm_i_34728 34729 gallotannin 1401-55-4 22833652 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]([C@H]3[C@@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]([C@H]3[C@@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O 3 SMIT00127 TCMID_I_23115 itcm_i_34729 34730 cyanidin-3-o-[2-o-(2-o-(trans-caffeoyl)-β-d-glucopyranosyl)-6-o-(2-o-(tartaryl)malonyl)-β-d-galactopyranosyl]-7-o-[6-o-(trans-caffeoyl)-β-d-glucopyranoside]-3'-o-[β-d-glucuronopyranoside] 22834553 C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O 5 TCMID_I_4435 itcm_i_34730 34731 lobelinin a 22834555 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 6 TCMID_I_12934 itcm_i_34731 34732 oenotherin t1 22834556 C1[C@@H]2[C@@H]3[C@@H]([C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]2[C@H]([C@@H]4[C@@H](COC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC([C@@H]([C@@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C4=C(C5C(=CC(=O)C([C@]5(O4)O)(O)O)C(=O)O3)C(=C2)C(=O)O1)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]2[C@H]([C@@H]4[C@@H](COC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC([C@@H]([C@@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C4=C(C5C(=CC(=O)C([C@]5(O4)O)(O)O)C(=O)O3)C(=C2)C(=O)O1)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O 11 TCMID_I_16002 itcm_i_34732 34733 astersaponin g 22835270 CN1/N=C/C2=CC=C(C=C2)OP3(=NP4(=S)OC5=CC=C(C=C5)C=NN(P(=S)(N(/N=C\C6=CC=C(C=C6)OP(=S)(N=P(OC7=CC=C(C=C7)/C=N\N(P1(=S)C8=CC=CC=C8)C)(OC9=CC=C(C=C9)/C=N\N(P(=S)(N(/N=C\C1=CC=C(O3)C=C1)C)C1=CC=CC=C1)C)C1=CC=CC=C1)OC1=CC=C(C=C1)/C=N\N(P(=S)(N(/N=C/C1=CC=C(O4)C=C1)C)C1=CC=CC=C1)C)C)C1=CC=CC=C1)C)C1=CC=CC=C1 CN1/N=C/C2=CC=C(C=C2)OP3(=NP4(=S)OC5=CC=C(C=C5)C=NN(P(=S)(N(/N=C\C6=CC=C(C=C6)OP(=S)(N=P(OC7=CC=C(C=C7)/C=N\N(P1(=S)C8=CC=CC=C8)C)(OC9=CC=C(C=C9)/C=N\N(P(=S)(N(/N=C\C1=CC=C(O3)C=C1)C)C1=CC=CC=C1)C)C1=CC=CC=C1)OC1=CC=C(C=C1)/C=N\N(P(=S)(N(/N=C/C1=CC=C(O4)C=C1)C)C1=CC=CC=C1)C)C)C1=CC=CC=C1)C)C1=CC=CC=C1 14 TCMID_I_1927 itcm_i_34733 34734 γ-glutamyl-serine 22844748 C(CC(=O)N[C@@H](CO)C(=O)O)[C@@H](C(=O)O)N C(CC(=O)N[C@@H](CO)C(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_8780 itcm_i_34734 34735 neochebulagicacid 22953270 C1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)[C@@H](CC(=O)O)[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O C1[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)[C@@H](CC(=O)O)[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O 4 TCMID_I_15354 itcm_i_34735 34736 4-hydroxy-3-nitrobenzoate 23062483 C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)[N+](=O)[O-])O C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)[N+](=O)[O-])O 2 TCMID_I_36547 itcm_i_34736 34737 Calamine 23083748 [O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2] [O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2] 0 TCMID_I_32869 itcm_i_34737 34738 27-hydroxy-3-oxo-witha-1,4,24-trienolide 23238568 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)CO CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)CO 0 TCMID_I_10586 itcm_i_34738 34739 odorine 23242585 CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2 CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2 1 TCMID_I_15992 itcm_i_34739 34740 3,4-didehydroxy-3'-deoxycapsanthin 23249552 CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C 0 TCMID_I_5471 itcm_i_34740 34741 xanthohumol h 23250007 CC(C)(CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O CC(C)(CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_22750 itcm_i_34741 34742 1,2-dihydroxyrutaecarpine 23250595 C1CN2C(=NC3=C(C2=O)C=CC(=C3O)O)C4=C1C5=CC=CC=C5N4 C1CN2C(=NC3=C(C2=O)C=CC(=C3O)O)C4=C1C5=CC=CC=C5N4 4 TCMID_I_6111 itcm_i_34742 34743 cornutin g 23250600 C[C@@H]1C[C@H]2[C@@]3([C@@H]([C@@]1(C)CC(=O)C4=COC=C4)CC[C@@H]([C@H]3C(=O)O2)OC(=O)C)C C[C@@H]1C[C@H]2[C@@]3([C@@H]([C@@]1(C)CC(=O)C4=COC=C4)CC[C@@H]([C@H]3C(=O)O2)OC(=O)C)C 1 TCMID_I_4070 itcm_i_34743 34744 delphinidin-3-o-(2''-o-α-rhamnosyl-6''-o-malonyl)-β-glucoside 23250609 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O 3 TCMID_I_5029 itcm_i_34744 34745 sugikurojin b 23250764 CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC 2 TCMID_I_20442 itcm_i_34745 34746 burkibin b 23250813 COC1=C(C=CC(=C1)C(=O)O[C@@H]2CC(C[C@H](C2O)OC(=O)C3=CC(=C(C=C3)O)OC)(C(=O)O)O)O COC1=C(C=CC(=C1)C(=O)O[C@@H]2CC(C[C@H](C2O)OC(=O)C3=CC(=C(C=C3)O)OC)(C(=O)O)O)O 2 TCMID_I_2762 itcm_i_34746 34747 burkibin c 23250814 COC1=C(C=CC(=C1)C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)C3=CC(=C(C=C3)O)OC)O)(C(=O)O)O)O COC1=C(C=CC(=C1)C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)C3=CC(=C(C=C3)O)OC)O)(C(=O)O)O)O 2 TCMID_I_2763 itcm_i_34747 34748 (9z,13z)-lutein-5,6-epoxide 23250910 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O 0 TCMID_I_13122 itcm_i_34748 34749 2,8-dimethyl-2-[(3 e,7 e)-4,8,12-trimethyltrideca-3,7,11-trienyl]-7-formyl-chroman-6-ol 23250957 CC1=C2C(=CC(=C1C=O)O)CCC(O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C CC1=C2C(=CC(=C1C=O)O)CCC(O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1 TCMID_I_6415 itcm_i_34749 34750 7α,18-diacetoxy-13β-methoxyabiet-8(14)-ene 23251064 CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)OC CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)OC 0 TCMID_I_5312 itcm_i_34750 34751 gilactone j 23251132 C[C@H]1[C@@H](C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC C[C@H]1[C@@H](C2=C3CC(=O)C4=C3NC(=C4C)C=C5C6=CCC(C(C6(C(=N5)C=C7C(=C(C(=CC1=N2)N7)C)C8CC(C8(C#N)C#N)(C#N)C#N)C)(C#N)C#N)(C#N)C#N)CCC(=O)OC 3 TCMID_I_15227 itcm_i_34751 34752 (3s,7 e,9r)-3,9-dihydroxy-5,7-megastigmadiene 23251168 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/[C@@H](C)O CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/[C@@H](C)O 0 TCMID_I_5956 itcm_i_34752 34753 (3s,5r,6s,7 e,9r)-5,6-epoxy-3,9-dihydroxy-7-megastigmene 23251169 C[C@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O C[C@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O 0 TCMID_I_7078 | TCMID_I_41392 itcm_i_34753 34754 (3s,5r,6r,7 e,9r)-3,5,6,9-tetrahydroxy-7-megastigmene 23251170 C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O 0 TCMID_I_21108 | TCMID_I_42641 itcm_i_34754 34755 stemodin-α-l-arabinofuranoside 23251212 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O 0 TCMID_I_20284 itcm_i_34755 34756 2α,3β,13(s),16α-tetrahydroxystemodane 23251213 C[C@@]1(CC[C@@]23[C@@H](CC[C@@H]4[C@@]2(C[C@H]([C@@H](C4(C)C)O)O)C)C[C@H]1C3O)O C[C@@]1(CC[C@@]23[C@@H](CC[C@@H]4[C@@]2(C[C@H]([C@@H](C4(C)C)O)O)C)C[C@H]1C3O)O 0 TCMID_I_21137 itcm_i_34756 34757 symplocos glomerata saponin 4 23251216 CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O 0 TCMID_I_20516 itcm_i_34757 34758 symplocos glomerata saponin 11 23251222 CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5C6=CC(CC[C@@]6(CC[C@]5([C@@]4(CC[C@H]3C2(C)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5C6=CC(CC[C@@]6(CC[C@]5([C@@]4(CC[C@H]3C2(C)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 TCMID_I_20523 itcm_i_34758 34759 (?)8,8'r-epi-holostylone 23251223 C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)O)OC)C C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)O)OC)C 2 TCMID_I_6931 itcm_i_34759 34760 7,8-seco-holostylone b 23251225 C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)OC)OC)C(=O)C C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)OC)OC)C(=O)C 2 TCMID_I_19601 itcm_i_34760 34761 epioritin-4α-ol-(6→6)-epioritin-4β-olhepta-o-methylether triacetate 23251512 CC(=O)O[C@H]1[C@H](OC2=C([C@@H]1OC)C=C(C(=C2OC)OC)C3=CC4=C(C(=C3OC)OC)O[C@@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC CC(=O)O[C@H]1[C@H](OC2=C([C@@H]1OC)C=C(C(=C2OC)OC)C3=CC4=C(C(=C3OC)OC)O[C@@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC 4 TCMID_I_6984 itcm_i_34761 34762 17-hydroxycryptotanshinone 23252570 CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC[C@@H]4CO)C CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC[C@@H]4CO)C 1 TCMID_I_30124 itcm_i_34762 34763 biformene 23252995 C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C 0 TCMID_I_32873 itcm_i_34763 34764 methy-lophiopogonone b 23259413 CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)O CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)O 3 TCMID_I_24219 itcm_i_34764 34765 chaetoglobosins,e 23259929 C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O 2 TCMID_I_29385 itcm_i_34765 34766 19-acetoxy-8(14),12e,15-labdatrien 23259968 C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)COC(=O)C)C)/C=C C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)COC(=O)C)C)/C=C 0 TCMID_I_30157 itcm_i_34766 34767 adenostemmoic acid a 23260136 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@@H]4O)O)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@@H]4O)O)(C)C(=O)O 0 TCMID_I_24814 itcm_i_34767 34768 adenostemmoic acid c 23260137 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@]([C@H]4O)(CO)O)O)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@]([C@H]4O)(CO)O)O)(C)C(=O)O 0 TCMID_I_24816 itcm_i_34768 34769 adenostemmoic acid d 23260141 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)(C)C(=O)O 0 TCMID_I_24811 itcm_i_34769 34770 adenostemmoic acid e 23260144 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)O)C)C(=O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)[C@@](C4=O)(CO)O)O)O)C)C(=O)O 0 TCMID_I_24810 itcm_i_34770 34771 pc-2000-53-503-15 23263888 CN(C)C(=O)/C=C(/C1=CC=CC=C1)\OC(=O)C2=CC=CC=C2 CN(C)C(=O)/C=C(/C1=CC=CC=C1)\OC(=O)C2=CC=CC=C2 2 TCMID_I_16726 itcm_i_34771 34772 ledecorine 23265121 CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3 CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3 2 TCMID_I_12597 itcm_i_34772 34773 finitin 23265302 C[C@@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@@H]2OC1=O)C)C C[C@@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@@H]2OC1=O)C)C 0 TCMID_I_7800 itcm_i_34773 34774 Δ3,5-deoxyneotigogenin 23265641 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 0 TCMID_I_5196 itcm_i_34774 34775 ledeboridine 23266059 CN1CCC2=CC(=C(C=C2[C@@]13[C@@H](C4=C([C@@H]3O)C5=C(C=C4)OCO5)O)O)OC CN1CCC2=CC(=C(C=C2[C@@]13[C@@H](C4=C([C@@H]3O)C5=C(C=C4)OCO5)O)O)OC 2 TCMID_I_12594 itcm_i_34775 34776 isodoforrestin 23304322 CC1(CCC[C@]2(C1C[C@@H](C3=CC(=C(C(=C3C2)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O)O)O)C CC1(CCC[C@]2(C1C[C@@H](C3=CC(=C(C(=C3C2)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O)O)O)C 1 TCMID_I_11380 itcm_i_34776 34777 ajugoside 23304363 CC(=O)O[C@]1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O)C CC(=O)O[C@]1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)O)C 0 SMIT14213 TCMID_I_816 itcm_i_34777 34778 erychrosol 23304371 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O[C@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O 0 TCMID_I_7296 itcm_i_34778 34779 26-o-β-d-glucopyranosyl(25r,s)-5α-furo-stane-12-one-20(22)-en-3β,26-diol-3-o-β-d-glucopyranosyl-(1→4)-β-d-galactopyranoside 23304405 CC1=C(OC2C1[C@@]3(C(C2)C4CCC5CC(CC[C@@]5(C4CC3=O)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1[C@@]3(C(C2)C4CCC5CC(CC[C@@]5(C4CC3=O)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_8633 | TCMID_I_25690 itcm_i_34779 34780 23-o-methyl malonylhederagenin 28-o-alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside 23304516 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)COC(=O)CC(=O)OC)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_31657 itcm_i_34780 34781 polyfoliolide b 23304617 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@@H]([C@H](CO6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@@H]([C@H](CO6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 0 TCMID_I_17609 itcm_i_34781 34782 solaplumbine 23304648 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C)NC1 0 TCMID_I_20048 itcm_i_34782 34783 (5beta,25s)-spirostan-3beta,15alpha,23alpha-triol-3-o-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside 23304656 CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC[C@H]6C5(CCC(C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)OC1)O CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC[C@H]6C5(CCC(C6)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)OC1)O 0 TCMID_I_25260 itcm_i_34783 34784 thladioside h1 23304705 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O 0 SMIT19504 TCMID_I_32062 itcm_i_34784 34785 condurangoglycoside c0 23304980 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CC[C@@H]4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CC[C@@H]4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC 1 TCMID_I_3965 itcm_i_34785 34786 aromadendrane-4β,10α-diol 23424711 C[C@@]1(CC[C@H]2[C@H](C2(C)C)[C@@H]3[C@@H]1CC[C@@]3(C)O)O C[C@@]1(CC[C@H]2[C@H](C2(C)C)[C@@H]3[C@@H]1CC[C@@]3(C)O)O 0 TCMID_I_1760 | TCMID_I_1761 itcm_i_34786 34787 Selin-4, 7(11)-diene 23425324 CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C 0 TCMID_I_41126 itcm_i_34787 34788 (z)-10,15-dibromo-9-hydroxychamigra-1,3(15),7(14)-triene 23425337 CC1([C@@H]([C@@H](CC(=C)[C@@]12CC/C(=C/Br)/C=C2)O)Br)C CC1([C@@H]([C@@H](CC(=C)[C@@]12CC/C(=C/Br)/C=C2)O)Br)C 0 TCMID_I_5399 itcm_i_34788 34789 1-acetamide-3,5-dibromo-1-hydroxy-4,4-di-methoxy-2,5-cyclohexadiene 23425612 COC1(C(=CC(C=C1Br)(CC(=O)N)O)Br)OC COC1(C(=CC(C=C1Br)(CC(=O)N)O)Br)OC 0 TCMID_I_110 itcm_i_34789 34790 (1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one 23426158 C/C/1=C/[C@@H]2[C@@]3([C@@H]([C@@H]4C(=C)[C@@H](C[C@H]([C@]4([C@@H](CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C C/C/1=C/[C@@H]2[C@@]3([C@@H]([C@@H]4C(=C)[C@@H](C[C@H]([C@]4([C@@H](CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C 0 TCMID_I_5295 itcm_i_34790 34791 triisofuhalol octaacetate 23426740 CC(=O)OC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C 3 TCMID_I_21853 itcm_i_34791 34792 pentaisofuhalol dodecaacetate 23426742 CC(=O)OC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C 5 TCMID_I_16847 itcm_i_34792 34793 (E,E)- 6, 10, 14- trimethyl- 5,9, 13-Pentadecatrien-2- one 23426805 CC(=CC(=O)C/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C CC(=CC(=O)C/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C 0 TCMID_I_41574 itcm_i_34793 34794 2,3,4,5,-trimethylphenyl-2-butene 23427116 CC1=C(C(=C(C=C1)/C=C/C(=O)C)C)C CC1=C(C(=C(C=C1)/C=C/C(=O)C)C)C 1 TCMID_I_42896 itcm_i_34794 34795 axinysterol 23427677 C[C@H](/C=C/[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](/C=C/[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 TCMID_I_2046 itcm_i_34795 34796 sedumoside a4 23582981 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)(C)C)O 0 TCMID_I_26622 itcm_i_34796 34797 sedumoside a5 23582982 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_26621 itcm_i_34797 34798 sedumoside a6 23582983 C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_26620 itcm_i_34798 34799 sedumoside h 23582984 CC1=CC(=O)CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC([C@H]1CC[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 0 TCMID_I_26610 | TCMID_I_26627 itcm_i_34799 34800 sedumoside i 23583099 C[C@@H]1CC(=O)CC([C@H]1CCC(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C C[C@@H]1CC(=O)CC([C@H]1CCC(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_26609 itcm_i_34800 34801 sarmentol i 23583100 CC1=CC(=O)CC([C@H]1CC[C@@H](CO)O)(C)C CC1=CC(=O)CC([C@H]1CC[C@@H](CO)O)(C)C 0 TCMID_I_26626 itcm_i_34801 34802 scutcbarbatine K 23583512 CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C 1 TCMID_I_32875 itcm_i_34802 34803 scutcbarbatine J 23583633 CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C)OC(=O)C6=CN=CC=C6)C CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C)OC(=O)C6=CN=CC=C6)C 2 TCMID_I_32876 itcm_i_34803 34804 7-0-nicotinoylscutebarbatine H 23583635 CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H]3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H]3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C 2 TCMID_I_32877 itcm_i_34804 34805 1-Ethyl-2-methyl-cyclododecane 23620236 CC[C@H]1CCCC[C@H]1C CC[C@H]1CCCC[C@H]1C 0 TCMID_I_36212 itcm_i_34805 34806 bornylisovalerate 23623651 CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C 0 TCMID_I_24627 | TCMID_I_2560 itcm_i_34806 34807 dihydrotricin 23626481 COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O 2 TCMID_I_43016 itcm_i_34807 34808 xerophilusin e 23626808 CC1(CCC[C@@]2([C@@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)C=O)C CC1(CCC[C@@]2([C@@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)C=O)C 0 TCMID_I_22774 itcm_i_34808 34809 stilbostemin n 23630996 COC1=CC=CC=C1CCC2=CC(=CC(=C2)OC)O COC1=CC=CC=C1CCC2=CC(=CC(=C2)OC)O 2 TCMID_I_26196 itcm_i_34809 34810 epiceanothic acid 23631167 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O 0 TCMID_I_34925 itcm_i_34810 34811 silymandin 23634490 COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3C(=C[C@H]2C(=O)O)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3C(=C[C@H]2C(=O)O)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O 2 TCMID_I_38772 itcm_i_34811 34812 isorhamnetin 3-o-rhamnoside 23634491 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O 3 TCMID_I_11663 itcm_i_34812 34813 (3s,5r,6r,7 e,9s)-megastigman-7-ene-3,5,6,9-tetrol-3-o-β-d-glucopyranoside 23638287 C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O)O C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O)O 0 TCMID_I_13637 itcm_i_34813 34814 3-o-α-l-arabinopyranosyl-(1→6)-β-d-gluco-pyranoside of butyl(3s)-hydroxybutanoate 23638289 CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O 0 TCMID_I_1563 itcm_i_34814 34815 benzyl methylketone 23648191 CC(=O)CCCCC[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CC3=CC=CC=C3)(C)C CC(=O)CCCCC[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CC3=CC=CC=C3)(C)C 1 TCMID_I_24670 itcm_i_34815 34816 Jiang flavonoids 23653789 C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5 C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5 2 TCMID_I_40081 itcm_i_34816 34817 bruceine,j 23656476 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)O)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)O)O)O)C)O 0 TCMID_I_27925 itcm_i_34817 34818 bruceantinol,b 23656477 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)O)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)O)O)O)C)O 0 TCMID_I_28186 | TCMID_I_30513 itcm_i_34818 34819 torachrysone,8-o-[beta-d-glucopyranosyl(1-3)-o-beta-d-glucopyranosyl(1-6)-o-beta-d-glucopyranoside] 23658649 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC 2 TCMID_I_28601 itcm_i_34819 34820 2α, 25-dimethylmelianodiol-[(21R, 23R)-epoxy-24-hydroxy-21α, 25-methoxy]tirucalla-7-en-3-one 23658828 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)C(C(C)(C)O)O)C C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5OC)C(C(C)(C)O)O)C 0 TCMID_I_42691 itcm_i_34820 34821 stigmasta-5,22-dien-3β-ol-7-one 23659788 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C 0 TCMID_I_20331 itcm_i_34821 34822 sodium protocatechuate 23665816 C1=CC(=C(C=C1C(=O)[O-])O)O.[+] C1=CC(=C(C=C1C(=O)[O-])O)O.[+] 1 TCMID_I_20019 itcm_i_34822 34823 sodium vanillate 23675709 COC1=C(C=CC(=C1)C(=O)[O-])O.[+] COC1=C(C=CC(=C1)C(=O)[O-])O.[+] 1 TCMID_I_20023 itcm_i_34823 34824 quercetin-3',4',7-trimethyl ether-3-sulfate 23679532 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OS(=O)[O-])OC.[+] COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OS(=O)[O-])OC.[+] 3 TCMID_I_18391 itcm_i_34824 34825 o-pyrocatechuicacid 23687224 C1=CC(=C(C(=C1)O)O)C(=O)[O-].[+] C1=CC(=C(C(=C1)O)O)C(=O)[O-].[+] 1 TCMID_I_18249 itcm_i_34825 34826 sulfopatrinoside i 23706217 C[C@@H]1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)[O-])O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O.[+] C[C@@H]1CC[C@@]2(CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)[O-])O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O.[+] 0 SMIT17830 TCMID_I_20460 itcm_i_34826 34827 sulfopatrinoside ii 23706218 C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4C3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)COS(=O)(=O)[O-])O.[+] C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4C3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)COS(=O)(=O)[O-])O.[+] 0 TCMID_I_20461 itcm_i_34827 34828 sodium danshensu 23711819 C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[+] C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[+] 1 TCMID_I_32882 itcm_i_34828 34829 sumaresinolicacid 23723041 C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O 0 TCMID_I_20468 itcm_i_34829 34830 trifolirhizin-6''-o-malote 23724669 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6 2 TCMID_I_21622 itcm_i_34830 34831 5-hydroxymethylisochroman-1-one 23725722 C1COC(=O)C2=CC=CC(=C21)CO C1COC(=O)C2=CC=CC(=C21)CO 1 TCMID_I_10497 itcm_i_34831 34832 tonkinochromane,d 23730688 CC1(CCC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C)CCC(C)(C)O)C CC1(CCC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C5=C(C=C4)OC(CC5)(C)C)CCC(C)(C)O)C 2 TCMID_I_29866 itcm_i_34832 34833 (2s)-7,8,3',4',5'-pentamethoxyflavan 23730738 COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC 2 TCMID_I_16851 itcm_i_34833 34834 diderroside 23760099 C[C@@H]([C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O)OC(=O)C C[C@@H]([C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O)OC(=O)C 0 TCMID_I_5476 itcm_i_34834 34835 praeroside iii 23786429 CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 TCMID_I_17744 itcm_i_34835 34836 jasminoside Ⅰ 23786444 COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O 1 TCMID_I_40191 itcm_i_34836 34837 homovanillyl alcohol-4-o-glucoside 23815379 COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9624 itcm_i_34837 34838 (?)-lariciresinol 23815394 COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O 2 TCMID_I_12516 | TCMID_I_27841 itcm_i_34838 34839 2''-o-α-l-rhamnopyranosylisovitexin 23844078 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 TCMID_I_18714 itcm_i_34839 34840 abbeokutone 23872027 C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C 0 TCMID_I_32889 itcm_i_34840 34841 populoside 23872119 C1=CC=C(C(=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C(=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_26404 MOL001370 itcm_i_34841 34842 6-o-(3,4-dimethoxybenzoyl)-ajugol 23900071 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)OC)OC)O C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)OC)OC)O 1 TCMID_I_6204 itcm_i_34842 34843 myricetin-3'-O-β-D-xylopyranoside 23900088 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 TCMID_I_39375 itcm_i_34843 34844 1,2,3,4-tetrahydro-2, 2,5,7-tetramethyl-phthalene 23928029 CC(C)CC(=O)OCC1=CCC2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C CC(C)CC(=O)OCC1=CCC2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C 0 TCMID_I_42279 itcm_i_34844 34845 5,6-dimethoxy-2-isopropenylbenzofuran 23955903 CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC 2 TCMID_I_6254 itcm_i_34845 34846 (1S,2S,4R)-trans-2-hydroxy-1,8-cineole-β-D-glucopyranoside 23983718 CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C)C CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C)C 1 TCMID_I_41439 | TCMID_I_41449 itcm_i_34846 34847 8β-hydroxyfruticolone 24039337 CC(=O)OC[C@@]12[C@H]([C@H](CC[C@]13CO3)O)[C@@]([C@@](CC2=O)(C)O)(C)CCC4=COC=C4 CC(=O)OC[C@@]12[C@H]([C@H](CC[C@]13CO3)O)[C@@]([C@@](CC2=O)(C)O)(C)CCC4=COC=C4 1 TCMID_I_10130 itcm_i_34847 34848 (2e,6 e,10 e,14z)-17,20-dihydroxygeranylnerol 24066889 C/C(=C\CC/C(=C\CO)/CO)/CC/C=C(\C)/CC/C=C(/C)\CO C/C(=C\CC/C(=C\CO)/CO)/CC/C=C(\C)/CC/C=C(/C)\CO 0 TCMID_I_5897 itcm_i_34848 34849 isorhamnetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside 24066916 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_30003 itcm_i_34849 34850 7β-hydroxypinguisenol-12-methyl ester 24094118 C[C@@H]1C[C@@H]2C=C[C@@]([C@]([C@@H]2[C@H](C1)O)(C)C(=O)CCO)(C)O C[C@@H]1C[C@@H]2C=C[C@@]([C@]([C@@H]2[C@H](C1)O)(C)C(=O)CCO)(C)O 0 TCMID_I_10650 itcm_i_34850 34851 hispidulin,7-glucoside 24123443 COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_28111 itcm_i_34851 34852 vindolinine 24148538 C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC 1 TCMID_I_22483 | TCMID_I_41127 itcm_i_34852 34853 6-o-acetylshanzhiside methyl ester 24150641 CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)O CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)O 0 TCMID_I_510 itcm_i_34853 34854 isoscutellarein 7-o-β-d-glucopyranoside 24180640 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_11702 itcm_i_34854 34855 fb2 24186388 C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-] C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-] 2 TCMID_I_7742 itcm_i_34855 34856 kaempferol-３-Ｏ-rutinoside 24211973 CC1[C@@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O CC1[C@@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O 3 TCMID_I_38196 itcm_i_34856 34857 albopilosin a 24721136 CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C 0 TCMID_I_865 itcm_i_34857 34858 crocin-Ⅰ 24721245 C/C(=C\C=C\C=C(\C)/C=C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C/C(=C\C=C\C=C(\C)/C=C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 TCMID_I_43217 itcm_i_34858 34859 5,7,4'-trihydroxy dihydroflavonol-3-o-α-l-arabinofuranoside 24721292 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H](C(O4)CO)O)O)O C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H](C(O4)CO)O)O)O 2 TCMID_I_21690 itcm_i_34859 34860 jiuhuanin a 24721576 CC(=O)OC[C@@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3([C@@H]2O)[C@@H]1O)(OC5)O)OC(=O)C)(C)C)O CC(=O)OC[C@@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3([C@@H]2O)[C@@H]1O)(OC5)O)OC(=O)C)(C)C)O 0 TCMID_I_11886 itcm_i_34860 34861 amygdalin 29883-15-6 24728706 [HH].CC.CC.CC1=CC=CC=C1.COCC1C(C(C(C(O1)COCC2C(C(C(C(O2)CO)O)O)O)O)O)O.C#N [HH].CC.CC.CC1=CC=CC=C1.COCC1C(C(C(C(O1)COCC2C(C(C(C(O2)CO)O)O)O)O)O)O.C#N 1 SMIT01267 TCMID_I_1102 itcm_i_34861 34862 5-hydroxy-6-isobutyryl-7-methoxy-2,2-dimethylbenzopyran 24739104 CC(C)C(=O)C1=C(C=C2C(=C1O)C=CC(O2)(C)C)OC CC(C)C(=O)C1=C(C=C2C(=C1O)C=CC(O2)(C)C)OC 1 TCMID_I_10238 itcm_i_34862 34863 Tyrosise 24744900 C1CCN(CC1)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-] C1CCN(CC1)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-] 1 TCMID_I_32909 itcm_i_34863 34864 bruguierol a 24746051 C[C@]12CC[C@H](O1)CC3=C2C=CC(=C3)O C[C@]12CC[C@H](O1)CC3=C2C=CC(=C3)O 1 TCMID_I_2680 itcm_i_34864 34865 bisbakuchiols B 24746669 CC(=CCC[C@@](C)(C=C)/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)[C@@](C)(CCC=C(C)C)C=C)C CC(=CCC[C@@](C)(C=C)/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)[C@@](C)(CCC=C(C)C)C=C)C 2 TCMID_I_37905 itcm_i_34865 34866 6β,10β-dihydroxyeremophila-7(11),8(9)-dien-12,8-olide 24752810 C[C@H]1CC[C@H](C2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O C[C@H]1CC[C@H](C2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O 0 TCMID_I_5882 itcm_i_34866 34867 stilbostemin u 24761004 CC1=C(C=C(C=C1O)OC)CCC2=C(C=C(C=C2)OC)OC CC1=C(C=C(C=C1O)OC)CCC2=C(C=C(C=C2)OC)OC 2 TCMID_I_26191 itcm_i_34867 34868 uvaribonin 24761041 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCC(CCC2=CC(OC2=O)C)O)O)OC(=O)C)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCC(CCC2=CC(OC2=O)C)O)O)OC(=O)C)O 0 TCMID_I_22276 itcm_i_34868 34869 2,8-dihydroxy-3,4-dimethoxyquinoline 24769269 COC1=C(C(=O)NC2=C1C=CC=C2O)OC COC1=C(C(=O)NC2=C1C=CC=C2O)OC 2 TCMID_I_30018 itcm_i_34869 34870 phytolaccasaponin,n-4 24770164 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC 0 TCMID_I_29326 itcm_i_34870 34871 phytolaccasaponin,n-5 24770225 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC 0 TCMID_I_30268 itcm_i_34871 34872 (?)-cassine 24772871 C[C@@H]1[C@@H](CC[C@H](N1)CCCCCCCCCCC(=O)C)O C[C@@H]1[C@@H](CC[C@H](N1)CCCCCCCCCCC(=O)C)O 0 TCMID_I_3292 itcm_i_34872 34873 violanone 24772948 COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O 2 TCMID_I_28581 itcm_i_34873 34874 26-o-beta-d-glucopyranosyl(25r)-5alpha-furostane-12-one-3beta,22alpha,26-triol-3-o-beta-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside 24774881 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_25691 itcm_i_34874 34875 kaikasaponin,iii 24775155 CC1C2C3=C(C=CC(=C3)[N+](=O)[O-])OC1(OC4=C2C5=C(C[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)C(=C4)O)C7=CC(=C(C=C7)O)O CC1C2C3=C(C=CC(=C3)[N+](=O)[O-])OC1(OC4=C2C5=C(C[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)C(=C4)O)C7=CC(=C(C=C7)O)O 4 TCMID_I_28127 itcm_i_34875 34876 cynoside,l 24775609 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@@H](C5=O)C6=C(OC=C6)C)C)O)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@@H](C5=O)C6=C(OC=C6)C)C)O)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC 1 TCMID_I_29960 itcm_i_34876 34877 cynoside,k 24775699 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@H](C4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@H](C4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 1 TCMID_I_30229 itcm_i_34877 34878 cynoside,m 24775700 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@H](C6=O)C7=C(OC=C7)C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@H](C6=O)C7=C(OC=C7)C)C)C)OC)O 1 TCMID_I_29263 itcm_i_34878 34879 taxinine m 24791042 CC(=O)O[C@H]1C[C@@H](C(=C)C2[C@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O CC(=O)O[C@H]1C[C@@H](C(=C)C2[C@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O 1 TCMID_I_20787 itcm_i_34879 34880 astramembranoside b 24796110 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O 0 TCMID_I_27573 itcm_i_34880 34881 stilbostemin p 24796715 CC1=C(C=C(C=C1O)CCC2=C(C=C(C=C2)OC)OC)O CC1=C(C=C(C=C1O)CCC2=C(C=C(C=C2)OC)OC)O 2 TCMID_I_26194 itcm_i_34881 34882 stilbostemin q 24796717 CC1=C(C=C(C=C1O)O)CCC2=C(C=CC(=C2)OC)OC CC1=C(C=C(C=C1O)O)CCC2=C(C=CC(=C2)OC)OC 2 TCMID_I_26193 itcm_i_34882 34883 stilbostemin l 24796718 CC1=C(C=C(C=C1O)OC)CCC2=C(C=CC(=C2)OC)OC CC1=C(C=C(C=C1O)OC)CCC2=C(C=CC(=C2)OC)OC 2 TCMID_I_26156 | TCMID_I_26190 itcm_i_34883 34884 stilbostemin x 24796719 CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=C(C=C2)OC)OC CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=C(C=C2)OC)OC 2 TCMID_I_26188 itcm_i_34884 34885 stilbostemin o 24796720 CC1=C(C=C(C=C1O)CCC2=CC=C(C=C2)OC)O CC1=C(C=C(C=C1O)CCC2=CC=C(C=C2)OC)O 2 TCMID_I_26195 itcm_i_34885 34886 stilbostemin w 24796847 CC1=C(C(=C(C=C1O)O)C)CCC2=CC=CC=C2OC CC1=C(C(=C(C=C1O)O)C)CCC2=CC=CC=C2OC 2 TCMID_I_26189 itcm_i_34886 34887 stilbostemin y 24796848 CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=CC(=C2)OC)OC CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=CC(=C2)OC)OC 2 TCMID_I_26187 itcm_i_34887 34888 stemanthraquinone 24796849 CC1=CC2=C(CCC3=C2C(=O)C(=CC3=O)OC)C=C1O CC1=CC2=C(CCC3=C2C(=O)C(=CC3=O)OC)C=C1O 1 TCMID_I_26206 itcm_i_34888 34889 2α,3β-dihydroxyurs-12,19-dien-23,28-oicacid 24796851 C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2([C@H](C[C@@]4([C@@H]3CC(C[C@@H]4O)(C)C)C)O)C)(C)CCC(=O)O)[C@](C)(CO)O C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2([C@H](C[C@@]4([C@@H]3CC(C[C@@H]4O)(C)C)C)O)C)(C)CCC(=O)O)[C@](C)(CO)O 0 TCMID_I_6169 itcm_i_34889 34890 Humulen 24798693 C/C/1=C\CC(/C=C\C/C(=C\CC1)/C)(C)C C/C/1=C\CC(/C=C\C/C(=C\CC1)/C)(C)C 0 TCMID_I_32911 itcm_i_34890 34891 cis-(-)-2,4a,5,6,9a-hexahydro-3,5,5,9-tetramethyl-(1h)benzocycloheptene 24798713 CC1=C[C@H]2[C@H](CC1)C(=C)CCCC2(C)C CC1=C[C@H]2[C@H](CC1)C(=C)CCCC2(C)C 0 TCMID_I_30176 MOL004715 itcm_i_34891 34892 9alpha-hydroxyfraxinellone-9-o-beta-d-glucoside 24799850 CC1=C2C(=O)O[C@H]([C@@]2(CC[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C4=COC=C4 CC1=C2C(=O)O[C@H]([C@@]2(CC[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C4=COC=C4 1 TCMID_I_27959 itcm_i_34892 34893 dictamdiol,b 24799852 CC1=C2[C@@H](C(=O)O[C@H]([C@@]2(CC[C@H]1O)C)C3=COC=C3)O CC1=C2[C@@H](C(=O)O[C@H]([C@@]2(CC[C@H]1O)C)C3=COC=C3)O 1 TCMID_I_28056 MOL006246 itcm_i_34893 34894 pterokaurane p4 24800713 C[C@@]1(C[C@H](C[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)C)O)CO C[C@@]1(C[C@H](C[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)C)O)CO 0 TCMID_I_18097 itcm_i_34894 34895 (2S,3S)- pterosin C 3- O- β-(4′- p- coumaroyl)- glucopyranoside 24800714 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O 2 TCMID_I_41782 itcm_i_34895 34896 (2R)- pterosin B 14- O- β-(4′- p- coumaroyl)- glucopyranoside 24800715 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)C C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)C 2 TCMID_I_35766 itcm_i_34896 34897 (2R,3S)- pterosin C 3- O- β-(4′- p- coumaroyl)- glucopyra-noside 24800718 C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O 2 TCMID_I_41783 itcm_i_34897 34898 2,6,10-trimethyl tetradecane 24813012 C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]1OC(=O)C)[C@H]3C/C(=C\C[C@@H]([C@@]([C@@H]2O3)(C)O)OC(=O)C)/C)[C@H](C)CO C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]1OC(=O)C)[C@H]3C/C(=C\C[C@@H]([C@@]([C@@H]2O3)(C)O)OC(=O)C)/C)[C@H](C)CO 0 TCMID_I_42898 itcm_i_34898 34899 waltherine b 24814040 CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@H]4CC[C@@H]([C@]3(C5=CC=CC=C5OC)O)O4)OC CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@H]4CC[C@@H]([C@]3(C5=CC=CC=C5OC)O)O4)OC 3 TCMID_I_22617 itcm_i_34899 34900 pharbitosides,a 24814083 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)CO)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)CO)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O 0 TCMID_I_29531 itcm_i_34900 34901 pharbitosides,b 24814084 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@@H](C8)O)(C)C)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@@H](C8)O)(C)C)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O 0 TCMID_I_27975 itcm_i_34901 34902 epoxymollugin 24814354 CC1(C2C(O2)C3=C(O1)C4=CC=CC=C4C(=C3C(=O)OC)O)C CC1(C2C(O2)C3=C(O1)C4=CC=CC=C4C(=C3C(=O)OC)O)C 2 TCMID_I_29372 itcm_i_34902 34903 (E)-9- methyl stearate 24822736 CCCCCCCCCCCCCCCCCC(=O)OCC1=CC2=C(C=C1)OC/C(=C/Cl)/C=C2 CCCCCCCCCCCCCCCCCC(=O)OCC1=CC2=C(C=C1)OC/C(=C/Cl)/C=C2 1 TCMID_I_34803 itcm_i_34903 34904 diosgenin-3-o-α-l-rhamnopyranosyl(1→3)-α-l-rhamnopyranosyl(1→4)-β-d-glucopyra-nosyl(1→4)-β-d-glucopyranoside 24824307 C[C@@H]1CC[C@@]2([C@@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 0 TCMID_I_6448 itcm_i_34904 34905 phanginin,i 24824767 C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@@]3([C@H]2CC4=C1C=CO4)C=O)(C)C(=O)OC C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@@]3([C@H]2CC4=C1C=CO4)C=O)(C)C(=O)OC 1 TCMID_I_27850 itcm_i_34905 34906 Scabroside J 24828243 CC(CO)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)OC)C=O CC(CO)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)OC)C=O 0 TCMID_I_36488 itcm_i_34906 34907 6β-angeloyloxy-10β-hydroxy-8β-methoxyere-mophil-7(11)-en-12,8α-olide 24828613 C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@]1(C[C@]3(C(=C(C(=O)O3)C)C2)OC)O)C)C C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@]1(C[C@]3(C(=C(C(=O)O3)C)C2)OC)O)C)C 0 TCMID_I_1229 itcm_i_34907 34908 ra-xix 24829365 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CC(C)C C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CC(C)C 3 TCMID_I_29296 itcm_i_34908 34909 ra,-xx 24829366 CC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C CC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C 3 TCMID_I_28881 itcm_i_34909 34910 (E)-3,7-dimethyl-2,6-octadien-1-ol acetate 105-87-3 24832062 CC(=CCC/C(=C/OC(=O)C)/C)C CC(=CCC/C(=C/OC(=O)C)/C)C 0 SMIT01431 | SMIT01810 | SMIT02541 TCMID_I_41128 itcm_i_34910 34911 mezerein 24832075 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8 2 TCMID_I_14818 itcm_i_34911 34912 candidin 24836139 C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CCC(=O)C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CCC(=O)C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O 0 TCMID_I_3071 itcm_i_34912 34913 amylum 24836924 CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)O)O)O)O)O CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)O)O)O)O)O 0 SMIT18687 TCMID_I_24757 itcm_i_34913 34914 cistanoside a 24838371 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)OC)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)OC)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 SMIT14688 TCMID_I_3751 itcm_i_34914 34915 s-5 24841961 CC(=O)C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3CCN(CC3)C.Cl.Cl.Cl CC(=O)C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3CCN(CC3)C.Cl.Cl.Cl 1 TCMID_I_19078 itcm_i_34915 34916 agavasaponin e 24846126 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_712 itcm_i_34916 34917 1-β-pinene 24848167 CC1([C@H]2CCC(=C)C1C2)C CC1([C@H]2CCC(=C)C1C2)C 0 TCMID_I_34163 itcm_i_34917 34918 epieuphoscopin b 24850298 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)\C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)\C)OC(=O)C 1 TCMID_I_26670 itcm_i_34918 34919 methyl,2beta,,3beta,-dihydroxy-d,c-friedoolean-8-en-29-oate 24850762 C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)(C)C(=O)OC C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)(C)C(=O)OC 0 TCMID_I_28722 itcm_i_34919 34920 cororin a 24851535 C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C 1 TCMID_I_4081 itcm_i_34920 34921 phanginin,h 24854208 C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@]34[C@H]2[C@H](C5=C1C=CO5)OC4)(C)C(=O)OC C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@]34[C@H]2[C@H](C5=C1C=CO5)OC4)(C)C(=O)OC 1 TCMID_I_29283 itcm_i_34921 34922 phanginin,j 24854209 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@@]3(C=O)C(=O)OC)C=O C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@@]3(C=O)C(=O)OC)C=O 1 TCMID_I_28390 itcm_i_34922 34923 phanginin,g 24854300 C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@]34[C@H]2[C@H](C5=C1C=CO5)O[C@@H]4O)(C)C(=O)OC C[C@@H]1[C@@H]2CC[C@H]3[C@](CCC[C@]34[C@H]2[C@H](C5=C1C=CO5)O[C@@H]4O)(C)C(=O)OC 1 TCMID_I_28029 itcm_i_34923 34924 phanginin,k 24854301 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C(=O)OC)C(=O)OC)C=O C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C(=O)OC)C(=O)OC)C=O 1 TCMID_I_29977 itcm_i_34924 34925 1,3,6-trihydroxy-2,5,7-trimethoxyxanthone 24854388 COC1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O COC1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O 3 TCMID_I_29159 itcm_i_34925 34926 chaetomugilin,a 24857881 C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C 0 TCMID_I_30078 itcm_i_34926 34927 ra-xxiii 24857930 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N 3 TCMID_I_28434 itcm_i_34927 34928 dioseptemlosides,b 24861913 C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](CCC(C)C)O C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](CCC(C)C)O 0 TCMID_I_29002 | TCMID_I_37542 itcm_i_34928 34929 dioseptemloside,f 24861915 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)O)C)C)OC1 0 TCMID_I_30014 | TCMID_I_37545 itcm_i_34929 34930 ra,-xxi 24861920 CC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C CC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C 3 TCMID_I_28146 itcm_i_34930 34931 dioseptemloside A 24861963 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC(=O)[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC(=O)[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O)O 0 TCMID_I_32913 itcm_i_34931 34932 (e)-4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one 24861973 CC(=O)/C=C/C1=CC=C(O1)CO CC(=O)/C=C/C1=CC=C(O1)CO 1 TCMID_I_30130 itcm_i_34932 34933 2α,7β-diacetoxy-5α,10β,13α-trihydroxy-2(3→20)abeotaxane-9-one 24862000 CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)O CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)O 0 TCMID_I_5319 itcm_i_34933 34934 dioseptemloside H 24862011 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CC[C@](CO8)(C)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CC[C@](CO8)(C)O 0 TCMID_I_32914 itcm_i_34934 34935 (2S)-7-methoxy-4',6-dihydroxyflavanone 24862057 CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)OC)C CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)OC)C 2 TCMID_I_42056 itcm_i_34935 34936 ra,-xxii 24862183 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)[C@@H](C)O C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)[C@@H](C)O 3 TCMID_I_29442 itcm_i_34936 34937 (–)-(7R,8S)-guaiacylglycerol 8-O-β-Dglucopyranoside 24862424 COC1=C(C=CC(=C1)[C@H]([C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O COC1=C(C=CC(=C1)[C@H]([C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 TCMID_I_41993 itcm_i_34937 34938 1-o-β-d-galactosyl(6→1)-α-d-galactosyl-2,3-o-dihexadecanoyl-glycerol 24865464 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_8076 itcm_i_34938 34939 euphoscopin n 24865736 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H]([C@@H](C(=O)C(C/C=C(\C2=O)/C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H]([C@@H](C(=O)C(C/C=C(\C2=O)/C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C 1 TCMID_I_26662 itcm_i_34939 34940 euphohelioscopin c 24865737 CCC/C=C\C=C\C(=O)O[C@@H]\1C[C@H]2[C@H](C2(C)C)[C@H](C(=C)C(=O)[C@]3(C[C@H]([C@@H]([C@@H]3/C=C1\C)O)C)OC(=O)C)O CCC/C=C\C=C\C(=O)O[C@@H]\1C[C@H]2[C@H](C2(C)C)[C@H](C(=C)C(=O)[C@]3(C[C@H]([C@@H]([C@@H]3/C=C1\C)O)C)OC(=O)C)O 0 TCMID_I_26668 itcm_i_34940 34941 euphoscopin m 24865738 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H]([C@@H](C(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H]([C@@H](C(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C 1 TCMID_I_26663 itcm_i_34941 34942 3-o-beta-d-glucopyranoside 24878797 COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC 3 TCMID_I_26883 itcm_i_34942 34943 abiesanordine e 24879226 C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=CC(=O)CC[C@H]23)O)(C)C(=O)O C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=CC(=O)CC[C@H]23)O)(C)C(=O)O 0 TCMID_I_30145 | TCMID_I_30148 itcm_i_34943 34944 12s,13s-hydroxyandrographilide 24879274 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@@H]([C@H]3[C@@H](COC3=O)O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@@H]([C@H]3[C@@H](COC3=O)O)O)(C)CO)O 0 TCMID_I_30426 itcm_i_34944 34945 7r-hydroxy-14-deoxyandrographolide 24879275 C[C@@]12CC[C@H]([C@@]([C@H]1C[C@H](C(=C)[C@H]2CCC3=CCOC3=O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1C[C@H](C(=C)[C@H]2CCC3=CCOC3=O)O)(C)CO)O 0 TCMID_I_29291 itcm_i_34945 34946 7s-hydroxy-14-deoxyandrographolide 24879276 C[C@@]12CC[C@H]([C@@]([C@H]1C[C@@H](C(=C)[C@H]2CCC3=CCOC3=O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1C[C@@H](C(=C)[C@H]2CCC3=CCOC3=O)O)(C)CO)O 0 TCMID_I_30304 itcm_i_34946 34947 ra-xxiv 24881308 C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N 3 TCMID_I_28469 itcm_i_34947 34948 curcumrinol b 24882250 C[C@@]1(CCC2=C([C@H]1O)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C C[C@@]1(CCC2=C([C@H]1O)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C 0 TCMID_I_26313 itcm_i_34948 34949 bullatine c 24883570 CCN1C[C@@]2(CCC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C)OC)O)OC)O)COC CCN1C[C@@]2(CCC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C)OC)O)OC)O)COC 0 SMIT14520 TCMID_I_2739 itcm_i_34949 34950 isodelectine 24883652 CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N 1 TCMID_I_11369 itcm_i_34950 34951 kongboendine 24883702 CCN1C[C@@]2(CCC(C34C1OC([C@]23C)C=C5C[C@@H](C6CC4C5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC)COC CCN1C[C@@]2(CCC(C34C1OC([C@]23C)C=C5C[C@@H](C6CC4C5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC)COC 1 TCMID_I_12255 itcm_i_34951 34952 anemarrhesaponin-ia 24883703 CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC 0 SMIT19092 TCMID_I_30603 itcm_i_34952 34953 aspidoside a 24883752 CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@]17CCC(=C)CO7 CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@]17CCC(=C)CO7 0 TCMID_I_1902 itcm_i_34953 34954 potanidine b 24883768 CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC(=O)C)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O 1 TCMID_I_17730 itcm_i_34954 34955 beesioside p 24883809 CC(=O)O[C@H]1[C@@H](C([C@@]2([C@@]1(C3CCC4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C(C)(CC[C@H](C(C)(C)O)O)O)O CC(=O)O[C@H]1[C@@H](C([C@@]2([C@@]1(C3CCC4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C(C)(CC[C@H](C(C)(C)O)O)O)O 0 TCMID_I_2209 itcm_i_34955 34956 crassicaudine 24883908 CCN1C[C@@]2(CCC(C34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CCC(C34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC 1 TCMID_I_4210 | TCMID_I_16790 itcm_i_34956 34957 protocrocin 24883912 CC1=C(C(CC(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=C(/C=C(/C)\C=C\C(=C\C=C/C=C(\C)/C=C/C(=C\C(=C\C3=C(CC(CC3(C)C)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C)\O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)/C)\C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC1=C(C(CC(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=C(/C=C(/C)\C=C\C(=C\C=C/C=C(\C)/C=C/C(=C\C(=C\C3=C(CC(CC3(C)C)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C)\O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)/C)\C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 SMIT01581 TCMID_I_17957 itcm_i_34957 34958 cthd0233276-9 24883974 C[C@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 C[C@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_4299 itcm_i_34958 34959 putranjivain a 24884029 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7[C@@]8(C[C@]9(C(C7(OC8[C@@]2(O9)[C@@H](C(CO2)O)O)O)(O6)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7[C@@]8(C[C@]9(C(C7(OC8[C@@]2(O9)[C@@H](C(CO2)O)O)O)(O6)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 4 TCMID_I_18214 itcm_i_34959 34960 alisol e 24-acetate 24884081 C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2CC(C3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2CC(C3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O 0 SMIT14232 TCMID_I_898 itcm_i_34960 34961 szechenyine 24884090 CCN1C[C@@]2([C@@H](CC(C34C2C(C(C31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)OC(=O)C)COC CCN1C[C@@]2([C@@H](CC(C34C2C(C(C31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)OC(=O)C)COC 1 TCMID_I_24288 itcm_i_34961 34962 haingenin 24884103 C[C@H]1CC([C@@]2(C(C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O C[C@H]1CC([C@@]2(C(C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O 0 TCMID_I_9191 itcm_i_34962 34963 delta-solamarine 24892900 CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)NC1 0 TCMID_I_25270 itcm_i_34963 34964 hydroxysaikosaponin c 24892911 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C(C=C6[C@]5(C[C@@H](C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C(C=C6[C@]5(C[C@@H](C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_10685 itcm_i_34964 34965 potanine 24892914 CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)OC)O)OC)O)CO CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)OC)O)OC)O)CO 0 TCMID_I_17731 itcm_i_34965 34966 asparanin b4 24893062 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)OC1 0 TCMID_I_1872 itcm_i_34966 34967 (22r)-22-hydroxy-24-o-acetylhydroshengmanol3-o-β-d-xylopyranoside 24893122 CC1C(C(O[C@@]2(C1C3(CCC45CC46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@@H](C(C)(C)O)OC(=O)C)O CC1C(C(O[C@@]2(C1C3(CCC45CC46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@@H](C(C)(C)O)OC(=O)C)O 0 TCMID_I_9763 | TCMID_I_31138 itcm_i_34967 34968 zygadenilic acid delta-lactone-16-angelate 24893161 C/C=C(/C)\C(=O)O[C@@H]1C2C(CN3C[C@H](CCC3C2(C)O)C)C4CC56C(C4(C1O)O)CC[C@H]7[C@@]5(CC[C@]7(C(=O)O6)O)C C/C=C(/C)\C(=O)O[C@@H]1C2C(CN3C[C@H](CCC3C2(C)O)C)C4CC56C(C4(C1O)O)CC[C@H]7[C@@]5(CC[C@]7(C(=O)O6)O)C 0 TCMID_I_32268 itcm_i_34968 34969 ent-16alpha-methoxy-kauran-17-ol 24893170 C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)[C@@](C4)(CO)OC)(C)C C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)[C@@](C4)(CO)OC)(C)C 0 TCMID_I_31555 itcm_i_34969 34970 delectine 24893221 CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 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TCMID_I_16402 itcm_i_34995 34996 arteminolide b 24941963 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C=C(C)C)[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C=C(C)C)[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_1790 itcm_i_34996 34997 arteminolide d 24941966 C/C=C(\C)/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C)C C/C=C(\C)/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C)C 0 TCMID_I_1791 | TCMID_I_30251 itcm_i_34997 34998 pfafficacid 24944314 C[C@@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O C[C@@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3C2)C)C(=O)O 0 TCMID_I_17023 itcm_i_34998 34999 Methyl- cyclodecane 24974436 CC1CCCC(=O)CC(=O)CCC1=O CC1CCCC(=O)CC(=O)CCC1=O 0 TCMID_I_34075 itcm_i_34999 35000 makisterone C 24984905 CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O 0 TCMID_I_32916 itcm_i_35000 35001 5,7-dihydroxy-6,8-dime thyl-3-(4'-hydroxy-3'-methoxybenzyl)chroman-4-one 24996522 CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=C(C=C(C=C3)OC)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=C(C=C(C=C3)OC)O)C)O 2 TCMID_I_5855 itcm_i_35001 35002 leucamenin a 24998479 CC(=O)O[C@H]1[C@H](CC2(C3CCC4C(C3([C@@H](CC2C1(C)C)O)C(=O)C4=C)O)C)O CC(=O)O[C@H]1[C@H](CC2(C3CCC4C(C3([C@@H](CC2C1(C)C)O)C(=O)C4=C)O)C)O 0 TCMID_I_12702 itcm_i_35002 35003 α-santalol 25022145 C/C(=C/CC[C@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO C/C(=C/CC[C@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO 0 TCMID_I_19291 itcm_i_35003 35004 (2S)-7-hydroxy-6-methoxy-flavanone 25022738 COC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC=CC=C3)O COC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC=CC=C3)O 2 TCMID_I_36651 itcm_i_35004 35005 6-tuliposide b 25034024 C=C([C@@H](CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O C=C([C@@H](CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0 TCMID_I_22090 itcm_i_35005 35006 corylifol A 25056407 CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)/C)C 3 TCMID_I_32917 itcm_i_35006 35007 diospongin c 25072202 C1=CC=C(C=C1)[C@H](C[C@@H](C[C@@H](C[C@@H](C2=CC=CC=C2)O)O)O)O C1=CC=C(C=C1)[C@H](C[C@@H](C[C@@H](C[C@@H](C2=CC=CC=C2)O)O)O)O 2 TCMID_I_6457 itcm_i_35007 35008 xanthienopyran 25072580 CC1=CC2=CC3=C(C(=O)OC(C3=C2S1)/C=C/C=C/CCO)O CC1=CC2=CC3=C(C(=O)OC(C3=C2S1)/C=C/C=C/CCO)O 1 TCMID_I_34258 itcm_i_35008 35009 3-o-α-l-arabinopyranosyl-(1→6)-β-d-gluco-pyranoside of butyl(3r)-hydroxybutanoate 25080004 CCCCOC(=O)C[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O CCCCOC(=O)C[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O 0 TCMID_I_1567 itcm_i_35009 35010 palustroside? 25080032 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O 3 TCMID_I_16567 itcm_i_35010 35011 safghanoside b 25080075 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C\C4=CC=CC=C4)O)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C\C4=CC=CC=C4)O)O)O 1 TCMID_I_19098 itcm_i_35011 35012 upuphenol b 25082685 C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7C8=C9C(=CC(=C8)O)OC(=C9C1=CC(=O)C=C(C1=C7C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7C8=C9C(=CC(=C8)O)OC(=C9C1=CC(=O)C=C(C1=C7C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O 8 TCMID_I_22217 itcm_i_35012 35013 thevesid 25085768 C1C=C([C@@H]2[C@]1(C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)O)CO C1C=C([C@@H]2[C@]1(C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)O)CO 0 TCMID_I_32057 | TCMID_I_21308 itcm_i_35013 35014 3,5,6,7,8-pentahydroxy-2-phenyl-4h-1-benzo-pyran-4-one 25087106 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O C1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O 3 TCMID_I_16846 itcm_i_35014 35015 28-o-β-d-glucopyranosyl-(1→6)-β-d-glucopy-ranosyl ester of 3-o-[β-d-xylopyranosyl-(1→4)-β-d-glucopyranosyl-(1→4)][α-l-rham-nopyranosyl-(1→3)]-β-d-glucopyranosyl-(1→3)-α-l-rhamnopyranosyl-(1→2)-α-arabi-nopyranosyl-hederagenin 25087720 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6OC7CCC8(C([C@]7(C)CO)CCC9(C8CC=C1[C@]9(CCC2(C1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6OC7CCC8(C([C@]7(C)CO)CCC9(C8CC=C1[C@]9(CCC2(C1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O 0 TCMID_I_8642 | TCMID_I_25688 itcm_i_35015 35016 14β,15β-epoxy-3β-hydroxy-9-oxo-11(10→8)-abeolanosta-24-trans-en-26-oicacid 25089934 C[C@H](CC/C=C(\C)/C(=O)O)[C@]1(C[C@H]2[C@@]3([C@@]1(CCC(=O)[C@@]34CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O2)C C[C@H](CC/C=C(\C)/C(=O)O)[C@]1(C[C@H]2[C@@]3([C@@]1(CCC(=O)[C@@]34CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O2)C 0 TCMID_I_7125 itcm_i_35016 35017 14β,15β-epoxy-3α-hydroxy-9-oxo-11(10→8)-abeolanost-24-trans-en-26-oicacid 25089936 C[C@H](CC/C=C(\C)/C(=O)O)[C@]1(C[C@H]2[C@@]3([C@@]1(CCC(=O)[C@@]34CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O2)C C[C@H](CC/C=C(\C)/C(=O)O)[C@]1(C[C@H]2[C@@]3([C@@]1(CCC(=O)[C@@]34CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O2)C 0 TCMID_I_7126 itcm_i_35017 35018 adenostemmoic acid g 25090692 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@@H]5C[C@H](C3)[C@]([C@H]4O)(O5)CO)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@@H]5C[C@H](C3)[C@]([C@H]4O)(O5)CO)(C)C(=O)O 0 TCMID_I_24812 itcm_i_35018 35019 ambelline 25092366 CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O 1 TCMID_I_1021 itcm_i_35019 35020 albaspidin pb 25096732 CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O 0 TCMID_I_853 itcm_i_35020 35021 4-allyl-2-(3-methylbut-2-en-1-yl)phenol 25098971 CC(=CCC1=C(C=CC(=C1)CC=C)O)C CC(=CCC1=C(C=CC(=C1)CC=C)O)C 1 TCMID_I_26899 itcm_i_35021 35022 4-allyl-2-(2-methylbut-3-en-2-yl)phenol 25098972 CC(C)(C=C)C1=C(C=CC(=C1)CC=C)O CC(C)(C=C)C1=C(C=CC(=C1)CC=C)O 1 TCMID_I_26900 itcm_i_35022 35023 japonicones,b 25115046 C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@H]4C([C@]13C[C@@]45[C@@H]6CC7=C(CC[C@@H]([C@]7(C[C@@H]6OC5=O)C)O)C)OC(=O)C)C)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@H]4C([C@]13C[C@@]45[C@@H]6CC7=C(CC[C@@H]([C@]7(C[C@@H]6OC5=O)C)O)C)OC(=O)C)C)C(=C)C(=O)O2 0 TCMID_I_29051 itcm_i_35023 35024 japonicones,c 25115047 C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@H]4C([C@]13C[C@@]45[C@@H]6CC7=C(CC[C@@H]([C@]7(C[C@@H]6OC5=O)C)O)C)O)C)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@H]4C([C@]13C[C@@]45[C@@H]6CC7=C(CC[C@@H]([C@]7(C[C@@H]6OC5=O)C)O)C)O)C)C(=C)C(=O)O2 0 TCMID_I_30315 itcm_i_35024 35025 6'-o-vanilloyl catalpol 25115813 COC1=C(C=CC(=C1)C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O)O COC1=C(C=CC(=C1)C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O)O 1 TCMID_I_22325 itcm_i_35025 35026 codonopyrrolidiums a 25130788 CC(=CC(=O)O[C@@H]1[C@H]([N+]([C@@H]([C@H]1O)C2=CC=C(C=C2)OC)(C)C)CO)C CC(=CC(=O)O[C@@H]1[C@H]([N+]([C@@H]([C@H]1O)C2=CC=C(C=C2)OC)(C)C)CO)C 1 TCMID_I_27550 itcm_i_35026 35027 codonopyrrolidium b 25130789 C[N+]1([C@@H]([C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)O)O)CO)C C[N+]1([C@@H]([C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)O)O)CO)C 1 TCMID_I_27555 itcm_i_35027 35028 punicanolic acid 25132490 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@@]1(C)O)C(=O)O)C)C)(C)C)O)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@@]1(C)O)C(=O)O)C)C)(C)C)O)C 0 TCMID_I_27195 itcm_i_35028 35029 acetyl canbispirol 25141336 CC(=O)OC1CCC2(CC1)CCC3=C2C(=CC(=C3)OC)O CC(=O)OC1CCC2(CC1)CCC3=C2C(=CC(=C3)OC)O 1 TCMID_I_342 itcm_i_35029 35030 2-o-acetyllycorine 25147570 CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5 CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5 1 TCMID_I_461 itcm_i_35030 35031 Desmorostratine 25147609 COC1=C(C2=C(C=C1)C3=C4C(=C(C5=C3[C@@H](C2)NCC5)OC)OCO4)OC COC1=C(C2=C(C=C1)C3=C4C(=C(C5=C3[C@@H](C2)NCC5)OC)OCO4)OC 2 TCMID_I_35609 itcm_i_35031 35032 Discretine N-oxide 25147610 COC1=C(C=C2C[N+]3(CCC4=CC(=C(C=C4[C@@H]3CC2=C1)OC)O)[O-])OC COC1=C(C=C2C[N+]3(CCC4=CC(=C(C=C4[C@@H]3CC2=C1)OC)O)[O-])OC 2 TCMID_I_35629 itcm_i_35032 35033 1-o-eruloylsecoisolariciresinol 25147697 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O 3 TCMID_I_26247 itcm_i_35033 35034 chaetomugilin,d 25148534 CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl 0 TCMID_I_28256 itcm_i_35034 35035 perisaccharide,c 25149302 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](OC(=O)C[C@H]5OC)C)C)C)C)OC(=O)C)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](OC(=O)C[C@H]5OC)C)C)C)C)OC(=O)C)OC)O 0 TCMID_I_28245 | TCMID_I_28269 itcm_i_35035 35036 periperoxide,c 25149395 C[C@@H]1C=C(C(=O)C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)OO[C@@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC)OC)O)OC)OC)CO7)O)C)C)OC C[C@@H]1C=C(C(=O)C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)OO[C@@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC)OC)O)OC)OC)CO7)O)C)C)OC 0 TCMID_I_30218 itcm_i_35036 35037 perisaccharide,b 25149487 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](OC(=O)C[C@H]2OC)C)O)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)OC(=O)C)OC)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](OC(=O)C[C@H]2OC)C)O)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)OC(=O)C)OC)OC)O 0 TCMID_I_30294 itcm_i_35037 35038 (2s)-6,7,4-trihydroxyflavan 25155260 C1CC2=CC(=C(C=C2O[C@@H]1C3=CC=C(C=C3)O)O)O C1CC2=CC(=C(C=C2O[C@@H]1C3=CC=C(C=C3)O)O)O 2 TCMID_I_28013 itcm_i_35038 35039 (2alpha,3alpha)-3-{[4-o-(beta-d-glucopyranosyl)-beta-d-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic,acid 25155803 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_29534 itcm_i_35039 35040 (3β, 12α,13α)-3,12-dihydroxypimara 25156381 C[C@]1(CC2=CC[C@@H]3[C@@]([C@H]2C[C@@H]1O)(CC(=O)[C@@H](C3(C)C)O)C)C=C C[C@]1(CC2=CC[C@@H]3[C@@]([C@H]2C[C@@H]1O)(CC(=O)[C@@H](C3(C)C)O)C)C=C 0 TCMID_I_36868 itcm_i_35040 35041 euglobal iia 25157154 CC(C)CC(=O)C1=C(C(=C2C(=C1O)C[C@H]3C[C@H](C=C[C@]3(O2)C)C(C)C)C=O)O CC(C)CC(=O)C1=C(C(=C2C(=C1O)C[C@H]3C[C@H](C=C[C@]3(O2)C)C(C)C)C=O)O 1 TCMID_I_7529 itcm_i_35041 35042 quercetin-3-sulphate 25164913 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O 3 TCMID_I_18384 itcm_i_35042 35043 1β-hydroxyarbusculin a 25171947 C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C 0 TCMID_I_9796 itcm_i_35043 35044 (25r)-kingianoside g 25179258 C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1)O C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1)O 0 TCMID_I_27250 itcm_i_35044 35045 pratioside d 25179259 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_27232 | TCMID_I_27241 itcm_i_35045 35046 cordyceamides b 25179266 CC(=O)OC[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=CC=C3 3 TCMID_I_27516 itcm_i_35046 35047 cordyceamides a 25179267 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=CC=C3 3 TCMID_I_27517 itcm_i_35047 35048 (25s)-kingianoside a 25179439 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_27246 itcm_i_35048 35049 (2s)-6,4-dihydroxy-7-methoxyflavan 25181513 COC1=C(C=C2CC[C@H](OC2=C1)C3=CC=C(C=C3)O)O COC1=C(C=C2CC[C@H](OC2=C1)C3=CC=C(C=C3)O)O 2 TCMID_I_28418 itcm_i_35049 35050 3'-hydroxy-4',5'-dimethoxyflavone 25189612 COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=CC=CC=C3O2 COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=CC=CC=C3O2 3 TCMID_I_10022 itcm_i_35050 35051 g13 25195346 C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C3=CC=CC4=CC=CC=C43)C(C)(C)C)NC C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C3=CC=CC4=CC=CC=C43)C(C)(C)C)NC 2 TCMID_I_27295 itcm_i_35051 35052 taiwaniaquinone g 25199270 CC(C)C1=C(C(=O)C2=C(C1=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)OC CC(C)C1=C(C(=O)C2=C(C1=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)OC 0 TCMID_I_20623 itcm_i_35052 35053 robustaquinone g 25200478 CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C4=C(C(=C3OC)OC)OCO4)O CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C4=C(C(=C3OC)OC)OCO4)O 2 TCMID_I_18860 itcm_i_35053 35054 robustaquinone a 25200504 CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O 2 TCMID_I_18854 itcm_i_35054 35055 robustaquinone b 25200882 CC1=CC(=C2C(=C1O)C(=O)C3=CC(=C(C=C3C2=O)OC)OC)O CC1=CC(=C2C(=C1O)C(=O)C3=CC(=C(C=C3C2=O)OC)OC)O 2 TCMID_I_18855 itcm_i_35055 35056 robustaquinone f 25200969 COC1=C(C=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O COC1=C(C=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O 2 TCMID_I_18859 itcm_i_35056 35057 robustaquinone h 25201000 COC1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)OC)OC)OC COC1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)OC)OC)OC 2 TCMID_I_18861 itcm_i_35057 35058 emodin-1 518-82-1 25201450 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O 2 SMIT00049 TCMID_I_24791 itcm_i_35058 35059 robustaquinone d 25201879 CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3C2=O)O)OC)O 2 TCMID_I_18857 itcm_i_35059 35060 robustaquinone e 25202353 COC1=C(C(=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O)OC)[O-] COC1=C(C(=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O)OC)[O-] 2 TCMID_I_18858 itcm_i_35060 35061 1,3,8-trihydroxy-2-methoxy-anthraquinone 25202463 COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)O COC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)O 2 TCMID_I_27513 itcm_i_35061 35062 sesquisabinene 58319-04-3 25202482 CC(CCC=C(C)C)C12CCC(=C)C1C2 CC(CCC=C(C)C)C12CCC(=C)C1C2 0 SMIT00520 TCMID_I_19773 itcm_i_35062 35063 heptagalloylglucose 25202629 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O 6 TCMID_I_27332 itcm_i_35063 35064 robustaquinone c 25202864 COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O 2 TCMID_I_18856 itcm_i_35064 35065 quercetin-3-O-β-D-glucoside 25203368 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-] C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-] 3 TCMID_I_35417 | TCMID_I_35547 itcm_i_35065 35066 26-o-beta-d-glucopyranosyl-(25r)-furost-4-ene-3 beta,33 xi,26-triol 3-o-alpha-l-rhamnopyranosyl(1-2)-beta-d-glucopyranoside 25207851 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_27398 itcm_i_35066 35067 3β-d-o-(α-l-arabinopyranosyl)-lup-20(29)-ene-28-o-β-d-glucopyranosyl ester 25208796 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_1575 itcm_i_35067 35068 erythro-honokitriol 25209868 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@H]([C@H](CO)O)O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@H]([C@H](CO)O)O)O)O 2 TCMID_I_26969 itcm_i_35068 35069 threo-honokitriol 25209869 C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O)O C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O)O 2 TCMID_I_26958 itcm_i_35069 35070 3''-methoxynyasol 25218067 COC1=C(C=CC(=C1)C(C=C)/C=C\C2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)C(C=C)/C=C\C2=CC=C(C=C2)O)O 2 TCMID_I_14038 itcm_i_35070 35071 quercetin-3-o-acetylgalactoside 25230434 CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_27406 itcm_i_35071 35072 5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone 25231267 CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C 2 TCMID_I_5970 itcm_i_35072 35073 cynoside,p3 25232020 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@](C6=O)(C)C7=CC(=O)O[C@H]7C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@](C6=O)(C)C7=CC(=O)O[C@H]7C)C)C)OC)O 0 TCMID_I_27847 itcm_i_35073 35074 cynoside,q1 25232200 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@](C4=O)(C5=C(OC=C5)C)O)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@](C4=O)(C5=C(OC=C5)C)O)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 1 TCMID_I_29578 itcm_i_35074 35075 cynoside,q3 25232201 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@@](C5=O)(C6=C(OC=C6)C)O)C)O)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@@](C5=O)(C6=C(OC=C6)C)O)C)O)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC 1 TCMID_I_30036 itcm_i_35075 35076 cynoside,r2 25232202 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5([C@@H](C4=O)O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5([C@@H](C4=O)O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O 1 TCMID_I_28703 itcm_i_35076 35077 cynoside,s 25232384 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@H]([C@@H]([C@]5(C[C@H]4O)C)CC(=O)O)OC(=O)C6=C(OC=C6)C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@H]([C@@H]([C@]5(C[C@H]4O)C)CC(=O)O)OC(=O)C6=C(OC=C6)C)C)C)OC)O 1 TCMID_I_28815 itcm_i_35077 35078 cynoside,o 25232385 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=CC(=O)O[C@H]5C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=CC(=O)O[C@H]5C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 0 TCMID_I_28108 itcm_i_35078 35079 cynoside,p5 25232386 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=CC(=O)O[C@]5(C)OC)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=CC(=O)O[C@]5(C)OC)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 0 TCMID_I_27875 itcm_i_35079 35080 cynoside,q2 25232559 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@@](C6=O)(C7=C(OC=C7)C)O)C)C)OC)O C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@@](C6=O)(C7=C(OC=C7)C)O)C)C)OC)O 1 TCMID_I_29980 itcm_i_35080 35081 cynoside,r1 25232560 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(CC4=O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(CC4=O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O 1 TCMID_I_28893 itcm_i_35081 35082 cynoside,r3 25232561 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3([C@@H](C2=O)O)C)CC[C@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3([C@@H](C2=O)O)C)CC[C@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC 1 TCMID_I_28097 itcm_i_35082 35083 paxadione 25233029 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C 0 TCMID_I_27660 itcm_i_35083 35084 takanechromone c 25243498 CC(C)C1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(C)C1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_26731 itcm_i_35084 35085 2,4,5-trihydroxycinmic acid 25244000 C1=C(C(=CC(=C1O)O)O)/C=C\C(=O)O C1=C(C(=CC(=C1O)O)O)/C=C\C(=O)O 1 TCMID_I_41660 itcm_i_35085 35086 beta-ylangene 25244198 CC(C)C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C CC(C)C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C 0 TCMID_I_29027 itcm_i_35086 35087 hemiketal 25244626 CC1(C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O)O CC1(C2=C(C[C@H](O1)CC(=O)O)CC3=C(C2=O)C(=CC=C3)O)O 1 TCMID_I_29931 itcm_i_35087 35088 isorinic acid 25245063 C1=CC(=CC=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O C1=CC(=CC=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O 2 TCMID_I_37504 itcm_i_35088 35089 calciumrosmarite 25245604 C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_2955 itcm_i_35089 35090 benzenepropanoicacid,8-{[7'-(3',4'-dihydroxy-phenyl)-9'-oxo-7'-propenyl]oxy}-3-(1''-o-β-d-glucopyranosyl)-4-hydroxy-[r-(e)] 25245849 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O 2 TCMID_I_2223 itcm_i_35090 35091 crocetin(β-gentiobiosyl)(β-neapolitanosyl)ester 25246046 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 0 TCMID_I_39308 itcm_i_35091 35092 retrofractamide c 25255091 CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 1 TCMID_I_18644 | TCMID_I_26857 itcm_i_35092 35093 lycojapodine a 25258213 C[C@@H]1C[C@H]2CC(=O)O[C@@]3(C1)[C@@]24CCCN3CCCC4=O C[C@@H]1C[C@H]2CC(=O)O[C@@]3(C1)[C@@]24CCCN3CCCC4=O 0 TCMID_I_30499 itcm_i_35093 35094 3,5-dimethoxy-4-hydroxyphenol1-o-β-d-(6'-o-galloyl)glucopyranoside 25262417 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O 2 TCMID_I_6250 | TCMID_I_26478 itcm_i_35094 35095 4-hydroxy-3-methoxy-n-methylaristolactam 25264744 CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4O)OC)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4O)OC)C1=O 3 TCMID_I_10415 itcm_i_35095 35096 cicutoxin 25265910 CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O 0 TCMID_I_3637 itcm_i_35096 35097 16-acetylgitozigenin 25558842 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O 0 TCMID_I_26096 itcm_i_35097 35098 5-hydroxy-7-(4''-hydr oxy-3''-methoxy-phenyl)-1-phenyl-3-heptanone 25721349 COC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O)O COC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O)O 2 TCMID_I_10190 | TCMID_I_31203 itcm_i_35098 35099 (+ )-bornyl ferulate 25721351 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC 1 TCMID_I_38155 itcm_i_35099 35100 7-oxodehydroabieticacid 25749924 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)C(=O)O)C 1 TCMID_I_16296 | TCMID_I_30152 itcm_i_35100 35101 erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol 25751141 C[C@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC C[C@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC 2 TCMID_I_10433 itcm_i_35101 35102 isocalolongicacid 25764113 CCC[C@H](CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@H](O3)C)C)C=CC(O2)(C)C CCC[C@H](CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@H](O3)C)C)C=CC(O2)(C)C 1 TCMID_I_11300 itcm_i_35102 35103 anticancer glycerol ester pmv70p691-118 25768379 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H](COC(=O)/C=C/C2=CC=C(C=C2)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H](COC(=O)/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_1423 | TCMID_I_30528 itcm_i_35103 35104 (?)-(2's,3'r)-3'-senecioyloxymarmesin 25769047 CC(=CC(=O)O[C@H]1[C@H](OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)O)C CC(=CC(=O)O[C@H]1[C@H](OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)O)C 2 TCMID_I_19695 itcm_i_35104 35105 3,4-dehydrolarreatricin 25775479 CC1=C([C@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C CC1=C([C@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C 2 TCMID_I_4939 itcm_i_35105 35106 alpha-santalenoic acid 25837663 C/C(=C\CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/C(=O)O C/C(=C\CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/C(=O)O 0 TCMID_I_26574 itcm_i_35106 35107 N-[2-(4-Methoxyphenyl)ethyl]-3-methylbut-2-emide 26176666 CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C 1 TCMID_I_14168 itcm_i_35107 35108 citrusol 26176668 CC(C)([C@@H]([C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O CC(C)([C@@H]([C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O 2 TCMID_I_3779 itcm_i_35108 35109 albiflorin-2 26183437 CC(=C)[C@@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O CC(=C)[C@@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O 2 TCMID_I_859 itcm_i_35109 35110 4h-xanthalongin 26183548 C[C@H]1C[C@@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2 0 TCMID_I_22731 itcm_i_35110 35111 isolupalbigenin 26238934 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C 3 TCMID_I_11511 itcm_i_35111 35112 (2s)-5-hydroxy-7,8-dimethoxyflavanone 26248801 COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=CC=C3)C(=C1)O)OC COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=CC=C3)C(=C1)O)OC 2 TCMID_I_30026 itcm_i_35112 35113 robustaside a 26263971 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O 2 TCMID_I_18862 itcm_i_35113 35114 1β,10α,4α,5β-diepoxyglechoman-8α,12-olide 26328919 CC1=C2C[C@H]3[C@](O3)(CC[C@H]4[C@@](O4)(C[C@@H]2OC1=O)C)C CC1=C2C[C@H]3[C@](O3)(CC[C@H]4[C@@](O4)(C[C@@H]2OC1=O)C)C 0 TCMID_I_5491 itcm_i_35114 35115 tauroursodeoxycholicacid 26339662 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_20719 itcm_i_35115 35116 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanediol 26436283 COC1=C(C=CC(=C1)CC[C@@H](C[C@@H](CCC2=CC=CC=C2)O)O)O COC1=C(C=CC(=C1)CC[C@@H](C[C@@H](CCC2=CC=CC=C2)O)O)O 2 TCMID_I_10449 itcm_i_35116 35117 (5s,6r,7s,8s)-goniotriol 26496963 C1=CC=C(C=C1)[C@@H]([C@@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O C1=CC=C(C=C1)[C@@H]([C@@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O 1 TCMID_I_8949 itcm_i_35117 35118 rescinminol 26790410 CC1=CC(=NC2=CC=CC=C12)N/N=C\[C@H]([C@@H]([C@H](CO)O)O)O CC1=CC(=NC2=CC=CC=C12)N/N=C\[C@H]([C@@H]([C@H](CO)O)O)O 2 TCMID_I_18616 itcm_i_35118 35119 nordomoicacid 26790422 CC(=O)OC[C@@H]([C@H](C\1=NN(C(=O)/C1=N/NC2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C)OC(=O)C CC(=O)OC[C@@H]([C@H](C\1=NN(C(=O)/C1=N/NC2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C)OC(=O)C 2 TCMID_I_15733 itcm_i_35119 35120 badrakemin 28966206 C[C@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O C[C@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O 2 TCMID_I_2096 itcm_i_35120 35121 isopropylidenekireno 29922643 C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]4[C@@]3(CC5=C(C4)NN=C5)C C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]4[C@@]3(CC5=C(C4)NN=C5)C 1 TCMID_I_37464 itcm_i_35121 35122 catechin 7-o-β-d-xyloside 34028837 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O 2 TCMID_I_3317 itcm_i_35122 35123 effusanin a 34174827 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C 0 TCMID_I_6709 itcm_i_35123 35124 12,13-dihydro-12,13-dihydroxybakuchiol 36222828 C[C@](CC[C@H](C(C)(C)O)O)(C=C)/C=C/C1=CC=C(C=C1)O C[C@](CC[C@H](C(C)(C)O)O)(C=C)/C=C/C1=CC=C(C=C1)O 1 TCMID_I_42392 itcm_i_35124 35125 piperenone 36406703 C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC 1 SMIT02255 TCMID_I_24708 itcm_i_35125 35126 (6r,9r)-3-oxo-r-ionyl-9-o-glc 38346679 CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_29941 MOL010986 itcm_i_35126 35127 junicedric acid 38347252 C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC(=O)O C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC(=O)O 0 TCMID_I_35739 itcm_i_35127 35128 (-)-3'-(s)-acetyloxy-4'-(s)-angeloyloxy-3',4'-dihydroseselin 38347612 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_30360 MOL003486 itcm_i_35128 35129 2apha,3alpha,23-trihydroxyolean-12-en-28-oic,acid 38349948 C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C 0 TCMID_I_29774 itcm_i_35129 35130 8(14)-podocarpen-13-on-18-oic acid 38351209 C[C@]12CCC[C@@]([C@H]1CCC3=CC(=O)CC[C@H]23)(C)C(=O)O C[C@]12CCC[C@@]([C@H]1CCC3=CC(=O)CC[C@H]23)(C)C(=O)O 0 TCMID_I_30147 itcm_i_35130 35131 robustaside d 38358972 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O 1 TCMID_I_18865 itcm_i_35131 35132 (3s)-1,7-bis(4-hydroxyphenyl)-(6e)-6-hepten-3-ol 38362126 C1=CC(=CC=C1CC[C@H](CC/C=C/C2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CC[C@H](CC/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_26341 itcm_i_35132 35133 (3r)-1,7-bis(4-hydroxyphenyl)-(6e)-6-hepten-3-ol 38362130 C1=CC(=CC=C1CC[C@@H](CC/C=C/C2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CC[C@@H](CC/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_26347 itcm_i_35133 35134 alpinoid d 38363343 COC1=C(C=CC(=C1)CC2=CC=C(O2)CCC3=CC=CC=C3)O COC1=C(C=CC(=C1)CC2=CC=C(O2)CCC3=CC=CC=C3)O 3 TCMID_I_26760 | TCMID_I_26775 itcm_i_35134 35135 (S)-(+ )-1-cyclohexylethyl isocyate 40427464 C[C@@H](C1CCCCC1)N=C=O C[C@@H](C1CCCCC1)N=C=O 0 TCMID_I_38335 itcm_i_35135 35136 β-toxicarol 40458944 CC1(C=CC2=C(C3=C(C=C2O1)O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC)O)C CC1(C=CC2=C(C3=C(C=C2O1)O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC)O)C 2 TCMID_I_21468 itcm_i_35136 35137 norsticticacid 40469822 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C=O)O 2 TCMID_I_15789 itcm_i_35137 35138 bacachinin 40484423 CC(=CCC1=CC2=C(C=C1OC)O[C@H](CC2=O)C3=CC=C(C=C3)O)C CC(=CCC1=CC2=C(C=C1OC)O[C@H](CC2=O)C3=CC=C(C=C3)O)C 2 TCMID_I_30648 itcm_i_35138 35139 18-nordehydroabietan-4α-ol 40522879 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)O)C 1 TCMID_I_15726 itcm_i_35139 35140 (-)-shikimic,acid 40970370 C1[C@H]([C@H]([C@H](C=C1C(=O)O)O)O)O C1[C@H]([C@H]([C@H](C=C1C(=O)O)O)O)O 0 TCMID_I_28363 itcm_i_35140 35141 torreyaflavonoside 42052114 C[C@H]1[C@H]([C@@]([C@@H]([C@@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C)OC)OC)O)(C)O)O C[C@H]1[C@H]([C@@]([C@@H]([C@@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C)OC)OC)O)(C)O)O 4 TCMID_I_21447 itcm_i_35141 35142 sceptroside 42433492 C1=CC(=CC=C1CCO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1CCO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_19447 itcm_i_35142 35143 cepharosporolide e 42599539 C[C@@H]1CC[C@@]2(O1)C[C@H]3[C@@H](O2)CC(=O)O3 C[C@@H]1CC[C@@]2(O1)C[C@H]3[C@@H](O2)CC(=O)O3 0 TCMID_I_3414 itcm_i_35143 35144 cepharosporolide f 42599540 C[C@@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)CC(=O)O3 C[C@@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)CC(=O)O3 0 TCMID_I_3415 itcm_i_35144 35145 (z)-1beta,4alpha-dihydroxy-5alpha,8beta(h)-eudesm-7(11)-en-12,8-olide 42601483 C[C@@]12CC[C@H]1[C@](CC[C@@H]3[C@@H]([C@H]2O)OC(=O)C3=C)(C)O C[C@@]12CC[C@H]1[C@](CC[C@@H]3[C@@H]([C@H]2O)OC(=O)C3=C)(C)O 0 TCMID_I_26325 itcm_i_35145 35146 moracinM 42605184 CC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)O)C CC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)O)C 3 TCMID_I_37532 itcm_i_35146 35147 4'-O-methylbavachalcone 42607530 CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C 2 TCMID_I_37937 itcm_i_35147 35148 anticancer flavonoid pmv70p691-97 42607532 C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O 3 TCMID_I_1421 itcm_i_35148 35149 2',4 '-dihydroxychalcone 42607539 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C 2 TCMID_I_41747 itcm_i_35149 35150 lanceolin 42607572 COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O 2 TCMID_I_12461 itcm_i_35150 35151 Triangularin 42607593 CC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)OC CC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)OC 2 TCMID_I_35801 itcm_i_35151 35152 chalconoringenin 2'-o-β-d-glucoside-4'-o-β-gentiobioside 42607607 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O 2 TCMID_I_3456 itcm_i_35152 35153 angelafolone 42607633 C/C=C(/C)\C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC C/C=C(/C)\C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC 2 TCMID_I_1187 itcm_i_35153 35154 2',4',3,4,α- pentahydroxychalcone 42607636 C1=CC(=C(C=C1/C=C(/C(=O)C2=C(C=C(C=C2)O)O)\O)O)O C1=CC(=C(C=C1/C=C(/C(=O)C2=C(C=C(C=C2)O)O)\O)O)O 2 TCMID_I_42140 itcm_i_35154 35155 6,4-dihydroxy-7-methoxyflavanone 42607650 COC1=CC(=C(C(=C1)O)C(=O)CC(=O)C2=CC=CC=C2)O COC1=CC(=C(C(=C1)O)C(=O)CC(=O)C2=CC=CC=C2)O 2 TCMID_I_28134 itcm_i_35155 35156 milletenone 42607652 COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)OC COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)OC 2 TCMID_I_14847 itcm_i_35156 35157 4'-hydroxy-2,6-dimethoxydihydrochalcone 42607673 COC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O COC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O 2 TCMID_I_31182 itcm_i_35157 35158 4,2',4'-trihydroxy-6'-methoxydihydrochalcone 42607705 COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O COC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)O)O)O 2 TCMID_I_21754 itcm_i_35158 35159 2',3'-dihydroxy-4',6'-dimethoxydihydrochalcone 42607714 COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)O)OC COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)O)OC 2 TCMID_I_5822 itcm_i_35159 35160 licoagroside f 42607722 C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O 2 TCMID_I_12756 itcm_i_35160 35161 α-2'-dihydroxy-4,4'-dimethoxydihydrochalcone 42607724 COC1=CC=C(C=C1)C[C@H](C(=O)C2=C(C=C(C=C2)OC)O)O COC1=CC=C(C=C1)C[C@H](C(=O)C2=C(C=C(C=C2)OC)O)O 2 TCMID_I_5821 itcm_i_35161 35162 rocymosin b 42607726 C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O 2 TCMID_I_18880 itcm_i_35162 35163 liquiritigenin-4'-Apiosyl(1→2)-glucoside 42607802 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H](C(CO5)(CO)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H](C(CO5)(CO)O)O 2 TCMID_I_43193 itcm_i_35163 35164 sophoranochromene 42607818 CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C 2 SMIT01622 TCMID_I_20079 itcm_i_35164 35165 ponganone i 42607830 CC(=CCOC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)OC)C CC(=CCOC1=C(C=C2C(=C1)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)OC)C 2 TCMID_I_17699 itcm_i_35165 35166 hemipholin 42607890 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O 2 TCMID_I_36170 itcm_i_35166 35167 phellodensin F 42607895 CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C 2 TCMID_I_33018 itcm_i_35167 35168 cyrtopterin 42607898 CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)C)OC(CC2=O)C4=CC=C(C=C4)O)O CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)C)OC(CC2=O)C4=CC=C(C=C4)O)O 2 SMIT01874 TCMID_I_23742 itcm_i_35168 35169 5,7,4'- Trihydroxyflavanone 42607919 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O 2 TCMID_I_33019 itcm_i_35169 35170 tomentosanol d 42607933 CC(=C)C(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O CC(=C)C(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O 2 TCMID_I_21424 itcm_i_35170 35171 mesuein 42607965 CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O 2 TCMID_I_13803 itcm_i_35171 35172 5,7-Dihydroxy-8-2’-dimethoxyflavanone 42607988 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O 2 TCMID_I_41307 itcm_i_35172 35173 dorsmanin h 42607995 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)CC(C(=C)C)O)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)CC(C(=C)C)O)O)C 2 TCMID_I_6569 itcm_i_35173 35174 neosilygermain B 42607998 COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O 3 TCMID_I_38775 itcm_i_35174 35175 dorsmanin j 42608002 CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)CCC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)CCC(O2)(C)C)C 2 TCMID_I_6571 itcm_i_35175 35176 peruvianoside i 42608013 COC1=CC(=CC(=C1O)OC)[C@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O COC1=CC(=CC(=C1O)OC)[C@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 2 TCMID_I_16985 itcm_i_35176 35177 peruvianoside ii 42608014 COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 2 TCMID_I_16986 itcm_i_35177 35178 calyxin g 42608059 COC1=C2C(=O)CC(OC2=C(C(=C1)O)C3C[C@@H](O[C@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O COC1=C2C(=O)CC(OC2=C(C(=C1)O)C3C[C@@H](O[C@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O 4 TCMID_I_3016 itcm_i_35178 35179 viscumneoside i 42608078 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(CO5)(CO)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(CO5)(CO)O)O 2 SMIT18184 TCMID_I_22520 itcm_i_35179 35180 isocarthamidin 42608117 C1[C@H](OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O C1[C@H](OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O 2 SMIT01863 TCMID_I_23706 itcm_i_35180 35181 5,7,4′-Trihydroxy-8-methoxyflavanone 42608119 COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O 2 TCMID_I_41129 itcm_i_35181 35182 7-Hydroxy-8,5,2’-trimethoxyflavanone 42608125 COC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC 2 TCMID_I_41309 itcm_i_35182 35183 farfugin a 42608143 C[C@H]1CCCC2=C1C3=C(C=C2C)OC=C3C C[C@H]1CCCC2=C1C3=C(C=C2C)OC=C3C 2 TCMID_I_7716 itcm_i_35183 35184 (+)-α-longipinene(3-longipinene) 42608167 CC1=CCC2C3C1[C@]2(CCCC3(C)C)C CC1=CCC2C3C1[C@]2(CCCC3(C)C)C 0 TCMID_I_39614 itcm_i_35184 35185 (+)-β-isolongibornene 42608170 CC1(CCCC2(C3C1C(=C)C2CC3)C)C CC1(CCCC2(C3C1C(=C)C2CC3)C)C 0 TCMID_I_11506 itcm_i_35185 35186 Dendrobane A 42608199 CC(CO)[C@@H]1C[C@H]([C@]2([C@@H]3C1C4[C@@]2(C4[C@@H]3O)C)C)O CC(CO)[C@@H]1C[C@H]([C@]2([C@@H]3C1C4[C@@]2(C4[C@@H]3O)C)C)O 0 TCMID_I_33021 itcm_i_35186 35187 caesalpinin n 42608213 CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C 1 TCMID_I_2883 itcm_i_35187 35188 (?)-dolabella-3,7,18-triene 42608236 C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H](C2CC1)C(=C)C)C)/C C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H](C2CC1)C(=C)C)C)/C 0 TCMID_I_6547 itcm_i_35188 35189 12,25-dihydroxy-16-scalaren-24,25-olide 42608279 C[C@]12CCCC(C1CC[C@@]3(C2C[C@@H]([C@]4(C3CC=C5[C@@H]4[C@@H](OC5=O)O)C)O)C)(C)C C[C@]12CCCC(C1CC[C@@]3(C2C[C@@H]([C@]4(C3CC=C5[C@@H]4[C@@H](OC5=O)O)C)O)C)(C)C 0 TCMID_I_6112 itcm_i_35189 35190 acinospesigenin a 42608289 CC(=O)O[C@H]1CC[C@]2(C([C@]1(C)CO)CC[C@@]3(C2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C CC(=O)O[C@H]1CC[C@]2(C([C@]1(C)CO)CC[C@@]3(C2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C 0 SMIT14170 TCMID_I_546 itcm_i_35190 35191 16-oxolycoclavanol 42608307 C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C 0 TCMID_I_16366 itcm_i_35191 35192 myrrhanol a 42608309 C/C(=C\CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO C/C(=C\CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/CC/C=C(\C)/CC/C=C(\C)/CO 0 TCMID_I_15200 itcm_i_35192 35193 wattoside c 42615439 CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC 0 TCMID_I_22634 itcm_i_35193 35194 sqd4 42618342 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_20220 itcm_i_35194 35195 fritillebin d 42620240 C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)C(C4)C(=O)OC[C@@]5(CC67CC[C@H]8[C@](C6CCC5C7)(CCCC8(C)C)C)O)(C)C C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)C(C4)C(=O)OC[C@@]5(CC67CC[C@H]8[C@](C6CCC5C7)(CCCC8(C)C)C)O)(C)C 0 TCMID_I_7963 itcm_i_35195 35196 (22s,25s)-5alpha-spirostan-3beta-ol 3-o-[o-beta-d-galactopyranosyl-(1-2)-o-[beta-d-xylopyranosyl-(1-3)]-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranoside 42620460 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 0 TCMID_I_31941 itcm_i_35196 35197 3β,21β,22β,24-tetrahydroxyolean-12-en-3-o-α-l-rhamnopyranosyl-(1→3)-[α-l-rhamnopyra-nosyl-(1→2)]-β-d-galactopyranosyl-(1→2)-β-d-glucuronopyranosyl-21-o-α-l-rhamnopyra-noside 42623934 C[C@H](CC1=CC(=CC=C1)OCCC23CC4CC(C2)CC(C4)C3)NC[C@@H](C5=C6C=CC(=O)NC6=C(C=C5)O)O C[C@H](CC1=CC(=CC=C1)OCCC23CC4CC(C2)CC(C4)C3)NC[C@@H](C5=C6C=CC(=O)NC6=C(C=C5)O)O 3 TCMID_I_21131 itcm_i_35197 35198 pekinel 42623960 C/C/1=C\CC/C(=C/C[C@H](/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C C/C/1=C\CC/C(=C/C[C@H](/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C 0 TCMID_I_36870 itcm_i_35198 35199 2-debenzoyl-14β-benzoyloxy-10-deacetyl-baccatin iii 42638124 CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)OC(=O)CC(C)C 1 TCMID_I_4802 itcm_i_35199 35200 shancigusin,c 42642925 C1=CC(=CC(=C1)O)CCC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O C1=CC(=CC(=C1)O)CCC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O 3 TCMID_I_28100 itcm_i_35200 35201 shancigusin,a 42642926 C1=CC(=CC=C1CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)O)O)CC4=CC=C(C=C4)O)O C1=CC(=CC=C1CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)O)O)CC4=CC=C(C=C4)O)O 4 TCMID_I_28681 itcm_i_35201 35202 shancigusin,b 42642927 C1=CC=C(C=C1)CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)O)O)CC4=CC=C(C=C4)O C1=CC=C(C=C1)CCC2=C(C(=CC(=C2CC3=CC=C(C=C3)O)O)O)CC4=CC=C(C=C4)O 4 TCMID_I_30225 itcm_i_35202 35203 shancigusin,d 42642928 C1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O C1=CC=C(C=C1)CCC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O 3 TCMID_I_29313 itcm_i_35203 35204 tovophyllin a 42645954 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)C=CC(O4)(C)C)O)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)C=CC(O4)(C)C)O)CC=C(C)C)O)C 3 TCMID_I_21465 itcm_i_35204 35205 lysidicichin 44125478 COC1=CC(=CC(=C1O)OC)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O COC1=CC(=CC(=C1O)OC)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O 3 TCMID_I_13253 itcm_i_35205 35206 betalin 44135002 CC1=CC2=C(C=C1C)[N+](=CN2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=N)[O-])N7)CCC(=N)[O-])(C)CC(=O)N)C)CCC(=N)[O-])(C)CC(=O)N)C)CC(=O)N)C)O.C#N.[Co+2] CC1=CC2=C(C=C1C)[N+](=CN2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=N)[O-])N7)CCC(=N)[O-])(C)CC(=O)N)C)CCC(=N)[O-])(C)CC(=O)N)C)CC(=O)N)C)O.C#N.[Co+2] 2 SMIT02232 TCMID_I_24667 itcm_i_35206 35207 convallamarin 44135483 CC1C2C(CC3[C@@]2(CCC4C3CCC5[C@@]4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)O CC1C2C(CC3[C@@]2(CCC4C3CCC5[C@@]4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)O 0 SMIT01350 TCMID_I_4005 itcm_i_35207 35208 hexacosanol-1 44135582 CCCCCCCCCCCCCCCCC(CCCCCCCCC)O CCCCCCCCCCCCCCCCC(CCCCCCCCC)O 0 TCMID_I_33033 itcm_i_35208 35209 (r)-peucedanol 44144279 CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_17018 itcm_i_35209 35210 sec-o-acetylbyakangelicin 44144309 CC(=O)O[C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C(C)(C)O CC(=O)O[C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C(C)(C)O 3 TCMID_I_28644 itcm_i_35210 35211 pangeline 44144315 CC(=C)[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O CC(=C)[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O 3 SMIT17069 TCMID_I_25375 | TCMID_I_29831 itcm_i_35211 35212 (24s)-pseudoginsenoside f11 44144329 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H](C5[C@]4(CCC5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H](C5[C@]4(CCC5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 TCMID_I_27634 itcm_i_35212 35213 aluminum silicate 44144451 [O-][Si]([O-])([O-])[O-].[Al+3] [O-][Si]([O-])([O-])[O-].[Al+3] 0 TCMID_I_24800 itcm_i_35213 35214 ethane-1,2-diol 1-o-β-d-glucopyranoside 44147470 CC1CO1.C(CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O CC1CO1.C(CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O 0 TCMID_I_7388 itcm_i_35214 35215 isolecanoricacid 44147559 CC(C)CCCCCCC(=O)[O-].CC(C)CCCCCCC(=O)[O-].[Mn+2] CC(C)CCCCCCC(=O)[O-].CC(C)CCCCCCC(=O)[O-].[Mn+2] 0 TCMID_I_11483 itcm_i_35215 35216 phosphatidylserine 44147587 CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](C(=O)O)N CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](C(=O)O)N 0 SMIT01993 TCMID_I_24053 MOL007344 itcm_i_35216 35217 dongnoside a 44149635 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CC(=C)[C@@H]1CC=C2C[C@@](CC[C@@H]2[C@@]1(C)CCC(=O)O)(C)C=C CC(=C)[C@@H]1CC=C2C[C@@](CC[C@@H]2[C@@]1(C)CCC(=O)O)(C)C=C 0 TCMID_I_19605 itcm_i_35246 35247 hederagenin-3-O-α-L-arabinopyranoside 44250225 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)O 0 TCMID_I_36291 itcm_i_35247 35248 10-(6-o-trans-sipoylglucopyranosyl)gardendiol 44253992 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC[C@H]4[C@@H]3COC(=O)[C@@H]4CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC[C@H]4[C@@H]3COC(=O)[C@@H]4CO)O)O)O 1 TCMID_I_30524 itcm_i_35248 35249 curdionolide c 44254210 C[C@H]1CC/C=C(/C[C@@H]2C(=C(C(=O)N2)C)CC1=O)\C C[C@H]1CC/C=C(/C[C@@H]2C(=C(C(=O)N2)C)CC1=O)\C 0 TCMID_I_26311 itcm_i_35249 35250 linderagalactone,b 44254423 C/C(=C/1\[C@H]([C@H]2[C@]([C@H]3C[C@H]3C2(C)C)(OC1=O)C)O)/C(=O)O C/C(=C/1\[C@H]([C@H]2[C@]([C@H]3C[C@H]3C2(C)C)(OC1=O)C)O)/C(=O)O 0 TCMID_I_28980 | TCMID_I_29632 itcm_i_35250 35251 linderagalactone,a 44254425 CC1=C[C@H]([C@]2([C@@H]1[C@H](C3=C(C(=O)O[C@]3(C2)O)C)O)C)CCl CC1=C[C@H]([C@]2([C@@H]1[C@H](C3=C(C(=O)O[C@]3(C2)O)C)O)C)CCl 0 TCMID_I_29299 itcm_i_35251 35252 linderagalactone,c 44254426 C/C(=C/1\C=C2[C@]([C@H]3C[C@H]3C2(C)C)(OC1=O)C)/C(=O)O C/C(=C/1\C=C2[C@]([C@H]3C[C@H]3C2(C)C)(OC1=O)C)/C(=O)O 0 TCMID_I_29396 itcm_i_35252 35253 linderagalactone,d 44254427 CC1=CC[C@H]([C@]2(C1=CC3=C(C(=O)O[C@]3(C2)O)C)C)O CC1=CC[C@H]([C@]2(C1=CC3=C(C(=O)O[C@]3(C2)O)C)C)O 0 TCMID_I_27806 itcm_i_35253 35254 clinopodic,acid,c 44254596 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@H]([C@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@H]([C@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O 3 TCMID_I_30250 itcm_i_35254 35255 6'-o-trans-sipoylgenipin gentiobioside 44255237 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@H](CC=C5CO)C(=CO4)C(=O)OC)O)O)O)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@H](CC=C5CO)C(=CO4)C(=O)OC)O)O)O)O)O)O 1 TCMID_I_26727 itcm_i_35255 35256 10-o-succinoylgeniposide 44255239 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_30444 itcm_i_35256 35257 11-(6-o-trans-sipoylglucopyranosyl)gardendiol 44255333 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]4CC=C([C@H]4COC3=O)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]4CC=C([C@H]4COC3=O)CO)O)O)O 1 TCMID_I_29259 itcm_i_35257 35258 6'-o-trans-cinmoylgenipin gentiobioside 44255334 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=CC=C5)O)O)O)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=CC=C5)O)O)O)O)O)O 1 TCMID_I_26729 itcm_i_35258 35259 2α,3β-dihydroxyl-lup-20(29)-en-28(19)-lactone 44255849 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O 0 TCMID_I_42863 itcm_i_35259 35260 alphitolicacid 44255876 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5(C)C)O)O)C)C)C(=O)O 0 TCMID_I_984 itcm_i_35260 35261 (e, e)-2,4-decadiel 44256568 C=CCCCCC/C=C/C=O C=CCCCCC/C=C/C=O 0 TCMID_I_4816 itcm_i_35261 35262 callistephin 44256621 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O 3 TCMID_I_2978 itcm_i_35262 35263 cyanidin- 3- rutinoside 44256716 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O 3 TCMID_I_32312 itcm_i_35263 35264 alatanin 1 44256750 COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O 4 TCMID_I_835 itcm_i_35264 35265 cyanidin-3-o-β-rutinoside-7-o-β-glucoside 44256806 CC1[C@@H](C([C@@H]([C@@H](O1)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O)O)O 3 TCMID_I_4447 itcm_i_35265 35266 cyanidin-3-o-[2-o-(6-o-e-caffeoyl-β-d-gluco-pyranosyl)]-{6-o-[4-o-(6-o-e-3,5-dihydroxy-cinmoyl-β-d-glucopyranosyl)-e-caffeoyl]-β-d-glucopyranosyl}-5-o-β-d-glucopyrano-side 44256813 C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O[C@H]9[C@@H](C([C@@H](C(O9)COC(=O)/C=C/C1=CC(=CC(=C1)O)O)O)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O[C@H]9[C@@H](C([C@@H](C(O9)COC(=O)/C=C/C1=CC(=CC(=C1)O)O)O)O)O)O)O)O)O)O)O)O)O 6 TCMID_I_4434 itcm_i_35266 35267 cyanidin-3-o-[2-o-(6-o-e-p-coumaroyl-β-d-glucopyranosyl)]-{6-o-[4-o-(6-o-e-p-cou-maroyl-β-d-glucopyranosyl)-e-caffeoyl]-β-d-glucopyranosyl}-5-o-β-d-glucopyranoside 44256814 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O[C@H]9[C@@H](C([C@@H](C(O9)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O[C@H]9[C@@H](C([C@@H](C(O9)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O)O)O)O 6 TCMID_I_4436 itcm_i_35267 35268 alatanin 2 44256852 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O 4 TCMID_I_836 itcm_i_35268 35269 delphinidin-3-o-β-d-(6-(e)-p-coumaryl)galactopyranoside 44256874 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O 4 TCMID_I_5017 itcm_i_35269 35270 delphinidin-3-o-[2-o-(2-o-(trans-caffeoyl)-β-d-glucopyranosyl)-6-o-(2-o-(tartaryl)malonyl)-β-d-galactopyranoside]-7-o-[6-o-(trans-caffeoyl)-β-d-glucopyranoside] 44256875 C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O)O)O)O[C@H]6C([C@H]([C@H](C(O6)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O)O)O)O[C@H]6C([C@H]([C@H](C(O6)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O 5 TCMID_I_5014 itcm_i_35270 35271 delphinidin-3-o-[2-o-(2-o-(trans-caffeoyl)-β-d-glucopyranosyl)-β-d-galactopyranoside]-7-o-[6-o-(trans-caffeoyl)-β-d-glucopyranoside]-3'-o-[β-d-glucuronopyranoside] 44256876 C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6C([C@H]([C@@H](C(O6)C(=O)O)O)O)O)O)O)O[C@H]7C([C@H]([C@H](C(O7)CO)O)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6C([C@H]([C@@H](C(O6)C(=O)O)O)O)O)O)O)O[C@H]7C([C@H]([C@H](C(O7)CO)O)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O 5 TCMID_I_5012 itcm_i_35271 35272 delphinidin-3-o-[2-o-(2-o-(trans-caffeoyl)-β-d-glucopyranosyl)-6-o-(malonyl)-β-d-galacto-pyranoside]-7-o-[6-o-(trans-caffeoyl)-β-d-glucopyranoside]-3'-o-[β-d-glucuronopyrano-side] 44256877 C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6C([C@H]([C@@H](C(O6)C(=O)O)O)O)O)O)O)O[C@H]7C([C@H]([C@H](C(O7)COC(=O)CC(=O)O)O)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6C([C@H]([C@@H](C(O6)C(=O)O)O)O)O)O)O)O[C@H]7C([C@H]([C@H](C(O7)COC(=O)CC(=O)O)O)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)O)O)O 5 TCMID_I_5013 itcm_i_35272 35273 delphinidin-3'-o-(2''-o-galloyl-6''-o-acetyl-β-galactopyranoside) 44256878 CC(=O)OCC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O CC(=O)OCC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 TCMID_I_5022 itcm_i_35273 35274 awobanin 44256902 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O 4 SMIT00253 TCMID_I_23949 itcm_i_35274 35275 delphinidin-3,7-di-o-β-glucopyranoside-3',5'-di-o-(6-o-p-coumaroyl-β-glucopyranoside) 44256913 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)CO)O)O)O)O)O[C@H]9C([C@H]([C@@H](C(O9)CO)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)CO)O)O)O)O)O[C@H]9C([C@H]([C@@H](C(O9)CO)O)O)O)O)O)O)O 5 TCMID_I_5018 itcm_i_35275 35276 delphinidin-3-o-β-d-glucopyranoside-7,3',5'-tri-o-(6-o-p-coumaroyl-β-glucopyranoside) 44256914 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)CO)O)O)O)O)O[C@H]9C([C@H]([C@@H](C(O9)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)CO)O)O)O)O)O[C@H]9C([C@H]([C@@H](C(O9)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O 6 TCMID_I_5025 itcm_i_35276 35277 delphinidin-3,7,3',5'-tetra-o-(6-o-p-coumaroyl-β-glucopyranoside) 44256915 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)COC(=O)/C=C/C9=CC=C(C=C9)O)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(O1)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=CC(=CC(=C3O)O[C@H]4C(C([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=[O+]C7=CC(=CC(=C7C=C6O[C@H]8C(C([C@@H](C(O8)COC(=O)/C=C/C9=CC=C(C=C9)O)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(O1)COC(=O)/C=C/C1=CC=C(C=C1)O)O)O)O)O)O)O)O 7 TCMID_I_5030 itcm_i_35277 35278 hirsutin 44257021 COC1=CC2=[O+]C(=C(C=C2C(=C1)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC COC1=CC2=[O+]C(=C(C=C2C(=C1)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC 3 TCMID_I_35410 itcm_i_35278 35279 shanciol 44257051 COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O)O 3 TCMID_I_28330 itcm_i_35279 35280 robidandiol 44257053 C1[C@H]([C@@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1[C@H]([C@@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 TCMID_I_18841 itcm_i_35280 35281 (?)-epicatechin-5-o-β-d-glucopyranosyl-3-benzoate 44257094 C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=CC=C5 C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=CC=C5 3 TCMID_I_6864 itcm_i_35281 35282 pilosanol a 44257096 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC 3 TCMID_I_17347 itcm_i_35282 35283 pilosanol b 44257097 CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_17348 itcm_i_35283 35284 pilosanol c 44257098 CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC 3 TCMID_I_17349 itcm_i_35284 35285 symplososide 44257110 COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O 2 TCMID_I_20531 | TCMID_I_36065 itcm_i_35285 35286 gallocatechin,gallate 44257114 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 TCMID_I_27918 itcm_i_35286 35287 xuulanin 44257134 CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H](CC3OC)C4=CC=CC=C4)OC)C CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H](CC3OC)C4=CC=CC=C4)OC)C 2 TCMID_I_22794 itcm_i_35287 35288 (2S)- 7,3＇- dihydroxy- 4＇- methoxyflavan 44257179 COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O 2 TCMID_I_42861 itcm_i_35288 35289 3'-prenyl-4'-methoxy-isoflavone-7-o'-β-d-(2''-o-p-coumaroyl)glycopyranoside 44257213 CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC)C CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC)C 4 TCMID_I_17824 itcm_i_35289 35290 7,3'-dihydroxy-8,4'-dimethoxyisoflavone 44257262 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O)O 3 TCMID_I_42250 itcm_i_35290 35291 erythrinin c 44257283 CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O 3 TCMID_I_7332 itcm_i_35291 35292 orobolside 44257298 C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O 3 TCMID_I_35814 itcm_i_35292 35293 4',5-dimethoxy-3-hydroxy-6,7-methylenedioxy-isoflavone 44257359 COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O 3 TCMID_I_6247 itcm_i_35293 35294 lespedol b 44257393 CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C)C CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C)C 2 TCMID_I_12700 itcm_i_35294 35295 elliptinol 44257418 COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3O)C=CC5=C4C=CO5)OC 3 TCMID_I_6760 itcm_i_35295 35296 medicarpin-3-o-glucoside 44257429 COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O 2 TCMID_I_13632 itcm_i_35296 35297 (6aR,11aR)-vesticarpan 44257448 COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)O COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O)O 2 TCMID_I_41739 itcm_i_35297 35298 Neovestitol 44257510 COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C=C1 COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C=C1 2 TCMID_I_35741 itcm_i_35298 35299 abruquinone c 44257520 COC1=C(C=C2CC(COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O COC1=C(C=C2CC(COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O 1 SMIT14105 TCMID_I_25 itcm_i_35299 35300 demethylwedelolactoneglucoside 44257535 C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O 4 TCMID_I_36133 itcm_i_35300 35301 pongamoside a 44257566 C1=CC(=CC(=C1)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5 C1=CC(=CC(=C1)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5 4 TCMID_I_17695 itcm_i_35301 35302 bayin 44257569 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 SMIT18404 TCMID_I_23642 itcm_i_35302 35303 sophoraflavone a 44257570 CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT01817 TCMID_I_23594 itcm_i_35303 35304 millettocalyxin a 44257581 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C4=C(C=C3)OCO4)OC COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C4=C(C=C3)OCO4)OC 3 TCMID_I_14848 itcm_i_35304 35305 pongamoside b 44257582 COC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC(=CC=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C=CO2 COC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC(=CC=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C=CO2 4 TCMID_I_17696 itcm_i_35305 35306 chrysin-7-glucuronide 44257628 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O 3 TCMID_I_37687 itcm_i_35306 35307 cucumerin b 44257648 CC(C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O CC(C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O 4 TCMID_I_4312 itcm_i_35307 35308 cucumerin a 44257649 CC(C1=CC=C(C=C1)O)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O CC(C1=CC=C(C=C1)O)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O 4 TCMID_I_4311 itcm_i_35308 35309 mollupentin 44257653 C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O 3 TCMID_I_14897 itcm_i_35309 35310 torosaflavone a 44257658 CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O 3 TCMID_I_21445 itcm_i_35310 35311 5,7,4'-trihydroxy-6-c-glucoside-8-c-arabinoside flavone 44257668 C1[C@H]([C@@H](C([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O C1[C@H]([C@@H](C([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 TCMID_I_32122 itcm_i_35311 35312 vitexin-2''-o-p-coumarate 44257683 C1=CC(=CC=C1/C=C/C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O 4 TCMID_I_36357 itcm_i_35312 35313 2''-o-vanilloylvitexin 44257713 COC1=C(C=CC(=C1)C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O COC1=C(C=CC(=C1)C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O 4 TCMID_I_22329 itcm_i_35313 35314 2''-o-β-l-galactopyranosylvitexin 44257714 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@@H]5[C@H](C([C@H](C(O5)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@@H]5[C@H](C([C@H](C(O5)CO)O)O)O)O 3 TCMID_I_8071 itcm_i_35314 35315 dulcinoside 44257719 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 TCMID_I_6622 itcm_i_35315 35316 isovitexin 2''-o-(6'''-(e)-p-coumaroyl)glucoside 44257727 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O 4 TCMID_I_11771 itcm_i_35316 35317 2''-o-galloylisovitexin 44257729 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O 4 TCMID_I_8111 itcm_i_35317 35318 rhamnellaflavoside a 44257779 CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O 3 TCMID_I_18661 itcm_i_35318 35319 rhamnellaflavoside c 44257780 CC1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O CC1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O 3 TCMID_I_18663 itcm_i_35319 35320 pintifinoside a 44257853 C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O 3 TCMID_I_17380 itcm_i_35320 35321 apigenin-7-o-(3,6-di-(e)-p-coumaroyl)-β-d-galactopyranoside 44257858 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O 5 TCMID_I_1487 itcm_i_35321 35322 2''-o-feruloylorientin 44257951 COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O 4 TCMID_I_7782 itcm_i_35322 35323 2''-o-p-hydroxybenzoylorientin 44257953 C1=CC(=CC=C1C(=O)OC2[C@H](C(C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O C1=CC(=CC=C1C(=O)OC2[C@H](C(C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O 4 TCMID_I_9826 itcm_i_35323 35324 kaempferide-3-o-neohesperidoside 44257994 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O 3 TCMID_I_12013 itcm_i_35324 35325 quercetin-3-o-(2''-o-α-rhamnosyl-6''-o-malonyl)-β-glucoside 44258003 CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)O)O 3 TCMID_I_18374 itcm_i_35325 35326 isorhamnetin 3-rhamnoside 44258032 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O 3 TCMID_I_25994 | TCMID_I_29015 itcm_i_35326 35327 tamarixetin 3-o-neohesperidoside 44258037 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O 3 TCMID_I_20644 itcm_i_35327 35328 quercetin-3-o-(2''-o-rhamnopyranosyl)-β-glucuronopyranoside 44258136 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)O 3 TCMID_I_18315 itcm_i_35328 35329 cassiaoccidentalin c 44258219 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O 3 TCMID_I_3283 itcm_i_35329 35330 isoaffinetin 44258239 C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 TCMID_I_11195 itcm_i_35330 35331 eriodictyl 7-o-β-d-(6'-ethyl ester)-glucurono-pyranoside 44258272 COC1=CC(=CC(=C1O[C@H]2C(C([C@@H](C(O2)CO)O)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O COC1=CC(=CC(=C1O[C@H]2C(C([C@@H](C(O2)CO)O)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O 3 TCMID_I_7275 itcm_i_35331 35332 3-hydroxy-4-methoxy-phenylmethol-O-β-D-glucopyranosyl-(1→6 )-β-D-glucopyranoside 1859726 44258316 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O 3 SMIT00467 TCMID_I_40199 itcm_i_35332 35333 isoswertisin 44258317 COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O 3 TCMID_I_11721 itcm_i_35333 35334 6-dihydrophaseoyl-spinosin 44258337 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O 4 TCMID_I_43368 itcm_i_35334 35335 5,7,4'- trihydroxy- 6-methoxyflavone 44258368 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O 3 SMIT17833 TCMID_I_41530 itcm_i_35335 35336 luteolin-7,3’,4’-trimethyl 44258392 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)OC 3 TCMID_I_41257 | TCMID_I_41270 itcm_i_35336 35337 palustrinoside 44258409 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O 3 TCMID_I_16564 itcm_i_35337 35338 abrusin 120727-02-8 44258417 COC1=C(C(=C2C(=O)C=C(OC2=C1[C@H]3C([C@H]([C@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC COC1=C(C(=C2C(=O)C=C(OC2=C1[C@H]3C([C@H]([C@H](C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC 3 SMIT00710 TCMID_I_28 itcm_i_35338 35339 stachannin a 44258461 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O 3 TCMID_I_20236 itcm_i_35339 35340 4'-hydroxy-5,6,7,3',5 '-pentamethoxyflavone 44258535 COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC 3 TCMID_I_10594 itcm_i_35340 35341 tabularin 44258537 COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC 3 TCMID_I_20570 itcm_i_35341 35342 isoscutellarein 4'-methyl ether 8-o-β-d-glucu-ronide 44258573 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O 3 TCMID_I_11704 itcm_i_35342 35343 5,4’-Dihydroxy-6,7,3’,5’-tetramethoxyflavone 44258618 COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)C4C(C(C(C(O4)CO)O)O)O)O COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)C4C(C(C(C(O4)CO)O)O)O)O 3 TCMID_I_41314 itcm_i_35343 35344 artocommunol cc 44258668 CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H](OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H](OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C 3 TCMID_I_1812 itcm_i_35344 35345 artocommunol ca 44258670 CC(=CC1C2=C(C3=C(O1)C=C(C=C3)OC)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C CC(=CC1C2=C(C3=C(O1)C=C(C=C3)OC)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C 3 TCMID_I_1810 itcm_i_35345 35346 pongamoside d 44258684 COC1=C(OC2=C(C1=O)C=CC(=C2)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC5=C(C=C4)OCO5 COC1=C(OC2=C(C1=O)C=CC(=C2)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC5=C(C=C4)OCO5 3 TCMID_I_17698 itcm_i_35346 35347 pongamoside c 44258691 COC1=C(OC2=C3C=COC3=C(C=C2C1=O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC=CC=C5 COC1=C(OC2=C3C=COC3=C(C=C2C1=O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC=CC=C5 4 TCMID_I_17697 itcm_i_35347 35348 kaempferol 3-o-α-l-rhamnopyranosyl(1→6)-(4-o-trans-p-coumaroyl)-β-d-galactopyrano-side 44258768 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O 4 TCMID_I_12068 itcm_i_35348 35349 phellatin 44258781 CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 SMIT17161 TCMID_I_17043 itcm_i_35349 35350 diphylloside b 44258792 CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](OC([C@@H](C2O)O)C)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](OC([C@@H](C2O)O)C)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O 3 TCMID_I_6492 itcm_i_35350 35351 kaempferol-3-(2''-o-e-sipoylsophoroside)-7-o-β-glucopyranoside 44258891 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](OC([C@H](C2O)O)CO)OC3[C@H]([C@@H](C(O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O[C@H]6C(C([C@@H]([C@@H](O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](OC([C@H](C2O)O)CO)OC3[C@H]([C@@H](C(O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O[C@H]6C(C([C@@H]([C@@H](O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O 4 TCMID_I_12090 itcm_i_35351 35352 sagittatin a 44258946 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O[C@H]5[C@@H](C([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O[C@H]5[C@@H](C([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O 3 TCMID_I_19110 itcm_i_35352 35353 4-o-methylellagicacid3'-(3''-o-acetyl)-α-rhamnoside 44258970 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)OC(=O)C)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)OC(=O)C)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_14333 itcm_i_35353 35354 sutchuenoside a 44258971 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H](C([C@H](C(O4)C)OC(=O)C)O)O)C5=CC=C(C=C5)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H](C([C@H](C(O4)C)OC(=O)C)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_20483 | TCMID_I_29508 itcm_i_35354 35355 kaempferol-3-rhamnoside-7-o-[6-feruloylglu-cosyl(1→3)-rhamnoside] 44258974 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O)C7=CC=C(C=C7)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O)C7=CC=C(C=C7)O)O)O)O 4 TCMID_I_12081 itcm_i_35355 35356 artabotryside b 44258976 CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H](C2O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H](C2O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O 3 TCMID_I_1778 itcm_i_35356 35357 kaempferol 7-sophoroside 44258978 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O 3 TCMID_I_33044 itcm_i_35357 35358 astrasikokioside i 44259005 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O)O 3 TCMID_I_1950 itcm_i_35358 35359 kaempferol-3-o-caffeoylglucoside 44259011 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C([C@H]([C@@H](C(O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C([C@H]([C@@H](C(O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O 4 TCMID_I_27415 itcm_i_35359 35360 8-c-p-hydroxybenzylkaempferol 44259046 C1=CC(=CC=C1CC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O C1=CC(=CC=C1CC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O 4 TCMID_I_9844 itcm_i_35360 35361 citrusino 44259051 CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)C 3 TCMID_I_36089 itcm_i_35361 35362 kaempferol-3-sulphate 44259052 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O 3 TCMID_I_12094 itcm_i_35362 35363 kaempferide- 3- O- α- L-arabinofuranosidase 44259087 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H](CO4)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H](CO4)O)O)O 3 TCMID_I_38479 itcm_i_35363 35364 quercetin-3-robinobioside 44259100 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 TCMID_I_18375 itcm_i_35364 35365 quercetin-3-o-β-d-galactoside-7-o-β-glucoside 44259103 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@H](C(O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@H](C(O5)CO)O)O)O)O)O 3 TCMID_I_18342 itcm_i_35365 35366 quercetin-3-o-[(6-o-sipoyl)-β-d-glucopyra-nosyl-(1→2)-β-d-galactopyranoside] 44259127 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@@H](OC([C@@H](C3O)O)CO)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2[C@H](C([C@H]([C@@H](O2)OC3[C@@H](OC([C@@H](C3O)O)CO)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O 4 TCMID_I_18380 itcm_i_35366 35367 quercetin-3-o-rhamnopyranoside 44259217 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_26367 itcm_i_35367 35368 quercetin-3-o-α-l-(3''-o-acetyl)-arabinofura-noside 44259255 CC(=O)O[C@@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO CC(=O)O[C@@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO 3 TCMID_I_18304 | TCMID_I_18305 itcm_i_35368 35369 artabotryside a 44259274 CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H](C2O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H](C2O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O 3 TCMID_I_1777 itcm_i_35369 35370 saluenin 44259282 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O[C@H]6C([C@H]([C@@H](CO6)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O[C@H]6C([C@H]([C@@H](CO6)O)O)O)O)O 3 TCMID_I_19184 itcm_i_35370 35371 capilliposide i 44259319 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O 4 TCMID_I_3128 itcm_i_35371 35372 isorhamnetin-3,4'-diglucoside 44259359 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O 3 TCMID_I_11653 | TCMID_I_41131 itcm_i_35372 35373 nympholide a 44259437 C1[C@H](C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O[C@H]5C(C([C@@H](C(O5)COC1=O)O)O)O)O)O)O)O)C6=CC=C(C=C6)O C1[C@H](C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O[C@H]5C(C([C@@H](C(O5)COC1=O)O)O)O)O)O)O)O)C6=CC=C(C=C6)O 4 TCMID_I_15868 itcm_i_35373 35374 nympholide b 44259438 C1[C@@H](C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O[C@H]5C(C([C@@H](C(O5)COC1=O)O)O)O)O)O)O)O)C6=CC=C(C=C6)O C1[C@@H](C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O[C@H]5C(C([C@@H](C(O5)COC1=O)O)O)O)O)O)O)O)C6=CC=C(C=C6)O 4 TCMID_I_15869 itcm_i_35374 35375 myricetin-3-(2'-o-galloyl)-o-rhamnopyranoside 44259455 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C 4 TCMID_I_26369 itcm_i_35375 35376 myricetin-3-o-(2'',6''-di-o-α-rhamnosyl)-β-glucoside 44259462 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O 3 TCMID_I_15167 itcm_i_35376 35377 vavain 3'-o-β-d-glucopyranoside 44259513 COC1=CC(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=CC(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O 3 TCMID_I_22343 itcm_i_35377 35378 Kaempferol--4 ', 7-dimethyl ether 44259573 CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)OC)CO)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)OC)CO)O)O)O)O)O 3 TCMID_I_42757 itcm_i_35378 35379 viscumneoside ii 44259613 CC(=O)OC[C@@H]1[C@H](C(C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O CC(=O)OC[C@@H]1[C@H](C(C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O 3 TCMID_I_22521 itcm_i_35379 35380 eriodictyl 7-o-β-d-(6'-methylester)-glucuro-nopyranoside 44259633 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C(=C4)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 TCMID_I_7276 itcm_i_35380 35381 annulatin 44259709 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O 3 TCMID_I_1339 itcm_i_35381 35382 patuletin-glucuronide 44259801 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O 3 TCMID_I_38201 itcm_i_35382 35383 pollenitin 44259965 COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O 3 TCMID_I_17603 itcm_i_35383 35384 glabrescin 44260105 CC(=C)C1CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)OC CC(=C)C1CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)OC 3 TCMID_I_8491 itcm_i_35384 35385 taurocholicacid 44263378 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_20718 itcm_i_35385 35386 a-bungarotoxin 44264212 C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C 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C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_8457 itcm_i_35491 35492 polygalatenosides,b 44559130 C1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)OCC3=CC=CC=C3)O C1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)OCC3=CC=CC=C3)O 1 TCMID_I_28647 itcm_i_35492 35493 3-o-β-d-glucopyranosyl(1→3)-α-l-arabino-pyranosyl oleanolicacid 44559170 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C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C 0 TCMID_I_14773 itcm_i_35497 35498 rosacea acid b 44559230 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O)C)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_18896 itcm_i_35498 35499 1,2-dehydroapateline 44559250 CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC 4 TCMID_I_4876 itcm_i_35499 35500 normaytancyprine 44559322 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C5C(C5C)C)\C)OC)(NC(=O)O2)O 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C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O 0 TCMID_I_23804 itcm_i_35504 35505 6-hydroxycrimine 44559503 CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O 1 TCMID_I_9945 itcm_i_35505 35506 anosicacid b 44559519 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C1C(=C)C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C1C(=C)C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C 0 TCMID_I_1137 itcm_i_35506 35507 kaempferol-3-o-(3-o-acetyl-α-l-rhamnopyra-noside) 44559524 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)O 3 TCMID_I_12022 itcm_i_35507 35508 2-dehydroxy-5-o-methylembelin 44559530 CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC 0 TCMID_I_4986 itcm_i_35508 35509 isocretoside 44559534 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O 2 TCMID_I_11347 itcm_i_35509 35510 phelligridin a 44559563 CC1=CC2=C(C3=CC(=C(C=C3C(=O)O2)O)O)C(=O)O1 CC1=CC2=C(C3=CC(=C(C=C3C(=O)O2)O)O)C(=O)O1 3 TCMID_I_17045 itcm_i_35510 35511 1beta,6alpha-dihydroxyeudesm-4(15)ene 44559564 CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@@H]1O)O)C CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@@H]1O)O)C 0 TCMID_I_29513 itcm_i_35511 35512 (23s)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-β-d-glucopyra-nosyl-(1→2)-o-α-l-arabinopyranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione 44559606 CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7130 itcm_i_35512 35513 3-(α,4-dihydroxy-3-methoxybenzyl)-4-(hydroxy-3-methoxybenzyl)tetrahydrofuran 44559616 COC1=C(C=CC(=C1)C[C@H]2COC[C@@H]2[C@H](C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)C[C@H]2COC[C@@H]2[C@H](C3=CC(=C(C=C3)O)OC)O)O 2 TCMID_I_5966 MOL004171 itcm_i_35513 35514 triptocalline a 44559634 C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=O)[C@H](C[C@H]54)O)C)C)C)C)([C@@H](C1=O)O)C C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=O)[C@H](C[C@H]54)O)C)C)C)C)([C@@H](C1=O)O)C 0 SMIT18061 TCMID_I_21980 itcm_i_35514 35515 scopadiol 44559645 C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H](C2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3 C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H](C2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3 1 TCMID_I_19520 itcm_i_35515 35516 5,3'-diacetoxy-3,6,7,4'-tetramethoxyflavone 44559651 CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C)OC)OC CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C)OC)OC 3 TCMID_I_5318 itcm_i_35516 35517 wilfolicacid c 44559659 C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O 0 TCMID_I_22657 itcm_i_35517 35518 22α-hydroxy-3-oxoolean-12-en-29-oicacid 44559661 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C 0 TCMID_I_10577 | TCMID_I_27121 itcm_i_35518 35519 demethylregelin 44559663 C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O 0 TCMID_I_5095 itcm_i_35519 35520 rabdocoetsin a 44559705 CC1(CC[C@@H]([C@]23[C@@H]1C[C@@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1C[C@@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)C 0 TCMID_I_18441 | TCMID_I_18443 itcm_i_35520 35521 rabdocoetsin d 44559706 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@]3(C[C@@H]4C(CC[C@@H]5O)(C)C)O)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@]3(C[C@@H]4C(CC[C@@H]5O)(C)C)O)C(=O)C2=C 0 TCMID_I_18444 itcm_i_35521 35522 5-hydroxy-1,7-diphenyl-6-heptene-3-one 44559751 C1=CC=C(C=C1)CCC(=O)C[C@H](/C=C/C2=CC=CC=C2)O C1=CC=C(C=C1)CCC(=O)C[C@H](/C=C/C2=CC=CC=C2)O 2 TCMID_I_26771 MOL004260 itcm_i_35522 35523 7- methoxy- 3,5,4'- trihydroxyflavone 44559783 COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_41533 itcm_i_35523 35524 (+)-pinoresinol-beta-d-glucoside 44559931 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O 2 TCMID_I_29004 itcm_i_35524 35525 sanggenol m 44559956 CC(=CCCC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C=C3)O)CC=C(C)C)C4=C(C5=C(C=C4O)OC(CC5=O)C6=C(C=C(C=C6)O)O)O)C CC(=CCCC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C=C3)O)CC=C(C)C)C4=C(C5=C(C=C4O)OC(CC5=O)C6=C(C=C(C=C6)O)O)O)C 4 TCMID_I_19239 itcm_i_35525 35526 sanggenon b 44559963 CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C(C(=C4O)C5=CC6(CC(C5)C7=C(O6)C=C(C=C7)O)C)O)O)C CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C(C(=C4O)C5=CC6(CC(C5)C7=C(O6)C=C(C=C7)O)C)O)O)C 3 TCMID_I_19241 itcm_i_35526 35527 sorocein d 44559965 CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C5C=CC(OC5=C4)(C)C)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C5C=CC(OC5=C4)(C)C)O)CC=C(C)C)O)O)C 2 TCMID_I_20089 itcm_i_35527 35528 sorocein f 44559966 CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C(C(=C4)O)CC=C(C)C)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C(C(=C4)O)CC=C(C)C)O)CC=C(C)C)O)O)C 2 TCMID_I_20090 itcm_i_35528 35529 mulberrofuran l 44559982 CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)O)/C)C 3 TCMID_I_15038 itcm_i_35529 35530 deoxycalyxin a 44559997 COC1=C(C(=C(C(=C1)O)[C@H](CCCCC2=CC=C(C=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)[C@H](CCCCC2=CC=C(C=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O 4 TCMID_I_5155 itcm_i_35530 35531 calyxin f 44559998 COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O 4 TCMID_I_3015 itcm_i_35531 35532 calyxin e 44559999 COC1=C2C(=O)CC(OC2=C(C(=C1)O)C(C[C@H](CCC3=CC=C(C=C3)O)O)/C=C/C4=CC=C(C=C4)O)C5=CC=C(C=C5)O COC1=C2C(=O)CC(OC2=C(C(=C1)O)C(C[C@H](CCC3=CC=C(C=C3)O)O)/C=C/C4=CC=C(C=C4)O)C5=CC=C(C=C5)O 4 TCMID_I_3014 itcm_i_35532 35533 trachyloban-19-oicacid 44560009 C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H]5[C@@H](C3)[C@@]5(C4)C)(C)C(=O)O C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H]5[C@@H](C3)[C@@]5(C4)C)(C)C(=O)O 0 TCMID_I_21480 itcm_i_35533 35534 muricatetrocin a 44560014 CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 0 TCMID_I_15076 itcm_i_35534 35535 3β-angeloyloxy-8-oxoeremophila-6,9-dien-12-oicacid ethyl ester 44560342 CC1=C2[C@@]3(CC1)[C@H](C4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@]4(CO)O)OC(=O)C5=CC=CC=C5)O)C)O CC1=C2[C@@]3(CC1)[C@H](C4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@]4(CO)O)OC(=O)C5=CC=CC=C5)O)C)O 1 TCMID_I_1231 itcm_i_35535 35536 3-o-methylellagicacid4-o-α-l-rhamnopyranoside 44560360 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O 4 TCMID_I_14337 | TCMID_I_14338 itcm_i_35536 35537 1-(4-hydroxyphenyl)-7-phenyl-(6e)-6-hepten-3-one 44560848 C1=CC=C(C=C1)/C=C/CCC(=O)CCC2=CC=C(C=C2)O C1=CC=C(C=C1)/C=C/CCC(=O)CCC2=CC=C(C=C2)O 2 TCMID_I_26332 itcm_i_35537 35538 (3s)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6e)-6-hepten-3-ol 44560893 C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O 2 TCMID_I_26338 MOL004268 itcm_i_35538 35539 tecissosides G 44561398 C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C 0 TCMID_I_39056 | TCMID_I_39063 | TCMID_I_39065 itcm_i_35539 35540 Ⅱ,vinervine 44562834 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)O C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)O 1 TCMID_I_41133 itcm_i_35540 35541 5β,6β-epoxyphysalin b 44565612 C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C 0 TCMID_I_7186 itcm_i_35541 35542 latifoloside a 44566331 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_12542 itcm_i_35542 35543 lungshengenin g 44566342 CC(=O)O[C@H]1[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C([C@H]1OC(=O)C)(C)C)C(=O)C4=C)O)C)O 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C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O)/C)O)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O 0 TCMID_I_2038 itcm_i_35563 35564 rubiarbonone b 44566782 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)O 0 TCMID_I_19001 itcm_i_35564 35565 rubiarbonone c 44566786 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)COC(=O)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)COC(=O)C)O 0 TCMID_I_19002 itcm_i_35565 35566 1α-hydroxypseudoanisatin 44566795 C[C@@]1(C[C@@H]([C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O)O)O C[C@@]1(C[C@@H]([C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O)O)O 0 TCMID_I_10667 itcm_i_35566 35567 cyclo(D)-Pro-(D)-Ile 44566897 CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1 CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1 0 TCMID_I_33959 itcm_i_35567 35568 sculponeatin j 44566904 C[C@@]12CCC3[C@@]4([C@@H]1C(O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O C[C@@]12CCC3[C@@]4([C@@H]1C(O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O 0 TCMID_I_19564 itcm_i_35568 35569 acrifolinol 44566928 C[C@@]12CC[C@H]3[C@H](CC(=O)C3=C)[C@@H]4[C@](O4)(CC[C@H]1O2)C C[C@@]12CC[C@H]3[C@H](CC(=O)C3=C)[C@@H]4[C@](O4)(CC[C@H]1O2)C 0 TCMID_I_568 itcm_i_35569 35570 epicatechin-(2β→o→7,4β→6)-ent-catechin 44566944 C1[C@@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O C1[C@@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O 4 TCMID_I_6855 itcm_i_35570 35571 5αh-2β,4β-epoxy-3α-hydroxy-guaia-1(10),11(13)-dien-6α,12-olide 44566947 CC1=C2[C@@H]([C@H]3[C@@H](CC1)C(=C)C(=O)O3)[C@]4([C@H]([C@@H]2O4)O)C CC1=C2[C@@H]([C@H]3[C@@H](CC1)C(=C)C(=O)O3)[C@]4([C@H]([C@@H]2O4)O)C 0 TCMID_I_7114 | TCMID_I_14970 itcm_i_35571 35572 saharanolide a 44566953 CC1=CC[C@@H]2[C@H]([C@@H]3[C@@]1([C@@H]4C[C@]3(O4)C)O)OC(=O)C2=C CC1=CC[C@@H]2[C@H]([C@@H]3[C@@]1([C@@H]4C[C@]3(O4)C)O)OC(=O)C2=C 0 TCMID_I_19113 itcm_i_35572 35573 saharanolide b 44566954 C[C@]12C[C@H](O1)[C@]3([C@H]2[C@H]4[C@@H](CCC3=C)C(=C)C(=O)O4)O C[C@]12C[C@H](O1)[C@]3([C@H]2[C@H]4[C@@H](CCC3=C)C(=C)C(=O)O4)O 0 TCMID_I_19114 itcm_i_35573 35574 gymsterkoreayne e 44566958 C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O 0 TCMID_I_9106 itcm_i_35574 35575 1β,2α-epoxytagitinin c 44566960 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_7203 itcm_i_35575 35576 4α,10α-dihydroxy-3-oxo-8β-isobutyryloxyguaia-11(13)-en-12,6α-olide 44566961 CC(C)C(=O)O[C@@H]1C[C@@]([C@@H]2CC(=O)[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O CC(C)C(=O)O[C@@H]1C[C@@]([C@@H]2CC(=O)[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O 0 TCMID_I_6063 itcm_i_35576 35577 (20s,22r)-5α,27-dihydroxy-6α,7α-epoxy-1-oxo-witha-2,24-dienolide 44566979 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)C 0 TCMID_I_5879 | TCMID_I_15513 itcm_i_35577 35578 withaphysacarpin 44567005 C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O 0 TCMID_I_22699 itcm_i_35578 35579 quinovicacid 3β-o-β-d-fucopyranosyl-(27-1)-β-d-glucopyranosyl ester 44567012 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)O 0 TCMID_I_18413 itcm_i_35579 35580 3,3',4-o-trimethyl-4'-o-β-d-glucopyranosyl-ellagicacid 44567156 COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC 4 TCMID_I_21945 itcm_i_35580 35581 broussonin f 44567164 COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)OC COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)OC 2 TCMID_I_2651 itcm_i_35581 35582 silphinene 44567200 C[C@@H]1CC[C@H]2[C@]13C=CC[C@]3(CC2(C)C)C C[C@@H]1CC[C@H]2[C@]13C=CC[C@]3(CC2(C)C)C 0 TCMID_I_19878 itcm_i_35582 35583 epi-Zanthomuurolanine 44567549 CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1C=C(CC2)C[C@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1C=C(CC2)C[C@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC 3 TCMID_I_37105 itcm_i_35583 35584 zanthocadinine A 44567550 CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC 3 TCMID_I_33081 itcm_i_35584 35585 Zanthocadinine B 44567551 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC 3 TCMID_I_33082 itcm_i_35585 35586 epi-Zanthocadinine B 44567552 CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC 3 TCMID_I_37104 itcm_i_35586 35587 23-hydroxyursolicacid 44568920 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_10819 | TCMID_I_30402 MOL006498 itcm_i_35587 35588 japonicones,a 44571341 C[C@@H]1CC[C@@H]([C@@]2(C1=C[C@@H]3[C@H](C2)OC(=O)[C@]34C[C@@]56[C@@H](C[C@@H]7[C@@H](CC5=C([C@@H]4[C@@H]6OC(=O)C)C)C(=C)C(=O)O7)C)C)O C[C@@H]1CC[C@@H]([C@@]2(C1=C[C@@H]3[C@H](C2)OC(=O)[C@]34C[C@@]56[C@@H](C[C@@H]7[C@@H](CC5=C([C@@H]4[C@@H]6OC(=O)C)C)C(=C)C(=O)O7)C)C)O 0 TCMID_I_28169 itcm_i_35588 35589 maltol-(6-o-acetyl)-β-d-glucopyranoside 44571494 CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O CC(=O)C1=C(C=C(C=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 1 TCMID_I_13446 | TCMID_I_22318 itcm_i_35589 35590 11-dihydro-dibenz[b,f]oxepin-2,4-diol 44572328 C1CC2=C(C(=CC(=C2)O)O)OC3=CC=CC=C31 C1CC2=C(C(=CC(=C2)O)O)OC3=CC=CC=C31 2 TCMID_I_27643 itcm_i_35590 35591 vellerdiol 44575149 C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO 0 TCMID_I_22349 itcm_i_35591 35592 nobotanin a 44575176 C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC7=C(C(=C(C8=C7C(=O)O[C@H]([C@@H](OC(=O)C9=CC(=C(C(=C98)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)[C@H]2[C@@H](OC(=O)C3=C(C4=C(C(=C(C=C4C(=O)O2)O)O)O)C(=C(C(=C3O1)O)O)O)C=O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC7=C(C(=C(C8=C7C(=O)O[C@H]([C@@H](OC(=O)C9=CC(=C(C(=C98)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)[C@H]2[C@@H](OC(=O)C3=C(C4=C(C(=C(C=C4C(=O)O2)O)O)O)C(=C(C(=C3O1)O)O)O)C=O)O)O)O 8 TCMID_I_15632 itcm_i_35592 35593 ialibinone e 44575202 CC(C)C(=O)C1=C([C@@]2(C[C@H]3C(CCC3(C1=O)C2=O)(C)C)C)O CC(C)C(=O)C1=C([C@@]2(C[C@H]3C(CCC3(C1=O)C2=O)(C)C)C)O 0 TCMID_I_10932 itcm_i_35593 35594 (?)-isocaryachine 44575219 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4 2 TCMID_I_11306 itcm_i_35594 35595 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]-non-3-ene 44575220 CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2 CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2 0 TCMID_I_9495 itcm_i_35595 35596 z-6-hydroxy-7-methoxy-dihydroligustilide 44575249 CCC/C=C\1/C2=C(C(C(CC2)O)OC)C(=O)O1 CCC/C=C\1/C2=C(C(C(CC2)O)OC)C(=O)O1 0 TCMID_I_27337 itcm_i_35596 35597 19-o-[beta-d-apiofuranosyl(1-2)-,beta-d-glucopyranoyl]-3,14-dideoxyandrographolide 44575258 C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O 0 TCMID_I_27833 itcm_i_35597 35598 12s-hydroxyandrographolide 44575259 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@H](C3[C@@H](COC3=O)O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@H](C3[C@@H](COC3=O)O)O)(C)CO)O 0 TCMID_I_28947 itcm_i_35598 35599 8-hydroxy-1-methoxy-(z)-9-heptadecene-4,6-diyn-3-one 44575261 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C/C(=C/CC[C@@]1([C@H]2CC[C@@]1([C@H](C2)O)C)C)/CO C/C(=C/CC[C@@]1([C@H]2CC[C@@]1([C@H](C2)O)C)C)/CO 0 TCMID_I_26586 itcm_i_35656 35657 alpha-santaldiol 44583958 CC1(C2CC3C1(C3C2)C)CCC=C(CO)CO CC1(C2CC3C1(C3C2)C)CCC=C(CO)CO 0 TCMID_I_26575 itcm_i_35657 35658 borreriagenin 44583980 C1=C([C@H]([C@@H]2[C@H]1OC(=O)[C@H]2CO)CO)CO C1=C([C@H]([C@@H]2[C@H]1OC(=O)[C@H]2CO)CO)CO 0 TCMID_I_33085 MOL009555 itcm_i_35658 35659 9-hydroxy-6,7-dimethoxydalbergiquinol 44583986 COC(/C=C/O)(C1=CC=CC=C1)C2=C(C(=CC(=C2)O)O)O COC(/C=C/O)(C1=CC=CC=C1)C2=C(C(=CC(=C2)O)O)O 2 TCMID_I_28740 itcm_i_35659 35660 2-acetoxycaesaldekarin e 44584001 CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O 2 TCMID_I_138 itcm_i_35660 35661 guttiferone i 44584005 CC(=CCC/C(=C/C[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)([C@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)/C)C 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CCC(C)C(=O)O[C@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C CCC(C)C(=O)O[C@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C 0 TCMID_I_3274 itcm_i_35665 35666 antiquol b 44584150 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C 0 TCMID_I_1463 itcm_i_35666 35667 kaemnpferol-3-O-α-Lrhamnopyranoside 44584170 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O 2 TCMID_I_34760 itcm_i_35667 35668 amethystoicacid 44584280 C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C(=O)O C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C(=O)O 0 TCMID_I_1037 itcm_i_35668 35669 coetsanoicacid 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C[C@@H]1CC[C@]2([C@@]13C[C@@]4([C@]([C@@]2(COC([C@@H]3O)O4)C)(C)O)O)O C[C@@H]1CC[C@]2([C@@]13C[C@@]4([C@]([C@@]2(COC([C@@H]3O)O4)C)(C)O)O)O 0 TCMID_I_4522 itcm_i_35680 35681 ventiloquinone k 44584756 CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O 1 TCMID_I_22363 itcm_i_35681 35682 ginsenosidere 44584757 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 TCMID_I_8427 | TCMID_I_30194 itcm_i_35682 35683 (3s,7r)-5,6-dehydro-1,7-bis(4-hydroxyphenyl)-4′′-de-o-methylcentrolobine 44584770 C1C=C[C@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O C1C=C[C@H](O[C@H]1CCC2=CC=C(C=C2)O)C3=CC=C(C=C3)O 2 TCMID_I_4881 | TCMID_I_4899 itcm_i_35683 35684 6,7,8,3',4'-pentamethoxyflavone 44584772 COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C(=C3O2)OC)OC)OC)OC COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C(=C3O2)OC)OC)OC)OC 3 TCMID_I_16859 itcm_i_35684 35685 e-6-o-p-coumaroyl,scandoside,methyl,ester 44584784 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 TCMID_I_28301 itcm_i_35685 35686 lasiokaurin(lasiodin) 44585564 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13COC([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@@]13COC([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)C 0 TCMID_I_12534 | TCMID_I_34914 itcm_i_35686 35687 isolimonoic,acid 44586092 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@]3(COC6(C)C)[C@H](CC(=O)O)O)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@]3(COC6(C)C)[C@H](CC(=O)O)O)C 1 TCMID_I_29211 itcm_i_35687 35688 ichanexic acid 44586193 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C 0 TCMID_I_25990 | TCMID_I_29657 itcm_i_35688 35689 baohuo side i 44587252 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O 3 TCMID_I_27459 itcm_i_35689 35690 isoceanothicacid 44588630 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@H](C5(C)C)O)C(=O)O)C)C)C(=O)O 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CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C 0 TCMID_I_29467 | TCMID_I_30243 itcm_i_35693 35694 yesanchinoside j 44592855 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C 0 TCMID_I_22886 itcm_i_35694 35695 vi-ginsenosider6 44592857 C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)C C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)C 0 TCMID_I_22469 | TCMID_I_27626 itcm_i_35695 35696 methyl(24e)-3α,23-dihydroxy-17,14-friedolan-stan-8,14,24-trien-26-oate 44593343 C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 TCMID_I_14296 itcm_i_35696 35697 2-oxopomolicacid 44593379 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_16399 itcm_i_35697 35698 8-methylluteolin 44593486 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)CO)O)O)O)O)O 3 TCMID_I_36989 itcm_i_35698 35699 9-methoxycanthin-6-one 3-n-oxide 44593495 COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-] 4 TCMID_I_13862 itcm_i_35699 35700 (2s)-euchrenone a7 44593508 CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)C 2 TCMID_I_7484 itcm_i_35700 35701 angeloylgomisin r 44593602 C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C 2 TCMID_I_1210 itcm_i_35701 35702 humantenine 44593672 C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)C C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)C 1 TCMID_I_9658 itcm_i_35702 35703 taiwaniaquinone h 44597340 CC(C)C1=C(C(=O)C2=C(C1=O)C=C3[C@@]2(CCCC3(C)C)C)OC CC(C)C1=C(C(=O)C2=C(C1=O)C=C3[C@@]2(CCCC3(C)C)C)OC 0 TCMID_I_20624 itcm_i_35703 35704 1,4-di-o-galloylglucose 44601131 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)CO 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itcm_i_35708 35709 7beta-hydroxydarutigenol 44606934 C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)O 0 TCMID_I_27036 itcm_i_35709 35710 9beta-hydroxydarutigenol 44606935 C[C@@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)O C[C@@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)O 0 TCMID_I_27034 itcm_i_35710 35711 16-o-acetyldarutigenol 44607100 CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)O CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)O 0 TCMID_I_27040 itcm_i_35711 35712 15,16-di-o-acetyldarutoside 44607101 CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)OC(=O)C CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)OC(=O)C 0 TCMID_I_27041 itcm_i_35712 35713 1-dehydro-[8]-gingerdione 44610342 CCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC CCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC 1 TCMID_I_28951 itcm_i_35713 35714 7,8-dihydroxycoumarin-7-o-β-d-glucuronide 44611662 C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 2 TCMID_I_5796 itcm_i_35714 35715 eurycolactone g 44612900 C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H]([C@H](C(=O)[C@]3([C@H]1C(=O)O2)C)O)C(=C[C@@H]([C@H]4O)O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H]([C@H](C(=O)[C@]3([C@H]1C(=O)O2)C)O)C(=C[C@@H]([C@H]4O)O)C)C)O 0 TCMID_I_7644 itcm_i_35715 35716 bupleurotoxin 44613554 CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O 0 TCMID_I_2757 itcm_i_35716 35717 artanomalide b 44627810 C[C@@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]([C@]3(C)O)Cl)OC(=O)C2=C)O C[C@@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]([C@]3(C)O)Cl)OC(=O)C2=C)O 0 TCMID_I_26361 itcm_i_35717 35718 artanomalide d 44627812 CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C4(CC56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@]6(C)OC(=O)C)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C4(CC56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@]6(C)OC(=O)C)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_26359 itcm_i_35718 35719 artanomalic acid 44627913 CC1=C(C(=O)CC1=O)CC(CCC(=O)C)C(=C)C(=O)O CC1=C(C(=O)CC1=O)CC(CCC(=O)C)C(=C)C(=O)O 0 TCMID_I_26363 itcm_i_35719 35720 13-cis-crocetin di(β-Dgentiobiosyl)ester 44630212 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C 0 TCMID_I_39309 itcm_i_35720 35721 (3S)-pumiloside 44631245 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4 2 TCMID_I_37407 itcm_i_35721 35722 (2s)-3-o-(9z,12z-octadecadienoyl)glyceryl-beta-d-galactopyranoside 44631961 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_26997 itcm_i_35722 35723 mucicacid 2-o-gallate 44634410 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O 1 TCMID_I_15001 itcm_i_35723 35724 mucicacid 1-methyl ester 2-o-gallate 44634411 COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O 1 TCMID_I_15008 | TCMID_I_15009 itcm_i_35724 35725 thalisamine 44711909 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CCN6)OC)OC3=C(C(=C2OC)OC)OC)C=C5 4 TCMID_I_21246 itcm_i_35725 35726 parishin,b 44715528 C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_28495 itcm_i_35726 35727 1-hydroxy-3-methoxy-2-methylanthraquinone 44715573 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)OC CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)OC 2 TCMID_I_10413 itcm_i_35727 35728 raddeanin d 44715768 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O 0 TCMID_I_18503 itcm_i_35728 35729 cusianoside a 44715776 C1[C@@]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O C1[C@@]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O 2 TCMID_I_4418 | TCMID_I_4419 itcm_i_35729 35730 saikosaponin,b2 44814922 C[C@@H]1CC[C@H]2[C@H]([C@@](O[C@H]3C24C1CC[C@@](O3)(OO4)C)(C(F)(F)F)OCCCOCC5=C(O[C@H]6C78[C@H]5CC[C@H](C7CC[C@@](O6)(OO8)C)C)C(F)(F)F)C C[C@@H]1CC[C@H]2[C@H]([C@@](O[C@H]3C24C1CC[C@@](O3)(OO4)C)(C(F)(F)F)OCCCOCC5=C(O[C@H]6C78[C@H]5CC[C@H](C7CC[C@@](O6)(OO8)C)C)C(F)(F)F)C 0 TCMID_I_29947 itcm_i_35730 35731 Astragalosid 45006101 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C(C5[C@H](CC4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C(C5[C@H](CC4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O 0 TCMID_I_33093 | TCMID_I_41135 | TCMID_I_41136 | TCMID_I_41138 itcm_i_35731 35732 leucosceptoside b 45027865 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 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itcm_i_35741 35742 piscrocin b 45098905 C1=C2[C@@H]([C@H]([C@H](C2=CO1)O)O)CC(=O)O C1=C2[C@@H]([C@H]([C@H](C2=CO1)O)O)CC(=O)O 1 TCMID_I_17470 itcm_i_35742 35743 gypenoside lxxviii 45102065 CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C 0 TCMID_I_9179 itcm_i_35743 35744 4-o-caffeoylquinicacid 45109829 C1[C@@H](C([C@H](CC1(C(=O)O)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O C1[C@@H](C([C@H](CC1(C(=O)O)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O 1 TCMID_I_2918 itcm_i_35744 35745 scutebarbatine A 45110781 CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C 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1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone 45276920 COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=C(C=C2)O)O COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=C(C=C2)O)O 2 TCMID_I_26333 itcm_i_35777 35778 α-hyodeoxycholicacid 45356272 C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_10867 itcm_i_35778 35779 madecassoside 45356919 C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O 0 SMIT00688 TCMID_I_13331 | 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C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3C=CC56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3C=CC56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O 0 TCMID_I_29854 itcm_i_35784 35785 ursolicacid 77-52-1 45358157 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC[C@H](C5(C)C)O)C)C)C2C1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC[C@H](C5(C)C)O)C)C)C2C1C)C)C(=O)O 0 SMIT00365 TCMID_I_22254 itcm_i_35785 35786 proanthocyanidin a6 45359583 C1[C@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O C1[C@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O 4 TCMID_I_17854 itcm_i_35786 35787 tinosinen 45359937 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO 1 TCMID_I_21383 itcm_i_35787 35788 saikoisoflavonoside a 45360050 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 3 TCMID_I_19122 | TCMID_I_28044 itcm_i_35788 35789 1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-N1,N2- bis-［2-(4-hydroxyphenyl)ethyl］-2,3-phthalene dicarboxamide 45360150 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O 4 TCMID_I_41394 itcm_i_35789 35790 calceolarioside,c 45360240 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 TCMID_I_29269 itcm_i_35790 35791 daphneticin-4''-o-α-d-glucopyranoside 45482326 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO 3 TCMID_I_4643 itcm_i_35791 35792 kuvanon J 45485201 CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O 4 TCMID_I_38360 MOL012698 itcm_i_35792 35793 macrophyllin b 45487148 C[C@@H]1[C@H](C2[C@@H](C(=C[C@@]1(C2=O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC C[C@@H]1[C@H](C2[C@@H](C(=C[C@@]1(C2=O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC 1 TCMID_I_13312 itcm_i_35793 35794 dicapryl phthalate 45489598 CCCCCCCC.CCCCCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O CCCCCCCC.CCCCCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O 1 SMIT15028 TCMID_I_5415 itcm_i_35794 35795 fb4 45490026 C1=CC(=C(C=C1Cl)N)OC2=C(C=C(C=C2)Cl)O C1=CC(=C(C=C1Cl)N)OC2=C(C=C(C=C2)Cl)O 2 TCMID_I_7744 itcm_i_35795 35796 (4e)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one 45783180 C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O 2 TCMID_I_26791 itcm_i_35796 35797 (1's,6'r)-8'-hydroxyabscisicacid β-d-glucoside 45783222 CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_9747 itcm_i_35797 35798 canbidiolicacid 45783235 CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C)O CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C)O 1 TCMID_I_3080 itcm_i_35798 35799 dilinolein 45934042 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 TCMID_I_33105 itcm_i_35799 35800 tamaulipin a 46173780 C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O 0 TCMID_I_20648 itcm_i_35800 35801 3-O-methyl-6-deoxy-D-allose 46173789 C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O 1 TCMID_I_39045 itcm_i_35801 35802 neosurugatoxin 46173822 C[C@]1(C2=NC3=C(NC[C@H]2[C@@H]([C@@]14C5=C(C=C(C=C5)Br)NC4=O)C(=O)O[C@@H]6[C@H]([C@H]([C@H]([C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O C[C@]1(C2=NC3=C(NC[C@H]2[C@@H]([C@@]14C5=C(C=C(C=C5)Br)NC4=O)C(=O)O[C@@H]6[C@H]([C@H]([C@H]([C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O 2 SMIT16836 TCMID_I_15452 itcm_i_35802 35803 cascaroside d 46173831 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_3256 itcm_i_35803 35804 cascaroside c 46173832 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_3255 itcm_i_35804 35805 bufadienolide 46173848 C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=COC(=O)C=C4)CCC5[C@@]3(CCCC5)C C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=COC(=O)C=C4)CCC5[C@@]3(CCCC5)C 1 TCMID_I_2714 itcm_i_35805 35806 nigakilactone l 46173854 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@](C4CC(=O)O3)(C)O)OCO5)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@](C4CC(=O)O3)(C)O)OCO5)C)C)OC 0 TCMID_I_15548 itcm_i_35806 35807 nigakilactone m 46173855 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)O)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)O)O)C)C)OC 0 TCMID_I_15549 itcm_i_35807 35808 nigakilactone n 46173856 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)O)C)C)OC 0 TCMID_I_15550 itcm_i_35808 35809 picrasin d 46173860 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H](C([C@@H]4CC(=O)O3)C)OCO5)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H](C([C@@H]4CC(=O)O3)C)OCO5)C)C)OC 0 TCMID_I_17300 itcm_i_35809 35810 picrasin f 46173861 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OCO5)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OCO5)C)C)OC 0 TCMID_I_17302 itcm_i_35810 35811 R – 2-hydroxy-2-phenylethyl glucosinolate 46173883 C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_37823 itcm_i_35811 35812 sugetriol 46173922 C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](CC13C2(C)C)O)C)O)O C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](CC13C2(C)C)O)C)O)O 0 SMIT00551 TCMID_I_20440 itcm_i_35812 35813 kikkanol C 46173953 CC(C)[C@@H]1C[C@H]2C(=CCC[C@@]2([C@@H]([C@@H]1O)O)C)C=O CC(C)[C@@H]1C[C@H]2C(=CCC[C@@]2([C@@H]([C@@H]1O)O)C)C=O 0 TCMID_I_33107 itcm_i_35813 35814 chrysantherol 46173954 CC(=C)C1CCC2(CCC3C(=C)C2(C1O3)O)C CC(=C)C1CCC2(CCC3C(=C)C2(C1O3)O)C 0 TCMID_I_39731 itcm_i_35814 35815 aloinoside a 46173997 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O 2 SMIT01897 TCMID_I_23802 itcm_i_35815 35816 aloinoside b 46173998 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O 2 SMIT01896 TCMID_I_23801 itcm_i_35816 35817 moracin w 46177528 C/C(=C\CC1=C2C(=C3C=CC(OC3=C1O)(C)C)C=C(O2)C4=CC(=CC(=C4)O)O)/CCCC(C)(C)O C/C(=C\CC1=C2C(=C3C=CC(OC3=C1O)(C)C)C=C(O2)C4=CC(=CC(=C4)O)O)/CCCC(C)(C)O 3 TCMID_I_27081 itcm_i_35817 35818 moracin x 46177529 C1=COC2=CC3=C(C=C21)C=C(O3)C4=CC(=CC(=C4)O)O C1=COC2=CC3=C(C=C21)C=C(O3)C4=CC(=CC(=C4)O)O 4 TCMID_I_27080 itcm_i_35818 35819 moracin y 46177530 C1=C(C=C(C=C1O)O)C2=CC3=CC(=C(C=C3O2)O)C=O C1=C(C=C(C=C1O)O)C2=CC3=CC(=C(C=C3O2)O)C=O 3 TCMID_I_27079 itcm_i_35819 35820 rhoiptelol B 46184734 COC1=C(C=CC(=C1)[C@H]2C[C@@H](C[C@H](O2)[C@H](CC3=CC=C(C=C3)O)O)O)O COC1=C(C=CC(=C1)[C@H]2C[C@@H](C[C@H](O2)[C@H](CC3=CC=C(C=C3)O)O)O)O 2 TCMID_I_40022 itcm_i_35820 35821 princepin 46186848 C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)O)CO)[C@H](O1)C6=CC(=C(C=C6)O)O C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)O)CO)[C@H](O1)C6=CC(=C(C=C6)O)O 3 TCMID_I_17846 itcm_i_35821 35822 5-demethoxyfumagillol 46192947 CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2C[C@@H](CC[C@]23CO3)O)C CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2C[C@@H](CC[C@]23CO3)O)C 0 TCMID_I_5046 itcm_i_35822 35823 polyphyllin II 46200821 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 0 TCMID_I_39997 itcm_i_35823 35824 foliamangiferosideA 46206548 COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_33109 itcm_i_35824 35825 16αh-17,19-ent-kauranediol 46210166 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)CO)C)CO C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)CO)C)CO 0 TCMID_I_12167 itcm_i_35825 35826 16-dehydroxy-23β-hydroxymeliasenin F 46210320 C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(C[C@@H]([C@H]4[C@H]5CC[C@H](OC5=O)C(C)(C)O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(C[C@@H]([C@H]4[C@H]5CC[C@H](OC5=O)C(C)(C)O)O)C)C)(C)C 0 TCMID_I_37428 itcm_i_35826 35827 (2R,3R)-3,5-dihydroxy-7-methoxyflavanone3-(2-methyl)-butyrate 46210884 CCC(C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3 CCC(C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3 2 TCMID_I_41731 itcm_i_35827 35828 (7″R)-8-［1-(4'＇-hydroxy-3'＇-methoxyphenyl)prop-2-en-1-yl］-chrysin 46210885 COC1=C(C=CC(=C1)[C@@H](C=C)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O)O COC1=C(C=CC(=C1)[C@@H](C=C)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O)O 4 TCMID_I_35703 itcm_i_35828 35829 Jatamanin A 46211034 C[C@]1([C@H](C[C@H]2[C@@H]1C(=O)OCC2=C)O)O C[C@]1([C@H](C[C@H]2[C@@H]1C(=O)OCC2=C)O)O 0 TCMID_I_33110 itcm_i_35829 35830 Jatamanin J 46211183 C[C@]1([C@H](C[C@@H]([C@@H]1CO)C(=C)CO)O)O C[C@]1([C@H](C[C@@H]([C@@H]1CO)C(=C)CO)O)O 0 TCMID_I_36492 itcm_i_35830 35831 (5s)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one 46213117 CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 2 TCMID_I_26783 itcm_i_35831 35832 (5r)-5-hydroxy-1,7-diphenylheptan-3-one 46213118 C1=CC=C(C=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O C1=CC=C(C=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O 2 TCMID_I_26790 MOL002544 itcm_i_35832 35833 5-hydroxy-7-(4''-hydr oxyphenyl)-1-phenyl-3-heptanone 46213178 C1=CC=C(C=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O C1=CC=C(C=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O 2 TCMID_I_10214 itcm_i_35833 35834 3(r)-benzoyloxy-2(r)-methyl-6(r)-(11'-oxodo-decyl)-piperidine 46215436 C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)OC(=O)C2=CC=CC=C2 C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)OC(=O)C2=CC=CC=C2 1 TCMID_I_2260 itcm_i_35834 35835 Proliferin A 46217732 CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C 1 TCMID_I_33111 itcm_i_35835 35836 Proliferin B 46217847 CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C 2 TCMID_I_36556 itcm_i_35836 35837 Proliferin C 46217848 CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_33112 itcm_i_35837 35838 Proliferin D 46217849 CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O)C CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O)C 2 TCMID_I_36557 itcm_i_35838 35839 alpha-iso-cubebenol 46224401 CC1CCC(C2C13C2C=C(C3)CO)C(C)C CC1CCC(C2C13C2C=C(C3)CO)C(C)C 0 TCMID_I_27222 itcm_i_35839 35840 wiedemannioside a 46228753 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 TCMID_I_22646 | TCMID_I_22650 itcm_i_35840 35841 tubuloside b 46228758 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT18105 TCMID_I_22078 itcm_i_35841 35842 8-oxo-8,14-seco-abiet-13(15)-en-15-al-18-oic acid 46229975 CC(C)/C(=C\C[C@H]1C(=O)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)/C=O CC(C)/C(=C\C[C@H]1C(=O)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)/C=O 0 TCMID_I_30146 itcm_i_35842 35843 18-hydroxyabieta-8, 11,13-triene 46230266 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)COC(=O)CCC(=O)O)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)COC(=O)CCC(=O)O)C 1 TCMID_I_41745 itcm_i_35843 35844 isoliquiritin apioside 2 46232188 C1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O C1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O 2 TCMID_I_27622 itcm_i_35844 35845 16,17-dihydroxy-16beta-(i)-kauran-19-oic acid 46233487 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)OC C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)OC 0 TCMID_I_30918 itcm_i_35845 35846 isomahubanolide 46237230 CCCCCCCCCCCCCCCCC/C=C/1\[C@H](C(=C)OC1=O)O CCCCCCCCCCCCCCCCC/C=C/1\[C@H](C(=C)OC1=O)O 0 TCMID_I_40077 itcm_i_35846 35847 norcimifugin 46240156 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O 2 SMIT16903 TCMID_I_15717 itcm_i_35847 35848 ,2,4-dihydroxyacetophenone 46779912 CC(=O)C1=C(C=C(C=C1OC(=O)C)O)O CC(=O)C1=C(C=C(C=C1OC(=O)C)O)O 1 TCMID_I_42739 itcm_i_35848 35849 astrasieversianin xiv 46783816 C[C@]12CC[C@@]34C[C@]35CCC(C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O C[C@]12CC[C@@]34C[C@]35CCC(C([C@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O 0 TCMID_I_1948 itcm_i_35849 35850 yuanhuaoate,c 46836364 CCCCC/C=C/C=C/C(=O)O[C@H]1[C@H]2[C@@H]3[C@@](O3)([C@@H]([C@@]4([C@@H]([C@]2([C@H]([C@@H]([C@]1(C(=C)C)O)OC(=O)C)C)O)C=C(C4=O)C)O)O)CO 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46848574 CC1=C(C(=CC2=C1C(=O)[C@@]([C@@H]2O)(C)CO)CO)CCO CC1=C(C(=CC2=C1C(=O)[C@@]([C@@H]2O)(C)CO)CO)CCO 1 TCMID_I_18146 itcm_i_35855 35856 (2s)-pteroside b 46848576 C[C@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C C[C@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 1 TCMID_I_18103 itcm_i_35856 35857 (2s,3r)-pteroside c 46848577 C[C@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C[C@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 1 TCMID_I_18105 itcm_i_35857 35858 12alpha,16beta-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranosyl)oxy]-9,19-cyclolanostan-24-one 46848677 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]45C[C@]46C[C@@H]([C@@]7([C@H]([C@H](C[C@]7([C@@H]6CC[C@H]5C3(C)C)C)O)[C@H](C)CCC(=O)C(C)C)C)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]45C[C@]46C[C@@H]([C@@]7([C@H]([C@H](C[C@]7([C@@H]6CC[C@H]5C3(C)C)C)O)[C@H](C)CCC(=O)C(C)C)C)O)CO)O)O)O)O)O 0 TCMID_I_27546 itcm_i_35858 35859 (s)-onitisin 46849086 CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO 1 TCMID_I_16092 itcm_i_35859 35860 wattoside b 46849804 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)O CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)O 4 TCMID_I_22633 itcm_i_35860 35861 (7r*)-opposit-4(15)-ene-1β,7-diol 46849807 CC(C)[C@@H]([C@H]1CC[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)O CC(C)[C@@H]([C@H]1CC[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)O 0 TCMID_I_16145 itcm_i_35861 35862 (2R,3S)- pterosin C 46850077 C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O 1 TCMID_I_41768 itcm_i_35862 35863 (2S,3S)- pterosin C 3- O- β- glucopyranoside 46850080 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O 1 TCMID_I_41791 itcm_i_35863 35864 borneol-2-o-β-d-apiofuranosyl(1→6)-β-d-glucopyranoside 46853220 CC1(C2CCC1([C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)C CC1(C2CCC1([C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)C 0 TCMID_I_2551 itcm_i_35864 35865 hydroxyisogermafurenolide 46853510 CC1=C2C[C@@H]([C@@](C[C@]2(OC1=O)O)(C)C=C)C(=C)C CC1=C2C[C@@H]([C@@](C[C@]2(OC1=O)O)(C)C=C)C(=C)C 0 TCMID_I_26308 itcm_i_35865 35866 hydroxy-epsilon-sanshool 46870578 C/C=C\C=C\C=C/CC/C=C/C(=O)NCC(C)(C)O C/C=C\C=C\C=C/CC/C=C/C(=O)NCC(C)(C)O 0 TCMID_I_26839 itcm_i_35866 35867 epheneranthol c 46871898 COC1=C2C(=CC(=C1O)O)CCC3=C2C(=CC=C3)O COC1=C2C(=CC(=C1O)O)CCC3=C2C(=CC=C3)O 2 TCMID_I_27256 itcm_i_35867 35868 Slope mold acid 46878528 CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N 1 TCMID_I_35558 itcm_i_35868 35869 11-dehydroklaineanone 46878900 C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1(CC(=O)O4)O)C)C(=CC(=O)[C@H]3O)C)C)O)O C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@]1(CC(=O)O4)O)C)C(=CC(=O)[C@H]3O)C)C)O)O 0 TCMID_I_4937 itcm_i_35869 35870 7α-hydroxyeurycomalactone 46878901 C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](C[C@H]([C@]3([C@H]1C(=O)O2)C)O)C(=CC(=O)[C@H]4O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](C[C@H]([C@]3([C@H]1C(=O)O2)C)O)C(=CC(=O)[C@H]4O)C)C)O 0 TCMID_I_10115 itcm_i_35870 35871 laurycolactone a 46878902 C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC4=O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC4=O)C)C)O 0 TCMID_I_12570 itcm_i_35871 35872 laurycolactone b 46878903 C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3(C(=O)C=C4C)C)C)O C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3(C(=O)C=C4C)C)C)O 0 TCMID_I_12571 itcm_i_35872 35873 eurycomalide b 46878940 C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4C)O)O)C)C)O C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4C)O)O)C)C)O 0 TCMID_I_7647 itcm_i_35873 35874 3',5'-dimethoxy-biphenyl-4-ol 46879743 COC1=CC(=CC(=C1)C2=CC=C(C=C2)O)OC COC1=CC(=CC(=C1)C2=CC=C(C=C2)O)OC 2 TCMID_I_6212 itcm_i_35874 35875 11-hydroxy-1-isomangostin 46880203 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(C(C4)O)(C)C)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(C(C4)O)(C)C)O)O)OC)C 3 TCMID_I_10249 itcm_i_35875 35876 mangostanin a 46880204 CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)O[C@H](C4)C(C)(C)O)O)O)OC)C CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)O[C@H](C4)C(C)(C)O)O)O)OC)C 3 TCMID_I_13478 itcm_i_35876 35877 taiwaniaquinol c 46880977 CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3[C@@H]2C=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3[C@@H]2C=O)(C)C)C)O 1 TCMID_I_20615 itcm_i_35877 35878 taiwaniaquinol e 46880978 CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3C2=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3C2=O)(C)C)C)O 1 TCMID_I_20617 itcm_i_35878 35879 taiwaniaquinol f 46880979 CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCC(=O)C([C@H]3C2=O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCC(=O)C([C@H]3C2=O)(C)C)C)O 1 TCMID_I_20618 itcm_i_35879 35880 (±)-3',3''-bisdemethylpinoresinol 46881231 C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O 2 TCMID_I_2440 itcm_i_35880 35881 bupleuronol 46881232 CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO 0 TCMID_I_2752 itcm_i_35881 35882 jatropholone B 46881275 C[C@@H]1CC2=C(C(=C3[C@H]4[C@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O C[C@@H]1CC2=C(C(=C3[C@H]4[C@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O 1 TCMID_I_33119 itcm_i_35882 35883 taiwaniaquinone e 46881290 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@H]2C(=O)OC)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@H]2C(=O)OC)(C)C)C)O 0 TCMID_I_20621 itcm_i_35883 35884 25-methoxyporicoic,acid,a 46882628 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)OC)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)(C)OC)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O 0 TCMID_I_28511 | TCMID_I_35870 itcm_i_35884 35885 5,alpha,8,alpha-peroxyde-hydrotumulosic,acid 46882629 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5(C)C)O)C)OO4)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5(C)C)O)C)OO4)C)C)O)C(=O)O 0 TCMID_I_28268 itcm_i_35885 35886 16,alpha,25-dihydroxyeburiconic,acid 46882674 C[C@]12CCC(=O)C([C@@H]1CCC3=C2CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CCC3=C2CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C 0 TCMID_I_27744 itcm_i_35886 35887 poricoic,acid,am 46882717 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O 0 TCMID_I_29453 | TCMID_I_33120 itcm_i_35887 35888 poricoic,acid,gm 46882800 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C 0 TCMID_I_28089 itcm_i_35888 35889 poricoic,acid,hm 46882839 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O 0 TCMID_I_29877 itcm_i_35889 35890 cibotiglycerol 46882927 CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)[O-])O)O)O)O.[+] CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)[O-])O)O)O)O.[+] 0 TCMID_I_26993 itcm_i_35890 35891 maoecrystal d 46883375 CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)[C@@H]5CO)C(=O)O2)O)C CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)[C@@H]5CO)C(=O)O2)O)C 0 TCMID_I_13519 itcm_i_35891 35892 nervosanin b 46883376 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)O)C 0 TCMID_I_15500 itcm_i_35892 35893 ememogin 46883405 CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3=O)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)O)C CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3=O)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)O)C 0 TCMID_I_6770 itcm_i_35893 35894 rosmaquinone b 46883407 CC(C)C1=CC2=C(C(=O)C1=O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2OC)OC4=O)(C)C CC(C)C1=CC2=C(C(=O)C1=O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2OC)OC4=O)(C)C 0 TCMID_I_18908 itcm_i_35894 35895 hydroylindestenolide 46883415 CC1C2=C[C@H]3C(=C)CC=C[C@@]3(C[C@@]2(OC1=O)O)C CC1C2=C[C@H]3C(=C)CC=C[C@@]3(C[C@@]2(OC1=O)O)C 0 TCMID_I_28258 | TCMID_I_29836 | TCMID_I_30140 itcm_i_35895 35896 (+ )-falcarindiol 46887429 CCCCCCC/C=C\[C@@H](C#CC#CC(C=C)O)O CCCCCCC/C=C\[C@@H](C#CC#CC(C=C)O)O 0 TCMID_I_38138 itcm_i_35896 35897 tyromycicacid 46888171 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_22146 | TCMID_I_38756 itcm_i_35897 35898 22α-O-angeloy-barrigenolA1 46888299 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O 0 TCMID_I_39825 itcm_i_35898 35899 kaempferol-3-o-beta-d-glucopyranoside-7-o-alpha-l-arabinofuranoside 46889415 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_27819 itcm_i_35899 35900 miyabenol c 46890011 C1=CC(=CC(=C1)O)[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC=C(C=C4)O)C5=CC6=C(C(=C5)O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O C1=CC(=CC(=C1)O)[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC=C(C=C4)O)C5=CC6=C(C(=C5)O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O 6 TCMID_I_14884 itcm_i_35900 35901 (3r),(5r)-5-hydroxy-de-o-methyllasiodiplodin 46896124 C[C@@H]1C[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O C[C@@H]1C[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O 1 TCMID_I_9978 itcm_i_35901 35902 (5α, 22α, 25R)-26-O(- β-D-glucopyranosyl)-22-hydroxy-furost-3β,26-diol-3-β-D-glucopyranosyl(- 1→2)-O-[β-D-glucopyranosyl(- 1→3)]-O-β-D-glucopyranosyl(- 1→4)-O-β-D-galactopyranoside 46898758 C[C@H]1C2C(CC3[C@@]2([C@H](CC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1C2C(CC3[C@@]2([C@H](CC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_42180 itcm_i_35902 35903 portulene 46902093 C[C@@H]1C[C@@H]([C@@]23CC(=CCC[C@@H]2[C@@]1(CO3)CC/C(=C/CO)/CO)C)O C[C@@H]1C[C@@H]([C@@]23CC(=CCC[C@@H]2[C@@]1(CO3)CC/C(=C/CO)/CO)C)O 0 TCMID_I_17721 itcm_i_35903 35904 bupleuroside,xii 46905084 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7C[C@@](CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)CO)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7C[C@@](CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)CO)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O 0 TCMID_I_28638 itcm_i_35904 35905 bupleuroside,x 46905085 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O 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C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_19152 | TCMID_I_29237 itcm_i_35907 35908 bupleuroside,xi 46905101 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)CO)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)CO)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_30538 itcm_i_35908 35909 bupleuroside,vii 46905109 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C(=O)C=C6[C@]5(C[C@@H]([C@@]7(C6CC(CC7)(C)C)CO)O)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C(=O)C=C6[C@]5(C[C@@H]([C@@]7(C6CC(CC7)(C)C)CO)O)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_29378 | TCMID_I_29673 itcm_i_35909 35910 tannin 5424-20-4 46905123 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O 5 SMIT00263 TCMID_I_23062 itcm_i_35910 35911 z-3-(2,4,5-trimethoxyphenyl)-2-propel 46906714 COC1=CC(=C(C=C1/C=C\C=O)OC)OC COC1=CC(=C(C=C1/C=C\C=O)OC)OC 1 TCMID_I_21913 | TCMID_I_34423 itcm_i_35911 35912 7-oxo-13alpha-ethoxyabiet-8(14)-en-18-oic acid 46909881 CCO[C@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C(C)C CCO[C@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C(C)C 0 TCMID_I_30154 itcm_i_35912 35913 15,19-dihydroxy-abieta-6,8,11,13-tetraen 46909882 C[C@@]1(CCC[C@]2([C@H]1C=CC3=C2C=CC(=C3)C(C)(C)O)C)CO C[C@@]1(CCC[C@]2([C@H]1C=CC3=C2C=CC(=C3)C(C)(C)O)C)CO 1 TCMID_I_30159 itcm_i_35913 35914 Corytenchine 46919623 COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)OC COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)OC 2 TCMID_I_33124 itcm_i_35914 35915 acid anthrone 46926145 CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)O CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)O 2 TCMID_I_23894 itcm_i_35915 35916 monogalactosyldiglyceride 46926230 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(COC=O)OC=O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(COC=O)OC=O)O)O)O)O 0 TCMID_I_14916 itcm_i_35916 35917 asimicin 46931063 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCC[C@@H](CC3=C[C@H](OC3=O)C)O)O)O 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CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)O)OC(=O)C)C CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)O)OC(=O)C)C 0 TCMID_I_34134 itcm_i_35929 35930 (Z)-3- nonene-1-ol 49794512 CCCCCCC(/C=C\S(=O)C1=CC=CC=C1)O CCCCCCC(/C=C\S(=O)C1=CC=CC=C1)O 1 TCMID_I_37779 itcm_i_35930 35931 dulcisxanthone b 49798966 CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3C/C=C(\C)/CCC=C(C)C)O)O)OC)/C)C CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3C/C=C(\C)/CCC=C(C)C)O)O)OC)/C)C 3 TCMID_I_6626 itcm_i_35931 35932 rabdosichuanin c 49799011 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_9694 itcm_i_35933 35934 3-o-[β-d-xylopyranosyl(1→4)-β-d-glucopyra-nosyl(1→4)][α-l-rhamnopyranosyl(1→3)]-β-d-glucopyranosyl(1→3)-α-l-rhamnopyranos-yl(1→2)-α-l-arabinopyranosylhederagenin-28-o-β-d-glucopyranosyl(1→6)-β-d-glucopy-ranoside 49799273 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_22818 itcm_i_35934 35935 strophantojavoside 49799513 C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O)O 0 TCMID_I_20388 itcm_i_35935 35936 anticancersesquiterpene pmv70p691-136 49799780 C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_1440 itcm_i_35936 35937 heliangolide 17,18-dehydro-viguiepinin 49799800 CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C 0 TCMID_I_9291 itcm_i_35937 35938 desmethylagrimonolide 6-o-beta-d-glucopyranoside 49818115 C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC4=CC=C(C=C4)O C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC4=CC=C(C=C4)O 2 TCMID_I_26733 itcm_i_35938 35939 5,7-dihydroxy-2-propylchro-mone 7-o-beta-d-glucopyranoside 49818116 CCCC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CCCC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_26737 itcm_i_35939 35940 rhizobialide 49818210 CCCCCCC(=O)CCCCCCC[C@H]1CCC(=O)O1 CCCCCCC(=O)CCCCCCC[C@H]1CCC(=O)O1 0 TCMID_I_27612 itcm_i_35940 35941 4-methoxy-6-(11,12-methylenedioxy-14-methoxystyryl)-2-pyrone 49831389 COC1=CC=CC2=C1OC3=C2C4=C(C(=C3OC)OC)OCO4 COC1=CC=CC2=C1OC3=C2C4=C(C(=C3OC)OC)OCO4 3 TCMID_I_14012 itcm_i_35941 35942 (e)-1,7-bis(4-hydroxyphenyl)-6-hepten-3-one 49831652 C1=CC(=CC=C1CCC(=O)CC/C=C/C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCC(=O)CC/C=C/C2=CC=C(C=C2)O)O 2 TCMID_I_26335 itcm_i_35942 35943 (3s)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6e)-6-hepten-3-ol 49831709 C1=CC(=CC=C1/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=CC=C1/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_26340 | TCMID_I_26346 itcm_i_35943 35944 (3s)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol 49831805 C1=CC(=CC=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=CC=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_26339 itcm_i_35944 35945 (3r)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol 49831806 C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_26345 itcm_i_35945 35946 (3r)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6e)-6-hepten-3-ol 49831860 C1=CC=C(C=C1)/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O C1=CC=C(C=C1)/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O 2 TCMID_I_26344 itcm_i_35946 35947 (3s)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6e)-6-heptene 49831946 CC(=O)O[C@@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O CC(=O)O[C@@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_26337 itcm_i_35947 35948 (3r)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6e)-6-heptene 49831947 CC(=O)O[C@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O CC(=O)O[C@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_26343 itcm_i_35948 35949 (3s)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes 49831950 CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O 2 TCMID_I_26336 | TCMID_I_26342 itcm_i_35949 35950 13-hydroxyisobakuchiol 49836433 CC(=CCC[C@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C CC(=CCC[C@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C 1 TCMID_I_37906 itcm_i_35950 35951 (4r)-4-hydroxy-α-tetralone 49836756 C1CC(=O)C2=CC=CC=C2[C@@H]1O C1CC(=O)C2=CC=CC=C2[C@@H]1O 1 TCMID_I_10745 itcm_i_35951 35952 4,5,4',5'-tetrahydroxy-1:1'-biphthyl 49840109 CC1=C(C2=C(C(=O)C(=O)C=C2C(=C1C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(=O)CC5=CC=CC=C5)O)O)C(=O)CC6=CC=CC=C6)O CC1=C(C2=C(C(=O)C(=O)C=C2C(=C1C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(=O)CC5=CC=CC=C5)O)O)C(=O)CC6=CC=CC=C6)O 4 TCMID_I_21067 itcm_i_35952 35953 n-methoxylcarbonyl-nornuciferine 49840374 COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC 2 TCMID_I_13980 itcm_i_35953 35954 dihydroisoferulic acid 49844179 COC1=C(C=C(C=C1)CCC(=O)O)OS(=O)(=O)O COC1=C(C=C(C=C1)CCC(=O)O)OS(=O)(=O)O 1 TCMID_I_33130 itcm_i_35954 35955 perilloside e 49855080 COC1=C(C2=C(C=C1CC=C)OCO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C2=C(C=C1CC=C)OCO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_16921 itcm_i_35955 35956 3,5-dihydroxybenzoic,acid-o-glu 49859721 C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_28552 itcm_i_35956 35957 nimbinin 49863985 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C 1 TCMID_I_15593 itcm_i_35957 35958 spicatin 49864005 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(OC5)(C(C)(C)O)O)O)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(OC5)(C(C)(C)O)O)O)C)C 0 TCMID_I_20144 itcm_i_35958 35959 vaticanol c 49866362 C1=CC(=CC=C1[C@@H]2[C@H]3[C@@H](C4=C([C@@H]2C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)O[C@H]([C@@H]9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O C1=CC(=CC=C1[C@@H]2[C@H]3[C@@H](C4=C([C@@H]2C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)O[C@H]([C@@H]9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O 8 TCMID_I_22340 itcm_i_35959 35960 ursolic acid, 77-52-1 49867942 C[C@@H]1C[C@H](C2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1C[C@H](C2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT00055 TCMID_I_33131 itcm_i_35960 35961 4-hydroxybenzyl-o-β-d-glucopyranoside 49871127 C1=CC(=CC=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_9840 itcm_i_35961 35962 marmesine 49874704 CC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)O CC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)O 2 TCMID_I_31499 itcm_i_35962 35963 scholaricine 50900051 C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O 1 TCMID_I_35065 itcm_i_35963 35964 deapio platyconic acid a lactone 50900941 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@H]8[C@@H]([C@@]7(C(=O)O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@H]8[C@@H]([C@@]7(C(=O)O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_26273 itcm_i_35964 35965 p-coumaric acid glucosyl ester 50906376 C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O 1 TCMID_I_35464 itcm_i_35965 35966 1-o-(4-hydroxybenzoyl)-β-d-glucose 50906377 C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O 1 TCMID_I_9823 itcm_i_35966 35967 xylan 50909243 [C@H]1([C@H](O[C@H]([C@@H](C1O)O)O)O)O [C@H]1([C@H](O[C@H]([C@@H](C1O)O)O)O)O 0 SMIT01910 TCMID_I_23844 itcm_i_35967 35968 1-o-β-d-glucopyranosyl-2-(3-hydroxyphenyl)-ethanol 50939653 C1=CC(=CC(=C1)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC(=C1)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_8675 itcm_i_35968 35969 zanthpodocarpin A 50941633 COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)[C@H]4[C@@H](C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)[C@@H]7[C@@H]8CO[C@H]([C@@H]8CO7)C9=CC(=C(C=C9)O)OC)OC)O)OC COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)[C@H]4[C@@H](C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)[C@@H]7[C@@H]8CO[C@H]([C@@H]8CO7)C9=CC(=C(C=C9)O)OC)OC)O)OC 3 TCMID_I_40226 itcm_i_35969 35970 nimbolinin b 50987564 C/C=C(/C)\C(=O)O[C@@H]1[C@H]2C3[C@](CO2)(C(CC([C@@]3(C4[C@@]1(C5=C([C@@H](CC5OC(C4)O)C6=CC=CO6)C)C)C)OC(=O)C)OC(=O)C)C C/C=C(/C)\C(=O)O[C@@H]1[C@H]2C3[C@](CO2)(C(CC([C@@]3(C4[C@@]1(C5=C([C@@H](CC5OC(C4)O)C6=CC=CO6)C)C)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_15603 itcm_i_35970 35971 17-epiucleidil 50987801 CC1[C@@H]([C@@H]2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O CC1[C@@H]([C@@H]2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O 2 TCMID_I_6972 itcm_i_35971 35972 25(S)-5β-1β,3β-diol 1-O-β-D-xylopyranosyl-(1→2)-α-L-rhamnopyranoside 50993404 C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1 0 TCMID_I_41978 itcm_i_35972 35973 curcolide 50993975 CC1=C2C[C@H]3[C@](CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O)(C)O CC1=C2C[C@H]3[C@](CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O)(C)O 0 TCMID_I_26321 itcm_i_35973 35974 [3-O-β-D-glucopyranosyl(1→2)[β-D-glucopyranosyl(1→4)]-α-L-arabinopyranosyl hederagenin28-O-α-Lrhamnopyranosyl(1→4)-β-D-glucopyranosyl(1→6)-β-D-glucopyranosyl ester 51003438 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_39560 itcm_i_35974 35975 daechunine S27 51017057 CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)NC CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)NC 2 TCMID_I_34943 itcm_i_35975 35976 spiramine w 51028292 C[C@@]12CCCC34C1C(C(C56C3CC(CC5)[C@](C6)(C)O)OC4N7C2OCC7)O C[C@@]12CCCC34C1C(C(C56C3CC(CC5)[C@](C6)(C)O)OC4N7C2OCC7)O 0 TCMID_I_20179 itcm_i_35976 35977 licoricesaponine f3 51029151 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@@H]4CC[C@@]5(C(C4(C)C)CC[C@]6(C5CC=C7C6(CC[C@]8(C7C[C@]9(C[C@@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@@H]4CC[C@@]5(C(C4(C)C)CC[C@]6(C5CC=C7C6(CC[C@]8(C7C[C@]9(C[C@@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O 0 SMIT19301 TCMID_I_31435 itcm_i_35977 35978 Aquilarisin 51034837 COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 3 TCMID_I_33136 itcm_i_35978 35979 Aquilarixanthone 51034839 C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)O)O)O)O)O 3 TCMID_I_33137 itcm_i_35979 35980 28-O-α-L-rhamnopyranosyl-(1→2)-β-Dglucopyranosyl(1→6)-β-D-glucopyranoside 30-no arjunolic acid 51040902 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O 0 TCMID_I_39947 itcm_i_35980 35981 11-hydroxyguaia-4,6-diene 51041637 C[C@@H]1CCC(=CC2=C(CC[C@@H]12)C)C(C)(C)O C[C@@H]1CCC(=CC2=C(CC[C@@H]12)C)C(C)(C)O 0 TCMID_I_10153 itcm_i_35981 35982 phenethylalcohol 8-o-β-d-glucopyranosyl-(1→2)-β-d-glucopyranoside 51136362 C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_17068 itcm_i_35982 35983 agnucastoside b 51136440 CC(CC/C=C(\C)/C(=O)OC[C@@H]1C([C@@H](C([C@@H](O1)O[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=CO2)C(=O)O)O)O)O)CCO CC(CC/C=C(\C)/C(=O)OC[C@@H]1C([C@@H](C([C@@H](O1)O[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=CO2)C(=O)O)O)O)O)CCO 0 TCMID_I_751 itcm_i_35983 35984 angucycline 51340760 CC(=O)OCC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=NC=C4C3=O)CCCC5=O)O)OC(=O)C)OC(=O)C CC(=O)OCC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=NC=C4C3=O)CCCC5=O)O)OC(=O)C)OC(=O)C 2 TCMID_I_40006 itcm_i_35984 35985 tubeimoside Ⅰ 51346132 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@H]8[C@]7(COC(=O)CC(CC(=O)O[C@@H]9[C@H]([C@H](CO[C@H]9O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O8)CO)O)O)O)O)(C)O)C)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@H]8[C@]7(COC(=O)CC(CC(=O)O[C@@H]9[C@H]([C@H](CO[C@H]9O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O8)CO)O)O)O)O)(C)O)C)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O 0 TCMID_I_39085 | TCMID_I_39086 | TCMID_I_39087 | TCMID_I_39088 | TCMID_I_39089 | TCMID_I_22056 itcm_i_35985 35986 latifoliumol 51347013 C[C@H]1COC2=C1C=C3C=C[C@@H]4[C@](CCCC4(C)C)(CC3=C2O)O C[C@H]1COC2=C1C=C3C=C[C@@H]4[C@](CCCC4(C)C)(CC3=C2O)O 1 TCMID_I_39155 itcm_i_35986 35987 cis-Muurola-3,5-diene 51351708 C[C@@H]1CC[C@@H](C2=CC(=CC[C@@H]12)C)C(C)C C[C@@H]1CC[C@@H](C2=CC(=CC[C@@H]12)C)C(C)C 0 TCMID_I_42971 itcm_i_35987 35988 [10]-paradol 51352076 CCCCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_28199 itcm_i_35988 35989 lathyranoic,acid,a 51357883 C[C@H]1CC(=O)C(=C1)[C@H](C(=C)[C@@H](C[C@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)O)OC(=O)C3=CC=CC=C3)OC(=O)C C[C@H]1CC(=O)C(=C1)[C@H](C(=C)[C@@H](C[C@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)O)OC(=O)C3=CC=CC=C3)OC(=O)C 1 TCMID_I_28383 itcm_i_35989 35990 10β,15-Hydroxy-T-muurolol 51394521 CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C 0 TCMID_I_36263 MOL004708 itcm_i_35990 35991 4-hydroxy-4-methoxydalbergione 51394747 COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=C(C=C2)O COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=C(C=C2)O 1 TCMID_I_29185 itcm_i_35991 35992 quercetin-3-o-a-l-rhamnoside 51402820 C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_27438 itcm_i_35992 35993 denudatin,b 51423205 C[C@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC C[C@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 TCMID_I_29215 itcm_i_35993 35994 7-oxo-13beta-hydroxyabiet-8(14)-en-18-oic acid 51520233 CC(C)[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)O CC(C)[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)O 0 TCMID_I_30153 itcm_i_35994 35995 (3S,5R,6S,7E)-3,5,6-trihydroxy-７-megastigmen-9-one 51537162 CC(=O)/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O CC(=O)/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O 0 TCMID_I_41645 itcm_i_35995 35996 3-epi-betulinicacid acetate 51690441 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O 0 TCMID_I_6835 itcm_i_35996 35997 gardoside methyl ester 51692952 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_35183 itcm_i_35997 35998 myristargenol b 51694245 C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)[C@@H](C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_15194 itcm_i_35998 35999 arnicolode a 51694260 C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C 0 TCMID_I_30336 itcm_i_35999 36000 radermasinin 51694999 CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5[C@@H]6C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)CO6)(C)C)C CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5[C@@H]6C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)CO6)(C)C)C 0 TCMID_I_18507 itcm_i_36000 36001 12α-hydroxycoccinicacid 52325855 CC(C)C1=CC2=CC[C@H]3[C@@]([C@H]2C[C@@H]1O)(CCC[C@@]3(C)C(=O)O)C CC(C)C1=CC2=CC[C@H]3[C@@]([C@H]2C[C@@H]1O)(CCC[C@@]3(C)C(=O)O)C 0 TCMID_I_9927 | TCMID_I_34202 itcm_i_36001 36002 2, 3-dihydro-7-methoxy-2-(3-methoxy-4, 5-methylenedioxyphenyl)-3-methyl-5-(e)-propenyl-benzofuran 52326144 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C(=C3)OC)OCO4 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C(=C3)OC)OCO4 2 TCMID_I_27187 | TCMID_I_27188 itcm_i_36002 36003 melampomagnolide b 52918137 C[C@@]12CC/C=C(\CC[C@@H]3[C@@H]([C@H]1O2)OC(=O)C3=C)/CO C[C@@]12CC/C=C(\CC[C@@H]3[C@@H]([C@H]1O2)OC(=O)C3=C)/CO 0 TCMID_I_13648 itcm_i_36003 36004 yuanhuapin 104901-03-3 52918477 C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)C C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)C 1 SMIT00372 TCMID_I_22916 itcm_i_36004 36005 jurubine 52931419 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TCMID_I_26287 itcm_i_36036 36037 kamebacetal a 53322744 CC1(CC[C@@H]([C@]23[C@@H]1C[C@@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)OC3OC)O)C CC1(CC[C@@H]([C@]23[C@@H]1C[C@@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)OC3OC)O)C 0 TCMID_I_12117 itcm_i_36037 36038 zhankuicacid b 53323940 C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O 0 TCMID_I_22975 itcm_i_36038 36039 5,7,2'-trihydroxy-8-methoxyflavone 2'-o-β-d-glucopyranoside 53324084 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 TCMID_I_21762 | TCMID_I_21763 | TCMID_I_36365 itcm_i_36039 36040 inflexarabdonin d 53324240 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CN1C2=CC3=CC=CC=C3C4=C2C(=C(C(=C4OC)OC)N)C(=O)C1=O CN1C2=CC3=CC=CC=C3C4=C2C(=C(C(=C4OC)OC)N)C(=O)C1=O 3 TCMID_I_35601 | TCMID_I_35602 itcm_i_36044 36045 demethoxy-cochinchinone d 53355017 CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C 1 TCMID_I_5043 itcm_i_36045 36046 3-(2-carboxyphenyl)-4(3h)-quizolinone 53356218 C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)C3=CC=C(C=C3)O C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)C3=CC=C(C=C3)O 3 TCMID_I_28416 itcm_i_36046 36047 Erythro-buddlenol C 53356315 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O)OC COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O)OC 3 TCMID_I_34048 itcm_i_36047 36048 macranthoside,b 53360592 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)O)O)O)O)O)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)O)O)O)O)O)O)O)O)O 0 TCMID_I_29173 itcm_i_36048 36049 ent-1α,14α-diacetoxy-7β-hydroxykaur-16-en-15-one 53385862 CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@@H](C3([C@@H](C2)O)C(=O)C4=C)OC(=O)C)C)(C)C CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@@H](C3([C@@H](C2)O)C(=O)C4=C)OC(=O)C)C)(C)C 0 TCMID_I_5305 itcm_i_36049 36050 incensole,acetate 53386731 C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C C/C/1=C\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C 0 TCMID_I_29295 itcm_i_36050 36051 1,5-epoxy-3-hydroxy-1-(3-methoxy-4,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-heptane 53387512 COC1=CC(=CC(=C1O)O)CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)O COC1=CC(=CC(=C1O)O)CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)O 2 TCMID_I_29517 itcm_i_36051 36052 delphinidin 3-o-beta-d-(6-(e)-p-coumaryl)galactopyranoside 53390699 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O 4 TCMID_I_30851 itcm_i_36052 36053 ceramide 53395949 CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_23813 itcm_i_36053 36054 4-methoxy-6-(11,12-methylenedioxystyryl)-2-pyrone 53398720 COC1=CC(=O)OC(=C1)C=CC2=CC3=C(C=C2)OCO3 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C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N 2 TCMID_I_22337 itcm_i_36067 36068 withanolide 53477765 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5C6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5C6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C 0 TCMID_I_23019 itcm_i_36068 36069 phosphatidylinositol 97281-52-2 53477912 C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O 0 SMIT00265 TCMID_I_25184 itcm_i_36069 36070 sphingomyelin 53481366 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O 0 TCMID_I_20139 itcm_i_36070 36071 PGG 53481591 CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@H]([C@H]1CCCCCCC(=O)O)OO2)OO CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@H]([C@H]1CCCCCCC(=O)O)OO2)OO 0 TCMID_I_43194 itcm_i_36071 36072 lecithin 8002-43-5 53481775 CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 0 SMIT00478 TCMID_I_25011 itcm_i_36072 36073 (+)-isolariciresinol 3a-o-beta-d-glucopyranoside 53483794 COC1=C(C=C2[C@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O COC1=C(C=C2[C@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O 2 TCMID_I_26656 itcm_i_36073 36074 epimedin a 53486399 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O 3 SMIT15265 TCMID_I_6958 itcm_i_36074 36075 3,7-dihydroxychroman-4-one 53493060 C1[C@@H](C(=O)C2=C(O1)C=C(C=C2)O)O C1[C@@H](C(=O)C2=C(O1)C=C(C=C2)O)O 1 TCMID_I_42618 itcm_i_36075 36076 9alpha,13alpha-dihydroxylisopropylidenylisatisine,a 53494062 CC1(O[C@@H]2[C@H](O[C@@H]3[C@@]2(O1)C(=O)N4[C@@]3(C(=O)C5=CC=CC=C54)C6=CNC7=CC=CC=C76)CO)C CC1(O[C@@H]2[C@H](O[C@@H]3[C@@]2(O1)C(=O)N4[C@@]3(C(=O)C5=CC=CC=C54)C6=CNC7=CC=CC=C76)CO)C 3 TCMID_I_29933 itcm_i_36076 36077 (2R,3 R)-6［1-(4'-hydroxy-3'-methoxyphenyl)prop-2en-1-yl］-pinobanksin-3-acetate 53495003 CC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C(C=C)C3=CC(=C(C=C3)O)OC)O)C4=CC=CC=C4 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itcm_i_36082 36083 3,3',5,5',7-pentahydroxyflavanone 53708475 C1=CC(=C(C=C1C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O)O)O 2 TCMID_I_42006 itcm_i_36083 36084 chlorosesamone 53736481 CC(=CCC1=C(C2=C(C(=O)C=CC2=O)C(=C1Cl)O)O)C CC(=CCC1=C(C2=C(C(=O)C=CC2=O)C(=C1Cl)O)O)C 1 TCMID_I_3572 itcm_i_36084 36085 6-hydroxy-7-methoxyxanthone 53873221 COC1=CC2=C(C=C1)OC3=C(C2=O)C=CC=C3O COC1=CC2=C(C=C1)OC3=C(C2=O)C=CC=C3O 3 TCMID_I_10462 itcm_i_36085 36086 3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxy-benzoicacid 53916954 CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C 1 TCMID_I_6382 itcm_i_36086 36087 (22e,24r)-stigmasta-1,4-dien-3-one 53954331 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C 0 TCMID_I_20332 itcm_i_36087 36088 1-feruloyl-beta-d-glucopyranoside 53978589 COC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_26500 itcm_i_36088 36089 linolenic,acid 54008550 CC=CCCC=CCC=CCCCCCCCC(=O)O CC=CCCC=CCC=CCCCCCCCC(=O)O 0 TCMID_I_28875 itcm_i_36089 36090 2-(1,4-dihydroxycyclohexanyl)-aceticacid 54033324 C1CC(CCC1O)(CC(=O)O)O C1CC(CCC1O)(CC(=O)O)O 0 TCMID_I_5799 itcm_i_36090 36091 octagalloylglucose 54085664 C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)([C@](CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)([C@](CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 8 TCMID_I_27330 itcm_i_36091 36092 2- octenol 54110740 CC(CCCC(=CCO)C)COCC1=CC=CC=C1 CC(CCCC(=CCO)C)COCC1=CC=CC=C1 1 TCMID_I_33301 itcm_i_36092 36093 3-methoxy-4-hydroxyphenol 54239997 COC1=NC(=C2C=CC(=O)C=C2O)NC(=C3C=CC(=O)C=C3O)N1 COC1=NC(=C2C=CC(=O)C=C2O)NC(=C3C=CC(=O)C=C3O)N1 0 TCMID_I_40185 itcm_i_36093 36094 1,2- diisopropenylcyclobutane 54280161 CC(=C)[C@@H]1CC[C@H]1C(=C)C CC(=C)[C@@H]1CC[C@H]1C(=C)C 0 TCMID_I_41144 itcm_i_36094 36095 10,13-Octadecadienoic acid 54284936 CCCCC=CCC=CCCCCCCCCC(=O)O CCCCC=CCC=CCCCCCCCCC(=O)O 0 TCMID_I_41145 | TCMID_I_41146 itcm_i_36095 36096 (1s,4r,6s)-6-hydroxycamphor beta-d-glucopyranoside 54461495 C[C@@]12[C@H](C[C@@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@]12[C@H](C[C@@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_26947 itcm_i_36096 36097 (1r,4s,6s)-6-hydroxycamphor β-d-glucopyrano-side 54461496 C[C@@]12[C@@H](C[C@@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@]12[C@@H](C[C@@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_9880 itcm_i_36097 36098 2,4-dihydrophthalic anhydride 54556085 C1=CC=C(C=C1)C2=C(C3(C(=O)OC(=O)C3(C=C2)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 C1=CC=C(C=C1)C2=C(C3(C(=O)OC(=O)C3(C=C2)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6 4 TCMID_I_27373 itcm_i_36098 36099 1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)-xanthone 54557004 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C=C3C2=O)OC)O)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C=C3C2=O)OC)O)CC=C(C)C)O)C 3 TCMID_I_21752 itcm_i_36099 36100 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone 54577337 COC1=C(C=CC(=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O)O COC1=C(C=CC(=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O)O 2 TCMID_I_26770 itcm_i_36100 36101 (z)-6,8'7,3'-diligustilide 54582271 CCC/C=C/1\C2=C(C3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 CCC/C=C/1\C2=C(C3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 0 TCMID_I_25859 | TCMID_I_28045 itcm_i_36101 36102 (?)-gynuraone 54582272 C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O 1 TCMID_I_9122 itcm_i_36102 36103 trigofoenoside e 1 54582391 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC 0 TCMID_I_21638 itcm_i_36103 36104 trigofoenoside e 54583376 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O 0 TCMID_I_21637 itcm_i_36104 36105 salsoline a 54597686 C1CC(=O)N2[C@H]1C3=CC(=C(C=C3CC2)O)O C1CC(=O)N2[C@H]1C3=CC(=C(C=C3CC2)O)O 1 TCMID_I_19182 | TCMID_I_28571 itcm_i_36105 36106 8,9-epoxy-ferutinin 54597866 CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)O)C CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)O)C 1 TCMID_I_7097 itcm_i_36106 36107 mexolide 54598332 CC1=CC(C(CC1)(C)/C=C\C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC CC1=CC(C(CC1)(C)/C=C\C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC 4 TCMID_I_14816 itcm_i_36107 36108 acanthoglabrolide 54598650 C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2 0 TCMID_I_78 itcm_i_36108 36109 (+)-dehydrobruceantinol 54604632 CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC 0 TCMID_I_33304 itcm_i_36109 36110 cumicacid 54605006 CC(C)C1=CC=C(C=C1)C(=O)O.[Cu+2] CC(C)C1=CC=C(C=C1)C(=O)O.[Cu+2] 1 TCMID_I_4355 itcm_i_36110 36111 4-(2,6,6- trimethyl-1- cyclohexen-1- yl)-3- buten-2- on 54606571 CC1=CCCC(C1/C=C\C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])\C)(C)C CC1=CCCC(C1/C=C\C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])\C)(C)C 1 TCMID_I_42888 itcm_i_36111 36112 flavacin 54607961 CC\1=NN(C(=O)/C1=N/NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O.[+] CC\1=NN(C(=O)/C1=N/NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O.[+] 2 TCMID_I_39095 itcm_i_36112 36113 Aquilarin A 54608266 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=C\C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=C\C1=CC(=C(C=C1)O)OC 1 TCMID_I_33307 itcm_i_36113 36114 6β-hydroxyhuperzine a 54608822 C/C=C/1\[C@H]2C=C(C[C@]1(C3=C([C@@H]2O)NC(=O)C=C3)N)C C/C=C/1\[C@H]2C=C(C[C@]1(C3=C([C@@H]2O)NC(=O)C=C3)N)C 1 TCMID_I_10169 itcm_i_36114 36115 sarcovagine c 54612864 C/C=C(\C)/C(=O)N[C@H]1CC[C@]2(C([C@H]1OC(=O)C)CCC3C2CC[C@]4(C3CC[C@@H]4C(C)N(C)C)C)C C/C=C(\C)/C(=O)N[C@H]1CC[C@]2(C([C@H]1OC(=O)C)CCC3C2CC[C@]4(C3CC[C@@H]4C(C)N(C)C)C)C 0 TCMID_I_19349 itcm_i_36115 36116 5α,9α-epidioxy-8α,14α-epoxy-(22e)-ergosta-6,22-dien-3β-ol 54669896 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]23[C@@]1(CC[C@@]45[C@@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]23[C@@]1(CC[C@@]45[C@@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C 0 TCMID_I_6897 itcm_i_36116 36117 (2R,3S)-pterosin C 54672170 C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOS(=O)(=O)O)C)O C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOS(=O)(=O)O)C)O 1 TCMID_I_41784 itcm_i_36117 36118 dicoumarin 54676038 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O 4 SMIT15044 TCMID_I_5439 itcm_i_36118 36119 scandenin 54676535 CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C 3 TCMID_I_19435 itcm_i_36119 36120 Coumarins 54678486 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O 3 TCMID_I_34666 itcm_i_36120 36121 pyridomacrolidin 54678908 CCC(CO)/C=C(\C)/C=C/C(=O)C1=C(C(=C2C3C(C(CC(=O)OC(CCC3=O)C)O)ON2C1=O)C4=CC=C(C=C4)O)O CCC(CO)/C=C(\C)/C=C/C(=O)C1=C(C(=C2C3C(C(CC(=O)OC(CCC3=O)C)O)ON2C1=O)C4=CC=C(C=C4)O)O 2 TCMID_I_27675 itcm_i_36121 36122 hispidine 54685921 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O 2 TCMID_I_9561 | TCMID_I_9560 itcm_i_36122 36123 vulpinicacid 54690323 COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3 COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3 2 TCMID_I_22609 | TCMID_I_32223 itcm_i_36123 36124 chaetoquadrin f 54697862 CC1=C(C=C(OC1=O)C[C@H](C)O)O CC1=C(C=C(OC1=O)C[C@H](C)O)O 1 TCMID_I_3445 itcm_i_36124 36125 dianoside,c 54702793 C[C@H]1[C@H]2[C@H]([C@H]3CC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C(=C(C(=C4O)N)Cl)N(C)C)O)O)O)C(=O)N)O C[C@H]1[C@H]2[C@H]([C@H]3CC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C(=C(C(=C4O)N)Cl)N(C)C)O)O)O)C(=O)N)O 1 TCMID_I_28106 itcm_i_36125 36126 tenellin 54704235 CCC(C)/C=C(\C)/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O CCC(C)/C=C(\C)/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O 2 TCMID_I_20916 itcm_i_36126 36127 precatorine 36675-57-7 54704420 C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O 2 SMIT00711 TCMID_I_17758 itcm_i_36127 36128 2-o-(bata-d-glucopyranosyl)ascorbic acid 54706833 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O 0 TCMID_I_27287 itcm_i_36128 36129 gerberinol i 54714260 CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O 4 SMIT15525 TCMID_I_8332 itcm_i_36129 36130 uclefoline 54714261 CC1C(=C2C(=CO1)C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O CC1C(=C2C(=CO1)C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O 3 TCMID_I_15298 itcm_i_36130 36131 piloselloidal 54714263 CC(=CCC/C(=C/CC1=C(C2=C(C=CC=C2OC1=O)C=O)O)/C)C CC(=CCC/C(=C/CC1=C(C2=C(C=CC=C2OC1=O)C=O)O)/C)C 2 TCMID_I_17352 itcm_i_36131 36132 bassianin 54714264 CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O 2 TCMID_I_2161 | TCMID_I_23976 itcm_i_36132 36133 typhicacid 54716514 CCCCOC(=O)C1CC2=C(C=CC=C2/C(=C/C(=O)O)/O)C(=C1)C(=O)O CCCCOC(=O)C1CC2=C(C=CC=C2/C(=C/C(=O)O)/O)C(=C1)C(=O)O 1 TCMID_I_22141 itcm_i_36133 36134 10-hydroxy-4-o-methyl-2,11-diundecylgomphi-lactone 54716641 CCCCCCCCCCCC1=C(/C(=C\2/C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)/OC1=O)O CCCCCCCCCCCC1=C(/C(=C\2/C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)/OC1=O)O 1 TCMID_I_10484 itcm_i_36134 36135 fukanemarin b 54717251 CC1=COC(=C1)C/C(=C/C/C=C(\C)/C(C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O)/C CC1=COC(=C1)C/C(=C/C/C=C(\C)/C(C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O)/C 3 TCMID_I_7984 itcm_i_36135 36136 (3-hydroxy-5-oxo-4-phenyl-5h-furan-2-ylid-ene)-phenylaceticacid 6-hydroxy-1,7(11)-humuladienyl-10-yl ester 54719541 C[C@H]\1CCC(C(=C)CC[C@H](C(/C=C1)(C)C)OC(=O)/C(=C/2\C(=C(C(=O)O2)C3=CC=CC=C3)O)/C4=CC=CC=C4)O C[C@H]\1CCC(C(=C)CC[C@H](C(/C=C1)(C)C)OC(=O)/C(=C/2\C(=C(C(=O)O2)C3=CC=CC=C3)O)/C4=CC=CC=C4)O 2 TCMID_I_10578 itcm_i_36136 36137 macropodumine B 54720047 C[C@@H]1C[N+]2=C3C[C@H]1C(=C4C(=C(C5=C4[C@@]3([C@@H](C2)CCC5=O)C)CCO)C(=O)OC)[O-] C[C@@H]1C[N+]2=C3C[C@H]1C(=C4C(=C(C5=C4[C@@]3([C@@H](C2)CCC5=O)C)CCO)C(=O)OC)[O-] 0 TCMID_I_36792 itcm_i_36137 36138 mussaendoside M 54728504 C[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O C[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O 1 TCMID_I_39932 itcm_i_36138 36139 phelligridin b 54729711 COC(=O)C1=C(C=C(OC1=O)/C=C/C2=CC(=C(C=C2)O)O)O COC(=O)C1=C(C=C(OC1=O)/C=C/C2=CC(=C(C=C2)O)O)O 2 TCMID_I_17046 itcm_i_36139 36140 7-deacetylcadensene 222404-07-1 54741159 CC1=C([C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C([C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 0 SMIT01201 TCMID_I_4733 itcm_i_36140 36141 7,9,10-deacetylbaccatin vi 54742989 CC1=C2[C@H]([C@@H]([C@@]3([C@H](CC4[C@](C3C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O CC1=C2[C@H]([C@@H]([C@@]3([C@H](CC4[C@](C3C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O 1 TCMID_I_4724 itcm_i_36141 36142 senkyunolide,a 54753664 CCCC[C@@H]1C2=C(C=CCC2)C(=O)O1 CCCC[C@@H]1C2=C(C=CCC2)C(=O)O1 0 TCMID_I_29827 MOL008252 itcm_i_36142 36143 papaverrubine c 54755142 CO[C@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O CO[C@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O 2 TCMID_I_16614 itcm_i_36143 36144 tetrahydrojusticidin B 54758663 COC1=C(C=C2C(C3C(CC2=C1)COC3=O)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C2C(C3C(CC2=C1)COC3=O)C4=CC5=C(C=C4)OCO5)OC 2 TCMID_I_35746 itcm_i_36144 36145 trans-4-hydroxymethylproline 55283728 C1[C@@H](CN[C@@H]1C(=O)O)CO C1[C@@H](CN[C@@H]1C(=O)O)CO 0 TCMID_I_10518 itcm_i_36145 36146 2β,3β-dihydroxynortropane 55299851 C1C[C@H]2[C@@H]([C@@H](C[C@@H]1N2)O)O C1C[C@H]2[C@@H]([C@@H](C[C@@H]1N2)O)O 0 TCMID_I_6052 | TCMID_I_27276 itcm_i_36146 36147 levulinicacid 55301886 CC(CC(=O)CCl)C(=O)O CC(CC(=O)CCl)C(=O)O 0 TCMID_I_12729 itcm_i_36147 36148 rhodomyrtosone B 56588580 CC(C)CC1C2=C(C(=C(C=C2O)O)C(=O)CC(C)C)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C CC(C)CC1C2=C(C(=C(C=C2O)O)C(=O)CC(C)C)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C 1 TCMID_I_38920 itcm_i_36148 36149 γ-cuparenol 56589566 C[C@]1(CCCC1(C)C)C2=CC=C(C=C2)CO C[C@]1(CCCC1(C)C)C2=CC=C(C=C2)CO 1 TCMID_I_4369 itcm_i_36149 36150 methylpiperate 56593267 C/C(=C\C=C\C1=CC2=C(C=C1)OCO2)/C(=O)[O-] C/C(=C\C=C\C1=CC2=C(C=C1)OCO2)/C(=O)[O-] 1 TCMID_I_26811 itcm_i_36150 36151 triterpenic acid 56600659 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(CO[C@H](O6)C7=CC=C(O7)CO)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(CO[C@H](O6)C7=CC=C(O7)CO)C)C)C(=O)O 1 TCMID_I_24408 itcm_i_36151 36152 teysmannicacid 56612721 CC(CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)OC)C(=O)O CC(CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)OC)C(=O)O 3 TCMID_I_21216 itcm_i_36152 36153 17-hydroxyhomodaphniphyllicacid 56632786 C[C@@H](CCCCCCCCCCCCCCCC(=O)O)O C[C@@H](CCCCCCCCCCCCCCCC(=O)O)O 0 TCMID_I_10165 itcm_i_36153 36154 2', 4-dihydroxy-4', 6 'dimethoxy chalcone 56636131 COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)O)O COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)O)O 2 TCMID_I_43350 itcm_i_36154 36155 4,4'-dihydroxy dibenzyl ether 56636919 CC(C)(C)C1=CC(=C(C=C1)O)COCC2=CC(=CC(=C2O)CO)C(C)(C)C CC(C)(C)C1=CC(=C(C=C1)O)COCC2=CC(=CC(=C2O)CO)C(C)(C)C 2 TCMID_I_24004 itcm_i_36155 36156 3-o-angeloylhamaudol 56643444 C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C 2 TCMID_I_1211 MOL011736 itcm_i_36156 36157 (Trans)-3,4,2', 4', 6'-pentahydroxybenzophenone chalcone-2'-O-β-D- glucopyranoside 56653872 C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O 3 TCMID_I_42672 itcm_i_36157 36158 dihydropseurata f 56657519 CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(=C)C4O)O)C)O CC(=O)OC1CC(C2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(=C)C4O)O)C)O 0 TCMID_I_5695 itcm_i_36158 36159 rubiarbonol g 56658413 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)OC(=O)C CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)OC(=O)C 0 TCMID_I_18999 itcm_i_36159 36160 taccalonolide T 56658581 C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)CC(C)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)CC(C)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_36699 itcm_i_36160 36161 Scabroside L 56666430 C[C@@H](CO)C1=C2[C@H]3C[C@@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O C[C@@H](CO)C1=C2[C@H]3C[C@@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)O)COC(=O)C4=CC=CC=C4)O 1 TCMID_I_36497 itcm_i_36161 36162 3β,22s-dihydroxy-tirucalla-7,24-dien-23-one 56666806 C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O 0 TCMID_I_6153 itcm_i_36162 36163 excisanin k 56671376 CC1(CCC(C2(C1CCC34C2CCC(C3O)C(=C)C4=O)C)O)CO CC1(CCC(C2(C1CCC34C2CCC(C3O)C(=C)C4=O)C)O)CO 0 TCMID_I_7683 itcm_i_36163 36164 (+)-lyoniresinol-2α-o-β-d-glucopyranoside 56671845 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_13243 | TCMID_I_31465 itcm_i_36164 36165 opposit-4(15)-ene-1β,11-diol 56672124 C[C@@]12CC[C@@H]([C@H]1C(=C)CC[C@H]2O)CC(C)(C)O C[C@@]12CC[C@@H]([C@H]1C(=C)CC[C@H]2O)CC(C)(C)O 0 TCMID_I_16146 itcm_i_36165 36166 longikaurin e 56673383 CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)C2=C CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)C2=C 0 TCMID_I_12955 itcm_i_36166 36167 quaternine 56674505 C/C=C\1/CN2C3CC1C(C45C3(NC6=CC(=C(C=C64)OC)OC)OC2C5)C(=O)OC C/C=C\1/CN2C3CC1C(C45C3(NC6=CC(=C(C=C64)OC)OC)OC2C5)C(=O)OC 1 TCMID_I_18288 itcm_i_36167 36168 (5r)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone 56675574 COC1=C(C=CC(=C1)CCC(=O)C[C@H](CCC2=CC(=C(C=C2)O)O)O)O COC1=C(C=CC(=C1)CCC(=O)C[C@H](CCC2=CC(=C(C=C2)O)O)O)O 2 TCMID_I_26789 itcm_i_36168 36169 Scabroside K 56676668 C[C@@H](CO)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)CO)C)C=O C[C@@H](CO)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)CO)C)C=O 0 TCMID_I_36489 itcm_i_36169 36170 ergosta-4,6,8(14),22,tetraen-3-one 56676695 C[C@H](/C=C/C(C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C C[C@H](/C=C/C(C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C 0 TCMID_I_25774 itcm_i_36170 36171 fibleucin 56678199 CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 1 TCMID_I_33326 itcm_i_36171 36172 5-acetoxyisogoniothalamin oxide 56683717 CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]2[C@H](O2)C3=CC=CC=C3 CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]2[C@H](O2)C3=CC=CC=C3 1 TCMID_I_241 | TCMID_I_3505 itcm_i_36172 36173 Glucosylvitexin 56776173 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 3 TCMID_I_43364 itcm_i_36173 36174 apaensin 56776189 CC(=C)C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O CC(=C)C(COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)O 3 TCMID_I_28473 itcm_i_36174 36175 2,4-dihydroxy-1,4-benzoxazin-3-one-2-o-β-d-glucopyranoside 56776260 C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 1 TCMID_I_5765 itcm_i_36175 36176 anticancer flavonoid pmv70p691-107 56776356 CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)CC(=O)C3=CC=CC=C3)OC)C 2 TCMID_I_1410 itcm_i_36176 36177 desoxo-rchinol-a 56835056 C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)O)C C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)O)C 0 TCMID_I_26562 itcm_i_36177 36178 29-hydroxydehydrotumulosic acid 56838283 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)C)O)C(=O)O 0 TCMID_I_35874 itcm_i_36178 36179 5-methoxy-trans-dihydrodehydrodiconiferylalcohol 56838440 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)CCCO COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)CCCO 2 TCMID_I_13900 itcm_i_36179 36180 glucoerysolin 56841026 CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] 0 TCMID_I_8595 itcm_i_36180 36181 epoxylathyrol 56841080 C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]([C@@]3(CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)CO3)O)O C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]([C@@]3(CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)CO3)O)O 0 TCMID_I_30438 itcm_i_36181 36182 penupogenin 56841085 C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O 1 TCMID_I_16886 itcm_i_36182 36183 antialloside 56841093 C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O 0 TCMID_I_1374 itcm_i_36183 36184 beauwalloside 56841099 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O 0 TCMID_I_2190 itcm_i_36184 36185 germacrene d 56841131 COC1=CC(=C(C=C1[C@H]2[C@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC)OC COC1=CC(=C(C=C1[C@H]2[C@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC)OC 2 TCMID_I_8343 itcm_i_36185 36186 hyptatic acid 56841146 C[C@@]12CC[C@@H]3[C@@](C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@](C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C 0 TCMID_I_33327 itcm_i_36186 36187 urogastrone 56841751 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N 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TCMID_I_23293 itcm_i_36187 36188 globoidn a 56841780 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C2=CC3=CC(=C(C(=C3C=C2)C4=CC(=C(C=C4)O)O)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C2=CC3=CC(=C(C(=C3C=C2)C4=CC(=C(C=C4)O)O)O)O)O)O 4 TCMID_I_8553 itcm_i_36188 36189 alkaloids 56841786 CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O 5 TCMID_I_24043 itcm_i_36189 36190 ferric oxide 56841934 O.O.O.[Fe].[Fe] O.O.O.[Fe].[Fe] 0 TCMID_I_23782 itcm_i_36190 36191 comp 56842161 CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C.CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C1CNP(=O)(OC1)N(CCCl)CCCl CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C.CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C1CNP(=O)(OC1)N(CCCl)CCCl 6 TCMID_I_41148 itcm_i_36191 36192 holothurin 56842186 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@@H](CO[C@H]4O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@H]7C6=C[C@@H]([C@@]89[C@]7(CC[C@@]8([C@](OC9=O)(C)[C@@H]1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[+] C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@@H](CO[C@H]4O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@H]7C6=C[C@@H]([C@@]89[C@]7(CC[C@@]8([C@](OC9=O)(C)[C@@H]1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[+] 0 TCMID_I_24026 itcm_i_36192 36193 16-epideacetylakuammiline 56842220 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(CO)C(=O)OC C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(CO)C(=O)OC 1 TCMID_I_6877 itcm_i_36193 36194 unsaturated fatty acid 56842240 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O 0 TCMID_I_35367 itcm_i_36194 36195 eurycolactone d 56842815 C[C@@H]1CC(=O)[C@]2(C1=CC(=O)[C@@]3([C@@H]2[C@H]([C@H]4C([C@@H]3C(=O)O4)C)O)C)C C[C@@H]1CC(=O)[C@]2(C1=CC(=O)[C@@]3([C@@H]2[C@H]([C@H]4C([C@@H]3C(=O)O4)C)O)C)C 0 TCMID_I_7641 itcm_i_36195 36196 (6S,7E,9R)-6,9-dihydroxy-4,7-megastigman-3-one-9-O-［α-L-arabinopyranosyl-(1→6)-(β-D-glucopyranoside］ 56925338 CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)(C)C CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)(C)C 0 TCMID_I_41998 itcm_i_36196 36197 piperitol-4-o-glucoside 56926073 COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_27407 itcm_i_36197 36198 taccalonolide AJ 56926890 C[C@H]1[C@H]2[C@@H]([C@@H]([C@@H]3[C@@]2([C@H]([C@H]([C@H]4[C@H]3[C@H](C(=O)[C@@H]5[C@@]4([C@H]([C@@H]6[C@H](C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)O)[C@]7([C@](C(=O)O[C@]78[C@H]1O8)(C)O)C 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C[C@H]1C2C(CC3[C@@]2(CCC4C3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1C2C(CC3[C@@]2(CCC4C3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_17964 itcm_i_36201 36202 saxitoxin 56947150 C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N 0 SMIT17618 TCMID_I_19416 itcm_i_36202 36203 Aesculioside G 56957743 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C 0 TCMID_I_38063 itcm_i_36203 36204 curcuminol f 56958773 CC(=O)O[C@H]1C=C[C@@H]([C@@]([C@@H]1OC(=O)C)(COC(=O)C2=CC=CC=C2)O)OC(=O)C CC(=O)O[C@H]1C=C[C@@H]([C@@]([C@@H]1OC(=O)C)(COC(=O)C2=CC=CC=C2)O)OC(=O)C 1 TCMID_I_26316 itcm_i_36204 36205 acetyl shengmanol xyloside 56962372 C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O 0 TCMID_I_513 itcm_i_36205 36206 centelloside D 56964357 C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O 0 TCMID_I_36623 itcm_i_36206 36207 1,3-trimethyl-1-cyclohexane 57176118 C[C@H]1CCCC(C1)(C)C C[C@H]1CCCC(C1)(C)C 0 TCMID_I_43288 itcm_i_36207 36208 sugebiol 57177907 C1=CC2=C(C=C1O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C(=C2O)O C1=CC2=C(C=C1O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C(=C2O)O 2 TCMID_I_29801 itcm_i_36208 36209 welensalifactor f1 57182796 C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2C4=COC=C4)CCC5[C@@]3(C(CC(C5)SCCCN)OC(=O)C(=O)OC6CC(CC7[C@]6([C@@H]8CC[C@]9([C@H]([C@@H]8CC7)CCC9C1=COC=C1)C)C)SCCCN)C C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2C4=COC=C4)CCC5[C@@]3(C(CC(C5)SCCCN)OC(=O)C(=O)OC6CC(CC7[C@]6([C@@H]8CC[C@]9([C@H]([C@@H]8CC7)CCC9C1=COC=C1)C)C)SCCCN)C 2 TCMID_I_22642 itcm_i_36209 36210 leonoside F 57325811 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 1 TCMID_I_38613 itcm_i_36210 36211 Isorhmnetin 3-o-β-D- glucuronide 57331044 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 3 TCMID_I_35554 itcm_i_36211 36212 anticancer flavonoid pmv70p691-013 57333040 CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)O)C 2 TCMID_I_1397 itcm_i_36212 36213 (1r,2r)-p-menth-3-ene-1,2-diol 2-o-β-d-gluco-pyranoside 57340434 CC(C)C1=C[C@@H]([C@@](CC1)(C)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O CC(C)C1=C[C@@H]([C@@](CC1)(C)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O 0 TCMID_I_13748 itcm_i_36213 36214 lycojaponicuminol E 57342090 C[C@H]1CC2=C(C(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1)O C[C@H]1CC2=C(C(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1)O 0 TCMID_I_38606 itcm_i_36214 36215 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2h-2,4-methanophthalene 57342421 C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3(CCC(O3)C(C)(C(=O)OC)O)C)O)(CCCC2(C)C)C C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3(CCC(O3)C(C)(C(=O)OC)O)C)O)(CCCC2(C)C)C 0 TCMID_I_31098 itcm_i_36215 36216 2-o-(e)-caffeoyl-1-o-p-(e)-coumaroyl-β-d-glu-copyranose 57343473 CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(OC)O[C@H]4C[C@@H](O[C@@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N8C=CC(=NC8=O)NC(=O)C9=CC=CC=C9)O CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(OC)O[C@H]4C[C@@H](O[C@@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N8C=CC(=NC8=O)NC(=O)C9=CC=CC=C9)O 7 TCMID_I_2895 itcm_i_36216 36217 12-o-palmitoyl-16-hydroxyphorbol 57345613 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@@]4(C)CO)OC(=O)C)O)C CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@@]4(C)CO)OC(=O)C)O)C 0 TCMID_I_25380 itcm_i_36217 36218 anwuweizonicacid 57346926 CC(CCC=C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_1468 itcm_i_36218 36219 1,4-thiazane-3-carboxylicacid s-oxide 57357861 C1C[S@@](=O)C[C@@H](N1)C(=O)O C1C[S@@](=O)C[C@@H](N1)C(=O)O 0 TCMID_I_21314 itcm_i_36219 36220 isoaloeresin a 57370126 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O 3 TCMID_I_11201 itcm_i_36220 36221 isocucurbitacin D 57384018 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O 0 TCMID_I_34017 itcm_i_36221 36222 querceitin-3-O-α-L-rhamnoside-(1→6)-β-D-galactopyrannoside 57390614 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_36369 itcm_i_36222 36223 3-deoxysappanone,b 57391100 C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC=C(C=C3)O)O C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC=C(C=C3)O)O 2 TCMID_I_29693 itcm_i_36223 36224 1β,4β-dihydroxyeudesman-11-ene 57391671 CC(=C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C CC(=C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C 0 TCMID_I_5888 | TCMID_I_42740 itcm_i_36224 36225 3-o-[β-d-xylopyranosyl(1→4)-β-d-glucopyranosyl(1→4)][α-l-rhamnopyranosyl(1→3)]-β-d-glucopyranosyl(1→3)-α-l-rhamnopyranosyl(1→2)-α-l-arabinopyranosylhederagenin 57393816 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_22815 itcm_i_36225 36226 berchemol-4'-o-β-d-glucoside 57393825 COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_2305 itcm_i_36226 36227 methyl ganoderete d 57395022 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OC CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OC 0 TCMID_I_37147 | TCMID_I_37150 itcm_i_36227 36228 sinenoside 57395552 COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_19910 itcm_i_36228 36229 biochanin a-7-o-[β-d-apiofuranosyl-(1→5)-β-d-apiofuranosyl-(1→6)-β-d-glucopyranoside] 57396079 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O 3 TCMID_I_2385 itcm_i_36229 36230 Methyl ganoderate C2 57398539 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 TCMID_I_37162 itcm_i_36230 36231 kaempferol-3-o-α-l-rhamnosyl(1→2)-β-d-xyloside 57401109 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_12086 | TCMID_I_12087 itcm_i_36231 36232 parviflorol 57402416 C1=CC(=CC=C1[C@@H]2[C@@H](C3=C(C(=CC(=C3)O)O)C(=O)C4=C2C(=CC(=C4)O)O)O)O C1=CC(=CC=C1[C@@H]2[C@@H](C3=C(C(=CC(=C3)O)O)C(=O)C4=C2C(=CC(=C4)O)O)O)O 3 TCMID_I_16666 itcm_i_36232 36233 24,25-dihydroxydammar-20-en-3-one 57404333 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O 0 TCMID_I_41458 itcm_i_36233 36234 (2r,3r)-(+)-4',5,7-trimeth oxydihydroflavonol 57404335 COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3OC)OC)O COC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3OC)OC)O 2 TCMID_I_21893 itcm_i_36234 36235 cis-lilool,oxide 57500616 CC(C1CCC(O1)(C)C=C)O CC(C1CCC(O1)(C)C=C)O 0 TCMID_I_29065 itcm_i_36235 36236 kaempferol 3-o-(2''-α-rhamnopyranosyl)-β-glucuronopyranoside 57509403 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O)O 3 TCMID_I_12074 itcm_i_36236 36237 leucamenin c 57620352 [2H]N(C1=CC(=C(C=C1)[N+]#[C-])C(F)(F)F)C(=O)C(CC)(CS(=O)(=O)C2=C(C=C(C=C2)F)C)[O+]([2H])[2H] [2H]N(C1=CC(=C(C=C1)[N+]#[C-])C(F)(F)F)C(=O)C(CC)(CS(=O)(=O)C2=C(C=C(C=C2)F)C)[O+]([2H])[2H] 2 TCMID_I_12704 | TCMID_I_12705 itcm_i_36237 36238 asernestioside a 57679365 B(=O)C(=NCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)N(CCNC(=O)[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)CCNC(=O)[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)CN=BOCCCCCN(B(C)O)CCCN(B(C)O)C)CCCCN(B(C)O)CCCN(B(C)O)C B(=O)C(=NCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)N(CCNC(=O)[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)CCNC(=O)[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)CN=BOCCCCCN(B(C)O)CCCN(B(C)O)C)CCCCN(B(C)O)CCCN(B(C)O)C 0 TCMID_I_1851 itcm_i_36238 36239 speciogynine 57856495 CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC 2 TCMID_I_20123 itcm_i_36239 36240 liangshanin f 57902223 COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=CC=C(S5)/C=C(/C#N)\C(=O)O)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)C8=CC=C(S8)/C=C(/C(=O)O)\[N+]#[C-] COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=CC=C(S5)/C=C(/C#N)\C(=O)O)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)C8=CC=C(S8)/C=C(/C(=O)O)\[N+]#[C-] 8 TCMID_I_12738 itcm_i_36240 36241 20-hydroxyecdysone-2,3,acetonide 57988717 CC1(O[C@@H]2CC3C(=O)C=C4C(C3(C[C@@H]2O1)C)CCC5([C@]4(CCC5[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C CC1(O[C@@H]2CC3C(=O)C=C4C(C3(C[C@@H]2O1)C)CCC5([C@]4(CCC5[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C 0 TCMID_I_42190 itcm_i_36241 36242 valere-4,7(11)-diene 58067884 C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C 0 TCMID_I_26540 itcm_i_36242 36243 oregonin peracetate 58297792 [2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F [2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F 2 TCMID_I_16165 itcm_i_36243 36244 pariphyllin b 58359915 C1CCCC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@@H]3/C=C\CC1)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C7C=CC=CC7=NN56)C8=NC=CN=C8 C1CCCC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@@H]3/C=C\CC1)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C7C=CC=CC7=NN56)C8=NC=CN=C8 4 TCMID_I_16657 itcm_i_36244 36245 bryophollenone 58534698 CC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C CC(=CC[C@@H]1[C@@](O1)(C)C2C(C(CC[C@]23CO3)OC(=O)NC4(CCCC4)COC(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC)C 1 TCMID_I_2688 itcm_i_36245 36246 tramesanguin 58535247 C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C=O)N)C(=O)O C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C=O)N)C(=O)O 1 TCMID_I_21485 itcm_i_36246 36247 furanopinguisanol 58595144 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)[O-])C(=O)[O-])[C@@H](C)O C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)[O-])C(=O)[O-])[C@@H](C)O 1 TCMID_I_8021 itcm_i_36247 36248 lushanrubescensin b 58645075 CC(=O)O[C@H]1C[C@]2([C@@H]3[C@@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)OC(=O)C)O)C(=O)C4=C)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3[C@@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)OC(=O)C)O)C(=O)C4=C)O)C 0 TCMID_I_13110 itcm_i_36248 36249 Aquilarin B 58665378 [7B] [7B] 0 TCMID_I_34056 itcm_i_36249 36250 15β-methoxyfaciculatin 58726475 CC[C@]1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCC/C=C/C(=O)CF)CC3=CC(=CC=C3)F)C CC[C@]1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCC/C=C/C(=O)CF)CC3=CC(=CC=C3)F)C 1 TCMID_I_13919 itcm_i_36250 36251 bisaborosaol f 58993002 CC(C)C1=NC2=C(CC3=C(CC2)C=CC(=C3)NC(=O)NN4CCN(CC4)C)C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C5=CC=C(C=C5)F CC(C)C1=NC2=C(CC3=C(CC2)C=CC(=C3)NC(=O)NN4CCN(CC4)C)C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C5=CC=C(C=C5)F 3 TCMID_I_2423 itcm_i_36251 36252 cirenshenoside u 59045440 CC(=O)O[C@H]1[C@@H]([C@H](C(O[C@@H]1C(=O)OC)O)OC(=O)C)O.[Ac] CC(=O)O[C@H]1[C@@H]([C@H](C(O[C@@H]1C(=O)OC)O)OC(=O)C)O.[Ac] 0 TCMID_I_3739 itcm_i_36252 36253 butan-2-o-β-d-glucopyranoside 59059876 CCC(C)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)O)O CCC(C)O[C@@H]1C([C@H]([C@@H](C(O1)CO)O)O)O 0 TCMID_I_2778 itcm_i_36253 36254 6-c-methylringenin 59072631 CC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=C(C=C3)O)O CC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=C(C=C3)O)O 2 TCMID_I_14606 MOL012427 itcm_i_36254 36255 dehydrobrusatol 59087297 CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC 0 TCMID_I_28338 itcm_i_36255 36256 12,17-dihydroxylabda-13(e)-ene 59093030 CN(C)[C@H]1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C CN(C)[C@H]1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C(=O)O)N(C)C 1 TCMID_I_5943 itcm_i_36256 36257 7-hydroxyanhydropodorhizol 59260226 C[C@@H]1CC[C@@H]2[C@]34[C@H]1CC[C@@](O[C@H]3OC(C2(C)O)(C(F)(F)F)O)(OO4)C C[C@@H]1CC[C@@H]2[C@]34[C@H]1CC[C@@](O[C@H]3OC(C2(C)O)(C(F)(F)F)O)(OO4)C 0 TCMID_I_9788 itcm_i_36257 36258 (8e)-1,8-hepatadecadiene-4,6-diyene-3,10-diol 59356929 C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/CC3[C@](C[C@H](CC3(C)C)O)(C)O C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/CC3[C@](C[C@H](CC3(C)C)O)(C)O 0 TCMID_I_29515 itcm_i_36258 36259 rabdoside 1 59378849 C[C@H](CCCC(C)C)C1CC[C@@H]2C1(CCC3[C@H]2CC([C@@]45C3(CC[C@H]4C5)C)N=[N+]=[N-])C C[C@H](CCCC(C)C)C1CC[C@@H]2C1(CCC3[C@H]2CC([C@@]45C3(CC[C@H]4C5)C)N=[N+]=[N-])C 0 TCMID_I_18479 itcm_i_36259 36260 benzonic acid 59447444 C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O 1 TCMID_I_37817 itcm_i_36260 36261 doryphornine 59620302 CN1C=CC2=CC(=C(C=C2C1=O)O)OC CN1C=CC2=CC(=C(C=C2C1=O)O)OC 2 TCMID_I_6573 itcm_i_36261 36262 montalicin e 59746166 CC(=O)O[C@H]1CC[C@@]2(C3CCC4(C(C3CC=C2C1)C[C@H](C4=O)OC(=O)C)C)C CC(=O)O[C@H]1CC[C@@]2(C3CCC4(C(C3CC=C2C1)C[C@H](C4=O)OC(=O)C)C)C 0 TCMID_I_14932 itcm_i_36262 36263 5 beta-androstan-3,17-dione 59853547 C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C3CCC4=O)C C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C3CCC4=O)C 0 TCMID_I_30601 itcm_i_36263 36264 (S)- 3- ethyl- 4- methylpentanol 59911029 CC[C@@H](CCO)C(C)C CC[C@@H](CCO)C(C)C 0 TCMID_I_34872 itcm_i_36264 36265 yunganoside b1 59917540 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(CO)OC(=O)C)[C@@H]([C@@]3(CC(C(=C(C3(C)C)[C@H](C2=O)OC(=O)C)C)OC(=O)[C@@H]([C@H](C(C)C)NC(=O)C4=CC=CC=C4)O)O)OC(=O)C5=CC=CC=C5)C)O C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(CO)OC(=O)C)[C@@H]([C@@]3(CC(C(=C(C3(C)C)[C@H](C2=O)OC(=O)C)C)OC(=O)[C@@H]([C@H](C(C)C)NC(=O)C4=CC=CC=C4)O)O)OC(=O)C5=CC=CC=C5)C)O 2 TCMID_I_22925 itcm_i_36265 36266 maoecrystal l 59963427 CCCCC(C)C(=O)CC[C@H]1C(CC2C1CC(=O)O2)OC(=O)C3=CC=CC=C3 CCCCC(C)C(=O)CC[C@H]1C(CC2C1CC(=O)O2)OC(=O)C3=CC=CC=C3 1 TCMID_I_13526 itcm_i_36266 36267 6-hydroxyluteolin-7-o-glucoside 59991332 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O)O 3 TCMID_I_10354 itcm_i_36267 36268 6-hydroxyluteolin-7-diglucoside 59991336 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O 3 TCMID_I_10352 itcm_i_36268 36269 1(10)Z, 4Z- furan- dien-6-one 60024406 CC1=C/C(=C(/C2=CC=C(O2)/C(=C/3\C=C(C(=O)C(=C3)C)C(C)(C)C)/C4=CC=C(C=C4)Cl)\C5=CC=C(C=C5)Cl)/C=C(C1=O)C(C)(C)C CC1=C/C(=C(/C2=CC=C(O2)/C(=C/3\C=C(C(=O)C(=C3)C)C(C)(C)C)/C4=CC=C(C=C4)Cl)\C5=CC=C(C=C5)Cl)/C=C(C1=O)C(C)(C)C 3 TCMID_I_42319 itcm_i_36269 36270 6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran 60099133 CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)CO)O CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)CO)O 1 TCMID_I_416 itcm_i_36270 36271 lycojaponicumin A 60145017 C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O 0 TCMID_I_38593 itcm_i_36271 36272 lycojaponicumin C 60145172 CC1=CC(=O)[C@]23CC[C@H]4[C@@]2(CCCN4C)C(=O)C[C@@H]3C1 CC1=CC(=O)[C@]23CC[C@H]4[C@@]2(CCCN4C)C(=O)C[C@@H]3C1 0 TCMID_I_33353 itcm_i_36272 36273 2,(7z,10z)-bisabolatrien-13-ol 60147460 CC(=CC/C=C(/C)\C1CCC(=CC1)CO)C CC(=CC/C=C(/C)\C1CCC(=CC1)CO)C 0 TCMID_I_2409 itcm_i_36273 36274 globuxanthone 60148490 CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O 3 TCMID_I_8557 itcm_i_36274 36275 Jugphthalenoside A 60149145 C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O 4 TCMID_I_33354 itcm_i_36275 36276 Jugphthalenoside B 60149220 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O 4 TCMID_I_36398 itcm_i_36276 36277 Jugphthalenoside C 60149221 C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=C(C(=C(C=C6C(=O)O3)O)O)O C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=C(C(=C(C=C6C(=O)O3)O)O)O 5 TCMID_I_33355 itcm_i_36277 36278 griffipavixanthone 60151566 CC1=C[C@@H]2[C@@H]([C@H](C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C CC1=C[C@@H]2[C@@H]([C@H](C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C 6 TCMID_I_9002 itcm_i_36278 36279 indicanone 60153192 CC1=C2C[C@@H](CCC(=C2CC1=O)CO)C(=C)C CC1=C2C[C@@H](CCC(=C2CC1=O)CO)C(=C)C 0 TCMID_I_11015 itcm_i_36279 36280 16α,17-dihydroxy-ent-kauran-19-al 60155656 C[C@@]12CC[C@H](C([C@H]1CC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C)O C[C@@]12CC[C@H](C([C@H]1CC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C4)CO)(C)C)O 0 TCMID_I_5928 itcm_i_36280 36281 phthoquinone v 60166270 CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)OC)C CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)OC)C 1 TCMID_I_15252 itcm_i_36281 36282 23-o-acetylshengmanol-3-o-alpha-l-arabinopyranoside 60194788 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)OC(=O)C)O)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)OC(=O)C)O)O)C)O2)C(C)(C)O 0 TCMID_I_28891 itcm_i_36282 36283 (9R, 10R,7E)-6,9,10-trihydroxyoctadec-7-enoic acid 60195841 CCCCCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O CCCCCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCC(=O)O)O)O)O 0 TCMID_I_42465 itcm_i_36283 36284 2,5-epoxy-5,10-dihydroxy-6-angeloyloxy-9-(3-methylbutyryloxy)-germacran-8,12-olide 60198107 C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@](C[C@H]3C[C@@H]([C@@]1(O3)O)C)(C)O)OC(=O)CC(C)C)OC(=O)C2=C C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@](C[C@H]3C[C@@H]([C@@]1(O3)O)C)(C)O)OC(=O)CC(C)C)OC(=O)C2=C 0 TCMID_I_7075 itcm_i_36284 36285 altissimacouniarin D 60201874 CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1OC)OC)/C)C CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1OC)OC)/C)C 2 TCMID_I_34522 itcm_i_36285 36286 6,7-dimethoxy-coumarin-8-hydroxy 60201876 C[C@@H]([C@H]1[C@@H](O1)C=C(C)C)[C@H](COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)O C[C@@H]([C@H]1[C@@H](O1)C=C(C)C)[C@H](COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)O 2 TCMID_I_41945 itcm_i_36286 36287 terrestrin d 60201958 CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4 CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4 4 TCMID_I_20993 itcm_i_36287 36288 terrestrin b 60202116 CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC 3 TCMID_I_20991 itcm_i_36288 36289 mulberroside f 60208818 C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=C2)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=C2)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_27078 itcm_i_36289 36290 Solophenol A 66551634 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)/C)C 2 TCMID_I_35745 itcm_i_36290 36291 7,3-dihydroxy-5-methoxyisoflavone 66728338 COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O 3 TCMID_I_28491 itcm_i_36291 36292 (2r)-2-o-β-d-glucopyranosyl-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one 66840962 C1=CC=C2C(=C1)N(C(=O)C(O2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC=C2C(=C1)N(C(=O)C(O2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 1 TCMID_I_8665 itcm_i_36292 36293 3-o-β-d-glucopyranosyl-(1→2)-β-d-quinovo-pyranosyl quinovicacid 67199096 C1CN(C2=C1C(=CC(=C2)Cl)Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1CN(C2=C1C(=CC(=C2)Cl)Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_8713 itcm_i_36293 36294 3′, 3′-dihydroxy- 5-methoxybibenzyl 67233527 COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O COC1=CC(=CC(=C1)O)CCC2=C(C=CC(=C2CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O 4 TCMID_I_41958 | TCMID_I_2456 itcm_i_36294 36295 (2R,3 R)-3,7-dihydroxyflavanone 67392165 C1=CC=C(C=C1)[C@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O C1=CC=C(C=C1)[C@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O 2 TCMID_I_41729 itcm_i_36295 36296 bomyl acetate 67502223 CCOC(=O)CC1=C(SC(=C1)C(=O)C2=CC3=C(C=C2)C=C(N3CCCCN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6)Br CCOC(=O)CC1=C(SC(=C1)C(=O)C2=CC3=C(C=C2)C=C(N3CCCCN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6)Br 5 TCMID_I_39537 itcm_i_36296 36297 trigofoenoside f1 67739114 CCOC(CO[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC CCOC(CO[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC 1 TCMID_I_21640 itcm_i_36297 36298 ipomine a 67937868 C1=CC=C(C=C1)/C=C\C2=CC3=CC=CC=C3N2 C1=CC=C(C=C1)/C=C\C2=CC3=CC=CC=C3N2 3 TCMID_I_11128 itcm_i_36298 36299 physachenolide c 67957407 CN1[C@@H](CCC1)CCNS(=O)(=O)C2=CC3=C(C=C2)CCN(C3)CC4CCCCC4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O CN1[C@@H](CCC1)CCNS(=O)(=O)C2=CC3=C(C=C2)CCN(C3)CC4CCCCC4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O 1 TCMID_I_17220 itcm_i_36299 36300 oleanolic　acid 68003286 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O.O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O.O 0 TCMID_I_36418 itcm_i_36300 36301 epioritin-4α-ol-(6→6)-epioritin-4β-ol 68576544 COC1=CC=C(C=C1)[C@@]2([C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)O)N5C(=O)C6=CC=CC=C6C5=O)O COC1=CC=C(C=C1)[C@@]2([C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)O)N5C(=O)C6=CC=CC=C6C5=O)O 3 TCMID_I_6983 itcm_i_36301 36302 1-(4-hydroxyphenyl)-7-(3,,4-dihydroxyphenyl)-1,,6-heptadiene-3,,5-dione 68738786 C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O 2 TCMID_I_28043 itcm_i_36302 36303 [(2s,3r,4r)-4-(3,4,5-trimethoxybenzyl)-2-(3,4,5-trimethoxyphenyl)-tetrahydrofuran-3-yl]methyl(2z)-2-methylbut-2-en-oate 68743966 C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC(=C(C(=C3)OC)OC)OC C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC(=C(C(=C3)OC)OC)OC 2 TCMID_I_21882 itcm_i_36303 36304 1β,2α,3α,24-tetrahydroxyurs-12-en-28-oicacid 69049736 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_21155 itcm_i_36304 36305 acetylcholicacid 69225971 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)O)C 0 TCMID_I_350 itcm_i_36305 36306 olean-12-en-3 beta,22beta-diol 69569338 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]1CC(CC2)(C)C)C 0 TCMID_I_27069 itcm_i_36306 36307 2α,3β,23,24-tetra-hydroxyolean-12-en-28-oic acid 69569696 C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C 0 TCMID_I_42253 itcm_i_36307 36308 2alpha,3alpha,24-trihydroxyolean-12en-28oic,acid 69570248 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C 0 TCMID_I_29052 | TCMID_I_30240 itcm_i_36308 36309 3,5-di-o-(β-glucopyranosyl)cyanidin6''-o-4,6'''-o-1-cyclicmalate 69593265 C1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9 C1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)I)N2C3=CC(=C(C=C3C4=C5C(=C6C7=CC(=C(C=C7NC6=C42)F)F)C(=O)NC5=O)F)F)OCC8=CC=CC=C8)OCC9=CC=CC=C9 7 TCMID_I_5528 | TCMID_I_5529 itcm_i_36309 36310 2alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid 69624177 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_27143 itcm_i_36310 36311 1,4-di-o-acetylhygrophorone e14 69804045 CCCCCCCCCCCCCCC(=O)C1(C(C=CC1OC(=O)C)OC(=O)C)O CCCCCCCCCCCCCCC(=O)C1(C(C=CC1OC(=O)C)OC(=O)C)O 0 TCMID_I_5340 itcm_i_36311 36312 2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentanone 69805817 CCCCCCCCCCCCC(C1(C(C(CC1=O)OC)O)O)O CCCCCCCCCCCCC(C1(C(C(CC1=O)OC)O)O)O 0 TCMID_I_5919 itcm_i_36312 36313 1,4-di-o-acetylhygrophorone e10 69806706 CCCCCCCCCCC(=O)C1(C(C=CC1OC(=O)C)OC(=O)C)O CCCCCCCCCCC(=O)C1(C(C=CC1OC(=O)C)OC(=O)C)O 0 TCMID_I_5338 itcm_i_36313 36314 26-0-β-D-glucopyranosylfurostane-3(3β,26-diol-3-0-β-D-glucopyranoside 69812508 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_41984 itcm_i_36314 36315 ergosta-7,22-diene-3beta-yl palmitate 69888957 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CCC2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CCC2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C 0 TCMID_I_27725 itcm_i_36315 36316 tricin-7-o-neohesperidoside 69964214 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 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CC[C@H](C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N CC[C@H](C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N 3 TCMID_I_21914 itcm_i_36321 36322 10-hydroxy-9-methoxycanthin-6-one 70649326 COC1=C(C=C2C3=C4C(=NC=C3)C=CC(=O)N4C2=C1)O COC1=C(C=C2C3=C4C(=NC=C3)C=CC(=O)N4C2=C1)O 4 TCMID_I_10391 itcm_i_36322 36323 pm-2004-70-452-4 70669685 C[C@@H]1CC[C@@H](N1C(=O)N2C3CCC2CC(C3)(C(F)(F)F)O)CCC4=CC=C(C=C4)F C[C@@H]1CC[C@@H](N1C(=O)N2C3CCC2CC(C3)(C(F)(F)F)O)CCC4=CC=C(C=C4)F 1 TCMID_I_17562 itcm_i_36323 36324 a-copaene 70678558 CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C 0 TCMID_I_33536 itcm_i_36324 36325 capilliposide b 70680256 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CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\C)/C=C 0 TCMID_I_3264 itcm_i_36328 36329 hexanorcucurbitacin I 70681229 CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O 0 TCMID_I_33537 itcm_i_36329 36330 trans-n-feruloyloctopamine 70681748 COC1=C(C=C(C=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O COC1=C(C=C(C=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O 2 TCMID_I_29582 itcm_i_36330 36331 bunkanka saponins D 70682127 C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)COC(=O)C)O)C 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C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)O)O)O)O)O)C(C)C C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)O)O)O)O)O)C(C)C 2 TCMID_I_42815 itcm_i_36334 36335 dimethyl lithospermate 70688393 COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O 3 TCMID_I_6364 itcm_i_36335 36336 benzoyldeoxyaconitine 70690648 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC 1 TCMID_I_43391 | TCMID_I_15410 itcm_i_36336 36337 wanghzaozin a 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 0 TCMID_I_26266 itcm_i_36363 36364 stigmasterol-beta-d-glucoside 70699355 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C 0 TCMID_I_23887 | TCMID_I_33539 | TCMID_I_39625 itcm_i_36364 36365 17β-hydroxy-3,16-dioxo-28-norolean-12-ene 70865587 CC(C)(C)OC(=O)N[C@H](C1CC=CC=C1)C(=O)N2CCC[C@H]2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC(C)(C)C CC(C)(C)OC(=O)N[C@H](C1CC=CC=C1)C(=O)N2CCC[C@H]2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC(C)(C)C 4 TCMID_I_10056 itcm_i_36365 36366 neoglabrescin b triacetate 71168114 C[C@@H](CCCC(C)(C)O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C C[C@@H](CCCC(C)(C)O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C 0 TCMID_I_15391 itcm_i_36366 36367 nerifol 71224593 C[C@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O C[C@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O 0 TCMID_I_36682 itcm_i_36367 36368 (?)-isolariciresinol-3α-o-β-d-glucopyranoside 71262500 C[C@H]([C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@H]9CCCC9N8C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)NC(=O)OC)OC C[C@H]([C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)OC6=C(O5)C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@H]9CCCC9N8C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)NC(=O)OC)OC 4 TCMID_I_11477 itcm_i_36368 36369 vallesa-mine Nb-oxide 71307282 C/C=C\1/C[N+]2(CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC)[O-] C/C=C\1/C[N+]2(CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC)[O-] 2 TCMID_I_35072 itcm_i_36369 36370 benzyl 6'-o-galloyl-β-d-glucopyranoside 71307294 C1[C@H]([C@@H]([C@H](C(O1)OC2=CC(=C3CC(C(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H](C(O1)OC2=CC(=C3CC(C(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O)O 2 TCMID_I_2286 itcm_i_36370 36371 stigmasta-4, 25-dien-3-one 71307334 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=C)C 0 TCMID_I_41149 itcm_i_36371 36372 7,3′,4′-trihydroxy-3-benzyl-2H-chromene 71307370 C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_41150 itcm_i_36372 36373 24(r)-pseudoginsenoside f11 71307449 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 TCMID_I_27584 itcm_i_36373 36374 cycloisolongifol-5-ol 71308801 CC1(CCC([C@]23[C@@]14C2CC(C4)C3(C)C)O)C CC1(CCC([C@]23[C@@]14C2CC(C4)C3(C)C)O)C 0 TCMID_I_40311 itcm_i_36374 36375 withanoside iv 71312551 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO 0 TCMID_I_22692 itcm_i_36375 36376 formononetin-7-o-beta-d-glucuronide 71316927 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 3 TCMID_I_27566 itcm_i_36376 36377 Octadecadien-1-ol 71317672 CCCCCCCCCCCCCCC=CC=CO CCCCCCCCCCCCCCC=CC=CO 0 TCMID_I_36947 itcm_i_36377 36378 11-hydroxy-9-tridecenoicacid 71333828 CCC(C=CCCCCCCCC(=O)O)O CCC(C=CCCCCCCCC(=O)O)O 0 TCMID_I_10783 itcm_i_36378 36379 9,12-dihydroxy-15-nodecenoicacid 71333829 CCCC=CCCC(CCC(CCCCCCCC(=O)O)O)O CCCC=CCCC(CCC(CCCCCCCC(=O)O)O)O 0 TCMID_I_6046 itcm_i_36379 36380 7-methoxy-aristolochiacacid 71334750 COC1=CC2=CC(=C3C(=CC4=C(C3=C2C=C1OC)OCO4)C(=O)O)[N+](=O)[O-] COC1=CC2=CC(=C3C(=CC4=C(C3=C2C=C1OC)OCO4)C(=O)O)[N+](=O)[O-] 3 TCMID_I_13836 itcm_i_36380 36381 1- octen- 3- o 71334873 CCCCCC(C=C[Si](C)(C)C)O CCCCCC(C=C[Si](C)(C)C)O 0 TCMID_I_35523 itcm_i_36381 36382 Butanoic acid, 2-methyl-, 4-(1-propenyl)phenyl ester 71338793 CCC(C)C(=O)OC1=CC=C(C=C1)C=CC CCC(C)C(=O)OC1=CC=C(C=C1)C=CC 1 TCMID_I_17911 itcm_i_36382 36383 3,5,7,2',6'-pentahydroxy flavanonol 71339074 COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C(=C3)O)OC)O)O COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C(=C3)O)OC)O)O 3 TCMID_I_31764 itcm_i_36383 36384 2,3-epoxyplumbagin 71348507 CC12C(O1)C(=O)C3=C(C2=O)C=CC=C3O CC12C(O1)C(=O)C3=C(C2=O)C=CC=C3O 1 TCMID_I_7188 itcm_i_36384 36385 1,3,4-trimethyl-3-cyclohexene carbox-aldehyde 71351829 CC1=C(C[C@@](CC1)(C)C=O)C CC1=C(C[C@@](CC1)(C)C=O)C 0 TCMID_I_43035 itcm_i_36385 36386 (6S)-2-methyl-6-［(1R,5S)-(4-meth-ene-5-hydroxyl-2-cyclohexen)］-2-hepten-4-one 71354270 CC1=CCC(=CC1)[C@@H](C)CCC=C(C)C CC1=CCC(=CC1)[C@@H](C)CCC=C(C)C 0 TCMID_I_42043 itcm_i_36386 36387 sulfocostunolide A 71355856 C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O 0 TCMID_I_33544 itcm_i_36387 36388 norannuicacid 71355939 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C)[C@H]2O)C(=O)O C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C)[C@H]2O)C(=O)O 0 TCMID_I_15700 MOL007396 itcm_i_36388 36389 (e)-[4]-shogaol 71357126 CCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC CCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_29250 itcm_i_36389 36390 anticancer phenylphelone pmv70p691-130 71358480 COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC=C(C=C4)O)C1=O COC1=CC2=CC=CC3=C2C(=C(C=C3)C4=CC=C(C=C4)O)C1=O 3 TCMID_I_1435 itcm_i_36390 36391 decumbicacid 71360444 CCC[C@@H]1C(=C(C(=O)O1)C)C(=O)O CCC[C@@H]1C(=C(C(=O)O1)C)C(=O)O 0 TCMID_I_4860 itcm_i_36391 36392 nukagenin 71363102 C1=CC2=C(C=C1O)C(=CC(=O)N2)C(=O)O C1=CC2=C(C=C1O)C(=CC(=O)N2)C(=O)O 2 TCMID_I_15858 itcm_i_36392 36393 5α-stigmasta-22-en-3-one 71363430 CC[C@H](C=C[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C CC[C@H](C=C[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 TCMID_I_20338 itcm_i_36393 36394 olean-13(18)-en-3-acetate 71366961 CC(=O)O[C@H]1CC[C@]2([C@@H]3CCC4=C5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)(C)C)C CC(=O)O[C@H]1CC[C@]2([C@@H]3CCC4=C5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)(C)C)C 0 TCMID_I_16025 itcm_i_36394 36395 galanthindole 71369229 CN1C=CC2=C1C(=CC=C2)C3=CC4=C(C=C3CO)OCO4 CN1C=CC2=C1C(=CC=C2)C3=CC4=C(C=C3CO)OCO4 3 TCMID_I_8083 itcm_i_36395 36396 3-hydroxy-4'-methoxybibenzyl 71375357 COC1=CC=C(C=C1)CCC2=CC(=CC=C2)O COC1=CC=C(C=C1)CCC2=CC(=CC=C2)O 2 TCMID_I_10388 itcm_i_36396 36397 1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one 71391212 CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)OC)O CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)OC)O 1 TCMID_I_28928 itcm_i_36397 36398 1-dehydro-[6]-gingerol 71401862 CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC 1 TCMID_I_28543 itcm_i_36398 36399 cyclohexane,1-methyl-4-[5-methyl-1-methylene-4-hexenyl]- 71405979 CC1CCC(CC1)C(=C)CCC=C(C)C CC1CCC(CC1)C(=C)CCC=C(C)C 0 TCMID_I_41151 itcm_i_36399 36400 threo-3-chloro-1-(4-hydroxy-3-methoxyphenyl)-propane-1,2-diol 71415915 COC1=C(C=CC(=C1)[C@H]([C@@H](CCl)O)O)O COC1=C(C=CC(=C1)[C@H]([C@@H](CCl)O)O)O 1 TCMID_I_3559 itcm_i_36400 36401 cypritibetquinone b 71422615 COC1=CC(=O)C2=C3C=CC(=CC3=CC(=C2C1=O)OC)O COC1=CC(=O)C2=C3C=CC(=CC3=CC(=C2C1=O)OC)O 2 TCMID_I_4585 itcm_i_36401 36402 7,4'-dihydroxy-8-methoxyisoflavone 71428798 COC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O COC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O 3 TCMID_I_42000 itcm_i_36402 36403 3,4-O-isopropylidene shikimic acid 71430783 CC1(OC2C=C(CC(C2O1)O)C(=O)O)C CC1(OC2C=C(CC(C2O1)O)C(=O)O)C 0 TCMID_I_41152 itcm_i_36403 36404 quercetin-3-o-(6''-malonyl)-d-galactoside 71430793 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O 3 TCMID_I_18358 itcm_i_36404 36405 icariol a1 71435028 COC1=CC(=CC(=C1O)OC)C(=O)C(CO)OC2=C(C=C(C=C2)CCCO)OC COC1=CC(=CC(=C1O)OC)C(=O)C(CO)OC2=C(C=C(C=C2)CCCO)OC 2 TCMID_I_10939 itcm_i_36405 36406 paludosicacid 71435823 CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)O)CCC)O CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)O)CCC)O 2 TCMID_I_16560 itcm_i_36406 36407 trachyphyllin 71436449 CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C=CC(=O)O2)C CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C=CC(=O)O2)C 2 TCMID_I_21483 itcm_i_36407 36408 inophylloidicacid 71436710 CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC3CC(C3(C)C)C(=C)C)O CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC3CC(C3(C)C)C(=C)C)O 0 TCMID_I_11068 itcm_i_36408 36409 brasiliensicacid 71436711 CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O 0 TCMID_I_2590 itcm_i_36409 36410 dechrysan A 71441453 COC1=CC(=CC2=C1C3=C(C2=O)C=C(C=C3O)O)O COC1=CC(=CC2=C1C3=C(C2=O)C=C(C=C3O)O)O 2 TCMID_I_38672 | TCMID_I_42553 itcm_i_36410 36411 4-(3,4-dimethoxyphenyl)-but-1,3-diene 71444602 COC1=C(C=C(C=C1)C=CC=C)OC COC1=C(C=C(C=C1)C=CC=C)OC 1 TCMID_I_6276 itcm_i_36411 36412 pentadecadienoicacid 71446769 COC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCCCC=CC(=O)O)O COC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCCCC=CC(=O)O)O 0 TCMID_I_16815 itcm_i_36412 36413 biondinin d 71448950 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C\C3=CC=C(C=C3)O C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C\C3=CC=C(C=C3)O 1 TCMID_I_2390 itcm_i_36413 36414 4-O-methyloxypaeoniflorin 71450489 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC 1 TCMID_I_33547 itcm_i_36414 36415 ceanothenic acid 71451218 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C(=O)O)(CC[C@@H]5[C@@]4(C=CC5(C)C)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C(=O)O)(CC[C@@H]5[C@@]4(C=CC5(C)C)C)C)C(=O)O 0 TCMID_I_34924 itcm_i_36415 36416 2,4',6-trihydroxy-4-methoxybenzophenone-2-o-glucoside 71451475 COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)O)O COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)O)O 2 TCMID_I_21750 itcm_i_36416 36417 8-o-debenzoylpaeoniflorin 71452333 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 0 TCMID_I_4808 | TCMID_I_33548 itcm_i_36417 36418 morusignin j 71452951 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(C=CC(=C4O3)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(C=CC(=C4O3)O)O)C=CC(O2)(C)C)C 3 TCMID_I_14980 | TCMID_I_38380 itcm_i_36418 36419 Patriscabroside I 71453062 C[C@@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_36491 itcm_i_36419 36420 Plantagin 71453290 C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_34724 itcm_i_36420 36421 bullatine g 71456946 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C 0 TCMID_I_2742 | TCMID_I_20060 itcm_i_36421 36422 10-o-methylmacluraxanthone 71458306 CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C 3 TCMID_I_14564 itcm_i_36422 36423 rehmaglutosides 71458987 C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](CCCC4(C)C)(C)O)O C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](CCCC4(C)C)(C)O)O 0 TCMID_I_35181 itcm_i_36423 36424 7-oxo-ganoderic acid Z 71461154 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_37157 itcm_i_36424 36425 rubusin B 71461529 CO[C@H]1[C@H](C2=C(C3=CC=CC=C3O2)C(=O)[C@H]1OC)O CO[C@H]1[C@H](C2=C(C3=CC=CC=C3O2)C(=O)[C@H]1OC)O 2 TCMID_I_35881 itcm_i_36425 36426 29-hydroxypolyporenic,acid,c 71462892 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)CO)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)CO)C)C)C)O)C(=O)O 0 TCMID_I_30048 itcm_i_36426 36427 3′-deoxy-4-O-methylepisappanol 71463283 CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O CO[C@@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O 2 TCMID_I_38849 itcm_i_36427 36428 keratin 71464397 CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N 1 TCMID_I_24214 itcm_i_36428 36429 (23s)-17α,23-epoxy-29-hydroxy-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[o-β-d-glucopy-ranosyl-(1→2)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→2)-α-l-arabinopy-ranosyl-(1→6)-β-d-glucopyranosyl)oxy]-27-norlanost-8-ene-15,24-dione 71473328 CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C 0 TCMID_I_7136 itcm_i_36429 36430 engelheptanoxide A 71473345 COC1=C(C=CC(=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O)O COC1=C(C=CC(=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O)O 2 TCMID_I_33549 itcm_i_36430 36431 26-o-beta-d-glucopyranosyl-5alpha-furost-25(27)-ene-3beta,12beta,22,26-tetraol- 3-o-beta-d-glucopyranosyl(1-2)[beta-dglucopyranosyl(1-3)]-beta-d-glucopyranosyl(1-4)-beta-d-gal 71473704 C[C@H]1C2C(CC3[C@@]2([C@@H](CC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1C2C(CC3[C@@]2([C@@H](CC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_26517 | TCMID_I_42181 itcm_i_36431 36432 methyl(2e,6 e,10r)-10,11-dihydroxy-3,7,11-tri-methyl-2,6-dodecadienoate 71509917 C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@H](C(C)(C)O)O C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@H](C(C)(C)O)O 0 TCMID_I_14311 itcm_i_36432 36433 3,4-dihydro-4-(4'-hydroxyphenyl)-5,7-dihydroxycoumarin 71533499 C1[C@H](C2=C(C=C(C=C2OC1=O)O)O)C3=CC=C(C=C3)O C1[C@H](C2=C(C=C(C=C2OC1=O)O)O)C3=CC=C(C=C3)O 2 TCMID_I_41936 itcm_i_36433 36434 friedelan-1,3-dion-24-al 71567453 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC(=O)[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC(=O)[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)C)C 0 TCMID_I_7945 itcm_i_36434 36435 benzoylhypaconitine 71571448 CN1C[C@@]2(CC[C@@H]([C@]34C1[C@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4CC(C6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)COC CN1C[C@@]2(CC[C@@H]([C@]34C1[C@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4CC(C6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)COC 1 TCMID_I_41153 itcm_i_36435 36436 23-hydroxy betulinic acid 71571449 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O 0 TCMID_I_34470 itcm_i_36436 36437 aristololactam GI 71573773 C[C@H]1[C@@H](OC2=C(O1)C=C3C4=C2C5=CC=CC=C5C=C4NC3=O)C6=CC(=C(C(=C6)OC)O)OC C[C@H]1[C@@H](OC2=C(O1)C=C3C4=C2C5=CC=CC=C5C=C4NC3=O)C6=CC(=C(C(=C6)OC)O)OC 4 TCMID_I_35617 itcm_i_36437 36438 aristololactam GII 71573815 COC1=C(C2=C3C=C(C=CC3=CC4=C2C(=C1)C(=O)N4)O)O COC1=C(C2=C3C=C(C=CC3=CC4=C2C(=C1)C(=O)N4)O)O 3 TCMID_I_35618 itcm_i_36438 36439 ent-labda-13(16),14-diene-1β,8α,9β-triol 71578896 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(/CO)\[C@H](CO)O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(/CO)\[C@H](CO)O)(C)C 0 TCMID_I_12403 itcm_i_36439 36440 saikosaponin,d 71581504 C[C@@H]1C(C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC56[C@]4(CC([C@@]7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8[C@@H](C(C(C(O8)CO)O)O)O)O C[C@@H]1C(C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC56[C@]4(CC([C@@]7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8[C@@H](C(C(C(O8)CO)O)O)O)O 0 TCMID_I_29699 itcm_i_36440 36441 (3r)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one 71585044 CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O 2 TCMID_I_27273 itcm_i_36441 36442 24-ethylcholesta-5,22-dien-3β-ol palmiticacidester 71586794 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(C)/C=C/[C@@H](CC)C(C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(C)/C=C/[C@@H](CC)C(C)C)C)C 0 TCMID_I_7425 itcm_i_36442 36443 dl-armepavine 71586973 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC.Cl CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC.Cl 2 TCMID_I_33550 itcm_i_36443 36444 (+ )-isocorydine a-N-oxide 71587071 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-] C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-] 2 TCMID_I_35603 itcm_i_36444 36445 5,7-dihydroxy-8-methoxy-2-methyl-1,4-phthoquinone 71591493 CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)C(C)C)OC)O)C3=C(C4=CC(=O)C(=O)C(=C4C(=C3C)O)C(C)C)O 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CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)[C@H](C[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)O)C CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)[C@H](C[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)O)C 0 TCMID_I_1508 itcm_i_36448 36449 cherimolacyclopeptide e 71608845 CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4 CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CC=C(C=C3)O)CC4=CC=CC=C4 2 TCMID_I_3514 itcm_i_36449 36450 trans-p-coumaroyl alcohol1-o-β-d-glucopyranosyl(1→4)-α-l-rhamno-pyranosyl(1→3)-β-d-glucopyranoside 71664683 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C/C3=CC=C(C=C3)O)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C/C3=CC=C(C=C3)O)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 1 TCMID_I_4145 itcm_i_36450 36451 3,5,7-ttrihydroxylchromone 3-o-β-d-xylopyra-noside 71665541 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O 2 TCMID_I_22055 itcm_i_36451 36452 patientoside b 71681569 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)OC 2 TCMID_I_16703 itcm_i_36452 36453 pyrovellerolactone 71682840 CC1=CC2=C(C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O CC1=CC2=C(C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O 0 TCMID_I_18259 itcm_i_36453 36454 (2β,3β)-maslinicacid 71684595 C[C@@]12CCC3[C@@](C1CC=C4C2(CCC5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC([C@@H](C3(C)C)O)O)C C[C@@]12CCC3[C@@](C1CC=C4C2(CCC5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC([C@@H](C3(C)C)O)O)C 0 TCMID_I_13574 itcm_i_36454 36455 8-geranyl-7-hydroxycoumarin 71694409 CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C 2 TCMID_I_8319 itcm_i_36455 36456 anhuienoside d 71697453 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_1254 itcm_i_36456 36457 (3r),(4s)-4-hydroxylasiodiplodin 71713363 C[C@@H]1[C@H](CCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1)O C[C@@H]1[C@H](CCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1)O 1 TCMID_I_10314 itcm_i_36457 36458 (3S)-2',4'-dimethoxy-3,7-dihydroxyisoflavanone 71713958 COC1=CC(=C(C=C1)[C@]2(COC3=C(C2=O)C=CC(=C3)O)O)OC COC1=CC(=C(C=C1)[C@]2(COC3=C(C2=O)C=CC(=C3)O)O)OC 2 TCMID_I_42062 itcm_i_36458 36459 (3S)-2',4',5'-trimethoxy-7-hydroxyisoflavanone 71713959 COC1=CC(=C(C=C1[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)OC COC1=CC(=C(C=C1[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)OC 2 TCMID_I_42060 itcm_i_36459 36460 24-methylene cycloartan-3β,21-diol 71716352 CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_14344 itcm_i_36460 36461 madolin u 71717615 CC(=C)[C@H]1CCC(=C)[C@H](CCC2=C[C@H]1OC2=O)O CC(=C)[C@H]1CCC(=C)[C@H](CCC2=C[C@H]1OC2=O)O 0 TCMID_I_13339 itcm_i_36461 36462 20(s)-dammar-25(26)-ene-3β,6α,12β,20-tetrol 71718556 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8α-hydroxyabda-13(16),14-dien-19-yl-(e)-4-hydroxy-3-methoxycinmate 71725858 C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C\C3=CC(=C(C=C3)O)OC C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C\C3=CC(=C(C=C3)O)OC 1 TCMID_I_10300 itcm_i_36471 36472 ringenin 7-o-(6''-o-galloyl)-glucoside 71728355 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O 3 TCMID_I_15273 | TCMID_I_39964 itcm_i_36472 36473 α-l-rhamnopyranosyl-(1→4)-β-d-glucopyra-nosyl-(1→6)-β-d-glucopyranosyl-(1→6)-β-d-glucopyranosyloleate-3-α-l-arabinofuranosyl(1→4)-methyl-(β-d-glucuronopyranoside)urote 71730680 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3)OC(=O)[C@]45CCC(C4C6CCC7[C@]([C@@]6(CC5)C)(CCC8[C@@]7(C(C(C8(C)C)O)C(=O)O)C)C)C(=C)C 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C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O 2 TCMID_I_29132 itcm_i_36476 36477 1-o-(9z,12z-octadecadienoyl)-2-o-(9z,12z-octadecadienoyl)glycerol 71768144 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 TCMID_I_15935 itcm_i_36477 36478 (1R,4R,5S, 10S)-zedoalactone B 71770619 CC1=C2C[C@H]3[C@](CC[C@@]3([C@@](C=C2OC1=O)(C)O)O)(C)O CC1=C2C[C@H]3[C@](CC[C@@]3([C@@](C=C2OC1=O)(C)O)O)(C)O 0 TCMID_I_42384 itcm_i_36478 36479 1-o-β-d-glucopyranosyl-(2s,3r,4 e,8z)-2-n-(2'-hydroxydocosanoyl)eicosasphinga-4,8-dienine 71771749 [C@@H]12[C@@H]3[C@H]([C@H](C1=O)[C@H]4[C@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl [C@@H]12[C@@H]3[C@H]([C@H](C1=O)[C@H]4[C@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl 0 TCMID_I_8667 itcm_i_36479 36480 melitricacid a 71812203 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O 3 TCMID_I_13702 itcm_i_36480 36481 11β-hydroxy-12-epilycodoline 71814395 C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@]2([C@@H](CC4)O)O C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@]2([C@@H](CC4)O)O 0 TCMID_I_38580 itcm_i_36481 36482 schisanlactone b 72188601 CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C 0 TCMID_I_19465 itcm_i_36482 36483 genkwanine,a 72188641 C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(CO)O)O)OC(O5)(O4)C6=CC=CC=C6)C(=C)C)C C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(CO)O)O)OC(O5)(O4)C6=CC=CC=C6)C(=C)C)C 1 TCMID_I_29321 itcm_i_36483 36484 isorhamnetin-3-o-glucosyl-7-o-rhamnoside 72188972 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O 3 TCMID_I_11658 itcm_i_36484 36485 3,7-dimethyl-2,6-octadien-1,6-olide 72190335 CC1=CC(=O)OC(=C(C)C)CC1 CC1=CC(=O)OC(=C(C)C)CC1 0 TCMID_I_6381 itcm_i_36485 36486 quercetin-3-α-l-rhamnofuranoside 72193640 C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 TCMID_I_18364 itcm_i_36486 36487 3β,5α-dihydroxyergost-7-en-6-one 72197160 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_5884 itcm_i_36487 36488 31-norcyclolaudenyl acetate 72202336 C[C@H]1C2CCC3[C@@]4(CCC([C@]4(CCC35C2(C5)CCC1OC(=O)C)C)[C@H](C)CCC(C)C(=C)C)C C[C@H]1C2CCC3[C@@]4(CCC([C@]4(CCC35C2(C5)CCC1OC(=O)C)C)[C@H](C)CCC(C)C(=C)C)C 0 TCMID_I_15723 itcm_i_36488 36489 N-methyl-2-heptyl-4-quinolone 72206151 CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1CN=C=S)C CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1CN=C=S)C 2 TCMID_I_38249 itcm_i_36489 36490 sanggenon e 72548997 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C(=C4O)CC=C(C)C)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C(=C4O)CC=C(C)C)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O 4 TCMID_I_19245 itcm_i_36490 36491 3-methyl-2-buten-1-yl-cinmate 72550259 CC(=CCOC(=O)/C=C/C1=CC=CC=C1)C CC(=CCOC(=O)/C=C/C1=CC=CC=C1)C 1 TCMID_I_26901 itcm_i_36491 36492 (isorhamnetin-3-O-β-D-galactoside 72551443 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O 3 TCMID_I_39255 itcm_i_36492 36493 5α-pregne-3β,20β-diol 72710662 C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C)OC(=O)C6=CC=CC=C6 C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C)OC(=O)C6=CC=CC=C6 2 TCMID_I_17770 itcm_i_36493 36494 recedensolide 72777008 CCCC1CC(=O)OC2=C1C3=C(C(=O)C(C(O3)C)C)C(=C2CC=C(C)C)O CCCC1CC(=O)OC2=C1C3=C(C(=O)C(C(O3)C)C)C(=C2CC=C(C)C)O 1 TCMID_I_18547 itcm_i_36494 36495 canusesnol f 72805829 CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O 0 TCMID_I_3109 itcm_i_36495 36496 α-antioside 72941456 CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O 0 TCMID_I_1462 itcm_i_36496 36497 rumejaposide e 72943853 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)O 2 TCMID_I_26479 itcm_i_36497 36498 1-hydroxy-3,4,5-trimethoxyxanthone 72944463 COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC)O COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)OC)O 3 TCMID_I_10802 itcm_i_36498 36499 gan-hydroxypalmitic acid lactone 72947560 CCCCCCCCCCCC[C@@H]1CCC(=O)O1 CCCCCCCCCCCC[C@@H]1CCC(=O)O1 0 TCMID_I_31249 itcm_i_36499 36500 (8 e)-nüzhenide 72987608 CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O 1 TCMID_I_15864 itcm_i_36500 36501 cochinchinone d 73026577 CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C 1 TCMID_I_3873 itcm_i_36501 36502 neothalfine 73029966 CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C(C8=C7OCO8)OC)O3)C=C5)OC)OC CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C(C8=C7OCO8)OC)O3)C=C5)OC)OC 5 TCMID_I_39461 itcm_i_36502 36503 6-(3-hydroxy-4-methoxystyryl)-4-methoxy-2h-pyran-2-one 73060053 COC1=C(C=C(C=C1)C=CC2=CC(=CC(=O)O2)OC)O COC1=C(C=C(C=C1)C=CC2=CC(=CC(=O)O2)OC)O 2 TCMID_I_26241 itcm_i_36503 36504 3-(4-hydroxybenzylidene)-5,7-dihydroxy-chroman-4-one 73196193 C1C(=CC2=CC=C(C=C2)O)C(=O)C3=C(C=C(C=C3O1)O)O C1C(=CC2=CC=C(C=C2)O)C(=O)C3=C(C=C(C=C3O1)O)O 2 TCMID_I_9841 | TCMID_I_26726 | TCMID_I_40157 itcm_i_36504 36505 masticadienonicacid 73242216 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_13584 itcm_i_36505 36506 (5beta,25s)-spirostan-3beta,15alpha,23alpha-diol-3-o-d-glucopyranosyl-(1-2)-beta-d-galactopyranoside 73293228 C[C@H]1C[C@@H]([C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1)O C[C@H]1C[C@@H]([C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1)O 0 TCMID_I_25263 itcm_i_36506 36507 longikaurin g 73345999 CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C 0 TCMID_I_12957 itcm_i_36507 36508 yuanhuaoate,b 73348816 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@]([C@H]4O)(CO)O)O)O)C)OC(O3)(O2)C6=CC=CC=C6)C(=C)C)OC(=O)C7=CC=CC=C7 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@]([C@H]4O)(CO)O)O)O)C)OC(O3)(O2)C6=CC=CC=C6)C(=C)C)OC(=O)C7=CC=CC=C7 2 TCMID_I_30247 itcm_i_36508 36509 Sapelin E acetate 73348891 CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C)C CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C)C 0 TCMID_I_37427 itcm_i_36509 36510 bruceantinoside,a 73349870 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 TCMID_I_27930 itcm_i_36510 36511 (+)-vouacapenicacid 73350581 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)C(=O)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)C(=O)O)C 1 TCMID_I_22603 itcm_i_36511 36512 bruceoside,b 73351376 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_28489 itcm_i_36512 36513 12-benzoxydaphnetoxin 73351913 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 2 TCMID_I_23456 itcm_i_36513 36514 trans-commul 73351971 C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C)/C=C C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C)/C=C 0 TCMID_I_35747 itcm_i_36514 36515 23,26-dihydroxy-tirucalla-7,24-dien-3-one 73353495 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C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](C=C5[C@]4(C[C@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3[C@@H](C=C5[C@]4(C[C@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_29413 itcm_i_36519 36520 8-deoxy-13-dehydroserratinine 73357774 C[C@@H]1C[C@H]2CC(=O)C3CCN4C3[C@@]2(CCC4)C(=O)C1 C[C@@H]1C[C@H]2CC(=O)C3CCN4C3[C@@]2(CCC4)C(=O)C1 0 TCMID_I_38592 itcm_i_36520 36521 (25S)-26-O-β-D-glucopyranosyl-furost-1β,3β,22α,26-tetraol-3-O-β-D-glucoside 73426018 C[C@H]1C2C(CC3[C@@]2(CCC4C3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 3 TCMID_I_18670 itcm_i_36548 36549 neoannonin 76315048 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O 0 TCMID_I_15331 itcm_i_36549 36550 2,3-dihydrorobustaflavone 76315513 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O 5 TCMID_I_41972 itcm_i_36550 36551 tiliageine 76315750 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC 4 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C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_17958 itcm_i_36556 36557 xanthohumol g 76764288 CC(C)([C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)O CC(C)([C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)O 2 TCMID_I_22749 itcm_i_36557 36558 (2s)-cis-4'-hydroxy-ongokein 76764418 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3(CCC(CC3)O)O)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3(CCC(CC3)O)O)O 1 TCMID_I_10553 itcm_i_36558 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78384739 CC1=C2C(=O)C(C3(C(CC(C2(C)C)C(C1OC(=O)C)OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C CC1=C2C(=O)C(C3(C(CC(C2(C)C)C(C1OC(=O)C)OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C 1 TCMID_I_4702 itcm_i_36563 36564 ajuforrestine b 78384863 CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O 1 TCMID_I_787 | TCMID_I_25862 itcm_i_36564 36565 (+)-eudesm-3-ene-7α-ol 78384906 CC1=CCCC2(C1CC(CC2)(C(C)C)O)C CC1=CCCC2(C1CC(CC2)(C(C)C)O)C 0 TCMID_I_7507 itcm_i_36565 36566 murraonl 78385338 CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 TCMID_I_25460 itcm_i_36566 36567 2-methyl-4-[2',4',6'-trihydroxy-3'-(2-methyl-propanoyl)phenyl]but-2-enyl acetate 85040309 CC(C)C(=O)C1=C(C=C(C(=C1O)CC=C(C)COC(=O)C)O)O CC(C)C(=O)C1=C(C=C(C(=C1O)CC=C(C)COC(=O)C)O)O 1 TCMID_I_14781 itcm_i_36567 36568 1-ketoisocyptotanshinone 85086900 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(=O)CCC4(C)C CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(=O)CCC4(C)C 1 TCMID_I_30127 itcm_i_36568 36569 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-phthaldehyde 85087683 COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O 2 TCMID_I_41678 itcm_i_36569 36570 isobiflorin 85114699 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O 2 TCMID_I_29651 itcm_i_36570 36571 calendasaponin c 85125512 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C 0 TCMID_I_2967 itcm_i_36571 36572 porson 85180765 COC1=C(C(=C2C=C1CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)OC)OC COC1=C(C(=C2C=C1CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)OC)OC 2 TCMID_I_39704 itcm_i_36572 36573 5-hydroxy-1,7-bis(4-hydroxyphenyl)-4,6-heptadiene-3-one 85206212 C1=CC(=CC=C1CCC(=O)C=C(C=CC2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CCC(=O)C=C(C=CC2=CC=C(C=C2)O)O)O 2 TCMID_I_28861 itcm_i_36573 36574 sinodielide c 85308350 CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C 0 TCMID_I_19933 itcm_i_36574 36575 excoecarin v2 85309359 CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)CC3=C)CC(=O)O CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)CC3=C)CC(=O)O 0 TCMID_I_7690 itcm_i_36575 36576 sinodielide d 85389848 CC1=CCC23C1C4C(=C(C(=O)O4)C)CCC2(O3)C CC1=CCC23C1C4C(=C(C(=O)O4)C)CCC2(O3)C 0 TCMID_I_19934 itcm_i_36576 36577 sinodielide b 85405155 CC1=C2CC=C(C2C3C(=C(C(=O)O3)C)CC1)C CC1=C2CC=C(C2C3C(=C(C(=O)O3)C)CC1)C 0 TCMID_I_19932 itcm_i_36577 36578 Scullcapflavone 85434272 COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3O)C(=C1)O)OC COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3O)C(=C1)O)OC 2 TCMID_I_33679 itcm_i_36578 36579 triptobenzene B 85469859 CC(C)C1=C(C2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C)O CC(C)C1=C(C2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C)O 1 TCMID_I_35352 itcm_i_36579 36580 rhapontiynethiophene,b 85603079 CC#CC#CC#CC1=CC=C(S1)C(CO)O CC#CC#CC#CC1=CC=C(S1)C(CO)O 1 TCMID_I_29978 itcm_i_36580 36581 11-hydroxy-α-santal-9-ene 85619694 CC(=CC(=O)CC1(C2CC3C1(C3C2)C)C)C CC(=CC(=O)CC1(C2CC3C1(C3C2)C)C)C 0 TCMID_I_10688 itcm_i_36581 36582 8-methoxy-2,2-dimethyl-2h-chromen-6-ol 85629036 CC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C CC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C 1 TCMID_I_13910 itcm_i_36582 36583 8-hydroxy-9-methoxycanthin-6-one 85654132 COC1=C(C2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3)O COC1=C(C2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3)O 4 TCMID_I_10390 itcm_i_36583 36584 3,7,8-trimethoxy-1-hydroxy-xanthone 85670528 COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C(=C3)O)OC)OC COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C(=C3)O)OC)OC 3 TCMID_I_28201 itcm_i_36584 36585 apodophyllone 85768975 CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)OC)C)OC CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)OC)C)OC 1 TCMID_I_1531 itcm_i_36585 36586 3-hydroxy-4,5-dimethoxybenzoic,acid 85773933 COC1=CC(=C(C=C1C(=O)O)OC)O COC1=CC(=C(C=C1C(=O)O)OC)O 1 TCMID_I_29839 itcm_i_36586 36587 6,3'-dihydroxy-2,4-dimethoxybenzophenone 85787329 COC1=CC(=C(C(=C1)OC)C(=O)C2=CC(=CC=C2)O)O COC1=CC(=C(C(=C1)OC)C(=O)C2=CC(=CC=C2)O)O 2 TCMID_I_5818 itcm_i_36587 36588 aristolochicacid ii methyl ester 85790593 COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2 COC(=O)C1=CC2=C(C3=C1C(=CC4=CC=CC=C43)[N+](=O)[O-])OCO2 3 TCMID_I_1717 itcm_i_36588 36589 dictagymnin 85845705 CC(=CCOC1=CC=C(C=C1)CC=C)C CC(=CCOC1=CC=C(C=C1)CC=C)C 1 TCMID_I_26896 | TCMID_I_39416 itcm_i_36589 36590 pruvuloside a 85861298 CC1(C2CC3C1(C3C2)C)C=O CC1(C2CC3C1(C3C2)C)C=O 0 TCMID_I_17992 | TCMID_I_20955 itcm_i_36590 36591 1,2,8-trimethoxyxanthone 85931281 COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC)OC COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC=C3)OC)OC 3 TCMID_I_21921 itcm_i_36591 36592 9,10-dihydro-7,8-dime thyl-2-(1-methylethyl)phenthren-3-ol 85943937 CC1=C(C2=C(C=C1)C3=CC(=C(C=C3CC2)C(C)C)O)C CC1=C(C2=C(C=C1)C3=CC(=C(C=C3CC2)C(C)C)O)C 2 TCMID_I_5602 itcm_i_36592 36593 rubiawallin a 85951330 COC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC COC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC 2 TCMID_I_19009 itcm_i_36593 36594 2,4,7-trihydroxy-1,5-dimethoxy-9-fluorenone 85982701 COC1=CC(=CC2=C1C3=C(C2=O)C(=C(C=C3O)O)OC)O COC1=CC(=CC2=C1C3=C(C2=O)C(=C(C=C3O)O)OC)O 2 TCMID_I_42561 itcm_i_36594 36595 5-hydroxy-2-methyl-6-(11'-oxododecyl)-pyridine 85988899 CC1=NC(=C(C=C1)O)CCCCCCCCCCC(=O)C CC1=NC(=C(C=C1)O)CCCCCCCCCCC(=O)C 1 TCMID_I_10509 itcm_i_36595 36596 5-hydroxy-2-methyl-6-(11'-oxododecyl)-pyridinen-oxide 85988900 CC1=[N+](C(=C(C=C1)O)CCCCCCCCCCC(=O)C)[O-] CC1=[N+](C(=C(C=C1)O)CCCCCCCCCCC(=O)C)[O-] 1 TCMID_I_10510 itcm_i_36596 36597 3,4-methylenedioxy-3'-methoxybibenzil 86012751 COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3 COC1=CC=CC(=C1)CCC2=CC3=C(C=C2)OCO3 2 TCMID_I_14368 itcm_i_36597 36598 3-hydroxymorindone 86012754 CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)O)O)O CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)O)O)O 2 TCMID_I_10529 itcm_i_36598 36599 4,8,8-Trimethylspiro[2.6]non-4,6-diene 86017619 CC1=CC=CC(CC12CC2)(C)C CC1=CC=CC(CC12CC2)(C)C 0 TCMID_I_42047 itcm_i_36599 36600 isotaifine 86029253 CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3 CCN1C2=C(C=CC=C2OC)C(=O)C3=C1OC=C3 3 TCMID_I_11724 itcm_i_36600 36601 1,8-dihydroxy-3-(3'-hydroxy-butoxy)xanthone 86054399 CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O 3 TCMID_I_5949 itcm_i_36601 36602 Peroxidase 86062779 OP(O)OP(O)OP(O)O OP(O)OP(O)OP(O)O 0 TCMID_I_33682 itcm_i_36602 36603 5-(methoxymethyl)-1h-pyrrole-2-carbaldehyde 86063753 COCC1=CC=C(N1)C=O COCC1=CC=C(N1)C=O 1 TCMID_I_26451 itcm_i_36603 36604 reevesianine b 86150909 CN1C2=C(C=C(C=C2)OC)C(=O)C=C1C3=CC=C(C=C3)O CN1C2=C(C=C(C=C2)OC)C(=O)C=C1C3=CC=C(C=C3)O 3 TCMID_I_18554 itcm_i_36604 36605 ornosol 86163981 C1=CC(=CC=C1CCO)OC2=C(C=CC(=C2)CCO)O C1=CC(=CC=C1CCO)OC2=C(C=CC(=C2)CCO)O 2 TCMID_I_36407 itcm_i_36605 36606 5,9-dimethoxycanthin-6-one 86176124 COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)OC COC1=CC2=C(C=C1)C3=C4N2C(=O)C(=CC4=NC=C3)OC 4 TCMID_I_6213 itcm_i_36606 36607 caloxanthone e 86180520 COC1=C(C(=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C(=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 TCMID_I_3000 itcm_i_36607 36608 chitise 86223064 CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O 3 TCMID_I_23851 itcm_i_36608 36609 5-hydroxymethylcanthin-6-one 86249531 C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO 4 TCMID_I_10476 itcm_i_36609 36610 2,4-dihydroxy-6-methoxy-3-methylaceto-phenone 86251457 CC1=CC(=C(C(=C1O)OC)C(=O)C)O CC1=CC(=C(C(=C1O)OC)C(=O)C)O 1 TCMID_I_5987 itcm_i_36610 36611 [12]-gingerdione 86251913 CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC 1 TCMID_I_29666 itcm_i_36611 36612 morusignin i 86276121 CC(=CCC1=C2C(=C(C3=C1OC4=C(C=CC(=C4C3=O)O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC4=C(C=CC(=C4C3=O)O)O)O)C=CC(O2)(C)C)C 3 TCMID_I_14979 itcm_i_36612 36613 22β-acetoxyl licorice saponin G2 86278342 CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O 0 TCMID_I_41154 itcm_i_36613 36614 buthus eupeus 86278670 C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CS)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)N)O C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CS)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)N)O 3 TCMID_I_24837 itcm_i_36614 36615 (20S,24R)-12β,25-dihydroxy-20,24-epoxydammarane-3-one 86280403 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@]3(C2[C@H](C[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)O)C C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@]3(C2[C@H](C[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)O)C 0 TCMID_I_41459 itcm_i_36615 36616 oryzalexin e 86289490 C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C 0 TCMID_I_16236 itcm_i_36616 36617 bata-cryptoxanthin palmitate 86291095 CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C 0 TCMID_I_27286 itcm_i_36617 36618 ingenol-20-myristite 86295613 CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C 0 TCMID_I_11060 itcm_i_36618 36619 neogambogicacid 86298449 CC(=CCC[C@@]1(C[C@@H](C2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)O)C)C CC(=CCC[C@@]1(C[C@@H](C2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)O)C)C 1 TCMID_I_15386 itcm_i_36619 36620 β-lumicolchicine 86308402 CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC 1 TCMID_I_13067 itcm_i_36620 36621 7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methyl-butyl)coumarin 86310823 CCOC(C)(C)[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O CCOC(C)(C)[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 TCMID_I_13916 | TCMID_I_13951 | TCMID_I_31538 itcm_i_36621 36622 methyl-2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate 86310846 CC(=O)C1=CC2=C(C=C1)O[C@@H](C2)C(=C)C(=O)OC CC(=O)C1=CC2=C(C=C1)O[C@@H](C2)C(=C)C(=O)OC 1 TCMID_I_14110 itcm_i_36622 36623 methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate 86311147 CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)C(=O)OC)O CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)C(=O)OC)O 1 TCMID_I_14112 itcm_i_36623 36624 2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-1-propanone 86311182 COC1=CC(=CC(=C1O)OC)C(=O)[C@@H](CO)O COC1=CC(=CC(=C1O)OC)C(=O)[C@@H](CO)O 1 TCMID_I_5906 | TCMID_I_27866 itcm_i_36624 36625 (6 bata,22e)-hydroxy-stigmata-4,22-dien-3-one 86333780 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C 0 TCMID_I_26511 | TCMID_I_26512 itcm_i_36625 36626 kadsuricacid 86573576 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C 0 TCMID_I_12008 itcm_i_36626 36627 clerodendronoside 86573657 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OC3C(C(CO3)(CO)O)O)OCCC4=CC=C(C=C4)O)CO)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OC3C(C(CO3)(CO)O)O)OCCC4=CC=C(C=C4)O)CO)O 2 TCMID_I_3838 itcm_i_36627 36628 3,4-dihydroxyphenylethanol-8-o-[β-d-apio-furanosyl(1→3)]-β-d-glucopyranoside 86576206 C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O 1 TCMID_I_6076 itcm_i_36628 36629 (1R, 2R)-methyl-5'-hydroxy jasmote 86578843 CC/C=C\C[C@H]1[C@@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@@H]1[C@@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@H]1[C@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@@H]1[C@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC.CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OC CC/C=C\C[C@H]1[C@@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@@H]1[C@@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@H]1[C@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@@H]1[C@H](CC[C@@H]1CC(=O)OC)O.CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC.CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)OC 0 TCMID_I_42364 itcm_i_36629 36630 3-o-β-d-glucopyranosyl-β-sitosterol 86579554 CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 TCMID_I_8731 itcm_i_36630 36631 2-methoxy-6-prenylhydroquinone 86583420 CC(=CCC1=C(C(=CC(=C1)O)OC)O)C CC(=CCC1=C(C(=CC(=C1)O)OC)O)C 1 TCMID_I_14070 itcm_i_36631 36632 monomethylcurcumin 86590085 CCOC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O CCOC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_26756 itcm_i_36632 36633 scoparicacid a 86757643 CC(C)N1CCC(CC1)NCC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC)O)O)NCC(C5=CC=CC=C5)C6=CC=CC=C6.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O CC(C)N1CCC(CC1)NCC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC)O)O)NCC(C5=CC=CC=C5)C6=CC=CC=C6.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O 4 TCMID_I_19524 itcm_i_36633 36634 n-propyl 9-hexadecenoate 87131637 CCCCCC/C=C\CCCCCCCC(=O)OCCC CCCCCC/C=C\CCCCCCCC(=O)OCCC 0 TCMID_I_33855 itcm_i_36634 36635 mucicacid 1,4-lactone 5-o-gallate 87219915 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]([C@H]2[C@@H]([C@H](C(=O)O2)O)O)C(=O)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]([C@H]2[C@@H]([C@H](C(=O)O2)O)O)C(=O)O 1 TCMID_I_15005 itcm_i_36635 36636 gamma-glutamyl-s-trans-1-propenylcysteine 87289205 C/C=C/SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N C/C=C/SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_26696 itcm_i_36636 36637 3β-angeloyloxy-10β-hydroxy-6β-methoxy-eremophila-7(11),8(9)-dien-8,12-olide 87323850 COC(=O)CCC/C=C/C[C@@H]1[C@H](CC[C@H]1Cl)C2=CC=C(C=C2)C(C3CCCCC3)O COC(=O)CCC/C=C/C[C@@H]1[C@H](CC[C@H]1Cl)C2=CC=C(C=C2)C(C3CCCCC3)O 1 TCMID_I_1227 itcm_i_36637 36638 euphocharacin a 87433795 CC(C)(C)OC(=O)CC(C(=O)NCC1=CC(=CC=C1)C(F)(F)F)N2C(C(C2=O)N3[C@H](COC3=O)C4=CC=CC=C4)/C=C/C5=CC=CC=C5OC CC(C)(C)OC(=O)CC(C(=O)NCC1=CC(=CC=C1)C(F)(F)F)N2C(C(C2=O)N3[C@H](COC3=O)C4=CC=CC=C4)/C=C/C5=CC=CC=C5OC 3 TCMID_I_7595 itcm_i_36638 36639 5α,8α-epidioxy-24(r)-methylcholesta-6,22-di-ene-3β-ol 87503415 C[C@H](C=C[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](C=C[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 TCMID_I_6905 itcm_i_36639 36640 bata-cryptoxanthin 87546167 CC[C@@]1(C[C@H](C2=C(N1C(=O)OCC)C=CC(=N2)OC)C(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)NC(=O)[C@H](CC(=O)O)N)N CC[C@@]1(C[C@H](C2=C(N1C(=O)OCC)C=CC(=N2)OC)C(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)NC(=O)[C@H](CC(=O)O)N)N 3 TCMID_I_27285 itcm_i_36640 36641 3'-o-acetylplatycodin d2 87672347 C1CC[C@H]2[C@@H](C1)CC(N2)C(=O)N([C@@H](CCCN=C(N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)O)C(=O)[C@H]6CC7=CC=CC=C7CN6 C1CC[C@H]2[C@@H](C1)CC(N2)C(=O)N([C@@H](CCCN=C(N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)O)C(=O)[C@H]6CC7=CC=CC=C7CN6 2 TCMID_I_26284 itcm_i_36641 36642 1-o-galloyl-α-l-rhamnose 87857624 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O 1 TCMID_I_8117 itcm_i_36642 36643 20(s)-dammar-23-ene-25-hydroperoxyl-3β,6α,12β,20-tetrol 87963848 C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O)C)O)C)O)(C)C)O C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O)C)O)C)O)(C)C)O 0 TCMID_I_4618 itcm_i_36643 36644 bis-2-propenyl thiosulfote 88093432 C=CCOS(=O)(=S)CC=C C=CCOS(=O)(=S)CC=C 0 TCMID_I_26698 itcm_i_36644 36645 pisosterol 88287135 COC1=CC2=C(CN(CC2)CCN3/C(=N/NN)/C(=C\4/N=C(N=N4)C5=CC=CO5)/C=N3)C=C1 COC1=CC2=C(CN(CC2)CCN3/C(=N/NN)/C(=C\4/N=C(N=N4)C5=CC=CO5)/C=N3)C=C1 2 TCMID_I_17478 itcm_i_36645 36646 crocetin monomethyl ester 88311768 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/C=C/C=C(\C)/C(=O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/C=C/C=C(\C)/C(=O)O 0 TCMID_I_4247 itcm_i_36646 36647 leosibirin 88426745 C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=C/C=C\3/C[C@H](C(C(C3=C)O)OCCCO)O)C C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=C/C=C\3/C[C@H](C(C(C3=C)O)OCCCO)O)C 0 TCMID_I_12660 itcm_i_36647 36648 quercetin-4'-o-β-d-glucopyranoside-6''-gallate 88443112 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O 4 TCMID_I_18346 itcm_i_36648 36649 macrocalyxoformin e 88686607 CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Cl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5 CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Cl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5 3 TCMID_I_13307 itcm_i_36649 36650 3α-hydroxy-4-methoxyfilicane 88724824 C=CCO/N=C(/C1=NSC(=N1)N)\C(=O)NC2[C@H]3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6 C=CCO/N=C(/C1=NSC(=N1)N)\C(=O)NC2[C@H]3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6 4 TCMID_I_10401 itcm_i_36650 36651 (e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one 88813862 CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)O)O CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)O)O 2 TCMID_I_10193 itcm_i_36651 36652 trigofoenoside c 89099370 CCNC(=O)O[C@@H]1[C@@](C[C@H]2[C@@]3([C@@]14[C@@H](O4)C[C@@H]5[C@@]3(CCC6=C5COC6=O)C)O2)(C(C)C)OCC CCNC(=O)O[C@@H]1[C@@](C[C@H]2[C@@]3([C@@]14[C@@H](O4)C[C@@H]5[C@@]3(CCC6=C5COC6=O)C)O2)(C(C)C)OCC 0 TCMID_I_21633 itcm_i_36652 36653 pubetallin 89161364 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)CC(C)C)[C@@H](C(C)C)O)N)C2CC=C(C=C2)OC)CO)[C@@H](C(=O)N)O)[C@H](C)O CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)CC(C)C)[C@@H](C(C)C)O)N)C2CC=C(C=C2)OC)CO)[C@@H](C(=O)N)O)[C@H](C)O 0 TCMID_I_27019 itcm_i_36653 36654 oleanonic aldehyde 89262164 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C 0 TCMID_I_24205 itcm_i_36654 36655 △1,6,(10,14)-(E,E)-3-ol-3,7,11,15-tetramethyl-Hexadecatetraen 89474965 CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C=O)/C)/C)/C)C 0 TCMID_I_42262 itcm_i_36655 36656 champalin a 89668477 C[C@H]([C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)O C[C@H]([C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)O 2 TCMID_I_3468 itcm_i_36656 36657 myricanene b 89856897 COC1=C2C=C(CCCC/C=C\CC3=CC2=C(C=C3)O)C(=C1OC)O COC1=C2C=C(CCCC/C=C\CC3=CC2=C(C=C3)O)C(=C1OC)O 2 TCMID_I_15149 itcm_i_36657 36658 pm-2004-70-458-3b 90095784 CC1=NN=C(O1)C2=CC=C(C=C2)C3=CC=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OCC5=CC=CC=C5)C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1 CC1=NN=C(O1)C2=CC=C(C=C2)C3=CC=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OCC5=CC=CC=C5)C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1 8 TCMID_I_17564 itcm_i_36658 36659 1-deoxy-l-arabinitol 90146781 C[C@@H]([C@H]([C@H](CO)O)O)O C[C@@H]([C@H]([C@H](CO)O)O)O 0 TCMID_I_5153 itcm_i_36659 36660 Z-α-trans-bergamotol 90152007 CC1CCC2CC1C2(C)CC/C=C(/C)\CO CC1CCC2CC1C2(C)CC/C=C(/C)\CO 0 TCMID_I_43309 itcm_i_36660 36661 15-hydroxylabta-7,13(e)-diene-17,12-olide 90250735 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4(C1O4)C)OC(=O)[C@@H](CS(=S)C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4(C1O4)C)OC(=O)[C@@H](CS(=S)C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O 1 TCMID_I_10306 itcm_i_36661 36662 (3beta,4alpha,11alpha,13beta)-11,12-epoxy-13-hydroxy-3,23-isopropylidenedioxy)-30-norolean-20(29)-en-28-oic,acid,28,13-lactone 90273671 C1CC[C@H]([C@H](C1)NC\2=NC(=O)S/C2=C\C3CCN(CC3)CC4=C(C=C(C=C4)C(F)(F)F)CF)O C1CC[C@H]([C@H](C1)NC\2=NC(=O)S/C2=C\C3CCN(CC3)CC4=C(C=C(C=C4)C(F)(F)F)CF)O 1 TCMID_I_27776 itcm_i_36662 36663 aglycone,geniposidic,acid 90407790 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O)C(=O)O)CO C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O)C(=O)O)CO 0 TCMID_I_29796 itcm_i_36663 36664 liquidamboside 90429796 CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C=C\C3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C=C\C3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C 2 TCMID_I_12899 itcm_i_36664 36665 fistacacidin 90470576 C1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O)O)O C1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O)O)O 2 TCMID_I_7803 itcm_i_36665 36666 4-keto-4'-hydroxy-β-carotene 90471431 CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@@H](CC2(C)C)O)C)/C)/C 0 TCMID_I_12197 itcm_i_36666 36667 tetrodonicacid 90472149 C([C@@]1([C@@H]([C@@H]2[C@H]3N=C(N[C@]2([C@H]([C@H]1O)O)[C@@H](O3)C(=O)O)N)O)O)O C([C@@]1([C@@H]([C@@H]2[C@H]3N=C(N[C@]2([C@H]([C@H]1O)O)[C@@H](O3)C(=O)O)N)O)O)O 0 TCMID_I_21194 itcm_i_36667 36668 neoabieticacid 90472509 CC(=C1CCC2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C CC(=C1CCC2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C 0 TCMID_I_15325 itcm_i_36668 36669 perlatolicacid 90473113 CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)C(C)CCC)O)C(=O)O CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)C(C)CCC)O)C(=O)O 2 TCMID_I_16954 itcm_i_36669 36670 coculinine 90473329 CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O 4 TCMID_I_30797 itcm_i_36670 36671 prehumulone 90473758 CC(C)CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O CC(C)CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O 0 TCMID_I_17794 itcm_i_36671 36672 perfamine 90473784 CC(=CCC1(C=CC2=C(C1=O)N=C3C(=C2OC)C=CO3)OC)C CC(=CCC1(C=CC2=C(C1=O)N=C3C(=C2OC)C=CO3)OC)C 2 TCMID_I_16897 itcm_i_36672 36673 pterosin w 90474163 CC1=CC2=C(C(=C1CCO)CO)C(=O)C([C@@H]2O)(C)C CC1=CC2=C(C(=C1CCO)CO)C(=O)C([C@@H]2O)(C)C 1 TCMID_I_18144 itcm_i_36673 36674 tatsirine 90474455 C[C@H]1C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H]2[C@@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C C[C@H]1C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H]2[C@@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C 3 TCMID_I_20713 itcm_i_36674 36675 2,6,10- trimethyl-Dodecane 90476945 CC1CC=C(C2(C1C(CCC2)(C)CC3C4(CO4)C5(C(O3)OC6(C(O5)OC(C67CO7)CC8(CCCC9(C8C(CC=C9C=O)C)C)C)O)O)C)C=O CC1CC=C(C2(C1C(CCC2)(C)CC3C4(CO4)C5(C(O3)OC6(C(O5)OC(C67CO7)CC8(CCCC9(C8C(CC=C9C=O)C)C)C)O)O)C)C=O 0 TCMID_I_42568 itcm_i_36675 36676 gemin F 90478241 C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]2[C@@H](OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C=O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]2[C@@H](OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C=O)O)O)O)O 3 TCMID_I_37289 itcm_i_36676 36677 2-4'-imidazolylethanol 90479318 C1=CN(C=N1)CCO.OP(=O)(O)O C1=CN(C=N1)CCO.OP(=O)(O)O 1 TCMID_I_10996 itcm_i_36677 36678 brevifolincarboxylicacid 90654761 C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O 2 TCMID_I_2603 itcm_i_36678 36679 (2S)- eriodictyol 90657147 C1[C@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC(=C(C=C3)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC(=C(C=C3)O)O 2 TCMID_I_42673 itcm_i_36679 36680 monogalactosyldiacylglycerol 90657255 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 TCMID_I_26290 itcm_i_36680 36681 soheptanol-2-O-(1→6)-β-D-apiofuranosyl-β-D-glucopyranoside 90657337 CCC(C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O CCC(C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O 0 TCMID_I_35242 itcm_i_36681 36682 phosphatidyl ethanolamine 90657571 CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCC 0 TCMID_I_34233 itcm_i_36682 36683 quercetin-３-Ｏ-galactoside 90657624 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-] C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-] 3 TCMID_I_37951 itcm_i_36683 36684 TCMID 90658087 CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O CC1=CC(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O 3 TCMID_I_36395 itcm_i_36684 36685 trifolirhizin-6'-malote 90658672 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O)OC5=CC6=C(C=C25)OCO6 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O)OC5=CC6=C(C=C25)OCO6 2 TCMID_I_26725 itcm_i_36685 36686 aliphatic 90659440 CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N CCCCCCCC(C)(C)OCC1CO1.C(CNCCN)N 0 TCMID_I_33708 itcm_i_36686 36687 Scutelinquanine A 90672812 CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)OC(=O)C5=CC=CC=C5 CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)OC(=O)C5=CC=CC=C5 1 TCMID_I_34136 itcm_i_36687 36688 16-O-acetyl-cucurbitacin F 90676075 CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1C(C)(C(=O)/C=C/C(C)(C)O)O)C)C)C[C@@H]([C@H](C4(C)C)O)O)C CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1C(C)(C(=O)/C=C/C(C)(C)O)O)C)C)C[C@@H]([C@H](C4(C)C)O)O)C 0 TCMID_I_34976 itcm_i_36688 36689 16,25-O-diacetyl-cucurbitacin F-2-O-β-D-glucopyranoside 90676076 CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1C(C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)C[C@@H]([C@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1C(C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)C[C@@H]([C@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 TCMID_I_41583 itcm_i_36689 36690 2-methoxy-1-o-methyl-6-prenylhydroquinone 90734578 CC(=CCC1=C(C(=CC(=C1)O)OC)OC)C CC(=CCC1=C(C(=CC(=C1)O)OC)OC)C 1 TCMID_I_14024 itcm_i_36690 36691 methyl-(3r,5r)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)-hexanoate 90825502 C[C@H](C[C@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H](C[C@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_14497 itcm_i_36691 36692 2-(12-oxo-tridecanyl)-3-methoxy-4-quinolone 90872051 CC(=O)CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC CC(=O)CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC 2 TCMID_I_16420 itcm_i_36692 36693 rumejaposide d 90929867 C1=C(C=C(C2=C1[C@@](C3=C(C2=O)C(=CC(=C3)O)O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO C1=C(C=C(C2=C1[C@@](C3=C(C2=O)C(=CC(=C3)O)O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO 2 TCMID_I_26480 itcm_i_36693 36694 5,6,9-trihydroxy-octadec-7-enoic acid 90941923 CCCCCCCCCC(C=CC(C(CCCC(=O)O)O)O)O CCCCCCCCCC(C=CC(C(CCCC(=O)O)O)O)O 0 TCMID_I_27551 itcm_i_36694 36695 7-hydroxy-2-oxochromene-8-carboxylic acid 90946065 C1=CC(=C(C2=C1C=CC(=O)O2)C(=O)O)O C1=CC(=C(C2=C1C=CC(=O)O2)C(=O)O)O 2 TCMID_I_28564 itcm_i_36695 36696 orcinoside d 91072049 CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O 1 TCMID_I_27521 itcm_i_36696 36697 (5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one 91115446 CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC 2 TCMID_I_135 itcm_i_36697 36698 25-o-acetylcimigenol-3-o-beta-d-glc(1-2)beta-d-xylopyranoside 91129252 CC1=CC=C(O1)CN[C@H]2CCCCCC=C[C@@H]3C[C@]3(NC(=O)C4C[C@H](CN4C2=O)OC(=O)N5CC6=C(C5)C(=CC=C6)F)C(=O)NC#N CC1=CC=C(O1)CN[C@H]2CCCCCC=C[C@@H]3C[C@]3(NC(=O)C4C[C@H](CN4C2=O)OC(=O)N5CC6=C(C5)C(=CC=C6)F)C(=O)NC#N 2 TCMID_I_30441 itcm_i_36698 36699 luteolin-7-o-beta-d-glucuronide,methyl,ester 91129494 COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O 3 TCMID_I_29656 itcm_i_36699 36700 2(s)-5,7,3'-trihydroxy-6,8-dimethyl-5'-methoxy-flavanone 91139576 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)OC)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)OC)O)C)O 2 TCMID_I_21705 itcm_i_36700 36701 1,3,5-trihydroxy-2-ethoxymethyl-6-methoxyl-anthraquinone 91156689 CCOCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O CCOCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O 2 TCMID_I_21714 itcm_i_36701 36702 1-[α-l-rhamnosyl-(1→6)-β-d-glucopyranosyl]-3,4,5-trimethoxybenzene 91167038 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O)O)O 1 TCMID_I_18725 itcm_i_36702 36703 21α-hydroxyursolic acid 91173526 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(C[C@@H]1O)C(=O)O)C)C)(C)C)O)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(C[C@@H]1O)C(=O)O)C)C)(C)C)O)C)C 0 TCMID_I_37395 itcm_i_36703 36704 glabcensin u 91183265 CC(C)(C)OC(=O)N[C@@H](CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCC[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4 CC(C)(C)OC(=O)N[C@@H](CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCC[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4 1 TCMID_I_8481 itcm_i_36704 36705 17β-hydroxy-3,11,16-trioxo-28-norolean-12-ene 91221309 C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC(=O)[C@@]5([C@@H]4CC(CC5)(C)C)O)C)C)(C)C C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC(=O)[C@@]5([C@@H]4CC(CC5)(C)C)O)C)C)(C)C 0 TCMID_I_10812 itcm_i_36705 36706 2-methoxy-4-o-methyl-6-prenylhydroquinone 91278665 CC(=CCC1=C(C(=CC(=C1)OC)OC)O)C CC(=CCC1=C(C(=CC(=C1)OC)OC)O)C 1 TCMID_I_14025 itcm_i_36706 36707 1,3,7-trihydroxyl-8-methoxyxanthone 91300928 COC1=CC(=CC2=C1OC3=CC(=CC(=C3C2=O)O)O)O COC1=CC(=CC2=C1OC3=CC(=CC(=C3C2=O)O)O)O 3 TCMID_I_21746 itcm_i_36707 36708 regaloside f 91313867 COC1=C(C=CC(=C1)C=CC(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O 1 TCMID_I_18560 itcm_i_36708 36709 leucophyllin f 91371640 C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H]([C@@H]([C@@H]([C@@H](C(C=C(C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)O)C)C)C)OC C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H]([C@@H]([C@@H]([C@@H](C(C=C(C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)O)C)C)C)OC 0 TCMID_I_12718 itcm_i_36709 36710 3-methoxycarbonyl-1,5-dihydroxyanthra-quinone 91372215 COC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O COC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O 2 TCMID_I_13866 itcm_i_36710 36711 5,7-dihydroxy-8,2'-dimethoxyflavone-7-o-β-d-glucopyranoside 91402519 COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)OC COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)OC 3 TCMID_I_5830 itcm_i_36711 36712 tenuiflorin a 91407427 COC1=C(C=C(C=C1)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O COC1=C(C=C(C=C1)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O 3 TCMID_I_20918 itcm_i_36712 36713 Bicyclo[3.1.1]heptan-3-ol 91419167 C1C2CC1CC(C2)O C1C2CC1CC(C2)O 0 TCMID_I_36567 itcm_i_36713 36714 quercetin,3-o-b-d-glucuronide 91460329 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 3 TCMID_I_28821 itcm_i_36714 36715 champalinol 91462277 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)CO C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]1CC(CC2)(C)C)CO 0 TCMID_I_3470 itcm_i_36715 36716 7-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-quinolone 91466094 CC(C)(CCC1=CC(=O)C2=C(N1)C=C(C=C2)O)O CC(C)(CCC1=CC(=O)C2=C(N1)C=C(C=C2)O)O 2 TCMID_I_10201 itcm_i_36716 36717 7-methoxy-8-(2'-methoxy-3'-hydroxy-3’-methyl-butyl)coumarin 91511982 CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O 2 TCMID_I_13989 itcm_i_36717 36718 orcinoside g 91514689 CCOC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO CCOC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO 1 TCMID_I_27520 itcm_i_36718 36719 2-(1'β-geranyl-5'β-hydroxy-2'-oxocyclohex-3'-enyl)aceticacid 91517584 CC(=CCCC(=CCC1(CC(C=CC1=O)O)CC(=O)O)C)C CC(=CCCC(=CCC1(CC(C=CC1=O)O)CC(=O)O)C)C 0 TCMID_I_8320 itcm_i_36719 36720 (22e,24r)-ergosta-6-en-3beta,5alpha,6beta-triol 91517794 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C 0 TCMID_I_30380 itcm_i_36720 36721 2-(10-hydroxy-10-methyldodecanyl)-3-methoxy-4-quinolone 91527455 CC(C)(CCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC)O CC(C)(CCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC)O 2 TCMID_I_10485 | TCMID_I_10486 itcm_i_36721 36722 6-hydroxy-2-(3-hydroxy-3-methylbutyl)-4-quinolone 91528975 CC(C)(CCC1=CC(=O)C2=C(N1)C=CC(=C2)O)O CC(C)(CCC1=CC(=O)C2=C(N1)C=CC(=C2)O)O 2 TCMID_I_10200 itcm_i_36722 36723 3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl 91542987 COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O 3 TCMID_I_5904 itcm_i_36723 36724 4,8-dimethoxy-7-hydroxy-2-oxo-2h-1-benzopyran-5,6-dicarboxylicacid 91554824 COC1=CC(=O)OC2=C(C(=C(C(=C12)C(=O)O)C(=O)O)O)OC COC1=CC(=O)OC2=C(C(=C(C(=C12)C(=O)O)C(=O)O)O)OC 2 TCMID_I_6248 itcm_i_36724 36725 l-o-3,4-dimethoxy-phenylethyl-4-o-3,4-dime-thoxy cinmoyl-6-o-cinmoyl-β-d-gluco-pyranose 91555140 COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C=CC3=CC=CC=C3)OC(=O)C=CC4=CC(=C(C=C4)OC)OC)O)O)OC COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C=CC3=CC=CC=C3)OC(=O)C=CC4=CC(=C(C=C4)OC)OC)O)O)OC 3 TCMID_I_6284 itcm_i_36725 36726 5α,8α-epidioxyergosta-6,9(11),22-trien-3β-ol 91579717 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 TCMID_I_6903 itcm_i_36726 36727 champalinone 91584538 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)CO C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)CO 0 TCMID_I_3471 itcm_i_36727 36728 4,2,5-trihydroxy-4-methoxychalcone 91586951 COC1=C(C=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)O COC1=C(C=C(C(=C1)O)C(=O)C=CC2=CC=C(C=C2)O)O 2 TCMID_I_28062 | TCMID_I_42067 itcm_i_36728 36729 dihydrodehydrodiconiferyl alcohol9'-o-glucoside 91595096 CC(CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC)O CC(CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC)O 2 TCMID_I_5583 itcm_i_36729 36730 (2s)-5,2'-dihydroxy-7,5'-dimethoxyflavanone 91600795 COC1=CC(=C(C=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O COC1=CC(=C(C=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O 2 TCMID_I_5827 itcm_i_36730 36731 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-8-yl]-4-methoxybenzoic,acid 91602664 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C(=O)O)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C(=O)O)OC 4 TCMID_I_28560 itcm_i_36731 36732 3-hydroxybenzyl-1-o-β-d-glucopyranoside 91611306 C1=CC(=CC(=C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC(=C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_9839 itcm_i_36732 36733 β- glucosidase 91666322 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H](CO)NC=O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H](CO)NC=O)O)O)O)O 0 TCMID_I_38177 itcm_i_36733 36734 22bata-hydroxy-3-oxo-olean-12-en-29-oic acid 91668416 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C 0 TCMID_I_27120 itcm_i_36734 36735 apigenin-5-rhamnoside 91668468 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O 3 TCMID_I_1498 itcm_i_36735 36736 quinovicacid 3β-o-α-l-rhamnopyranoside 91668494 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O 0 TCMID_I_18427 itcm_i_36736 36737 methyl- 2- hydroxy- octadeca- 9, 12, 15- trienoate 91697556 CC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OC)O CC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OC)O 0 TCMID_I_41156 itcm_i_36737 36738 2,6-Di-O-methyl-d-galactopyranose 91699070 COC[C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)OC)O)O COC[C@H]1[C@@H]([C@@H]([C@@H](C(O1)O)OC)O)O 0 TCMID_I_41157 itcm_i_36738 36739 hamyol 91704727 CC1CCC2(C1CC3CCC2(OC3(C)C)C)O CC1CCC2(C1CC3CCC2(OC3(C)C)C)O 0 TCMID_I_33712 itcm_i_36739 36740 shizuka-acoradienol 91714964 CC1CCC(C12CCC(=CC2)CO)C(=C)C CC1CCC(C12CCC(=CC2)CO)C(=C)C 0 TCMID_I_19824 itcm_i_36740 36741 Phthalic acid,hept-3-yl isobutyl ester 91719723 CCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)OCC(C)C CCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 TCMID_I_41158 itcm_i_36741 36742 germacrene-d 91723653 C/C/1=C/CCC(=C)/C=C\[C@@H](CC1)C(C)C C/C/1=C/CCC(=C)/C=C\[C@@H](CC1)C(C)C 0 TCMID_I_29446 itcm_i_36742 36743 Cis-N- butyl-4-cyclohexene-1,2-dicarboximide 91733922 CCCCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O CCCCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O 0 TCMID_I_42197 itcm_i_36743 36744 1,2- benzenedicarboxylic acid,mono(1,2- ethylhexyl)ester 91735738 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C 1 TCMID_I_41576 itcm_i_36744 36745 (-)-N-methylcrotonosine 91741485 CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)O CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)O 1 TCMID_I_37372 itcm_i_36745 36746 Stigmast-7-ene-3β-ol 91744929 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)Cl)C)C(C)C CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)Cl)C)C(C)C 0 TCMID_I_35654 itcm_i_36746 36747 7-senecioylheliotridine 91746480 CC(=CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)C CC(=CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)C 0 TCMID_I_37197 itcm_i_36747 36748 β-bisabolol 91746486 CC1=CC[C@](CC1)([C@H](C)CCC=C(C)C)O CC1=CC[C@](CC1)([C@H](C)CCC=C(C)C)O 0 TCMID_I_2414 itcm_i_36748 36749 β-amyrin acetate 91746489 CC(=O)O[C@@H]1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C CC(=O)O[C@@H]1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C 0 TCMID_I_1112 itcm_i_36749 36750 1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl 91746509 C/C/1=C/CC/C(=C\C/C=C(\C=C/[C@H](CC1)C(C)C)/C)/C C/C/1=C/CC/C(=C\C/C=C(\C=C/[C@H](CC1)C(C)C)/C)/C 0 TCMID_I_41921 itcm_i_36750 36751 L-AlloAromadendrene 91746537 CC1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C CC1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C 0 TCMID_I_33715 itcm_i_36751 36752 solaviol 91746574 CC1=CC2C(C[C@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C CC1=CC2C(C[C@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C 0 TCMID_I_37259 itcm_i_36752 36753 epifridelinol 91746811 C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C 0 TCMID_I_37295 itcm_i_36753 36754 epi-bicyclosesquiphellandrene 91747125 C[C@H]1CC[C@@H](C2=CC(=C)CCC12)C(C)C C[C@H]1CC[C@@H](C2=CC(=C)CCC12)C(C)C 0 TCMID_I_33717 itcm_i_36754 36755 7-angeloylrinderine 91747350 C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O 0 TCMID_I_37199 itcm_i_36755 36756 aromadendranes 91747363 C[C@@H]1CCC(=O)[C@H]1[C@H]2[C@H](C2(C)C)CCC(=O)C C[C@@H]1CCC(=O)[C@H]1[C@H]2[C@H](C2(C)C)CCC(=O)C 0 TCMID_I_33720 itcm_i_36756 36757 calamenone 91747434 C[C@@H]1CCC2[C@@]13C[C@@H](C[C@@H]3O)C(=O)C2(C)C C[C@@H]1CCC2[C@@]13C[C@@H](C[C@@H]3O)C(=O)C2(C)C 0 TCMID_I_33721 itcm_i_36757 36758 trans-alpha-bergamotol 91747487 CC1=CCC2CC1[C@]2(C)CC/C=C(/C)\CO CC1=CCC2CC1[C@]2(C)CC/C=C(/C)\CO 0 TCMID_I_27343 itcm_i_36758 36759 (Z)-a-trans-bergamotol 91747524 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(/C)\COC(=O)C CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(/C)\COC(=O)C 0 TCMID_I_38457 itcm_i_36759 36760 isocalamenediol 91747826 CC(C)[C@H]1CC[C@](C2[C@@]1(CC(=C)CC2)O)(C)O CC(C)[C@H]1CC[C@](C2[C@@]1(CC(=C)CC2)O)(C)O 0 TCMID_I_33722 itcm_i_36760 36761 ga118 91747832 CC12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O)O[Si](C)(C)C CC12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O)O[Si](C)(C)C 0 TCMID_I_26397 itcm_i_36761 36762 ga122 91747856 CC12CC=C[C@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@H](C(C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O CC12CC=C[C@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@H](C(C4)C(=C)C5)O[Si](C)(C)C)C(=O)OC)OC2=O 0 TCMID_I_26391 itcm_i_36762 36763 ga119 91747859 CC12CC[C@H]([C@]3([C@H]1[C@H]([C@@]45[C@@H]3CCC(C4)C(=C)C5)C(=O)OC)OC2=O)O[Si](C)(C)C CC12CC[C@H]([C@]3([C@H]1[C@H]([C@@]45[C@@H]3CCC(C4)C(=C)C5)C(=O)OC)OC2=O)O[Si](C)(C)C 0 TCMID_I_26396 itcm_i_36763 36764 7,14-anhydro-amorpha-4,9-diene 91747867 CC1=C[C@@H]2[C@H](CC1)C(=CCC2=C(C)C)C CC1=C[C@@H]2[C@H](CC1)C(=CCC2=C(C)C)C 0 TCMID_I_1260 itcm_i_36764 36765 7-acetoxy-elema-1,3-dien-8-ol 91747868 CC(C)[C@]1(C[C@H]([C@](C=C1)(C)C=C)C(=C)C)OC(=O)C CC(C)[C@]1(C[C@H]([C@](C=C1)(C)C=C)C(=C)C)OC(=O)C 0 TCMID_I_177 itcm_i_36765 36766 11,12-dihydrochiloscypholone 91747870 C[C@@H]1CCC[C@]2([C@]1([C@@H](CC2)C(=O)C(C)C)C)O C[C@@H]1CCC[C@]2([C@]1([C@@H](CC2)C(=O)C(C)C)C)O 0 TCMID_I_5558 itcm_i_36766 36767 eudesm-3-en-7-ol 91747872 CC1C=CC[C@@]2(C1CC(CC2)(C(C)C)O)C CC1C=CC[C@@]2(C1CC(CC2)(C(C)C)O)C 0 TCMID_I_7508 itcm_i_36767 36768 7-angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine 91748011 C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O 0 TCMID_I_41159 itcm_i_36768 36769 7-angeloyl-9-(2-methylbutyryl)heliotridine 91748012 CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C 0 TCMID_I_37196 itcm_i_36769 36770 7-angeloylechitine 91748013 C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O 0 TCMID_I_37201 itcm_i_36770 36771 isotorquatone 91748026 CCC(C)C(=O)C1=C(C(=C(C(=C1OC)C)OC)C)OC CCC(C)C(=O)C1=C(C(=C(C(=C1OC)C)OC)C)OC 1 TCMID_I_11742 itcm_i_36771 36772 Epi-ligulyloxide 91748045 C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@H]3C)OC2(C)C C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@H]3C)OC2(C)C 0 TCMID_I_33723 itcm_i_36772 36773 beta-cuprenene 91748715 C[C@]1(CCCC1(C)C)C2CCC(=C)C=C2 C[C@]1(CCCC1(C)C)C2CCC(=C)C=C2 0 TCMID_I_27357 itcm_i_36773 36774 inumakilactone d 91748791 CC(C)[C@H]1C2=C[C@H]3[C@@H]4[C@@]([C@@H](C5C([C@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C CC(C)[C@H]1C2=C[C@H]3[C@@H]4[C@@]([C@@H](C5C([C@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C 0 TCMID_I_11114 itcm_i_36774 36775 2-o-acetyl-8,12-epoxygermacra-1(10),4,7,11-tetraene 91748793 C/C/1=C\CC2=C(C/C(=C/C(C1)OC(=O)C)/C)OC=C2C C/C/1=C\CC2=C(C/C(=C/C(C1)OC(=O)C)/C)OC=C2C 1 TCMID_I_26456 itcm_i_36775 36776 (+)-(1r*,4s*,5s*,7s*,10s*)-viticulol 91749703 C[C@@H]1CCC2C1C[C@@H](CC[C@]2(C)O)C(=C)CCC=C(C)C C[C@@H]1CCC2C1C[C@@H](CC[C@]2(C)O)C(=C)CCC=C(C)C 0 TCMID_I_22567 itcm_i_36776 36777 (+)-(5r,6s,10s)-α-gorgonene 91749704 CC(=C)[C@@H]1CCC[C@]2(C1C(=C)CCC2)C CC(=C)[C@@H]1CCC[C@]2(C1C(=C)CCC2)C 0 TCMID_I_8951 itcm_i_36777 36778 (+)-(s)-isogermacrene a 91749707 C/C/1=C\CC/C(=C/[C@@H](CCC1)C(=C)C)/C C/C/1=C\CC/C(=C/[C@@H](CCC1)C(=C)C)/C 0 TCMID_I_11434 itcm_i_36778 36779 (?)-(4r,5r,6s,10s)-gorgon-11-en-4-ol 91749708 CC(=C)[C@@H]1CCC[C@]2(C1[C@](CCC2)(C)O)C CC(=C)[C@@H]1CCC[C@]2(C1[C@](CCC2)(C)O)C 0 TCMID_I_8953 itcm_i_36779 36780 (5s,6s,10s)-gorgo-1,4(15),11-triene 91749709 CC(=C)[C@@H]1CCC[C@]2(C1C(=C)CC=C2)C CC(=C)[C@@H]1CCC[C@]2(C1C(=C)CC=C2)C 0 TCMID_I_8950 itcm_i_36780 36781 lanceoloxide 91749733 CC1=CCC(CC1)C2CCC=C(CO2)C CC1=CCC(CC1)C2CCC=C(CO2)C 0 TCMID_I_12462 itcm_i_36781 36782 (?)-(1s*,5s*,6s*,7s*,10s*)-7-epi-bourbon-3-en-5,11-oxide 91749743 CC1=CC[C@H]2[C@]13[C@H]4[C@@]2(CC[C@H]4C(O3)(C)C)C CC1=CC[C@H]2[C@]13[C@H]4[C@@]2(CC[C@H]4C(O3)(C)C)C 0 TCMID_I_6839 itcm_i_36782 36783 (?)-(1r*,5s*,6r*,7s*,10s*)-myli-4(15)-ene 91749747 CC1=C2CCC(=C)C2[C@H]3[C@H](C3(C)C)CC1 CC1=C2CCC(=C)C2[C@H]3[C@H](C3(C)C)CC1 0 TCMID_I_15135 itcm_i_36783 36784 bisabola-1,3,5,7-tetraene 91749821 CC1=CC=C(C=C1)/C(=C\CCC(C)C)/C CC1=CC=C(C=C1)/C(=C\CCC(C)C)/C 1 TCMID_I_2406 itcm_i_36784 36785 (+)-plagio-4,7-peroxide 91749823 C[C@@H]1CC[C@@]23[C@H]1CC[C@@](C2)(OOC3C(C)C)C C[C@@H]1CC[C@@]23[C@H]1CC[C@@](C2)(OOC3C(C)C)C 0 TCMID_I_17489 itcm_i_36785 36786 (?)-4-epi-maaliol 91749826 C[C@]12CCC[C@](C1[C@@H]3[C@@H](C3(C)C)CC2)(C)O C[C@]12CCC[C@](C1[C@@H]3[C@@H](C3(C)C)CC2)(C)O 0 TCMID_I_6956 itcm_i_36786 36787 Sesquiphellandren 91749844 C[C@H]([C@H]1CCC(=C)C=C1)C(CC=C(C)C)O C[C@H]([C@H]1CCC(=C)C=C1)C(CC=C(C)C)O 0 TCMID_I_38213 | TCMID_I_38215 itcm_i_36787 36788 viscida-3,11(18),14-triene 91749986 C[C@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)CCC=C(C)C C[C@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)CCC=C(C)C 0 TCMID_I_22516 itcm_i_36788 36789 viscida-3,9,14-triene 91749987 C[C@H]1CC=C([C@]12CCC(=CC2)C)C(C)CCC=C(C)C C[C@H]1CC=C([C@]12CCC(=CC2)C)C(C)CCC=C(C)C 0 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C[C@@]1(CC[C@H](O1)C(C)(C)OC(=O)N)C=C C[C@@]1(CC[C@H](O1)C(C)(C)OC(=O)N)C=C 0 TCMID_I_33727 itcm_i_36801 36802 Ledene oxide-(Ⅱ) 91753473 C[C@H]1CCC23[C@H]1[C@@H]4[C@@H](C4(C)C)CCC2(O3)C C[C@H]1CCC23[C@H]1[C@@H]4[C@@H](C4(C)C)CCC2(O3)C 0 TCMID_I_40072 itcm_i_36802 36803 1,1,7-trimethyl-4-methene-decahydro-1H-cycloprop[e]azulene 91753508 C[C@@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O C[C@@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O 0 TCMID_I_42552 | TCMID_I_42919 itcm_i_36803 36804 1,5-epoxy-nor-ketoguaiene 91753517 CC(=C1CC2C(=O)C3=C(C1)[C@](O2)(CC3)C)C CC(=C1CC2C(=O)C3=C(C1)[C@](O2)(CC3)C)C 0 TCMID_I_28900 itcm_i_36804 36805 (-)-dehydrojinkoh-eremol 91753518 C[C@H]1CC=CC2[C@@]1(C[C@@H](C=C2)C(C)(C)O)C C[C@H]1CC=CC2[C@@]1(C[C@@H](C=C2)C(C)(C)O)C 0 TCMID_I_29017 itcm_i_36805 36806 oxo-agarospirol 91753521 C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C=O C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C=O 0 TCMID_I_28907 itcm_i_36806 36807 cis-z-alpha-bisabolene,epoxide 91753574 CC1=CCC(CC1)[C@@]2([C@@H](O2)CC=C(C)C)C CC1=CCC(CC1)[C@@]2([C@@H](O2)CC=C(C)C)C 0 TCMID_I_29744 | TCMID_I_33728 | TCMID_I_39262 | TCMID_I_43311 itcm_i_36807 36808 6-methoxy wogonin 91753938 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O[Si](C)(C)C)O[Si](C)(C)C COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O[Si](C)(C)C)O[Si](C)(C)C 3 TCMID_I_43190 itcm_i_36808 36809 3β,16α,28,30-tetrahydroxyolean-11,13(18)-dien-3β-yl-β-d-glucopyranosyl-(1→6)-β-d-[α-l-rhamnopyranosyl-(1→4)]-β-d-glucopyrano-side 91758420 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_21124 itcm_i_36809 36810 cnetruroides 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TCMID_I_24656 itcm_i_36810 36811 madolin h 91810640 C/C/1=C\CC/C(=C\[C@@H]2C[C@]2([C@@H](CC1)OC(=O)C)C)/C=O C/C/1=C\CC/C(=C\[C@@H]2C[C@]2([C@@H](CC1)OC(=O)C)C)/C=O 0 TCMID_I_13334 itcm_i_36811 36812 withanoside vi 91827019 CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)O)C CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)O)C 0 TCMID_I_22694 itcm_i_36812 36813 4-hydroxy-1-phthalenyl-β-d-glucopyranoside 91827146 CC1=C2C[C@@H](CCC2=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=C)C CC1=C2C[C@@H](CCC2=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=C)C 1 TCMID_I_10535 itcm_i_36813 36814 nigellamose 91846885 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C/C/1=C/CCC(=C)C=CC(CC1)C(C)C C/C/1=C/CCC(=C)C=CC(CC1)C(C)C 0 TCMID_I_35290 itcm_i_36847 36848 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4'-hydroxyphenyl)1-propanone 92017619 C1=CC(=CC=C1[C@@H](CC(=O)C2=C(C=C(C=C2)O)O)O)O C1=CC(=CC=C1[C@@H](CC(=O)C2=C(C=C(C=C2)O)O)O)O 2 TCMID_I_25981 | TCMID_I_25983 itcm_i_36848 36849 pteroside x 92023872 CC1=C(C(=CC2=C1C(=O)C([C@@H]2O)(C)C)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=C(C(=CC2=C1C(=O)C([C@@H]2O)(C)C)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_18116 itcm_i_36849 36850 isorhamnetin 3,7-di-o-beta-d-glucopyranoside 92024085 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O 3 TCMID_I_26643 itcm_i_36850 36851 thouvenol a 92033100 CCCC/C=C\CCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O 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minerals 92043514 [O-][Si](=O)O[Si](=O)O[Si](=O)O[Al]=O.[+] [O-][Si](=O)O[Si](=O)O[Si](=O)O[Al]=O.[+] 0 TCMID_I_24744 itcm_i_36856 36857 rehmannioside,b 92044472 C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 TCMID_I_28278 | TCMID_I_18584 itcm_i_36857 36858 3-feruoyl-4-caff,eoylquinicacid 92135801 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O 2 TCMID_I_28411 itcm_i_36858 36859 gorlicacid 92146107 C1C[C@@H](C=C1)CCCCCC/C=C/CCCCC(=O)O C1C[C@@H](C=C1)CCCCCC/C=C/CCCCC(=O)O 0 TCMID_I_8954 itcm_i_36859 36860 3-(3-hydroxy-4-methoxybenzyl)-5,7-dihydroxy-chroman-4-one 92155497 COC1=C(C=C(C=C1)C[C@H]2COC3=CC(=CC(=C3C2=O)O)O)O COC1=C(C=C(C=C1)C[C@H]2COC3=CC(=CC(=C3C2=O)O)O)O 2 TCMID_I_10384 | TCMID_I_21751 itcm_i_36860 36861 3-(4-hydroxybenzyl)-5,7-dihydroxy-6-methoxy-chroman-4-one 92155498 COC1=C(C2=C(C=C1O)OC[C@@H](C2=O)CC3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)OC[C@@H](C2=O)CC3=CC=C(C=C3)O)O 2 TCMID_I_9835 itcm_i_36861 36862 magnofl,orinea 92169951 C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C 2 TCMID_I_29155 | TCMID_I_30284 itcm_i_36862 36863 peucedanocoumarin,i 92171231 CC[C@@H](C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CC[C@@H](C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_27844 itcm_i_36863 36864 α-cedren-12-ol 92178643 CC1([C@H]2CC[C@@]3(C2)C[C@H](C[C@H]3C1=C)CO)C CC1([C@H]2CC[C@@]3(C2)C[C@H](C[C@H]3C1=C)CO)C 0 TCMID_I_3353 itcm_i_36864 36865 3β-angeloyloxy-8,12-epoxy-12α-hydroxy-8β-methoxyeremophil-7(11)-en-14β,6α-olide 92227217 CCCCC/C=C\C/C=C/CCCCCCCC1=N[C@@](CO1)(C)CO CCCCC/C=C\C/C=C/CCCCCCCC1=N[C@@](CO1)(C)CO 0 TCMID_I_1219 itcm_i_36865 36866 acetylmyricadiol 92249812 CC(=C)C(=O)O[C@@H]1C[C@@]23[C@@H](O2)C[C@@H](CO[C@@H]3O)[C@@H]4[C@@H](O4)[C@@H]5[C@@H]1C(=C)C(=O)O5 CC(=C)C(=O)O[C@@H]1C[C@@]23[C@@H](O2)C[C@@H](CO[C@@H]3O)[C@@H]4[C@@H](O4)[C@@H]5[C@@H]1C(=C)C(=O)O5 0 TCMID_I_471 itcm_i_36866 36867 β-vetivone 92253343 C[C@@H]1CC(=O)C=C([C@H]2[C@@H]1CC(=C(C)C)C2)C C[C@@H]1CC(=O)C=C([C@H]2[C@@H]1CC(=C(C)C)C2)C 0 TCMID_I_22425 itcm_i_36867 36868 rel-(1s,2r,4r,8r)-p-menthane-1,2,8,9-tetrol 92288760 C[C@]1(CC[C@@H](C[C@@H]1O)[C@@](C)(CO)O)O C[C@]1(CC[C@@H](C[C@@H]1O)[C@@](C)(CO)O)O 0 TCMID_I_13726 itcm_i_36868 36869 annuionone g 92467541 C[C@H](C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)O C[C@H](C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)O 0 TCMID_I_1338 itcm_i_36869 36870 (1r,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 92467558 C[C@]1(CC[C@H](C[C@@H]1O)[C@](C)(CO)O)O C[C@]1(CC[C@H](C[C@@H]1O)[C@](C)(CO)O)O 0 TCMID_I_13725 itcm_i_36870 36871 plumbagicacid 92468469 C[C@@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O C[C@@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O 1 TCMID_I_17553 itcm_i_36871 36872 xanthohumold 92469725 CC(=C)[C@@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O CC(=C)[C@@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O 2 TCMID_I_22748 itcm_i_36872 36873 2α,3α-dihydroxyolean-12-en-28-oicacid 92472177 C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C 0 TCMID_I_6057 | TCMID_I_28287 itcm_i_36873 36874 13,16α,17-trihydroxy-ent-9(11)-kauren-19-oicacid 92836087 C[C@]12CC[C@@H]3[C@@]45CC[C@H](C[C@]4(CC[C@]3([C@@H]1CC[C@@H]2C(=O)O)OC5)O)O C[C@]12CC[C@@H]3[C@@]45CC[C@H](C[C@]4(CC[C@]3([C@@H]1CC[C@@H]2C(=O)O)OC5)O)O 0 TCMID_I_21741 | TCMID_I_28457 | TCMID_I_28968 itcm_i_36874 36875 bufodihydroxycholanicacid 92849605 C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_2719 | TCMID_I_30685 itcm_i_36875 36876 (?)-munitagine 92856799 CN1[C@H]2CC3=C([C@@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O CN1[C@H]2CC3=C([C@@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O 2 TCMID_I_15067 itcm_i_36876 36877 3,6,6-trimethyl bicyclo[3.1.1]-2-heptanol 92860801 C[C@@H]1C[C@H]2C[C@@H]([C@@H]1O)C2(C)C C[C@@H]1C[C@H]2C[C@@H]([C@@H]1O)C2(C)C 0 TCMID_I_21927 itcm_i_36877 36878 l-planinin 92966415 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC 2 TCMID_I_17490 itcm_i_36878 36879 (2R)- eriodictyol-7-O-β-D- glucopyranoside 92966431 C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O 2 TCMID_I_39073 itcm_i_36879 36880 (+)-praeruptorin,b 93473959 C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C 2 TCMID_I_29328 itcm_i_36880 36881 (10r)-15-methoxypinusolidicacid 93476677 C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C[C@@H](OC3=O)OC)(C)C(=O)O C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C[C@@H](OC3=O)OC)(C)C(=O)O 0 TCMID_I_14062 itcm_i_36881 36882 (2s)-propane-1,2-diol 1-o-β-d-glucopyranoside 93493141 C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_17897 itcm_i_36882 36883 quercetin-3-o-galactopyranoside 94005022 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O 3 TCMID_I_30313 itcm_i_36883 36884 soyasphingosine b 94840648 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O 0 TCMID_I_20115 itcm_i_36884 36885 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-phthalene 94854330 CC(=C)[C@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C CC(=C)[C@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C 0 TCMID_I_28894 itcm_i_36885 36886 syringetin-3-o-β-d-glucoside 94858662 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_20547 | TCMID_I_26468 itcm_i_36886 36887 (2s,3s,4r)-n-[2-(1,3,4-trihydroxy-octadecan-yl)]-octadecamamide 94937693 CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O 0 TCMID_I_21804 itcm_i_36887 36888 ent-trachyloban-3β-ol 95118005 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)C)CO C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)C)CO 0 TCMID_I_21481 itcm_i_36888 36889 oleuropeinicacid 95224355 COC(=O)C1=CO[C@H](/C(=C\C(=O)O)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H](/C(=C\C(=O)O)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 TCMID_I_16071 itcm_i_36889 36890 lithospermicacid 95224953 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O 3 TCMID_I_12919 itcm_i_36890 36891 3'(s)-angeroyloxy-4'(r)-isovaleryloxy-3',4'-di-hydroxanthyletin 95224964 C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C 2 TCMID_I_1239 itcm_i_36891 36892 taraxinic acid 1'-o-beta-d-glucopyranoside 95392279 C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2 0 TCMID_I_24389 itcm_i_36892 36893 1-o-(9z,12z-octadecadienoyl)-3-o-(9z-octa-decenoyl)glycerol 95858727 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O 0 TCMID_I_15936 itcm_i_36893 36894 curcuminol g 96084337 C[C@H]1CC/C=C(\C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)/C C[C@H]1CC/C=C(\C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)/C 0 TCMID_I_26315 itcm_i_36894 36895 (12Z)-9,10,11-Trihydroxy-octadecadienoic acid 96355400 CCCCC/C=C\[C@@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O CCCCC/C=C\[C@@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O 0 TCMID_I_42272 itcm_i_36895 36896 ω-hydroxycapsaicin 96361209 C[C@H](CO)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC C[C@H](CO)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 TCMID_I_9887 itcm_i_36896 36897 2,6,11-timethyl-dodecane 97046604 C[C@@H](CCCCC(C)C)CCCC(C)C C[C@@H](CCCCC(C)C)CCCC(C)C 0 TCMID_I_30011 itcm_i_36897 36898 methyl8α-(z-2-hydroxymethyl-4-acetoxybut-2-enoyloxy)-6α,15-dihydroxyelema-1,3,11(13)-trien-12-oate 97301589 CC(=O)OC/C=C(/CO)\C(=O)O[C@H]1C[C@@]([C@@H]([C@H]([C@@H]1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C CC(=O)OC/C=C(/CO)\C(=O)O[C@H]1C[C@@]([C@@H]([C@H]([C@@H]1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C 0 TCMID_I_14506 itcm_i_36898 36899 neomanogenin 97301590 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_15424 itcm_i_36899 36900 isobrasiliensophyllicacid c 97302345 CC[S@@](=O)C1=C([C@H]([C@H]2[C@@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5 CC[S@@](=O)C1=C([C@H]([C@H]2[C@@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5 3 TCMID_I_11261 itcm_i_36900 36901 isorhamnetin-3-o-beta-d-rutinoside 97543949 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 TCMID_I_28229 | TCMID_I_28380 itcm_i_36901 36902 humuleneone-ii 97548290 C/C/1=C/CC(/C=C\CC(=C)C(=O)CC1)(C)C C/C/1=C/CC(/C=C\CC(=C)C(=O)CC1)(C)C 0 TCMID_I_31124 itcm_i_36902 36903 (?)-usnicacid 98044035 CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)[C@@H](C3=O)C(=O)C)O2)C)C(=O)C)O CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)[C@@H](C3=O)C(=O)C)O2)C)C(=O)C)O 1 TCMID_I_22265 | TCMID_I_22266 itcm_i_36903 36904 (25r)-3β-[(o-β-d-glucopyranosyl-(1→3)-o-β-d-glucopyranosyl-(1→2)-o-[o-α-l-rhamno-pyranosyl-(1→4)-β-d-glucopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→4)-β-d-ga-lactopyranosyl)oxy]-5α-spirostan-12-one 98050474 C/C=C(/C)\C(=O)O[C@@H]1C(=C)[C@@H]2CC[C@H]3[C@@]1(C2)CC[C@@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C C/C=C(/C)\C(=O)O[C@@H]1C(=C)[C@@H]2CC[C@H]3[C@@]1(C2)CC[C@@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C 0 TCMID_I_8652 itcm_i_36904 36905 orientalide 98050571 CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C 0 TCMID_I_16176 itcm_i_36905 36906 jasminoside A 98050833 CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_33779 itcm_i_36906 36907 2α-hydroxyeupatolide 98051307 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@@H](C1)O)/C)O)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@@H](C1)O)/C)O)C(=C)C(=O)O2 0 TCMID_I_10113 itcm_i_36907 36908 (2s)-1-o-(9z,12z-octadeca-dien-noyl)-3-o-β-d-galactopyranosyl-glycerol 98065610 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_15930 itcm_i_36908 36909 d-mannuronicacid 98092828 C(=O)[C@@H]([C@H]([C@H]([C@H](C(=O)O)O)O)O)O C(=O)[C@@H]([C@H]([C@H]([C@H](C(=O)O)O)O)O)O 0 TCMID_I_13502 itcm_i_36909 36910 (ent-2α,7β,13e)2,7-dihydroxy-3,13-clerodadien-15-oicacid 98183304 C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@@]45[C@@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@@]45[C@@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O 0 TCMID_I_5791 itcm_i_36910 36911 julibroside j24 98467927 CCCCCCCC/C=C/C/C=C/C=C/[C@@H](CCCC(=O)O)O CCCCCCCC/C=C/C/C=C/C=C/[C@@H](CCCC(=O)O)O 0 TCMID_I_11935 itcm_i_36911 36912 6ξ-methoxypiperidin-2-one 98593675 CO[C@@H]1CCCC(=O)N1 CO[C@@H]1CCCC(=O)N1 0 TCMID_I_14064 itcm_i_36912 36913 reserpinine 1 98632849 C[C@@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC C[C@@H]1[C@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC 2 TCMID_I_18619 itcm_i_36913 36914 (3β,5α,8α,22E,24R)-5,8-Epidioxyergosta-6,22-dien-3-ol 98670980 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 TCMID_I_41289 itcm_i_36914 36915 5beta-hydroxyresiniferonol-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-2e-decenoate 99567724 CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@@H](C)CCCC(C)C)C)C CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@@H](C)CCCC(C)C)C)C 1 TCMID_I_28366 itcm_i_36915 36916 taraxasteryl,acetate 99738483 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C 0 TCMID_I_29530 itcm_i_36916 36917 chebulinicacid 99865079 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 4 TCMID_I_3493 itcm_i_36917 36918 (4E,8E)-N-D-2'-hydroxypalmitoyl-1-O-β-D-glucopyranosyl-9-methyl-4,8-spingodienine 100912132 CCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O CCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O 0 TCMID_I_37169 itcm_i_36918 36919 delphinidin-3-o-[6-o-(p-coumaroyl)-β-d-glu-copyranoside]-5-o-[4-o-acetyl-6-o-malonyl-β-d-glucopyranoside] 100916165 CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)COC(=O)CC(=O)O CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)COC(=O)CC(=O)O 4 TCMID_I_5016 itcm_i_36919 36920 tataramide A 100916556 COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O 4 TCMID_I_32322 | TCMID_I_32323 | TCMID_I_38647 itcm_i_36920 36921 (1r,2r,4s)-2-hydroxy-1,8-cineoleβ-d-glucopy-ranoside 100917677 C[C@@]12CC[C@@H](C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C C[C@@]12CC[C@@H](C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C 0 TCMID_I_9906 | TCMID_I_41249 itcm_i_36921 36922 palustroside ii 100918547 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_16569 itcm_i_36922 36923 palustroside iii 100918548 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_16570 itcm_i_36923 36924 5-epicadense 100925079 CC1=C2[C@H](/C(=C(/[C@H](C[C@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C CC1=C2[C@H](/C(=C(/[C@H](C[C@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C 0 TCMID_I_6849 | TCMID_I_3056 itcm_i_36924 36925 vincovalinine 100925385 CC[C@]1(C[C@@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O CC[C@]1(C[C@@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O 3 TCMID_I_34378 itcm_i_36925 36926 hydroxyframoside 100926556 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC=C(C=C4)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC=C(C=C4)O 2 TCMID_I_32324 itcm_i_36926 36927 framoside 100926557 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C1[C@@H]([C@@H](C(=O)O1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4O)OCO5 C1[C@@H]([C@@H](C(=O)O1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4O)OCO5 2 TCMID_I_10163 itcm_i_36946 36947 repandinin 100935546 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O 4 TCMID_I_39018 itcm_i_36947 36948 baiyecrystal b 100937098 CC(=O)O[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O CC(=O)O[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O 0 TCMID_I_2117 itcm_i_36948 36949 baiyecrystal c 100937099 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CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@](C([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@](C([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_37483 | TCMID_I_15435 itcm_i_36998 36999 Desacylescin II 100978488 CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)O)CO)(C)C)O CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_38066 itcm_i_36999 37000 34-hydroxytetratriacontanylferulate 100978500 COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O 1 TCMID_I_10759 itcm_i_37000 37001 34-o-acetyltetratriacontanylferulate 100978501 CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC 1 TCMID_I_523 itcm_i_37001 37002 phlomisethanoside 100978506 COC1=C(C=CC(=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OCCC4=CC=C(C=C4)O)CO)O)O)O)O COC1=C(C=CC(=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OCCC4=CC=C(C=C4)O)CO)O)O)O)O 2 TCMID_I_17150 itcm_i_37002 37003 carduchorone 100978528 C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](C[C@@H]5[C@H]4N(C2=O)C)C(=C)C6 C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](C[C@@H]5[C@H]4N(C2=O)C)C(=C)C6 0 TCMID_I_3191 itcm_i_37003 37004 delcarduchol 100978529 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=C(C(=C4C3=O)O)O)OC)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=C(C(=C4C3=O)O)O)OC)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 TCMID_I_18300 itcm_i_37007 37008 6-methoxyquercetin-3-o-β-d-6''(p-coumaroyl)glucopyranoside 100978780 COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C=C5)O)O)O COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C=C5)O)O)O 4 TCMID_I_14075 itcm_i_37008 37009 aquilegioside b 100978846 CC1C=C[C@H](OC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O 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CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C 0 TCMID_I_12241 itcm_i_37109 37110 (?)-epiafzelechin-4-(2-hydroxyethyl)thio ether 101021079 C1=CC(=CC=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O)O C1=CC(=CC=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)SCCO)O)O 2 TCMID_I_6822 itcm_i_37110 37111 anhydroxyharringtonine 101022088 CC1(CCC(O1)(CC(=O)OC)C(=O)O[C@H]2[C@H]3C4=CC5=C(C=C4CCN6[C@@]3(CCC6)C=C2OC)OCO5)C CC1(CCC(O1)(CC(=O)OC)C(=O)O[C@H]2[C@H]3C4=CC5=C(C=C4CCN6[C@@]3(CCC6)C=C2OC)OCO5)C 1 TCMID_I_24975 | TCMID_I_1270 itcm_i_37111 37112 13βh-malabaricatriene 101022604 CC(=CCC/C(=C/CCC(=C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C CC(=CCC/C(=C/CCC(=C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C 0 TCMID_I_13407 itcm_i_37112 37113 (2e)-2,6-dimethyl-2,5-heptadienoicacidβ-d-glucopyranosyl ester 101022925 CC(=CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C CC(=CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C 0 TCMID_I_6354 itcm_i_37113 37114 polystachyne b 101022939 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 1 TCMID_I_17669 itcm_i_37114 37115 polystachyne c 101022940 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@@H]3C[C@@H]5[C@H]([C@H]4[C@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 1 TCMID_I_17670 itcm_i_37115 37116 polystachyne d 101022941 C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C[C@H]3C(=O)OC4)C6=COC=C6 C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C[C@H]3C(=O)OC4)C6=COC=C6 1 TCMID_I_17671 itcm_i_37116 37117 polystachyne e 101022942 C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C=C3C(=O)OC4)C6=COC=C6 C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C=C3C(=O)OC4)C6=COC=C6 1 TCMID_I_17673 itcm_i_37117 37118 voamatin c 101023211 CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@H](OC1(C)C)C=O)(C(=O)[C@H]3C[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@H](OC1(C)C)C=O)(C(=O)[C@H]3C[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C 1 TCMID_I_22584 itcm_i_37118 37119 voamatin d 101023212 CC(=O)O[C@@H]1[C@H]2[C@@]([C@H](OC([C@@H]1OC(=O)/C=C/C3=CC=CC=C3)(C)C)C=O)(C(=O)[C@H]4C[C@]5([C@@H](OC(=O)C[C@@]5(C4=C)O2)C6=COC=C6)C)C CC(=O)O[C@@H]1[C@H]2[C@@]([C@H](OC([C@@H]1OC(=O)/C=C/C3=CC=CC=C3)(C)C)C=O)(C(=O)[C@H]4C[C@]5([C@@H](OC(=O)C[C@@]5(C4=C)O2)C6=COC=C6)C)C 2 TCMID_I_22585 itcm_i_37119 37120 bospectin d 4''-β-glucoside 101023250 C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)O[C@@H](C)[C@@H](C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)OC)C C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)O[C@@H](C)[C@@H](C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)OC)C 3 TCMID_I_2544 itcm_i_37120 37121 grevirobstol b 101023289 C1CCCCCCCCC2=C(C(=CC(=C2)O)O)OC3=CC(=CC(=C3)O)CCCCCCC1 C1CCCCCCCCC2=C(C(=CC(=C2)O)O)OC3=CC(=CC(=C3)O)CCCCCCC1 2 TCMID_I_8998 itcm_i_37121 37122 grevirobstol c 101023290 C1CCCC2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCC/C=C\C/C=C/CC1)O C1CCCC2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCC/C=C\C/C=C/CC1)O 2 TCMID_I_8999 itcm_i_37122 37123 15-o-β-d-glucopyranosyl-11β,13-dihydro-urospermal a 101024172 C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O 0 TCMID_I_8614 itcm_i_37123 37124 6-methoxy-7-o-β-d-(4'-methoxy)glucopyrano-syl coumarin 101024380 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC5=CC6=CC=CC=C6OC5=O)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC5=CC6=CC=CC=C6OC5=O)O)O)O)O)O)O 5 TCMID_I_13988 itcm_i_37124 37125 metaplexigenin-3-o-β-d-oleandropyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyra-noside 101024566 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C)C)C)C)C)OC)O 0 TCMID_I_13810 itcm_i_37125 37126 12-o-nicotinoyllineolon 3-o-β-d-oleandropyra-nosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopy-ranoside 101024570 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O 1 TCMID_I_15524 itcm_i_37126 37127 deacylmetaplexigenin 3-o-β-d-oleandropyra-nosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxo-pyranoside 101024571 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)O)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)O)C)C)C)C)OC)O 0 TCMID_I_4796 | TCMID_I_13197 itcm_i_37127 37128 rostratamine 3-o-β-d-oleandropyra-nosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyra-noside 101024572 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O 1 TCMID_I_18922 itcm_i_37128 37129 15-β-hydroxylineolon 3-o-β-d-oleandropyra-262nosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxo-pyranoside 101024573 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](C[C@H]([C@@]8([C@@]7(CC=C6C5)O)O)O)C(=O)C)C)O)C)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](C[C@H]([C@@]8([C@@]7(CC=C6C5)O)O)O)C(=O)C)C)O)C)C)C)C)OC)O 0 TCMID_I_10331 itcm_i_37129 37130 metaplexigenin-3-o-β-d-glucopyranosyl-(1→4)-β-d-oleandropyranosyl-(1→4)-β-d-digitoxo-pyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranoside 101024577 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)O 0 TCMID_I_13808 itcm_i_37130 37131 15-β-hydroxylineolon 3-o-β-d-allopyranosyl-(1→4)-β-d-oleandropyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyrano-syl-(1→4)-β-d-digitoxopyranoside 101024579 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@H](C[C@H]([C@@]5([C@@]4(CC=C3C2)O)O)O)C(=O)C)C)O)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@H](C[C@H]([C@@]5([C@@]4(CC=C3C2)O)O)O)C(=O)C)C)O)C)O)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)O 0 TCMID_I_10327 itcm_i_37131 37132 15-β-hydroxylineolon 3-o-β-d-oleandropyra-nosyl-(1→4)-β-d-oleandropyranosyl-(1→4)-β-d-cymaropyranosyl-(1→4)-β-d-cymaro-pyranoside 101024583 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](C[C@H]([C@@]8([C@@]7(CC=C6C5)O)O)O)C(=O)C)C)O)C)C)C)C)OC)O 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C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C7=CN=CC=C7)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C7=CN=CC=C7)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O 1 TCMID_I_15522 itcm_i_37135 37136 metaplexigenin-3-o-β-d-glucopyranosyl-(1→4)-β-d-oleandropyranosyl-(1→4)-β-d-digitoxo-pyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-cymaropyranoside 101024593 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O 0 TCMID_I_13807 itcm_i_37136 37137 12-o-acetyllineolon-3-o-β-d-oleandropyranos-yl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-digitoxopyranosyl-(1→4)-β-d-cymaropyrano-side 101024596 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@H](CC[C@@]8([C@@]7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C)C)C)C)C)OC)O 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37166 (22s)-cholest-5-ene-3β,11α,16β,22-tetrol 16-o-{2-o-acetyl-3-o-(p-methoxybenzoyl)-α-l-rhamnopyranoside} 101036741 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC=C(C=C6)OC)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC=C(C=C6)OC)O 1 TCMID_I_3580 itcm_i_37166 37167 iso-pyrethrinII 101037944 C/C=C/C=C/C1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C C/C=C/C=C/C1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C 0 TCMID_I_34538 itcm_i_37167 37168 lespedezol a5 101040104 CC(=CCC/C(=C/CC1=C(C(=C(C2=C1OC3=C2COC4=C3C=CC(=C4)O)C(=O)OC)O)O)/C)C CC(=CCC/C(=C/CC1=C(C(=C(C2=C1OC3=C2COC4=C3C=CC(=C4)O)C(=O)OC)O)O)/C)C 3 TCMID_I_12680 itcm_i_37168 37169 lespedezol a6 101040105 CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)/C)C CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)/C)C 4 TCMID_I_12681 itcm_i_37169 37170 lespedezol e1 101040110 CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)/C)C 3 TCMID_I_12694 itcm_i_37170 37171 lespedezol d 101040112 COC1=C(C=C(C(=C1)C2COC3=C(C2=O)C=CC(=C3)O)O)O COC1=C(C=C(C(=C1)C2COC3=C(C2=O)C=CC(=C3)O)O)O 2 TCMID_I_12686 itcm_i_37171 37172 lespedezol e 101040113 CC1=C(C2=C(C=C1O)OCC(C2=O)C3=CC(=C(C=C3O)O)OC)O CC1=C(C2=C(C=C1O)OCC(C2=O)C3=CC(=C(C=C3O)O)OC)O 2 TCMID_I_12693 itcm_i_37172 37173 lespedezol f1 101040114 C1C2=C(C=C(C=C2)O)OC=C1C3=C(C=C(C=C3)O)O C1C2=C(C=C(C=C2)O)OC=C1C3=C(C=C(C=C3)O)O 2 TCMID_I_12696 itcm_i_37173 37174 lespedezol g1 101040115 COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)O COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)O 2 TCMID_I_12697 itcm_i_37174 37175 (2s,3s,1's,2'r)-and(2s,3s,1'r,2'r)-2,3-dihydro-5-(1',2'-dihydroxypropyl)-2-(4-hydroxy-3-me-thoxyphenyl)-7-methoxy-3-methylbenzofuran 101040776 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)[C@H]([C@@H](C)O)O)C3=CC(=C(C=C3)O)OC C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)[C@H]([C@@H](C)O)O)C3=CC(=C(C=C3)O)OC 2 TCMID_I_5596 itcm_i_37175 37176 (2s,3s,1's,2'r)-and(2s,3s,1'r,2'r)-2,3-dihydro-5-(1',2'-dihydroxypropyl)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methylbenzofuran 101040777 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)[C@H]([C@@H](C)O)O)C3=CC(=C(C=C3)OC)OC C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)[C@H]([C@@H](C)O)O)C3=CC(=C(C=C3)OC)OC 2 TCMID_I_5595 itcm_i_37176 37177 Hydroxytriacontane 101041119 CCC/C=C(\C)/CCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)O CCC/C=C(\C)/CCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)O 0 TCMID_I_32334 itcm_i_37177 37178 jusmicranthin 101041139 C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(OC5=O)O)C=CC6=C4OCO6 C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(OC5=O)O)C=CC6=C4OCO6 3 TCMID_I_11969 itcm_i_37178 37179 agave america compound 3 101044247 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1 0 TCMID_I_714 itcm_i_37179 37180 8α-isobutyryloxyanthemolide a 101047215 CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)O)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)O)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C 0 TCMID_I_11295 itcm_i_37180 37181 8-deoxy-9-o-acetylanthemolide b 101047216 CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@H]([C@]1(C)O)C=C[C@@]3(C)OO)OC(=O)C2=C CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@H]([C@]1(C)O)C=C[C@@]3(C)OO)OC(=O)C2=C 0 TCMID_I_5147 itcm_i_37181 37182 8-o-tigloyl-9-o-acetylanthemolide b 101047217 C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C 0 TCMID_I_21357 itcm_i_37182 37183 8α-propionyloxyanthemolide c 101047219 CCC(=O)O[C@@H]1[C@@H]2[C@@H](C3=C([C@@H](C[C@H]3[C@]([C@@H]1OC(=O)C)(C)O)O)C)OC(=O)C2=C CCC(=O)O[C@@H]1[C@@H]2[C@@H](C3=C([C@@H](C[C@H]3[C@]([C@@H]1OC(=O)C)(C)O)O)C)OC(=O)C2=C 0 TCMID_I_17918 itcm_i_37183 37184 8α-isobutyryloxyanthemolide c 101047220 CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(C)C)OC(=O)C)(C)O CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(C)C)OC(=O)C)(C)O 0 TCMID_I_11296 itcm_i_37184 37185 8α-tigloyloxyanthemolide c 101047221 C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H](C3=C([C@@H](C[C@H]3[C@]([C@@H]1OC(=O)C)(C)O)O)C)OC(=O)C2=C C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@@H](C3=C([C@@H](C[C@H]3[C@]([C@@H]1OC(=O)C)(C)O)O)C)OC(=O)C2=C 0 TCMID_I_21363 itcm_i_37185 37186 anthemolide f 101047222 CC1=C2[C@@H](C[C@H]1OO)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(C)C)OC(=O)C)(C)O CC1=C2[C@@H](C[C@H]1OO)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(C)C)OC(=O)C)(C)O 0 TCMID_I_1357 itcm_i_37186 37187 randiasaponin ii 101053002 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 0 TCMID_I_18521 itcm_i_37187 37188 randiasaponin v 101053003 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@](C(CC7)(C)C)(C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O 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C1=CC(=CC=C1[C@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C\C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O C1=CC(=CC=C1[C@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C\C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_13610 itcm_i_37244 37245 labadoside 101093581 CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C 4 TCMID_I_12396 itcm_i_37245 37246 orientaloside 101093582 CC1=CC2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C1C(=O)C)O CC1=CC2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C1C(=O)C)O 2 TCMID_I_16184 itcm_i_37246 37247 madolin w 101093875 C/C/1=C/CC/C(=C\[C@H]2C[C@@]2([C@H](CC1)O)C)/C=O C/C/1=C/CC/C(=C\[C@H]2C[C@@]2([C@H](CC1)O)C)/C=O 0 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37257 sanggenon l 101098713 CC(=CCC1=C2C(=C(C3=C1O[C@@]4(C5=C(C=C(C=C5)O)O[C@@]4(C3=O)O)CC=C(C)C)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@]4(C5=C(C=C(C=C5)O)O[C@@]4(C3=O)O)CC=C(C)C)O)C=CC(O2)(C)C)C 2 TCMID_I_19252 itcm_i_37257 37258 saponin 3 101099827 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_19320 itcm_i_37258 37259 pyramidatin b 101099879 C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)OC)O)OC)OC C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)OC)O)OC)OC 2 TCMID_I_18228 itcm_i_37259 37260 pyramidatin d 101099880 C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)O)OC)OC)OC C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)O)OC)OC)OC 2 TCMID_I_18230 itcm_i_37260 37261 pyramidatin c 101099881 C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)OC)OC)OC)O C[C@@H]1[C@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]1OC2)OC)OC)OC)OC)OC)O 2 TCMID_I_18229 | TCMID_I_18231 itcm_i_37261 37262 pyramidatin g 101099883 C[C@@H]1[C@H]2CC3=CC4=C(C(=C3C5=C(C(=C(C=C5[C@@H]1OC2)OC)OC)OC)OC)OCO4 C[C@@H]1[C@H]2CC3=CC4=C(C(=C3C5=C(C(=C(C=C5[C@@H]1OC2)OC)OC)OC)OC)OCO4 2 TCMID_I_18233 itcm_i_37262 37263 atranone f 101100080 C/C/1=C\2/[C@](CC(=O)O2)([C@H](/C(=C\C[C@@H]3C(=CC(=O)O[C@]3(CC1)C)C(C)C)/C)OC(=O)C)O C/C/1=C\2/[C@](CC(=O)O2)([C@H](/C(=C\C[C@@H]3C(=CC(=O)O[C@]3(CC1)C)C(C)C)/C)OC(=O)C)O 0 TCMID_I_1988 itcm_i_37263 37264 hemeroside b 101101525 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_9341 | TCMID_I_39572 itcm_i_37264 37265 1α,2α,6β-triacetoxy-8β-isobutanoyloxy-9β-(β-furancarbonyloxy)-13-(α-methyl)butanoyloxy-4β-hydroxy-β-dihydroagarofuran 101102915 CCC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@]13[C@@H]([C@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C CCC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@]13[C@@H]([C@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C 1 TCMID_I_21510 itcm_i_37265 37266 asiaticoside C 101103169 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)COC(=O)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)COC(=O)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O 0 TCMID_I_36622 itcm_i_37266 37267 kuhistanol e 101103880 C/C(=C\CC1=C(C=CC(=C1)C(=O)O)O)/CC[C@@H]2[C@]3(CC[C@@H](C2(C)C)O3)C C/C(=C\CC1=C(C=CC(=C1)C(=O)O)O)/CC[C@@H]2[C@]3(CC[C@@H](C2(C)C)O3)C 1 TCMID_I_12319 itcm_i_37267 37268 parvifolol c 101105758 C1=CC2=C(C=C1O)O[C@H]([C@H]3[C@@H]2[C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O C1=CC2=C(C=C1O)O[C@H]([C@H]3[C@@H]2[C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O 4 TCMID_I_16678 itcm_i_37268 37269 baenzigeroside b 101105821 C[C@@]12C[C@H](OC(=O)[C@@H]1[C@H]3C[C@@]([C@H]2CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)([C@H](O3)C(=O)OC)C)C5=COC=C5 C[C@@]12C[C@H](OC(=O)[C@@H]1[C@H]3C[C@@]([C@H]2CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)([C@H](O3)C(=O)OC)C)C5=COC=C5 1 TCMID_I_2100 itcm_i_37269 37270 2alpha,3 alpha,23-trihydroxyurs-12,19(29)-dien-28-oic acid beta-d-glucopyranosyl ester 101106492 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1=C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1=C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_30501 itcm_i_37270 37271 (?)-isolariciresinol-4-o-β-d-glucopyranoside 101106755 COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 2 TCMID_I_11478 | TCMID_I_12517 itcm_i_37271 37272 cordiaketal b 101109198 C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1O)O)COC(=O)C)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C 0 TCMID_I_4040 itcm_i_37272 37273 fargoside b 101109454 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@]3([C@@H]4CC[C@@]5([C@@H]([C@]4(CC[C@@H]3O)C)CC=C6[C@]5(CC[C@@]7([C@H]6C[C@](CC7)(C)O)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@]3([C@@H]4CC[C@@]5([C@@H]([C@]4(CC[C@@H]3O)C)CC=C6[C@]5(CC[C@@]7([C@H]6C[C@](CC7)(C)O)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O 0 TCMID_I_7723 itcm_i_37273 37274 fargoside c 101109455 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O 0 TCMID_I_7724 itcm_i_37274 37275 fargoside d 101109456 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O 0 TCMID_I_7725 itcm_i_37275 37276 fargoside e 101109457 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O 0 TCMID_I_7726 itcm_i_37276 37277 phlomisflavoside b 101109944 C1[C@@]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(CO)O 3 TCMID_I_17152 itcm_i_37277 37278 oroboside-3'-methylether 101113358 COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_16201 itcm_i_37278 37279 cis-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane 101113414 COC1=CC(=C(C=C1/C=C/[C@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC COC1=CC(=C(C=C1/C=C/[C@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC 2 TCMID_I_21917 itcm_i_37279 37280 trans-1-(2,4,5-trimethoxy-e-styryl)-2-(2,4,5-tri-methoxy-z-styryl)cyclobutane 101113417 COC1=CC(=C(C=C1/C=C/[C@@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC COC1=CC(=C(C=C1/C=C/[C@@H]2CC[C@H]2/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC 2 TCMID_I_21918 itcm_i_37280 37281 1,2-bis(2,4,5-trimethoxy-z-styryl)cyclobutane 101113418 COC1=CC(=C(C=C1/C=C\C2C(CC2)/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC COC1=CC(=C(C=C1/C=C\C2C(CC2)/C=C\C3=CC(=C(C=C3OC)OC)OC)OC)OC 2 TCMID_I_21916 itcm_i_37281 37282 8-oxo-α-humula-6e,9 e-dien-12-oicacid 101114180 C/C/1=C/CC/C(=C\CC(/C=C\C1=O)(C)C)/C(=O)O C/C/1=C/CC/C(=C\CC(/C=C\C1=O)(C)C)/C(=O)O 0 TCMID_I_16335 | TCMID_I_16336 itcm_i_37282 37283 ochnone 101114189 C1=CC(=CC=C1C2C(C(C(O2)C3=C(C=C(C=C3)O)O)C(=O)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O C1=CC(=CC=C1C2C(C(C(O2)C3=C(C=C(C=C3)O)O)C(=O)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O 4 TCMID_I_15906 itcm_i_37283 37284 sinetirucallol 101117672 C[C@@H](CC[C@@H]1CC1(C)C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@H]5[C@]4(CC[C@H](C5(C)C)O)C)C)C C[C@@H](CC[C@@H]1CC1(C)C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@H]5[C@]4(CC[C@H](C5(C)C)O)C)C)C 0 TCMID_I_19916 itcm_i_37284 37285 (2r-trans)2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol acetate 101117933 CC(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC CC(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC 2 TCMID_I_5640 itcm_i_37285 37286 hederagenin 3-o-(2-o-acetyl-β-d-xylopyra-nosyl)-(1→3)-α-l-rhamnopyranosyl-(1→2)-α-l-arabinopyranoside 101118028 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)O 0 TCMID_I_9260 itcm_i_37286 37287 oleanolicacid 3-o-(4-o-acetyl-β-d-xylopyra-nosyl)-(1→3)-α-l-rhamnopyranosyl-(1→2)-α-l-arabinopyranoside 101118030 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O 0 TCMID_I_16041 itcm_i_37287 37288 (24s)-25-methoxycycloartane-3,beta,24,28-triol 101121170 C[C@H](CC[C@@H](C(C)(C)OC)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C C[C@H](CC[C@@H](C(C)(C)OC)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C 0 TCMID_I_28431 itcm_i_37288 37289 N,N'-Dinitro-1,2-Cyclohexanediamine 101124947 C1CC[C@H]([C@@H](C1)NC=C2C=C(C=C(C2=O)[N+](=O)[O-])[N+](=O)[O-])NC=C3C=C(C=C(C3=O)[N+](=O)[O-])[N+](=O)[O-] C1CC[C@H]([C@@H](C1)NC=C2C=C(C=C(C2=O)[N+](=O)[O-])[N+](=O)[O-])NC=C3C=C(C=C(C3=O)[N+](=O)[O-])[N+](=O)[O-] 0 TCMID_I_41351 itcm_i_37289 37290 2α,5α-dihydroxy-7β,9α,10β,13α-tetraacetoxy-4(20),11-taxadiene 101128631 CC1=C2C(C(C3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(CC1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2C(C(C3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(CC1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_6139 itcm_i_37290 37291 4-o-caffeoylquinicacid methyl ester 101128679 COC(=O)C1(C[C@@H](C([C@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O COC(=O)C1(C[C@@H](C([C@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 TCMID_I_2921 itcm_i_37291 37292 trojanoside i 101129084 CC(=O)O[C@H]1C[C@]2([C@@H]3C[C@@H]([C@@H]4[C@@]5([C@]3(C5)CC[C@@]2([C@H]1[C@]6(CC[C@H](O6)C(C)(C)O)C)C)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)OC(=O)C)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C CC(=O)O[C@H]1C[C@]2([C@@H]3C[C@@H]([C@@H]4[C@@]5([C@]3(C5)CC[C@@]2([C@H]1[C@]6(CC[C@H](O6)C(C)(C)O)C)C)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)OC(=O)C)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C 0 TCMID_I_22030 itcm_i_37292 37293 trojanoside j 101129085 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)OC(=O)C)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H]([C@H](C[C@]7([C@@H]6C[C@@H]([C@H]5C3(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O)[C@]9(CC[C@H](O9)C(C)(C)O)C)C)OC(=O)C)OC(=O)C)O)O)O 0 TCMID_I_22031 itcm_i_37293 37294 trojanoside k 101129086 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 0 TCMID_I_22032 itcm_i_37294 37295 longilene peroxide 101129808 C[C@H]([C@@H]1O[C@@H](CC1)[C@@H]2O[C@H](CC2)[C@H]3O[C@H](CC3)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C C[C@H]([C@@H]1O[C@@H](CC1)[C@@H]2O[C@H](CC2)[C@H]3O[C@H](CC3)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C 0 TCMID_I_12959 itcm_i_37295 37296 sawaradienone 101130133 CC(C)C1=C[C@@]2(CC[C@@H]3[C@](CCCC3(C)C)([C@H](C2=CC1=O)O)O)O CC(C)C1=C[C@@]2(CC[C@@H]3[C@](CCCC3(C)C)([C@H](C2=CC1=O)O)O)O 0 TCMID_I_19414 itcm_i_37296 37297 16alpha,24alpha-dihydroxy-12beta-acetoxy-25,26,27-trinor-16,24-cyclocycloartan-23-one,3beta-o-alpha-l-arabinopyranoside 101130170 C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)O)O C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)O)O 0 TCMID_I_28211 itcm_i_37297 37298 24-hydroxy-12β-acetoxy-25,26,27-trinorcyclo-artan-16,23-dione 3β-o-α-l-arabinopyranoside 101130171 C[C@H](CC(=O)CO)[C@H]1C(=O)C[C@@]2([C@@]1([C@@H](C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)OC(=O)C)C)C C[C@H](CC(=O)CO)[C@H]1C(=O)C[C@@]2([C@@]1([C@@H](C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)OC(=O)C)C)C 0 TCMID_I_9761 | TCMID_I_30235 itcm_i_37298 37299 notoginsenoside,l 101130267 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C 0 TCMID_I_30212 itcm_i_37299 37300 notoginsenoside,m 101130268 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 TCMID_I_28756 itcm_i_37300 37301 cilistol p 101130298 C[C@H]([C@H]1C[C@@]([C@@]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)(C)O)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]67[C@@]5(C(=O)C[C@@H]6C7)C)O)C)O C[C@H]([C@H]1C[C@@]([C@@]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)(C)O)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]67[C@@]5(C(=O)C[C@@H]6C7)C)O)C)O 0 TCMID_I_3641 itcm_i_37301 37302 cilistol pm 101130299 C[C@H]([C@H]1C[C@@]([C@@]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)(C)O)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]67[C@@]5(C(=O)C[C@@H]6C7)C)OC)C)O 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37305 pm-2004-70-458-5 101130898 C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@H]7[C@]([C@@]6(C[C@H]5O)C)(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@H]7[C@]([C@@]6(C[C@H]5O)C)(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_17567 | TCMID_I_22057 itcm_i_37305 37306 20-hydroxyryanodine 101131110 C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)CO)O C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)CO)O 1 TCMID_I_10682 itcm_i_37306 37307 9-hydroxy-9-epi-10-epi-ryanodine 101131111 CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O 1 TCMID_I_10070 itcm_i_37307 37308 (13s)-9,18-dihydroxy-9-epi-10-epi-ryanodine 101131112 CC(CO)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O CC(CO)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O 1 TCMID_I_5868 itcm_i_37308 37309 9,20-dihydroxy-9-epi-10-epi-ryanodine 101131113 CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)CO)O)OC(=O)C6=CC=CN6)O CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@]([C@@H]5O)(C)O)O)O4)O)C)O)CO)O)OC(=O)C6=CC=CN6)O 1 TCMID_I_5869 itcm_i_37309 37310 7-isovaleroylcycloepiatalantin 101135531 CC(C)CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C CC(C)CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@]2(COC3(C)C)[C@@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C 1 TCMID_I_11755 itcm_i_37310 37311 3β-methoxyserrat-13-en-21β-ol 101135539 C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C(C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@@H](C3(C)C)OC)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C(C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@@H](C3(C)C)OC)C 0 TCMID_I_14083 itcm_i_37311 37312 5,7,3 ', 4'-tetrahydroxy isoflavone 101137054 CC(C)(CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O CC(C)(CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O 3 TCMID_I_42242 itcm_i_37312 37313 isoboldine-β-n-oxide 101140028 C[N@+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)O)O)OC)[O-] C[N@+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)O)O)OC)[O-] 2 TCMID_I_11254 itcm_i_37313 37314 1-hydroxycryprochine 101140029 CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CC[C@H](C=C4)O)O)OC CN1CCC2=CC(=C(C3=C2[C@H]1C[C@]34CC[C@H](C=C4)O)O)OC 1 TCMID_I_9947 itcm_i_37314 37315 (e)-2-hexenyl-β-d-glucopyranoside 101142750 C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)/CO C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)/CO 1 TCMID_I_9526 itcm_i_37315 37316 hellebortin b 101143650 CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 1 TCMID_I_9326 itcm_i_37316 37317 hellebortin c 101143651 CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 1 TCMID_I_9327 itcm_i_37317 37318 (?)-12-hydroxycrychine 101148425 CN1[C@@H]2CC3=CC4=C(C=C3[C@@]1(CC5=CC6=C(C=C25)OCO6)O)OCO4 CN1[C@@H]2CC3=CC4=C(C=C3[C@@]1(CC5=CC6=C(C=C25)OCO6)O)OCO4 2 TCMID_I_9946 itcm_i_37318 37319 merrilliortholactone 101151011 C[C@@]1(CC[C@]2([C@]13C[C@]4(OC[C@@]2([C@@]([C@@H]([C@H]3O)O4)(C)O)C)O)O)O C[C@@]1(CC[C@]2([C@]13C[C@]4(OC[C@@]2([C@@]([C@@H]([C@H]3O)O4)(C)O)C)O)O)O 0 TCMID_I_26890 itcm_i_37319 37320 cycloparviflorolide 101151014 C[C@H]1CC[C@]23[C@@]14C[C@](O2)([C@]([C@]3(COC(=O)[C@@H]4O)C)(C)O)O C[C@H]1CC[C@]23[C@@]14C[C@](O2)([C@]([C@]3(COC(=O)[C@@H]4O)C)(C)O)O 0 TCMID_I_35148 itcm_i_37320 37321 (25r)-spirost-5-en-3b ,17a-diol-3-o-b-d-glucopyranosyl-(1-3)-[a-lrhamnopyranosyl-(1-2)]-b-d-glucopyranoside 101151875 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1 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C[C@H]([C@H]1C[C@@H]([C@](O1)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)[C@H]3C(=O)C[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C C[C@H]([C@H]1C[C@@H]([C@](O1)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)[C@H]3C(=O)C[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C 0 TCMID_I_1549 itcm_i_37323 37324 valoneaic acid dilactone 101156920 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5=C(C(=C(C(=C5)C(=O)O)O)O)O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5=C(C(=C(C(=C5)C(=O)O)O)O)O 5 TCMID_I_34793 itcm_i_37324 37325 ganbajunin c 101157244 C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O 5 TCMID_I_8131 itcm_i_37325 37326 ganbajunin e 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2-o-deacetylorthosiphol j 101228590 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)([C@@H]4[C@@]1(C(=O)[C@@](CC4=O)(C)C=C)O)C 1 TCMID_I_4760 itcm_i_37442 37443 diarylheptanoid cpb-51-262-1 101228595 COC1=C2C=CC(=C1)CCCCC(=O)[C@H](CC3=CC(=C(C=C3)O)O2)O COC1=C2C=CC(=C1)CCCCC(=O)[C@H](CC3=CC(=C(C=C3)O)O2)O 2 TCMID_I_5372 itcm_i_37443 37444 dolabeserpenoicacid a 101229719 C/C/1=C/C[C@@]2(CC=C([C@H]2CC/C(=C\CC1)/C(=O)O)C(C)C)C C/C/1=C/C[C@@]2(CC=C([C@H]2CC/C(=C\CC1)/C(=O)O)C(C)C)C 0 TCMID_I_6548 itcm_i_37444 37445 trilobatin e 101231534 C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=C(C(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)C5=C6C=C([C@H]([C@@H](C6=CC(=C5O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(=O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=C(C(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)C5=C6C=C([C@H]([C@@H](C6=CC(=C5O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(=O)O)O)O 4 TCMID_I_21864 itcm_i_37445 37446 trilobatin f 101231535 C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6[C@@H]([C@H]5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6[C@@H]([C@H]5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O 4 TCMID_I_21865 itcm_i_37446 37447 trilobatin g 101231536 C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6[C@@H]([C@H]5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6[C@@H]([C@H]5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O)O 4 TCMID_I_21866 itcm_i_37447 37448 trilobatin j 101231539 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@H](OC(=CC2OC(=O)[C@H]3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC5C=C(O[C@@H]([C@@H]5OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C(CO)O)C(=O)O)O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(CO)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@H](OC(=CC2OC(=O)[C@H]3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC5C=C(O[C@@H]([C@@H]5OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C(CO)O)C(=O)O)O)O)C7=CC(=C(C=C7)O)O)C(=O)O)C(CO)O)O)O 4 TCMID_I_21869 itcm_i_37448 37449 trilobatin k 101231540 C1[C@@H]([C@@H]2[C@@H](C=C1C(=O)O)OC(=O)C3=CC4=CC(=C(C=C4C(C3C(=O)O)C5=CC(=C(C(=C5)O)O)C6=C(C=CC(=C6O)O)/C=C/C(=O)O2)O)O)C(CO)O C1[C@@H]([C@@H]2[C@@H](C=C1C(=O)O)OC(=O)C3=CC4=CC(=C(C=C4C(C3C(=O)O)C5=CC(=C(C(=C5)O)O)C6=C(C=CC(=C6O)O)/C=C/C(=O)O2)O)O)C(CO)O 3 TCMID_I_21870 itcm_i_37449 37450 isoamericanol b1 101231618 C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC4=C(C=C3)OC(C(O4)C5=CC(=C(C=C5)O)O)CO C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC4=C(C=C3)OC(C(O4)C5=CC(=C(C=C5)O)O)CO 3 TCMID_I_11209 itcm_i_37450 37451 isoamericanol b2 101231619 C1=CC2=C(C=C1/C=C/CO)O[C@H]([C@@H](O2)C3=CC4=C(C=C3)OC(C(O4)C5=CC(=C(C=C5)O)O)CO)CO C1=CC2=C(C=C1/C=C/CO)O[C@H]([C@@H](O2)C3=CC4=C(C=C3)OC(C(O4)C5=CC(=C(C=C5)O)O)CO)CO 3 TCMID_I_11210 itcm_i_37451 37452 isoamericanol c1 101231620 C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O 3 TCMID_I_11211 itcm_i_37452 37453 isoamericanol c2 101231621 C1=CC2=C(C=C1/C=C/CO)O[C@H]([C@@H](O2)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O)CO C1=CC2=C(C=C1/C=C/CO)O[C@H]([C@@H](O2)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O)CO 3 TCMID_I_11212 itcm_i_37453 37454 10-hydroxy-methyllycaconitine 101232077 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C 1 TCMID_I_10500 itcm_i_37454 37455 pratialin a 101232305 C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O 0 TCMID_I_17752 itcm_i_37455 37456 pratialin b 101232306 C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O 0 TCMID_I_17753 itcm_i_37456 37457 3-oxo-7-hydroxy-3,7-secorhynchophylline 101232671 CC[C@H]1CN(C(=O)C[C@@H]1/C(=C/OC)/C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O CC[C@H]1CN(C(=O)C[C@@H]1/C(=C/OC)/C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O 1 TCMID_I_16342 itcm_i_37457 37458 rotundioside g 101234088 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O 0 TCMID_I_18942 itcm_i_37458 37459 2,7(14),10-bisabolatrien-1-ol-4-one 101234104 CC1=C[C@H]([C@@H](CC1=O)C(=C)CCC=C(C)C)O CC1=C[C@H]([C@@H](CC1=O)C(=C)CCC=C(C)C)O 0 TCMID_I_42494 itcm_i_37459 37460 tupichigenin f 101234848 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H]([C@@H]([C@@H](C5)O)O)O)C)O)C)O[C@]16CCC(CO6)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H]([C@@H]([C@@H](C5)O)O)O)C)O)C)O[C@]16CCC(CO6)C 0 TCMID_I_22097 itcm_i_37460 37461 leueantine b 101235457 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)COC 1 TCMID_I_12723 itcm_i_37461 37462 leueantine c 101235458 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)OC)COC 1 TCMID_I_12724 itcm_i_37462 37463 leueantine d 101235459 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)OC)O)O)OC)COC 1 TCMID_I_12725 itcm_i_37463 37464 echioidinin-2'-o-β-d-glucopyranoside 101235556 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2C3CC(=O)C4=C(C=C(C=C4O3)OC)O)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2C3CC(=O)C4=C(C=C(C=C4O3)OC)O)O)O)O 2 TCMID_I_6694 | TCMID_I_6695 itcm_i_37464 37465 ailantinol e 101236717 CC1=CC(=O)[C@]2([C@]3([C@@]14C[C@@H]5[C@@]6([C@H]3C(=O)[C@]2([C@]4([C@@H]6CC(=O)O5)C)O)COC)C)O CC1=CC(=O)[C@]2([C@]3([C@@]14C[C@@H]5[C@@]6([C@H]3C(=O)[C@]2([C@]4([C@@H]6CC(=O)O5)C)O)COC)C)O 0 TCMID_I_778 itcm_i_37465 37466 15-benzoyl-10-deacetyl-2-debenzoyl-10-de-hydro-abeo-baccatin iii 101236898 CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]2(C[C@@H]1O)C(C)(C)OC(=O)C5=CC=CC=C5)O)(CO4)OC(=O)C)O)C CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]2(C[C@@H]1O)C(C)(C)OC(=O)C5=CC=CC=C5)O)(CO4)OC(=O)C)O)C 1 TCMID_I_2236 itcm_i_37466 37467 1β-dehydroxybaccatin vi 101237984 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_4980 | TCMID_I_25936 itcm_i_37467 37468 4-(2-eicosyloxycarbonyl-vinyl)-benzoic,acid 101237995 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O 1 TCMID_I_30564 itcm_i_37468 37469 4-(2-docosyloxycarbonyl-vinyl)-benzoic,acid 101237996 CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)C(=O)O 1 TCMID_I_28070 itcm_i_37469 37470 polygalolide b 101239053 COC1=CC(=CC(=C1O)OC)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5 COC1=CC(=CC(=C1O)OC)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5 1 TCMID_I_17624 itcm_i_37470 37471 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rubiarboside a 101243333 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)C)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)C)C)O 0 TCMID_I_19006 itcm_i_37486 37487 rubianoside ii 101243334 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)C)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)C)O 0 TCMID_I_18993 itcm_i_37487 37488 rubianoside iii 101243335 CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)CO)O CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)CO)O 0 TCMID_I_18994 itcm_i_37488 37489 ipobscurine c 101243385 COC1=CC2=CC(=C1O)OC3=CC=C(C=C3)/C=C\C(=O)NCCC4=CNC5=C4C=C(C=C5)O[C@H]([C@H]2O)CO COC1=CC2=CC(=C1O)OC3=CC=C(C=C3)/C=C\C(=O)NCCC4=CNC5=C4C=C(C=C5)O[C@H]([C@H]2O)CO 4 TCMID_I_11123 | TCMID_I_11124 itcm_i_37489 37490 1α,3β-hydroxyimberbicacid-23-o-α-l-3,4-diacetylrhamnopyranoside 101243559 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@]3([C@H](C[C@@H]2O)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C)O)OC(=O)C)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@]3([C@H](C[C@@H]2O)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C)O)OC(=O)C)OC(=O)C 0 TCMID_I_9740 itcm_i_37490 37491 1α,3β-hydroxyimberbicacid-23-o-α-[ l-4-acetyl-rhamnopyranosyl]-29-o-α-rhamnopyranoside 101243560 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]2(CC[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5([C@H](C[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)O)O)O)O)C)C)[C@@H]3C2)C)C)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]2(CC[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5([C@H](C[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)O)O)O)O)C)C)[C@@H]3C2)C)C)C)O)O)O 0 TCMID_I_10226 itcm_i_37491 37492 1α,3β-hydroxyimberbicacid-23-α-l-[3,4-diacet-yl-rhamnopyranosyl]-29-o-α-rhamnopyrano-side 101243561 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]2(CC[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5([C@H](C[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)O)O)O)C)C)[C@@H]3C2)C)C)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]2(CC[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5([C@H](C[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)O)O)O)C)C)[C@@H]3C2)C)C)C)O)O)O 0 TCMID_I_10227 itcm_i_37492 37493 dihydroimpranine 101243698 CC1CCC(N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)CC([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C CC1CCC(N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)CC([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C 0 TCMID_I_5644 itcm_i_37493 37494 13β,l4β-epoxy-3β-methoxyserratan-21β-ol 101244036 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]45[C@]6(CC[C@H](C([C@@H]6CC[C@@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]45[C@]6(CC[C@H](C([C@@H]6CC[C@@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C 0 TCMID_I_7166 itcm_i_37494 37495 glaucoside,c 101244247 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3[C@@H](O[C@@H](C[C@H]3OC)O[C@@H]4CC5=CC[C@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3[C@@H](O[C@@H](C[C@H]3OC)O[C@@H]4CC5=CC[C@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O 0 TCMID_I_29340 itcm_i_37495 37496 glaucoside,d 101244248 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4CC5=CC[C@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4CC5=CC[C@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O 0 TCMID_I_28539 itcm_i_37496 37497 waitziacuminone 101244629 CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC[C@@H]3[C@H]2C3(C)C)C CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC[C@@H]3[C@H]2C3(C)C)C 0 TCMID_I_22610 itcm_i_37497 37498 jamesoniellide k 101244630 CC1=C(C(=O)O[C@@H](C1)C2=CC(OC2=O)O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C CC1=C(C(=O)O[C@@H](C1)C2=CC(OC2=O)O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C 0 TCMID_I_11811 itcm_i_37498 37499 jamesoniellide l 101244631 CC1=C(C(=O)O[C@@H](C1)C2=CC(=O)OC2O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C CC1=C(C(=O)O[C@@H](C1)C2=CC(=O)OC2O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C 0 TCMID_I_11812 itcm_i_37499 37500 20s,21-epoxyresibufogenin 3-formate 101244896 C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@@]67C=CC(=O)O[C@@H]6O7)C)OC=O C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@@]67C=CC(=O)O[C@@H]6O7)C)OC=O 0 TCMID_I_7190 itcm_i_37500 37501 thelephantin g 101245355 C1=CC(=CC=C1C2=C(C(=C(C(=C2OC(=O)C3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)O)O C1=CC(=CC=C1C2=C(C(=C(C(=C2OC(=O)C3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)O)O 5 TCMID_I_21283 itcm_i_37501 37502 artecalin 101245659 C[C@H]1C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3 C[C@H]1C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3 0 TCMID_I_32338 itcm_i_37502 37503 erigerenone a 101248508 C/C=C\[C@H]1[C@@H](C(=O)C=C1OC)CC(=O)OC C/C=C\[C@H]1[C@@H](C(=O)C=C1OC)CC(=O)OC 0 TCMID_I_7254 itcm_i_37503 37504 melissoidesin j 101248707 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H]([C@@]5(O4)CO)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H]([C@@]5(O4)CO)O)C 0 TCMID_I_13689 itcm_i_37504 37505 melissoidesin k 101248708 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H]([C@@]5(O4)CO)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H]([C@@]5(O4)CO)O)C 0 TCMID_I_13690 itcm_i_37505 37506 ardisimamilloside g 101248953 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]([C@@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)CO)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]([C@@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)CO)C)CO)O)O)O)O)O 0 TCMID_I_1641 itcm_i_37506 37507 ardisimamilloside h 101248954 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]78[C@@H]9C[C@@](CC[C@@]9(CC[C@]7([C@@]6(CC(=O)[C@H]5C4(C)C)C)C)CO8)(C)C=O)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]78[C@@H]9C[C@@](CC[C@@]9(CC[C@]7([C@@]6(CC(=O)[C@H]5C4(C)C)C)C)CO8)(C)C=O)C)CO)O)O)O)O)O 0 TCMID_I_1642 itcm_i_37507 37508 trilocularol a 101248984 C/C(=C/CC[C@@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(C[C@H]1O)C)C)O)(C)C)O)C)O)/CO C/C(=C/CC[C@@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(C[C@H]1O)C)C)O)(C)C)O)C)O)/CO 0 TCMID_I_21874 itcm_i_37508 37509 trilocularol a 3-glucoside 101248985 C/C(=C/CC[C@@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(C[C@H]1O)C)C)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)/CO C/C(=C/CC[C@@](C)([C@@H]1[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(C[C@H]1O)C)C)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)/CO 0 TCMID_I_21875 itcm_i_37509 37510 tirlocularoside a 101248986 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@]([C@@H](CC5)CO)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@]([C@@H](CC5)CO)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C 0 TCMID_I_21387 itcm_i_37510 37511 lushanrubescensin f 101249030 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)O)C 0 TCMID_I_13114 | TCMID_I_34915 itcm_i_37511 37512 inflexusin 101249035 CC(=O)OC[C@H]1[C@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C CC(=O)OC[C@H]1[C@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C 0 TCMID_I_11053 itcm_i_37512 37513 sipaucin b 101251408 CC(=O)OCC(=C)[C@H]1CC(=CC(=O)[C@]1(C)C=C)C(C)(COC(=O)C)O CC(=O)OCC(=C)[C@H]1CC(=CC(=O)[C@]1(C)C=C)C(C)(COC(=O)C)O 0 TCMID_I_19946 itcm_i_37513 37514 desN-methyl-α-obscurine 101251436 C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@@H]2CCCN4 C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@@H]2CCCN4 0 TCMID_I_38588 itcm_i_37514 37515 17β-hydroxy-14α,20α-epoxy-1-oxo-(22r)-witha-3,5,24-trienolide 101251442 CC1=C(C(=O)O[C@H](C1)[C@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)CC=C6)C)C)O2)O)C)C CC1=C(C(=O)O[C@H](C1)[C@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)CC=C6)C)C)O2)O)C)C 0 TCMID_I_10091 itcm_i_37515 37516 merguenone 101251984 CC(=CCC1=C2C(=C(C=C1)O)OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)C CC(=CCC1=C2C(=C(C=C1)O)OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)C 3 TCMID_I_13775 itcm_i_37516 37517 methylβ-d-apiofuranosyl-(1→6)-β-d-gluco-pyranoside 101252067 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O 0 TCMID_I_14138 itcm_i_37517 37518 ethane-1,2-diol 1-o-β-d-apiofuranosyl-(1→6)-β-d-glucopyranoside 101252068 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCO)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCO)O)O)O)O)(CO)O 0 TCMID_I_7387 itcm_i_37518 37519 paeonianiin e 101253968 COC(=O)C1=CC(=C(C(=C1[C@H]2[C@H]3[C@H](OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)[C@H]6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O COC(=O)C1=CC(=C(C(=C1[C@H]2[C@H]3[C@H](OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)[C@H]6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O 5 TCMID_I_16508 itcm_i_37519 37520 3β-[(o-β-d-glucuronopyranosyl-(1→3)-o-[α-l-rhamnopyranosyl-(1→2)]-α-l-arabinopyranos-yl)oxy]olean-12-en-28-oicacid 101254083 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)O)O 0 TCMID_I_8765 itcm_i_37520 37521 khusinodiol 101254194 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2[C@H](C1)O)(C)O)C(C)C CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2[C@H](C1)O)(C)O)C(C)C 0 TCMID_I_12219 itcm_i_37521 37522 russulanorol a 101254265 CC1(C[C@@H]2[C@H](C1)C3(CC4C2O[C@H]([C@@]4(O3)O)O)C)C CC1(C[C@@H]2[C@H](C1)C3(CC4C2O[C@H]([C@@]4(O3)O)O)C)C 0 TCMID_I_19060 itcm_i_37522 37523 1α-hydroxy-3-deoxypseudoanisatin 101254352 C[C@@H]1C(=O)C[C@@]23CC(=O)OC[C@]1([C@]2([C@H](C[C@]3(C)O)O)O)C C[C@@H]1C(=O)C[C@@]23CC(=O)OC[C@]1([C@]2([C@H](C[C@]3(C)O)O)O)C 0 TCMID_I_9988 | TCMID_I_9989 itcm_i_37523 37524 19'(s)-hydroxyconoduramine 101254411 C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39)C C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39)C 4 TCMID_I_9932 itcm_i_37524 37525 19'(s)-hydroxyervahanine a 101254413 C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)NC9=CC=CC=C39)C C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)NC9=CC=CC=C39)C 4 TCMID_I_10094 itcm_i_37525 37526 funingenoside a 101254625 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_8004 itcm_i_37526 37527 funingenoside b 101254626 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_8005 itcm_i_37527 37528 funingenoside c 101254627 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_8006 itcm_i_37528 37529 funingenoside d 101254628 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O 0 TCMID_I_8007 itcm_i_37529 37530 myricetin-3'-o-(6''-p-coumaroyl)glucoside 101257940 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O 4 TCMID_I_15166 itcm_i_37530 37531 16α-methoxyl-3β-[(o-α-l-rhamnopyranosyl-(1→2)-o-[α-l-rhamnopyranosyl-(1→4)]-β-d-glucopyranosyl)oxy]pregn-5-en-20-one 101258442 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]([C@@H]7C(=O)C)OC)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]([C@@H]7C(=O)C)OC)C)C)CO)O)O)O 0 TCMID_I_13983 itcm_i_37531 37532 ovalifoliolatin b 101258447 COC1=C2C=C(/C=C\CCC(=O)CCC3=CC=C(O2)C=C3)C=C1 COC1=C2C=C(/C=C\CCC(=O)CCC3=CC=C(O2)C=C3)C=C1 2 TCMID_I_16265 itcm_i_37532 37533 scortechinone d 101258574 C[C@@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)(C)C C[C@@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)(C)C 1 TCMID_I_19534 itcm_i_37533 37534 scortechinone e 101258576 C[C@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)(C)C C[C@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)(C)C 1 TCMID_I_19535 itcm_i_37534 37535 scortechinone f 101258580 C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C(=O)OC)OC)O)CC=C(C)C)(C)C C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C(=O)OC)OC)O)CC=C(C)C)(C)C 1 TCMID_I_19536 | TCMID_I_19537 itcm_i_37535 37536 scortechinone h 101258582 C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C=O)OC)O)CC=C(C)C)(C)C C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C=O)OC)O)CC=C(C)C)(C)C 1 TCMID_I_19538 itcm_i_37536 37537 glansrin b 101259864 C1[C@H]2[C@@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C8C(=C(C=C7C(=O)O1)O)OC9=C(O8)C=C(C(=C9O)O)O)O)O)O C1[C@H]2[C@@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C8C(=C(C=C7C(=O)O1)O)OC9=C(O8)C=C(C(=C9O)O)O)O)O)O 5 TCMID_I_8504 itcm_i_37537 37538 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C[C@@]1(CC[C@]2([C@@]13C[C@@H]4[C@]([C@]2(CO[C@](C3)(O4)O)C)(C)O)O)O C[C@@]1(CC[C@]2([C@@]13C[C@@H]4[C@]([C@]2(CO[C@](C3)(O4)O)C)(C)O)O)O 0 TCMID_I_5192 itcm_i_37595 37596 Isocyclocitrinol 101269602 C/C=C/[C@@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@H]4C[C@H](CC=C3C4)O)C)O)O C/C=C/[C@@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@H]4C[C@H](CC=C3C4)O)C)O)O 0 TCMID_I_43294 itcm_i_37596 37597 (+)-5,5'-dimethoxy-9-o-β-d-glucopyranosyllariciresinol 101273460 COC1=CC(=CC(=C1O)OC)C[C@@H]2CO[C@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)C[C@@H]2CO[C@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC 2 TCMID_I_6229 itcm_i_37597 37598 sandrapin d 101273497 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C([C@@H]([C@]2(C1O[C@]34[C@@H](C(=O)O[C@H]([C@@]3([C@H]([C@H](C4=C)C2=O)O)C)C5=COC=C5)OC(=O)C)C)CC(=O)OC)(C)C)OC(=O)C 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C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C 2 TCMID_I_14680 | TCMID_I_14681 itcm_i_37601 37602 4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol 101273947 CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C CC#CC1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C 2 TCMID_I_14687 itcm_i_37602 37603 4-[(2s,3s)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol 101273948 CC#CC1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C CC#CC1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C 2 TCMID_I_14688 itcm_i_37603 37604 myriophylloside b 101273955 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O 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101297664 C/C(=C/C1=CC(=O)C(C1)(C)C)/C2(CC2)C(=O)C C/C(=C/C1=CC(=O)C(C1)(C)C)/C2(CC2)C(=O)C 0 TCMID_I_10875 itcm_i_37657 37658 effusin 101297680 CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4=O)C CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4=O)C 0 TCMID_I_6714 itcm_i_37658 37659 maoecrystal e 101297736 CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O 0 TCMID_I_13520 | TCMID_I_13521 itcm_i_37659 37660 micromolide 101298746 CC[C@@H]1[C@@](/C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)(C)O CC[C@@H]1[C@@](/C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)(C)O 0 TCMID_I_14834 itcm_i_37660 37661 6-hydroxy-1,3,5,7-tetramethoxyxanthone 101304461 COC1=CC(=C2C(=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC)O COC1=CC(=C2C(=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)OC)O 3 TCMID_I_10756 itcm_i_37661 37662 enmelol 101306711 CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C 0 TCMID_I_6805 itcm_i_37662 37663 excelsine 101306713 CCN1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]6C[C@@H]7[C@H](C[C@]5([C@]6([C@H]7OC)O)O)OC)[C@H](C[C@@H]2O3)O CCN1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]6C[C@@H]7[C@H](C[C@]5([C@]6([C@H]7OC)O)O)OC)[C@H](C[C@@H]2O3)O 0 TCMID_I_7672 itcm_i_37663 37664 cycloneolitsol 101306728 C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_4518 itcm_i_37664 37665 β-isobiotol 101306748 C[C@@H]1[C@@H](C[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C)O C[C@@H]1[C@@H](C[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C)O 0 TCMID_I_11252 itcm_i_37665 37666 leonotin 101306752 C[C@]12CCC[C@]3(C1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(C)O)OC2=O)C C[C@]12CCC[C@]3(C1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(C)O)OC2=O)C 1 TCMID_I_12634 itcm_i_37666 37667 sodoponin 101306770 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)[C@@H](C2=C)O CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)[C@@H](C2=C)O 0 TCMID_I_20024 itcm_i_37667 37668 cyclobalanone 101306798 C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C 0 TCMID_I_37177 itcm_i_37668 37669 (2r)-hydroxy-4-(9-adenyl)butyricacid 101306808 C1=NC(=C2C(=N1)N(C=N2)CC[C@H](C(=O)O)O)N C1=NC(=C2C(=N1)N(C=N2)CC[C@H](C(=O)O)O)N 2 TCMID_I_9765 itcm_i_37669 37670 eremofulinone 101306823 C[C@H]1CCC(=O)[C@H]2[C@@]1(C[C@@H](CC2)C(=C)C)C C[C@H]1CCC(=O)[C@H]2[C@@]1(C[C@@H](CC2)C(=C)C)C 0 TCMID_I_25778 | TCMID_I_7226 itcm_i_37670 37671 holantosine c 101306836 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@](OC6)(C)O)O)C)OC)N C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@](OC6)(C)O)O)C)OC)N 0 TCMID_I_9580 itcm_i_37671 37672 lasiodonin 101306849 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C 0 TCMID_I_12531 itcm_i_37672 37673 amphicoside 101306913 COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O 1 TCMID_I_1082 itcm_i_37673 37674 alisol,c 101306923 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O 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CC/C(=C\1/[C@@H]2[C@@H]([C@H]3C[C@H]([C@@H]2O3)O1)[C@@H](/C=C/C#C)Cl)/Br CC/C(=C\1/[C@@H]2[C@@H]([C@H]3C[C@H]([C@@H]2O3)O1)[C@@H](/C=C/C#C)Cl)/Br 0 TCMID_I_12610 itcm_i_37678 37679 phlegmanol f 101316828 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@@]4(C2)O)(C)CO)O)C)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@@]4(C2)O)(C)CO)O)C)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_17138 itcm_i_37679 37680 phlegmanol d 101316829 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(C[C@@]3(CC[C@H]2C1(C)C)C)O)(C)C)C)C CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(C[C@@]3(CC[C@H]2C1(C)C)C)O)(C)C)C)C 0 TCMID_I_17136 itcm_i_37680 37681 phlegmanol e 101316830 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_17137 itcm_i_37681 37682 phlegmaricacid 101316831 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@H]([C@]3(C)C(=O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@H]([C@]3(C)C(=O)O)O)C 0 TCMID_I_17139 | TCMID_I_34641 | TCMID_I_38601 itcm_i_37682 37683 shikokianidin 101316860 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3C(=O)C[C@H](C4)C(=C)[C@H]5OC(=O)C)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3C(=O)C[C@H](C4)C(=C)[C@H]5OC(=O)C)O)(C)C 0 TCMID_I_19799 itcm_i_37683 37684 aduncin 101316879 CC(C)[C@]1([C@H]2[C@@H]3C[C@@H]4[C@]5([C@@]3([C@@H]([C@H]1OC2=O)OC5=O)C)O4)O CC(C)[C@]1([C@H]2[C@@H]3C[C@@H]4[C@]5([C@@]3([C@@H]([C@H]1OC2=O)OC5=O)C)O4)O 0 TCMID_I_654 itcm_i_37684 37685 hiyodorilactone b 101316962 C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C\CO)/C)C(=C)C(=O)O2)/C)OC(=O)C C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C\CO)/C)C(=C)C(=O)O2)/C)OC(=O)C 0 TCMID_I_9570 itcm_i_37685 37686 lyoniol d 101316992 CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)[C@](C3)(C)O)O CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)[C@](C3)(C)O)O 0 TCMID_I_13241 itcm_i_37686 37687 piperalol 101317814 C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)CO)C=O C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)CO)C=O 0 TCMID_I_17419 itcm_i_37687 37688 pisiferdiol 101317815 CC(C)C1=C(C=C2[C@@H]([C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O)O CC(C)C1=C(C=C2[C@@H]([C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O)O 1 TCMID_I_17474 itcm_i_37688 37689 polygonicacid 101317817 C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(C)C C[C@]12CCCC([C@@H]1CC=C([C@@H]2C(=O)O)C=O)(C)C 0 TCMID_I_17633 itcm_i_37689 37690 bacchara-12,21-diene 101318100 CC(=CCC[C@@]1(CC[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C1)C)C)C CC(=CCC[C@@]1(CC[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C1)C)C)C 0 TCMID_I_2079 itcm_i_37690 37691 erigerol 101318126 CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@@]3([C@@H](CCC([C@H]3[C@@H]([C@H]4[C@@]2(O4)C)O)(C)C)O)C)C)C CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@@]3([C@@H](CCC([C@H]3[C@@H]([C@H]4[C@@]2(O4)C)O)(C)C)O)C)C)C 0 TCMID_I_7257 itcm_i_37691 37692 rabdolatifolin 101320276 C[C@@]12[C@H](CCC([C@H]1C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)O)(C)C)O C[C@@]12[C@H](CCC([C@H]1C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)O)(C)C)O 0 TCMID_I_18461 itcm_i_37692 37693 shio-3,21-diene 101320293 CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C CC1=CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C 0 TCMID_I_19814 itcm_i_37693 37694 beesioside ii 101321327 CC(=O)OC[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@H]([C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)OC(=O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O 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0 TCMID_I_22706 | TCMID_I_32230 itcm_i_37697 37698 β-cuparenol 101324800 CC1=CC=C(C=C1)[C@]2(C[C@H](CC2(C)C)O)C CC1=CC=C(C=C1)[C@]2(C[C@H](CC2(C)C)O)C 1 TCMID_I_4368 | TCMID_I_30838 itcm_i_37698 37699 neriaside 101324843 C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]4([C@H](CC[C@@H]4O)C5=CC(=O)OC5)C)C)OC)O C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]4([C@H](CC[C@@H]4O)C5=CC(=O)OC5)C)C)OC)O 0 TCMID_I_15483 itcm_i_37699 37700 pteroside t 101324858 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 1 TCMID_I_18113 itcm_i_37700 37701 pteroside u 101324859 C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O 1 TCMID_I_18114 itcm_i_37701 37702 rudbeckianone 101324866 C/C/1=C/CCC(=O)/C=C\C(CCC1)(C)C C/C/1=C/CCC(=O)/C=C\C(CCC1)(C)C 0 TCMID_I_19031 itcm_i_37702 37703 isotheaflavin 101324904 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@H]5[C@H](CC6=C(C=C(C=C6O5)O)O)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@H]5[C@H](CC6=C(C=C(C=C6O5)O)O)O)O)O 4 TCMID_I_11737 itcm_i_37703 37704 a-caryophyllene 101328265 C/C/1=C/CCC2(CO2)[C@H]3CC([C@@H]3CC1)(C)C C/C/1=C/CCC2(CO2)[C@H]3CC([C@@H]3CC1)(C)C 0 TCMID_I_34729 itcm_i_37704 37705 sugikurojin c 101334078 CC(C)C1=C(C=C2C(=C1)[C@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C)O[C@H]5[C@H](O3)[C@@H]6[C@](CCCC6(C)C)(C7=CC(=C(C=C57)C(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)[C@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C)O[C@H]5[C@H](O3)[C@@H]6[C@](CCCC6(C)C)(C7=CC(=C(C=C57)C(C)C)O)C)O 2 TCMID_I_20443 itcm_i_37705 37706 (s)-cryptodorine 101337610 C1CN[C@H]2CC3=CC4=C(C=C3C5=C2C1=CC6=C5OCO6)OCO4 C1CN[C@H]2CC3=CC4=C(C=C3C5=C2C1=CC6=C5OCO6)OCO4 2 TCMID_I_4278 itcm_i_37706 37707 nobotanin r 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C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C)O C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C)O 1 TCMID_I_18438 itcm_i_37709 37710 7β-hydroxyfruticolone 101338400 CC(=O)OC[C@@]12[C@H]([C@H](CC[C@]13CO3)O)[C@@]([C@](CC2=O)(C)O)(C)CCC4=COC=C4 CC(=O)OC[C@@]12[C@H]([C@H](CC[C@]13CO3)O)[C@@]([C@](CC2=O)(C)O)(C)CCC4=COC=C4 1 TCMID_I_10129 itcm_i_37710 37711 rel-(1α,2β)-di-(2,6-dimethoxy-4-hydroxy)-benzoyl-rel-(3α,4β)-diphenylcyclobutane 101338520 COC1=CC(=CC(=C1C(=O)[C@@H]2[C@H]([C@@H]([C@H]2C(=O)C3=C(C=C(C=C3OC)O)OC)C4=CC=CC=C4)C5=CC=CC=C5)OC)O COC1=CC(=CC(=C1C(=O)[C@@H]2[C@H]([C@@H]([C@H]2C(=O)C3=C(C=C(C=C3OC)O)OC)C4=CC=CC=C4)C5=CC=CC=C5)OC)O 4 TCMID_I_5479 itcm_i_37711 37712 rhamnellaflavoside b 101338581 C[C@H]1[C@H]([C@@H](C[C@H](O1)C2=C(C3=C(C=C2O)OC(CC3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 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CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N)CC)OC)O)O CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N)CC)OC)O)O 1 TCMID_I_8454 itcm_i_37723 37724 taxusprine l 101341265 CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC([C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC([C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C 1 TCMID_I_31992 | TCMID_I_20843 itcm_i_37724 37725 nigellamine c 101341399 C/C/1=C/[C@@H]([C@]2(CCC(=C(C)C)[C@@H]2[C@@H](C[C@]3([C@H](O3)CC1)C)OC(=O)C4=CN=CC=C4)C)OC(=O)C5=CN=CC=C5 C/C/1=C/[C@@H]([C@]2(CCC(=C(C)C)[C@@H]2[C@@H](C[C@]3([C@H](O3)CC1)C)OC(=O)C4=CN=CC=C4)C)OC(=O)C5=CN=CC=C5 2 TCMID_I_15557 itcm_i_37725 37726 tinosposide b 101345606 COC1=C(C=C(C=C1)[C@@H]([C@@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC COC1=C(C=C(C=C1)[C@@H]([C@@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC 2 TCMID_I_21385 itcm_i_37726 37727 tanegoside 101345607 COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O 2 TCMID_I_20653 itcm_i_37727 37728 soulieoside c 101345680 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC(=O)C)O)O)C)C)O[C@@]8([C@@H]1OC([C@H]8O)(C)C)O C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC(=O)C)O)O)C)C)O[C@@]8([C@@H]1OC([C@H]8O)(C)C)O 0 TCMID_I_20096 itcm_i_37728 37729 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CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)O)CO CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)O)CO 0 TCMID_I_518 itcm_i_37731 37732 dehydrodeltatsine 101346113 CCN1[C@H]2[C@@]34[C@@H]5CC[C@]([C@H]3[C@@H]([C@@]2([C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OC)O)OC)(C1O5)COC CCN1[C@H]2[C@@]34[C@@H]5CC[C@]([C@H]3[C@@H]([C@@]2([C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OC)O)OC)(C1O5)COC 0 TCMID_I_4898 itcm_i_37732 37733 (R)２-hydroxyhydrocinmic acid 101347448 C1=CC=C(C=C1)/C=C\COC(=O)CCC2=CC=CC=C2O C1=CC=C(C=C1)/C=C\COC(=O)CCC2=CC=CC=C2O 2 TCMID_I_37622 itcm_i_37733 37734 aesculiside a 101347850 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CC1=CCC=C1[C@@H]2[C@@H]3CC[C@]2(OC3(C)C)C CC1=CCC=C1[C@@H]2[C@@H]3CC[C@]2(OC3(C)C)C 0 TCMID_I_20870 itcm_i_37737 37738 alpha-trans-bergamotol 101352468 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(/C)\C(=O)O CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(/C)\C(=O)O 0 TCMID_I_26573 itcm_i_37738 37739 melissoidesin e 101352810 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C 0 TCMID_I_13685 itcm_i_37739 37740 delectinine 101352912 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)CO CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)CO 0 TCMID_I_5005 itcm_i_37740 37741 eupalinilide a 101352939 C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@@H]2C=C[C@H]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O)(CCl)O 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CCC(C)C(=O)O[C@@H](C[C@]1([C@H](C[C@H]([C@@]2([C@@H]1C(CC[C@@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 CCC(C)C(=O)O[C@@H](C[C@]1([C@H](C[C@H]([C@@]2([C@@H]1C(CC[C@@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 0 TCMID_I_800 itcm_i_37801 37802 symplocososide b 101371233 CCC(C)C(=O)[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(\C)/CCC=C(C)C CCC(C)C(=O)[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(\C)/CCC=C(C)C 0 TCMID_I_20525 itcm_i_37802 37803 (1r,2r)-p-menth-4(5)-ene-1,2-diol 1-o-β-d-glu-copyranoside 101371573 CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_13742 itcm_i_37803 37804 (1r,2r)-p-menth-4(5)-ene-1,2-diol1-o-β-d-(6-o-acetyl)glucopyranoside 101371574 CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O 0 TCMID_I_13739 itcm_i_37804 37805 (1r,2r)-p-menth-4(5)-ene-1,2-diol1-o-β-d-(2-o-acetyl)glucopyranoside 101371575 CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C CC(C)C1=CC[C@@]([C@@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C 0 TCMID_I_13738 itcm_i_37805 37806 thymuside a 101371577 CC(C)C1=CC[C@@]2([C@@H](C1)O[C@]3([C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)O)C CC(C)C1=CC[C@@]2([C@@H](C1)O[C@]3([C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)O)C 0 TCMID_I_21349 itcm_i_37806 37807 (1s,2r,4s,7r)-vicodiol 2-o-β-d-glucopyrano-side 101371578 C[C@]12CC[C@H]([C@@]1(C)CO)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@]12CC[C@H]([C@@]1(C)CO)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_22451 itcm_i_37807 37808 polyphllin V 101377612 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 0 TCMID_I_32347 itcm_i_37808 37809 scutianine m 101378052 CCC(C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4 CCC(C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4 3 TCMID_I_19580 itcm_i_37809 37810 scutianene d 101378053 CC[C@@H](C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4 CC[C@@H](C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4 3 TCMID_I_19574 itcm_i_37810 37811 1,2,2'-tri-o-e-sipoyl-β-gentiobiose 101378225 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O 3 TCMID_I_22020 itcm_i_37811 37812 circidine b 101380106 CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6O)O)OC)O)COC CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6O)O)OC)O)COC 0 TCMID_I_3736 | TCMID_I_3735 itcm_i_37812 37813 cochinchinol a 101380149 COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)O.COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)[O-])[O-])O.[Mg+2] COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)O.COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=C(C=C(C=C3)O)[O-])[O-])O.[Mg+2] 6 TCMID_I_3868 itcm_i_37813 37814 cochinchinol b 101380150 C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O.C1=CC(=C(C=C1O)[O-])C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-].[Ca+2] C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O.C1=CC(=C(C=C1O)[O-])C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-].[Ca+2] 6 TCMID_I_3869 itcm_i_37814 37815 1,4-peroxy-5-muurolene 101381941 CC1=C[C@H]2[C@@H](CC[C@]([C@H]2C[C@@H]1O)(C)O)C(C)C CC1=C[C@H]2[C@@H](CC[C@]([C@H]2C[C@@H]1O)(C)O)C(C)C 0 TCMID_I_16963 itcm_i_37815 37816 sarmentogenin-3-O-α-L-rhamnopyranoside 101384467 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O 0 TCMID_I_36949 itcm_i_37816 37817 microphyllaquinone 101385137 CC(C)C[C@H]1C2=C(C3=C(O1)C4=CC=CC=C4C(=C3C(=O)OC)O)C(=O)C5=CC=CC=C5C2=O CC(C)C[C@H]1C2=C(C3=C(O1)C4=CC=CC=C4C(=C3C(=O)OC)O)C(=O)C5=CC=CC=C5C2=O 3 TCMID_I_14835 itcm_i_37817 37818 Horsfieldi 101389128 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O 2 TCMID_I_37106 itcm_i_37818 37819 bacosterol-3-o-β-d-glucopyranoside 101389367 CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C 0 TCMID_I_2095 itcm_i_37819 37820 esculeoside c 101389415 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@](C6=NC[C@H](C[C@@]6(O5)OC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@](C6=NC[C@H](C[C@@]6(O5)OC)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O 0 TCMID_I_7376 itcm_i_37820 37821 gaudichaudicacid 101389902 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)O)C 1 TCMID_I_8237 itcm_i_37821 37822 isogambogenicacid 101389903 CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)/C)C 1 TCMID_I_11430 itcm_i_37822 37823 deoxygaudichaudione a 101389904 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C 1 TCMID_I_5174 itcm_i_37823 37824 morellicacid 101389907 CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C 1 TCMID_I_14959 itcm_i_37824 37825 2''-o-β-d-xylopyranosylisovitexin 101390322 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 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C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_30669 itcm_i_37892 37893 (3β, 12β)-20(30)-taraxastene-3,12-diol 101434724 C[C@H]1[C@@H]2[C@H]3[C@@H](C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O C[C@H]1[C@@H]2[C@H]3[C@@H](C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O 0 TCMID_I_42092 itcm_i_37893 37894 3-acetyl-2-methyl-1,4,5-trihydroxy-2,3-epoxyphthoquinol 101437332 CC(=O)[C@]12[C@H](C3=C(C=CC=C3O)[C@H]([C@]1(O2)C)O)O CC(=O)[C@]12[C@H](C3=C(C=CC=C3O)[C@H]([C@]1(O2)C)O)O 1 TCMID_I_26484 itcm_i_37894 37895 rumejaposide c 101437335 CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)O 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itcm_i_37898 37899 ganoderma aldehyde 101447372 C=C(C=O)[C@H]1CC[C@@H]2C(=O)C3=C(C=CC(=C3)O)O[C@]2(C1=O)O C=C(C=O)[C@H]1CC[C@@H]2C(=O)C3=C(C=CC(=C3)O)O[C@]2(C1=O)O 1 TCMID_I_32356 itcm_i_37899 37900 gemin B 101447492 CCCCCCCCCC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)CCCCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[+].[+] CCCCCCCCCC1=CC(=C(C=C1)OCCCCOC2=C(C=C(C=C2)CCCCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-].[+].[+] 2 TCMID_I_37287 itcm_i_37900 37901 myricanone-5-O-β-D-glucopyranoside 101448023 COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C(=C1OC)O COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C(=C1OC)O 3 TCMID_I_39703 itcm_i_37901 37902 3,4-seco-20(29)-lupen-3-oicacid 101449266 CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@]4([C@@H]3[C@@H](CC4)C(=C)C)C)C)C CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@]4([C@@H]3[C@@H](CC4)C(=C)C)C)C)C 0 TCMID_I_19612 itcm_i_37902 37903 2-hydroxyferruginol 101450774 CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CC(CC3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CC(CC3(C)C)O)C)O 1 TCMID_I_35711 itcm_i_37903 37904 eimeone c 101453251 C1[C@H]2C=C[C@@H]1[C@H]([C@H]2C3=CC=CC=C3O)C4=CC5=C(O4)C(=O)C6=CC=CC=C6C5=O C1[C@H]2C=C[C@@H]1[C@H]([C@H]2C3=CC=CC=C3O)C4=CC5=C(O4)C(=O)C6=CC=CC=C6C5=O 3 TCMID_I_6781 itcm_i_37904 37905 dihydrogadesine 101457307 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)C 0 TCMID_I_5617 itcm_i_37905 37906 tonkinochromane,f 101457405 CCOC(C)(C)CCC1=CC(=CC2=C1OC(CC2)(C)C)/C=C/C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O CCOC(C)(C)CCC1=CC(=CC2=C1OC(CC2)(C)C)/C=C/C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O 2 TCMID_I_28924 itcm_i_37906 37907 (3beta)-3-hydroxy-24-methylenelanost-8-ene-7,11-dione 101457406 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_30017 itcm_i_37907 37908 (3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one 101457407 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@@H](C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@@H](C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 TCMID_I_28526 | TCMID_I_28744 itcm_i_37908 37909 scutcbarbatine L 101457888 CC1=CCC[C@H]2C1([C@H](C([C@]([C@]2(C)[C@@H]3CC4COC(=O)C4O3)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C CC1=CCC[C@H]2C1([C@H](C([C@]([C@]2(C)[C@@H]3CC4COC(=O)C4O3)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C 2 TCMID_I_32357 itcm_i_37909 37910 yunncororin b 101457894 C[C@]12CCCC([C@@H]1[C@@H](CC(=C)[C@@H]2/C=C/C3=CCOC3=O)O)(C)C C[C@]12CCCC([C@@H]1[C@@H](CC(=C)[C@@H]2/C=C/C3=CCOC3=O)O)(C)C 0 TCMID_I_22931 itcm_i_37910 37911 floraginsenoside,o 101458197 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_28286 itcm_i_37911 37912 3-o-(2,3-dimethylbutanoyl)-13-o-dodecanoylingenol 101458223 CCCCCCCCCCCC(=O)O[C@@]12C[C@H](C34C=C([C@@H]([C@@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C CCCCCCCCCCCC(=O)O[C@@]12C[C@H](C34C=C([C@@H]([C@@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C 0 TCMID_I_29079 itcm_i_37912 37913 isograndidentatin A 101464923 C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O 1 TCMID_I_37450 itcm_i_37913 37914 (3r)-5,7-dihydroxy-3-(4-hydroxybenzyl)-6,8-dimethylchroman-4-one 101473998 CC1=C(C(=C2C(=C1O)C(=O)[C@H](CO2)CC3=CC=C(C=C3)O)C)O CC1=C(C(=C2C(=C1O)C(=O)[C@H](CO2)CC3=CC=C(C=C3)O)C)O 2 TCMID_I_27271 itcm_i_37914 37915 9'-o-methylamericanol a 101481341 COC/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O COC/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O 2 TCMID_I_14125 itcm_i_37915 37916 kingianoside h 101481808 C[C@@H]1CO[C@@]2(CC1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C C[C@@H]1CO[C@@]2(CC1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C 0 TCMID_I_27234 itcm_i_37916 37917 pennogenin-3-o-α-l-arabinofuranosyl(1→4)-β-d-glucopyranoside 101482510 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)C)O)C)OC1 0 TCMID_I_16797 itcm_i_37917 37918 niloticol 101482556 CC(C)(C)/C=C/N1CCC[C@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)C5=CC=CC=C5 CC(C)(C)/C=C/N1CCC[C@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)O[Si](C)(C4=CC=CC=C4)C5=CC=CC=C5 4 TCMID_I_15591 itcm_i_37918 37919 curculigoside h 101482750 CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC(=C2C(=O)OCC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC(=C2C(=O)OCC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O 2 TCMID_I_27529 itcm_i_37919 37920 genistein 7-o-β-d-glucopyranoside-4'-o-[(α-l-rhamnopyranosyl)-(1→2)-β-d-glucopyrano-side] 101482793 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O 3 TCMID_I_8280 itcm_i_37920 37921 5 alpha ,6 beta-dihydroxydaucosterol 101485950 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]3CC[C@@]4([C@@H]([C@]3([C@H](C[C@@H]2OC(=O)C)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)O)OC(=O)C)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]3CC[C@@]4([C@@H]([C@]3([C@H](C[C@@H]2OC(=O)C)O)C)CC=C5[C@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)O)OC(=O)C)OC(=O)C 0 TCMID_I_27666 itcm_i_37921 37922 anti-isorhynchophyllinen-oxide 101491696 CC[C@H]1C[N+]2(CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O)[O-] CC[C@H]1C[N+]2(CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O)[O-] 1 TCMID_I_1458 itcm_i_37922 37923 (1e,4e,8r)-8-hydroxygermacra-1(10),4,7(11)-trieno-12,8-lactone 101492100 C/C/1=C\CC2=C(C(=O)O[C@@]2(C/C(=C/CC1)/C)O)C C/C/1=C\CC2=C(C(=O)O[C@@]2(C/C(=C/CC1)/C)O)C 0 TCMID_I_26329 itcm_i_37923 37924 (1e,4z)-8-hydroxy-6-oxogermacra-1(10),4,7(11)-trieno-12,8-lactone 101492101 C/C/1=C/C(=O)C2=C(C(=O)O[C@@]2(C/C(=C/CC1)/C)O)C C/C/1=C/C(=O)C2=C(C(=O)O[C@@]2(C/C(=C/CC1)/C)O)C 0 TCMID_I_26328 itcm_i_37924 37925 3-hydroxytanshinone iib 101493014 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC([C@]4(C)CO)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC([C@]4(C)CO)O 2 TCMID_I_30483 itcm_i_37925 37926 3-hydroxycyptotanshinone 101493015 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O 1 TCMID_I_30486 itcm_i_37926 37927 15,16-dihydrotanshinol b 101493016 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)O CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)O 1 TCMID_I_30125 itcm_i_37927 37928 miltirone i 101493017 CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3C(=O)O)C(C)C CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3C(=O)O)C(C)C 2 TCMID_I_26436 itcm_i_37928 37929 methyl dihydronortanshinote 101493018 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC 1 TCMID_I_26438 | TCMID_I_26449 itcm_i_37929 37930 monodydroxytanshinone i 101493019 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC(=C4C)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC(=C4C)O 3 TCMID_I_26435 itcm_i_37930 37931 17-hydroxytanshindiol b 101493020 C[C@@]1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OCC4CO)O C[C@@]1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OCC4CO)O 1 TCMID_I_30123 itcm_i_37931 37932 orcinoside b 101494942 CC1=CC(=CC(=C1CC2=C(C=C(C=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC(=CC(=C1CC2=C(C=C(C=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_27523 itcm_i_37932 37933 orcinoside c 101494943 CC1=CC(=CC(=C1CC2=C(C=C(C=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=CC(=CC(=C1CC2=C(C=C(C=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 TCMID_I_27522 itcm_i_37933 37934 (+ )-α-longipinene 101497309 CC1=CCC2C3C1[C@@]2(CCCC3(C)C)C CC1=CCC2C3C1[C@@]2(CCCC3(C)C)C 0 TCMID_I_35853 itcm_i_37934 37935 breviscaside A 101497745 C1CC(OC[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O C1CC(OC[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O 2 TCMID_I_34901 itcm_i_37935 37936 acetylfawcettiine 101500246 C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@H]4[C@@H]1OC(=O)C)OC(=O)C C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@H]4[C@@H]1OC(=O)C)OC(=O)C 0 TCMID_I_38577 itcm_i_37936 37937 ent-18-acetoxy-17-isobutyryloxy-16betah-kauran-19-oic acid 101500954 CC(C)C(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(COC(=O)C)C(=O)O)C CC(C)C(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(COC(=O)C)C(=O)O)C 0 TCMID_I_27056 itcm_i_37937 37938 saffloquinoside,b 101501319 C1=CC(=CC=C1C[C@]2(C(=O)/C(=C(/C=C/C3=CC=C(C=C3)O)\O)/C(=O)[C@@](C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C[C@]2(C(=O)/C(=C(/C=C/C3=CC=C(C=C3)O)\O)/C(=O)[C@@](C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 2 TCMID_I_30191 itcm_i_37938 37939 artanomalide a 101501874 C/C/1=C/CC2=C(C(=O)O[C@@H]2/C=C(\[C@@H](C[C@@H]1O)OC(=O)C)/C)COC(=O)C C/C/1=C/CC2=C(C(=O)O[C@@H]2/C=C(\[C@@H](C[C@@H]1O)OC(=O)C)/C)COC(=O)C 0 TCMID_I_26362 itcm_i_37939 37940 artanomalide c 101501876 CC1=CC(=O)[C@H]2[C@@]1([C@H]3[C@H](CC[C@@]2(C)O)C(=C)C(=O)O3)O CC1=CC(=O)[C@H]2[C@@]1([C@H]3[C@H](CC[C@@]2(C)O)C(=C)C(=O)O3)O 0 TCMID_I_26360 itcm_i_37940 37941 (6ar, 11ar)-9,10-dimethoxypterocarpan-3-o-beta-glucopyranosyl 101502053 COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_25971 itcm_i_37941 37942 brahminoside 101504860 C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O 4 TCMID_I_36635 itcm_i_37942 37943 (3r),(6r)-6-hydroxy-de-o-methyllasiodiplodin 101517941 C[C@@H]1CC[C@H](CCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O C[C@@H]1CC[C@H](CCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O 1 TCMID_I_9979 itcm_i_37943 37944 deacetyllycoclavine 101518773 C[C@H]1C[C@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@@H]2O)O C[C@H]1C[C@H]2[C@H]3CCCN4[C@@]3(C1)[C@H](CCC4)[C@@H]([C@@H]2O)O 0 TCMID_I_4747 itcm_i_37944 37945 8β-hydroxy phlegmariurine b 101518774 C[C@@H]1CC(=O)N2CCCC3=C(CCC2)C(=O)C[C@@H]3[C@@H]1O C[C@@H]1CC(=O)N2CCCC3=C(CCC2)C(=O)C[C@@H]3[C@@H]1O 0 TCMID_I_10643 itcm_i_37945 37946 7-oxo-12α,13β-dihydroxyabie-8(14)-en-18-oicacid 101521440 CC(C)[C@@]1(C=C2[C@H](C[C@@H]1O)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C)O CC(C)[C@@]1(C=C2[C@H](C[C@@H]1O)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C)O 0 TCMID_I_16305 itcm_i_37946 37947 sventenic acid 101526595 C[C@@]12CCC[C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O C[C@@]12CCC[C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O 0 TCMID_I_39125 itcm_i_37947 37948 tohogeninol 101528286 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H]([C@]3(C)CO)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H]([C@]3(C)CO)O)C 0 TCMID_I_21408 itcm_i_37948 37949 margoclin 101529198 CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O 1 TCMID_I_36597 itcm_i_37949 37950 pyronone 101529802 CC1=CC=C(C(O1)[O-])C(=O)C.[+] CC1=CC=C(C(O1)[O-])C(=O)C.[+] 0 TCMID_I_43073 itcm_i_37950 37951 adenostemmoic acid f 101532856 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O 0 TCMID_I_24813 itcm_i_37951 37952 adenostemmmoside f 101532857 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@@]([C@H]4O)(O5)C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_23670 itcm_i_37952 37953 kaikasaponin ii 101538997 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 TCMID_I_12108 itcm_i_37953 37954 casearimene b 101544839 C/C/1=C\CC/C(=C/C[C@]2(CCC(=C)[C@@H](C2(C)C)CC1)O)/C C/C/1=C\CC/C(=C/C[C@]2(CCC(=C)[C@@H](C2(C)C)CC1)O)/C 0 TCMID_I_3268 itcm_i_37954 37955 3,4-di-o-caffeoylquinic,acid 101552189 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C([C@@H](CC(C2)(O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C([C@@H](CC(C2)(O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O 2 TCMID_I_28671 | TCMID_I_29888 itcm_i_37955 37956 phi-taraxasteryl,acetate 101553159 C[C@@H]1C=C[C@@]2(CC[C@@]3([C@@H]([C@H]2[C@@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C C[C@@H]1C=C[C@@]2(CC[C@@]3([C@@H]([C@H]2[C@@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C 0 TCMID_I_27835 itcm_i_37956 37957 cichorioside C 101553161 C[C@H]1[C@@H]2[C@H](C/C(=C/C[C@@H](/C(=C/[C@@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O C[C@H]1[C@@H]2[C@H](C/C(=C/C[C@@H](/C(=C/[C@@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O 0 TCMID_I_32358 itcm_i_37957 37958 deacetylmatricarin 8-o-β-glucopyronoside 101553162 C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_4749 itcm_i_37958 37959 genistein 7-o-β-d-glucopyranoside-4'-o-[(β-d-glucopyranosyl)-(1→2)-β-d-glucopyrano-side] 101553665 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)O)O 3 TCMID_I_8279 | TCMID_I_18371 | TCMID_I_27149 itcm_i_37959 37960 amentoflavone-7,4',4'''-tri-o-β-d-glucopyrano-side 101563133 CC(=N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[+].[+].[+] CC(=N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)N=C(C)[O-])O)O)[O-].[+].[+].[+] 0 TCMID_I_1033 itcm_i_37960 37961 centelloside E 101568838 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C=C[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C=C[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O 0 TCMID_I_36624 itcm_i_37961 37962 (24s)-lanost-9(11)-ene-3,beta,24,25-triol 101568870 C[C@]12CCC(=O)C([C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4[C@@](C)(CCCC(C)(C)O)O)C)C)(C)C 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CC1=C[C@H]([C@]23[C@H]1[C@@H]4C([C@H](C[C@]2(O3)C)O)C(=C)C(=O)O4)O CC1=C[C@H]([C@]23[C@H]1[C@@H]4C([C@H](C[C@]2(O3)C)O)C(=C)C(=O)O4)O 0 TCMID_I_42358 itcm_i_38012 38013 alpha-cadinol methyl ether 101603132 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)OC)C(C)C CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)OC)C(C)C 0 TCMID_I_26897 itcm_i_38013 38014 guan-fu basez 101603173 CC(C)C(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C CC(C)C(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C 0 TCMID_I_9051 itcm_i_38014 38015 3-oxoishwarane 101603270 C[C@@H]1CCC[C@@]23[C@]1(C(=O)[C@H]4[C@@H](C2)[C@]4(C3)C)C C[C@@H]1CCC[C@@]23[C@]1(C(=O)[C@H]4[C@@H](C2)[C@]4(C3)C)C 0 TCMID_I_16349 itcm_i_38015 38016 6-O-sec-hydroxyaeginetoyl ajugol 101603365 C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](CC[C@@H](C4(C)C)O)(C)O)O 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C[C@@]12CC[C@H]([C@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)CO)O C[C@@]12CC[C@H]([C@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)CO)O 0 TCMID_I_16672 itcm_i_38052 38053 parvifoline b 101618888 C[C@@]1(CCCC23[C@@H]1C[C@H](C45[C@H]2[C@@](C[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O C[C@@]1(CCCC23[C@@H]1C[C@H](C45[C@H]2[C@@](C[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O 0 TCMID_I_16673 itcm_i_38053 38054 glabratine 101620039 COC(=O)C1=CN2CCC3=C([C@@H]2CC1C(CO)C=C)NC4=C3C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC(=O)C1=CN2CCC3=C([C@@H]2CC1C(CO)C=C)NC4=C3C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_8487 itcm_i_38054 38055 3-o-α-l-rhamnopyranosyl(1→2)-β-d-xylopy-ranosyl(1→2)-6-o-methyl-β-d-glucuronopy-ranosyl-soyasapogenol b 22-o-β-d-glucopyra-noside 101620732 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O 0 TCMID_I_18722 itcm_i_38055 38056 3-o-α-l-rhamnopyranosyl(1→2)-β-d-galacto-pyranosyl(1→2)-6-o-methyl-β-d-glucurono-pyranosyl-soyasapogenol b-22-o-β-d-gluco-pyranoside 101620733 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O 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1-O-feruloyl-β-D-xylopyranosyl-(1→6)-β-D-glucopyraboside 101630444 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O 1 TCMID_I_37116 itcm_i_38070 38071 9-[(beta-d-glucopyranosyl-(1-6)-o-d-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methy-1h-phthol[2,3-c]pyran-1-one 101630446 C1[C@H](OC2=C(C1=O)C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O C1[C@H](OC2=C(C1=O)C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O 2 TCMID_I_25683 itcm_i_38071 38072 picrodendrin m 101630474 C/C(=C/1\C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(C)(C)O)OC)C)O)OC1=O)/OC C/C(=C/1\C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(C)(C)O)OC)C)O)OC1=O)/OC 0 TCMID_I_17320 itcm_i_38072 38073 picrodendrin q 101630478 CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(C/C(=C(\C)/OC)/C(=O)O4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(C/C(=C(\C)/OC)/C(=O)O4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC 0 TCMID_I_17322 itcm_i_38073 38074 lecocarpinolide 101630581 CCC(C)C(=O)O[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(\CC/C=C1/C=O)/CO)OC(=O)C2=C)O CCC(C)C(=O)O[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(\CC/C=C1/C=O)/CO)OC(=O)C2=C)O 0 TCMID_I_27020 itcm_i_38074 38075 isogambirine 101630671 CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C=C(C=C4)O CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C=C(C=C4)O 2 TCMID_I_11429 itcm_i_38075 38076 gambireine 101630672 CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)/C(=O)OC CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2CC1C=C)C4=C(N3)C=CC=C4O)/C(=O)OC 2 TCMID_I_8124 itcm_i_38076 38077 5-methyoxymarmesin 101631666 CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)O 2 TCMID_I_14811 itcm_i_38077 38078 cassigarol b 101631690 C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O 3 TCMID_I_3286 itcm_i_38078 38079 premodoroside a 101632068 CC(CCCC(C)COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCOC(=O)C4=CO[C@H]([C@H]5[C@@H]4CC[C@]5(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC(CCCC(C)COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCOC(=O)C4=CO[C@H]([C@H]5[C@@H]4CC[C@]5(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_17800 itcm_i_38079 38080 premodoroside b 101632069 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OCC(C)CCCC(C)CCOC(=O)C3=CO[C@H]([C@H]4[C@@H]3CC[C@]4(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OCC(C)CCCC(C)CCOC(=O)C3=CO[C@H]([C@H]4[C@@H]3CC[C@]4(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 0 TCMID_I_17801 itcm_i_38080 38081 premodoroside c 101632300 CC(CCCC(C)COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCOC(=O)C4=CO[C@H]([C@H]5[C@@H]4CC[C@]5(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC(CCCC(C)COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCOC(=O)C4=CO[C@H]([C@H]5[C@@H]4CC[C@]5(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_17802 itcm_i_38081 38082 2-o-β-d-glucopyranosyl saikosaponin b2 101634038 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_8729 itcm_i_38082 38083 8-o-acetylgoniotriol 101634226 CC(=O)O[C@@H](C1=CC=CC=C1)[C@@H]([C@@H]2[C@@H](C=CC(=O)O2)O)O CC(=O)O[C@@H](C1=CC=CC=C1)[C@@H]([C@@H]2[C@@H](C=CC(=O)O2)O)O 1 TCMID_I_405 itcm_i_38083 38084 Coryphidine 101634374 CC(=O)N1C[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3C[C@H](CC4)C(=C5)CC67CCN(C6CC(C=C7)O)C)C1=O)C CC(=O)N1C[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3C[C@H](CC4)C(=C5)CC67CCN(C6CC(C=C7)O)C)C1=O)C 0 TCMID_I_36515 itcm_i_38084 38085 lactarol 101634578 C[C@@H](CC1=COC=C1CO)C2=CCC(C2)(C)C C[C@@H](CC1=COC=C1CO)C2=CCC(C2)(C)C 1 TCMID_I_12428 itcm_i_38085 38086 casteloside b 101634584 C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O 0 TCMID_I_3299 itcm_i_38086 38087 2-hydroxy-3,2',6'-trimethoxy-4'-(2,3-epoxy-1-hydroxypropyl)-5-(3-hydroxy-1-propenyl)biphenyl 101634593 COC1=CC(=CC(=C1O)C2=C(C=C(C=C2OC)C(C3CO3)O)OC)/C=C/CO COC1=CC(=CC(=C1O)C2=C(C=C(C=C2OC)C(C3CO3)O)OC)/C=C/CO 2 TCMID_I_10787 itcm_i_38087 38088 16β-hydroxylupeol 3-o-palmitate 101634610 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)C(=C)C)C 0 TCMID_I_10347 itcm_i_38088 38089 1 beta,4 beta,7 alpha-trihydroxyeudcsmane 101634632 CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O 0 TCMID_I_27013 itcm_i_38089 38090 neriumoside 101634641 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O 0 TCMID_I_36688 itcm_i_38090 38091 15β,16β-epoxy-17-hydroxy-ent-kauran- 19-oic acid 101635460 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)CO)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)CO)(C)C(=O)O 0 TCMID_I_42378 itcm_i_38091 38092 galloyloxypaeoniflorin 101636348 C[C@]12C[C@]3(C4C[C@@]1([C@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O C[C@]12C[C@]3(C4C[C@@]1([C@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O 2 TCMID_I_32365 itcm_i_38092 38093 10一hydroxytalatizamine 101636479 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)OC)COC 0 TCMID_I_43406 itcm_i_38093 38094 6,7-seco-19,20-epoxyangustilobine b 101636548 CN1CCC2[C@@](COCC3C2(C1)O3)(C4=CC5=CC=CC=C5N4)C(=O)OC CN1CCC2[C@@](COCC3C2(C1)O3)(C4=CC5=CC=CC=C5N4)C(=O)OC 2 TCMID_I_19597 itcm_i_38094 38095 6-hydroxykaempferol,3-rutinoside-6-glucoside 101637090 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O 3 TCMID_I_29542 itcm_i_38095 38096 13β,18-dihydroeurycomanol 101637224 C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)C)O)O C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)C)O)O 0 TCMID_I_5610 itcm_i_38096 38097 eurycomanol-2-o-β-glucopyranoside 101637225 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_7650 itcm_i_38097 38098 Penstemoside 101637370 C[C@@H]1C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@@H]1C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 TCMID_I_32366 itcm_i_38098 38099 astragaloside viii methylester 101638318 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O TCMID_I_1944 itcm_i_38099 38100 25(s)-ruscogenin 1-o-α-l-rhamnopy-ranosyl-(1→2)-β-d-xylopyranoside 101641343 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 0 TCMID_I_19056 | TCMID_I_25353 itcm_i_38100 38101 ilexoside xxxvii 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6(C5=CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@@H](C8)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6(C5=CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@@H](C8)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O 0 TCMID_I_43376 | TCMID_I_43378 itcm_i_38122 38123 isocurculigine 101664511 C1=CC(=C(C=C1[C@@H]([C@@H](CCC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=C(C=C1[C@@H]([C@@H](CCC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 2 TCMID_I_34902 itcm_i_38123 38124 1-O-methylcurculigine 101664512 CO[C@H](C1=CC(=C(C=C1)O)O)[C@@H](CCC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5C=CC7=C8CC(C[C@H]([C@@]8(CC[C@]76C)C)O)(C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5C=CC7=C8CC(C[C@H]([C@@]8(CC[C@]76C)C)O)(C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O 0 TCMID_I_22927 itcm_i_38127 38128 yunganoside e2 101664546 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@](CC(=O)[C@@]5(CC[C@]43C)C)(C)C(=O)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@](CC(=O)[C@@]5(CC[C@]43C)C)(C)C(=O)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O 0 TCMID_I_22928 itcm_i_38128 38129 yunganoside f2 101664547 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@](C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C(=O)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@](C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C(=O)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O 0 TCMID_I_22929 itcm_i_38129 38130 glyasperin k 101664570 CC(=CCC1=C(C=C2C(=C1O)C(=O)[C@H](CO2)C3=C(C=C(C=C3)OC)O)OC)C CC(=CCC1=C(C=C2C(=C1O)C(=O)[C@H](CO2)C3=C(C=C(C=C3)OC)O)OC)C 2 TCMID_I_8801 itcm_i_38130 38131 glyasperin m 101664572 CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=C(C3=O)C(=CC(=C4)O)OC)C CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=C(C3=O)C(=CC(=C4)O)OC)C 2 TCMID_I_8802 itcm_i_38131 38132 mthyljasmote 101665618 CC/C=C\C[C@]1([C@@H](CCC1=O)CC(=O)OC)C CC/C=C\C[C@]1([C@@H](CCC1=O)CC(=O)OC)C 0 TCMID_I_34389 itcm_i_38132 38133 acetylastragaloside 101665834 CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C 0 TCMID_I_23690 | TCMID_I_27575 | TCMID_I_41165 itcm_i_38133 38134 10β-benzoyloxy-5α-(3'-dimethylamino-3'-phenyl)propanoxy-1β-hydroxy-7β,9α,13α-tri-acetoxy-11(15→1)-abeo-taxa-4(20),11-dien 101667558 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_2256 | TCMID_I_25196 itcm_i_38134 38135 10β-benzoyloxy-1β-hydroxy-5α-(3'-methyl-amino-3'-phenyl)propanoxy-7β,9α,13α-triace-toxy-11(15→1)-abeo-taxa-4(20),11-diene 101667559 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 2 TCMID_I_2258 | TCMID_I_25195 itcm_i_38135 38136 isoergosterone 101667976 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C 0 TCMID_I_11410 itcm_i_38136 38137 dihydrotutin 101668470 CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O 0 TCMID_I_5731 itcm_i_38137 38138 7β-acetoxy-9-acetylspicataxine 101670646 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C 1 TCMID_I_120 | TCMID_I_25548 itcm_i_38138 38139 longirabdolide c 101670648 CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)O)C CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)O)C 0 TCMID_I_12966 itcm_i_38139 38140 AnemarrhesapininIII 101672280 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)OC1 0 TCMID_I_40126 itcm_i_38140 38141 Anemarrhesaponin II 101672380 C[C@H]1[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O C[C@H]1[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O 0 TCMID_I_40143 | TCMID_I_43377 itcm_i_38141 38142 methyl deltoside 101674002 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC 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CC(=C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O 0 TCMID_I_37303 itcm_i_38145 38146 (?)-16β,17-epoxykauran-19-oicacid 101676173 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]5(C4)CO5)(C)C(=O)O 0 TCMID_I_7155 itcm_i_38146 38147 sikokianin c 101676234 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O 4 TCMID_I_19876 itcm_i_38147 38148 2-deacetyltaxine a 101676778 CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@H]([C@@H](C4=CC=CC=C4)N(C)C)O)C)O CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)O)/[C@H](C[C@@H]3O)OC(=O)[C@H]([C@@H](C4=CC=CC=C4)N(C)C)O)C)O 1 TCMID_I_4779 itcm_i_38148 38149 novelrabdosin 101677688 CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C 0 TCMID_I_15839 | TCMID_I_37460 itcm_i_38149 38150 (-)-oblongine 101677941 C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C 2 TCMID_I_30510 itcm_i_38150 38151 lablab saponin i 101681947 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8OC9CC(=O)C(=C(O9)C)O)(C)C)C=O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8OC9CC(=O)C(=C(O9)C)O)(C)C)C=O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 TCMID_I_27602 itcm_i_38151 38152 mussaendoside Q 101682155 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C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)CC4OC(=O)C7=CC=C(C=C7)OC)(C)C)C C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)CC4OC(=O)C7=CC=C(C=C7)OC)(C)C)C 2 TCMID_I_38449 itcm_i_38213 38214 isoochotensine 101710083 CN1CCC2=CC(=C(C=C2[C@@]13CC4=CC5=C(C=C4C3=C)OCO5)OC)O CN1CCC2=CC(=C(C=C2[C@@]13CC4=CC5=C(C=C4C3=C)OCO5)OC)O 2 TCMID_I_11568 itcm_i_38214 38215 1-acetoxy-3-methoxy-9,10-anthraquinone 101710607 CC1=CC2=C(C(=C1)C(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O CC1=CC2=C(C(=C1)C(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O 2 TCMID_I_28031 itcm_i_38215 38216 o-methylmaritidine 101711019 CO[C@H]1C[C@H]2[C@]3(CCN2CC4=CC(=C(C=C43)OC)OC)C=C1 CO[C@H]1C[C@H]2[C@]3(CCN2CC4=CC(=C(C=C43)OC)OC)C=C1 1 TCMID_I_14570 itcm_i_38216 38217 piefeltarraenin VIII 101711553 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)(C)O)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)(C)O)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O 0 TCMID_I_37032 itcm_i_38217 38218 excisanin e 101712256 CC(=O)OC[C@]1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C CC(=O)OC[C@]1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C 0 TCMID_I_7677 itcm_i_38218 38219 3β-methoxy-16α-hydroxyursa-12,19(29)-dien-27,28-dioicacid 101712262 C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)[C@@H]2C1=C)C(=O)O)O)C(=O)O C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)[C@@H]2C1=C)C(=O)O)O)C(=O)O 0 TCMID_I_13964 itcm_i_38219 38220 1-oxo-7α-hydroxysitosterol 101712318 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(C(=O)C[C@@H](C4)O)C)O)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(C(=O)C[C@@H](C4)O)C)O)C)C(C)C 0 TCMID_I_16345 itcm_i_38220 38221 reline ethyl ether 101712321 CCO[C@@H]1[C@H]2C3/C(=C/C)/[C@@H]4C[C@H](N3O1)C5=NC6=CC=CC=C6[C@]25[C@@H]4C(=O)OC CCO[C@@H]1[C@H]2C3/C(=C/C)/[C@@H]4C[C@H](N3O1)C5=NC6=CC=CC=C6[C@]25[C@@H]4C(=O)OC 1 TCMID_I_35070 itcm_i_38221 38222 schol-arine-N(4)-oxide 101712323 C[C@@H]([C@@H]1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5OC)C(=O)OC)[O-])O C[C@@H]([C@@H]1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5OC)C(=O)OC)[O-])O 1 TCMID_I_35076 itcm_i_38222 38223 pubescenine 101712483 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC)O)O)O)COC 0 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C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_39931 itcm_i_38225 38226 leucostine 101712964 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@@H]6[C@@H]([C@H]5[C@H]4[C@@H]6O)O)OC)O)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@@H]6[C@@H]([C@H]5[C@H]4[C@@H]6O)O)OC)O)O)OC)O)COC 0 TCMID_I_32380 itcm_i_38226 38227 eudesma-3,5,11-triene 101713110 CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C)C CC1=CCC[C@]2(C1=C[C@@H](CC2)C(=C)C)C 0 TCMID_I_7499 itcm_i_38227 38228 trachyloban-18-oicacid 101713119 C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@H]5[C@@H](C3)[C@]5(C4)C)(C)C(=O)O 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trans-p-hydroxycinmoylrutaevin 101715634 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)OC(=O)/C=C/C8=CC=C(C=C8)O)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)OC(=O)/C=C/C8=CC=C(C=C8)O)C 2 TCMID_I_9913 itcm_i_38231 38232 (25r)-1β,2α-dihydroxyspirost-5-en-3β-yl o-α-l-rhamnopyranosyl-(1→2)-β-d-galactopyrano-side 101716522 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H]([C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H]([C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6126 | TCMID_I_6130 itcm_i_38232 38233 1β,2α-dihydroxyspirosta-5,25(27)-dien-3β-ylo-α-d-rhamnopyranosyl-(1→2)-β-l-galacto-pyranoside 101716523 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H]([C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CCC(=C)CO8 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H]([C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CCC(=C)CO8 0 TCMID_I_6123 itcm_i_38233 38234 (25r)-1β,2α-dihydroxy-5α-spirostan-3β-ylo-α-l-rhamnopyranosyl-(1→2)-β-d-galacto-pyranoside 101716525 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H]([C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H]([C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6125 itcm_i_38234 38235 isopimara-7,15-dien-3β-ol 101716771 C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)C1)C=C C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)C1)C=C 0 TCMID_I_11592 itcm_i_38235 38236 escin ivg 101716835 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_7362 itcm_i_38236 38237 escin ivh 101716836 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)O 0 TCMID_I_7363 itcm_i_38237 38238 escin vib 101716837 C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]8[C@@]1([C@H]([C@@H](C(C8)(C)C)OC(=O)C)O)CO)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]8[C@@]1([C@H]([C@@H](C(C8)(C)C)OC(=O)C)O)CO)C 0 TCMID_I_7364 itcm_i_38238 38239 3',4'-methylenedioxy-(2'',3'':7,8)-furanoflavanone 101717110 C1[C@H](OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5 C1[C@H](OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5 3 TCMID_I_14361 itcm_i_38239 38240 6-hydroxy-1,2,5-trimethoxyxanthone 101717280 COC1=C(C2=C(C=C1)OC3=C(C2=O)C=CC(=C3OC)O)OC COC1=C(C2=C(C=C1)OC3=C(C2=O)C=CC(=C3OC)O)OC 3 TCMID_I_10804 itcm_i_38240 38241 7-hydroxy-1,2,8-trimethoxyxanthone 101717282 COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)OC COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)OC 3 TCMID_I_10805 itcm_i_38241 38242 3,6-dideoxy-10-hydroxypseudoanisatin 101717592 CC1CC[C@]2(C13CC(=O)C([C@@]2(COC(=O)[C@@H]3O)C)C)O CC1CC[C@]2(C13CC(=O)C([C@@]2(COC(=O)[C@@H]3O)C)C)O 0 TCMID_I_5473 itcm_i_38242 38243 (13r,14s)-ent-8α,13;14,15-diepoxy-13-epi-labdan-3-one 101717754 C[C@@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC[C@](O3)(C)[C@@H]4CO4)C)(C)C C[C@@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC[C@](O3)(C)[C@@H]4CO4)C)(C)C 0 TCMID_I_5490 itcm_i_38243 38244 agallochin d 101717757 C[C@]12CCC(=O)C([C@@H]1CCC3=C[C@@](C[C@H]([C@H]23)O)(C)C=C)(C)C C[C@]12CCC(=O)C([C@@H]1CCC3=C[C@@](C[C@H]([C@H]23)O)(C)C=C)(C)C 0 TCMID_I_687 itcm_i_38244 38245 8α-hydroxy-4-epi-sonchucarpolide 101717790 C[C@@]12C[C@@H]([C@@H]3C([C@H]1[C@H](CC[C@H]2O)C=O)OC(=O)C3=C)O C[C@@]12C[C@@H]([C@@H]3C([C@H]1[C@H](CC[C@H]2O)C=O)OC(=O)C3=C)O 0 TCMID_I_10081 itcm_i_38245 38246 methyl 15,16-epoxy-12-oxo-8(17),13(16),14-ent-labdatrien-19-oate 101717849 C[C@@]12CCC[C@@]([C@@H]1CCC(=C)[C@H]2CC(=O)C3=COC=C3)(C)C(=O)OC C[C@@]12CCC[C@@]([C@@H]1CCC(=C)[C@H]2CC(=O)C3=COC=C3)(C)C(=O)OC 1 TCMID_I_14401 itcm_i_38246 38247 teucroside 101717931 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)OC4=C(C=C(C=C4)CCOC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)OC4=C(C=C(C=C4)CCOC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O)O 2 TCMID_I_21205 itcm_i_38247 38248 s-(+)-skyrin-6-o-α-arabinofuranoside 101718008 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)C5=C6C(=C(C=C5O)O)C(=O)C7=C(C6=O)C=C(C=C7O)C 4 TCMID_I_19995 itcm_i_38248 38249 mucicacid dimethyl ester 2-o-gallate 101718253 COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)OC)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)OC)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O 1 TCMID_I_15000 itcm_i_38249 38250 (22e)-25,26,27-trinor-3β-hydroxycycloart-22-en-24-al 101718403 C[C@H](/C=C/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](/C=C/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_21966 itcm_i_38250 38251 27-nor-3β-hydroxy-25-oxocycloartane 101718404 C[C@H](CCCC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CCCC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_15750 itcm_i_38251 38252 anhuienoside c 101718869 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O 0 TCMID_I_1253 itcm_i_38252 38253 anhuienoside e 101718870 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_1255 itcm_i_38253 38254 anhuienoside f 101718871 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)C=O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)C=O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_3820 itcm_i_38255 38256 sudachinoid b 101718896 C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)O)(C)C)C C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)O)(C)C)C 0 TCMID_I_20433 itcm_i_38256 38257 (25R)-5α-furost-3β,22α-diol-12-one-26-carboxylic acid-3-O-β-Dglucopyranosyl(- 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TCMID_I_1660 itcm_i_38282 38283 (9s,10s)-ent-9,10-epoxyverticillol 101727225 C/C/1=C/C[C@@H]2CC[C@]([C@H](C2(C)C)CC[C@]3([C@@H](O3)CC1)C)(C)O C/C/1=C/C[C@@H]2CC[C@]([C@H](C2(C)C)CC[C@]3([C@@H](O3)CC1)C)(C)O 0 TCMID_I_7217 itcm_i_38283 38284 chironiside 101727261 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O 0 TCMID_I_3539 itcm_i_38284 38285 6'-o-β-d-fructofuranosylswertiamarin 101727262 C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O 0 TCMID_I_7969 itcm_i_38285 38286 5''-o-β-d-glucopyranosylamarogentin 101727263 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itcm_i_38321 38322 (1'S,6'R)-8'-hydroxyabscisic acid-β-D-glucoside 101731602 CC1=CC(=O)C[C@@]([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=CC(=O)C[C@@]([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_42430 itcm_i_38322 38323 crassifogenin B 101733177 C1=CC(=C(C=C1C(=O)C2=C3C=C(C(=CC3=CC(=C2)O)O)O)O)O C1=CC(=C(C=C1C(=O)C2=C3C=C(C(=CC3=CC(=C2)O)O)O)O)O 3 TCMID_I_34906 itcm_i_38323 38324 crassifoside A 101733178 C1=CC(=C(C=C1C(=O)C2=C3C=C(C(=CC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C(=O)C2=C3C=C(C(=CC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 3 TCMID_I_34905 itcm_i_38324 38325 orchioside d 101733179 C1=CC(=C(C=C1C#CCC2C(O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1C#CCC2C(O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O)O 2 TCMID_I_27526 itcm_i_38325 38326 kopsifoline d 101733512 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itcm_i_38330 38331 maoecrystal g 101735666 CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O 0 TCMID_I_13522 itcm_i_38331 38332 scandel 101735693 CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)O)C=O)C CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)O)C=O)C 3 TCMID_I_19434 itcm_i_38332 38333 thelephantin m 101735697 C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C(=C2C4=CC=C(C=C4)O)O)OC(=O)C5=CC=CC=C5)C6=CC(=C(C(=C6)O3)O)O C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C(=C2C4=CC=C(C=C4)O)O)OC(=O)C5=CC=CC=C5)C6=CC(=C(C(=C6)O3)O)O 5 TCMID_I_21289 itcm_i_38333 38334 (+)-3,13-clerodadien-16,15-olid-18-oicacid 101736433 C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C 0 TCMID_I_3834 | TCMID_I_6466 itcm_i_38334 38335 (13z,9'z)-lutein-5,6-epoxide 101736859 CC1=C[C@@H](CC([C@H]1/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C23C(C[C@H](CC2(O3)C)O)(C)C)\C)/C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C23C(C[C@H](CC2(O3)C)O)(C)C)\C)/C)(C)C)O 0 TCMID_I_13125 itcm_i_38335 38336 (1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane 101740875 C[C@]1(C[C@]([C@@H](C[C@@H]1Cl)Br)(CBr)Cl)/C=C/Cl C[C@]1(C[C@]([C@@H](C[C@@H]1Cl)Br)(CBr)Cl)/C=C/Cl 0 TCMID_I_2619 itcm_i_38336 38337 dimeric4,2',4'-trihydroxydihydrochalcone 101740969 C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3)O)O)C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H]2C(=O)C3=C(C=C(C=C3)O)O)C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O 4 TCMID_I_6194 itcm_i_38337 38338 capitellataquinone b 101741041 CC(C)(C1C(C2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O)O CC(C)(C1C(C2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O)O 2 TCMID_I_3133 itcm_i_38338 38339 capitellataquinone c 101741042 CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=CC=CC=C4C3=O)CO)O CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=CC=CC=C4C3=O)CO)O 2 TCMID_I_3134 itcm_i_38339 38340 capitellataquinone d 101741043 CC1=CC2=C(C3=C1OC(C3)C(C)(C)O)C(=O)C4=CC=CC=C4C2=O CC1=CC2=C(C3=C1OC(C3)C(C)(C)O)C(=O)C4=CC=CC=C4C2=O 2 TCMID_I_3135 itcm_i_38340 38341 cowagarcinone d 101741108 CC(=CCCC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)O)C)C CC(=CCCC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)O)C)C 3 TCMID_I_4198 itcm_i_38341 38342 altissimacouniarin B 101741713 CC(=CCCC1(C(O1)COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)C)C CC(=CCCC1(C(O1)COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)C)C 2 TCMID_I_34521 itcm_i_38342 38343 (+)-manilamine 101741721 CN1CC[C@@H](/C(=C/CO)/C1)C(=C)C2=CC3=CC=CC=C3N2 CN1CC[C@@H](/C(=C/CO)/C1)C(=C)C2=CC3=CC=CC=C3N2 2 TCMID_I_13494 | TCMID_I_35062 itcm_i_38343 38344 oleifolioside b 101741786 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O 0 TCMID_I_16058 itcm_i_38344 38345 secomahubanolide 101741814 CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC 0 TCMID_I_19613 itcm_i_38345 38346 zuihoelide 101741815 CCCCCCCCCCCCCCCC/C(=C/1\[C@@H](C(=C)OC1=O)O)/C CCCCCCCCCCCCCCCC/C(=C/1\[C@@H](C(=C)OC1=O)O)/C 0 TCMID_I_23013 itcm_i_38346 38347 1,6-di-o-sipoylglucose 101743467 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O)O 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C[C@@]12CCC(=O)[C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)CO 0 TCMID_I_5939 itcm_i_38350 38351 merresectine a 101743682 COC1=CC=C(C=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3 COC1=CC=C(C=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3 1 TCMID_I_13778 itcm_i_38351 38352 merredissine 101743683 CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)OC(=O)C3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)OC CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)OC(=O)C3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)OC 2 TCMID_I_13777 itcm_i_38352 38353 terrestrin c 101743853 CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4 CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4 4 TCMID_I_20992 itcm_i_38353 38354 terrestrin e 101743854 C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2OC4=CC(=C(C=C43)O)O)OC(=O)CC5=CC=CC=C5)OC(=O)CC6=CC=CC=C6)C7=CC(=C(C=C7)O)O C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2OC4=CC(=C(C=C43)O)O)OC(=O)CC5=CC=CC=C5)OC(=O)CC6=CC=CC=C6)C7=CC(=C(C=C7)O)O 7 TCMID_I_20994 itcm_i_38354 38355 terrestrin f 101743855 CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4)OC5=CC(=C(C=C52)O)O)OC(=O)CC6=CC=CC=C6 CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)OC(=O)CC4=CC=CC=C4)OC5=CC(=C(C=C52)O)O)OC(=O)CC6=CC=CC=C6 6 TCMID_I_20995 itcm_i_38355 38356 terrestrin g 101743856 C1=CC=C(C=C1)CC(=O)OC2=C(C3=C(C(=C2C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)OC6=CC(=C(C=C63)O)O)OC(=O)CC7=CC=CC=C7 C1=CC=C(C=C1)CC(=O)OC2=C(C3=C(C(=C2C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)OC6=CC(=C(C=C63)O)O)OC(=O)CC7=CC=CC=C7 7 TCMID_I_20996 itcm_i_38356 38357 2(e),9(z),16-heptadecatriene-4,6-diyne-8-ol 101745966 C/C=C/C#CC#C[C@H](/C=C\CCCCCC=C)O C/C=C/C#CC#C[C@H](/C=C\CCCCCC=C)O 0 TCMID_I_9381 itcm_i_38357 38358 3-(z)-coumaroyllupeol 101746562 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C 1 TCMID_I_4168 itcm_i_38358 38359 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101923137 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C 0 TCMID_I_992 itcm_i_38483 38484 3'-acetylechitine 101924036 C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC(=O)C C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC(=O)C 0 TCMID_I_37200 itcm_i_38484 38485 alangionoside j 101924227 C[C@H]1C[C@@H](CC([C@@H]1CC[C@@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@H]1C[C@@H](CC([C@@H]1CC[C@@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_26647 | TCMID_I_35356 itcm_i_38485 38486 foeniculosides viii 101924277 C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O 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C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]5[C@]2(O5)C(=O)OC)C)OC(=O)C 1 TCMID_I_12266 itcm_i_38489 38490 βetavulgaroside i 101926716 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O 0 TCMID_I_2323 itcm_i_38490 38491 25-hydroxy-poricoic,acid,c 101928114 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)CO)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)CO)C)C)O)C(=O)O 0 TCMID_I_29871 | TCMID_I_32390 itcm_i_38491 38492 (25r,s)-5α-spirostane-2α,3β-diol 3-o-[o-β-d-glucopyranosyl-(1→2)]-o-[β-d-glucopyranos-yl-(1→3)]-o-β-d-glucopyranosyl-(1→4)-β-d-galactopyranoside] 101932450 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_20197 | TCMID_I_25261 | TCMID_I_26519 itcm_i_38492 38493 cedrusinin 101932601 CC(=O)OCCCC1=CC2=C(C=C1)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC CC(=O)OCCCC1=CC2=C(C=C1)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC 2 TCMID_I_32391 itcm_i_38493 38494 przewaline 101936515 CN1CCC2=C3C(=C(C=C2C1CC4=C(C(=C(C=C4)OC)OC5=C(C=C6C(=C5OC)CC7=NC=CC8=CC(=C(C6=C78)OC)OC)OC)OC)OC)OCO3 CN1CCC2=C3C(=C(C=C2C1CC4=C(C(=C(C=C4)OC)OC5=C(C=C6C(=C5OC)CC7=NC=CC8=CC(=C(C6=C78)OC)OC)OC)OC)OC)OCO3 5 TCMID_I_39468 itcm_i_38494 38495 (+)-N-methylntenine 101936517 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC)C 2 TCMID_I_39480 itcm_i_38495 38496 przewalidine 101937122 C[N+]1(C[C@H]2C3=C(C[C@@H]1C4=CC(=C(C=C24)OC)O)C(=C(C=C3)OC)O)C C[N+]1(C[C@H]2C3=C(C[C@@H]1C4=CC(=C(C=C24)OC)O)C(=C(C=C3)OC)O)C 2 TCMID_I_39458 itcm_i_38496 38497 przewalskine 101937316 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC 4 TCMID_I_39470 itcm_i_38497 38498 przewalstinine 101937317 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC 4 TCMID_I_32392 itcm_i_38498 38499 przewalstidine 101937318 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC 4 TCMID_I_32393 itcm_i_38499 38500 przewalstidinine 101937319 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC 4 TCMID_I_39472 itcm_i_38500 38501 przewalskinine 101937461 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)C[C@@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC 4 TCMID_I_39469 itcm_i_38501 38502 przewalstine 101937462 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC 4 TCMID_I_39471 itcm_i_38502 38503 (2r,3r)-10(e)-13-sandalnol-13-al 101938004 C/C(=C\CC[C@]1([C@@H]2CC[C@]1([C@H](C2)O)C)C)/CO C/C(=C\CC[C@]1([C@@H]2CC[C@]1([C@H](C2)O)C)C)/CO 0 TCMID_I_26600 itcm_i_38503 38504 interiorin d 101938316 C[C@H]1CC2=CC(=O)C(=C(C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@@H]1C)OC(=O)C6=CC=CC=C6)OC)OC C[C@H]1CC2=CC(=O)C(=C(C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@@H]1C)OC(=O)C6=CC=CC=C6)OC)OC 2 TCMID_I_11099 itcm_i_38504 38505 8-deacetylyuconitine 101938470 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC 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itcm_i_38508 38509 tetrahydrohinokiflavone 101938918 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(CC5=O)C6=CC=C(C=C6)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(CC5=O)C6=CC=C(C=C6)O)O 4 TCMID_I_21056 itcm_i_38509 38510 4-o-[(2e,5 e)-3,7-dimethyl-2,5-octadiene-7-ol]-sipyl alcohol 101939209 C/C(=C\COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C/C=C/C(C)(C)O C/C(=C\COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C/C=C/C(C)(C)O 1 TCMID_I_6380 itcm_i_38510 38511 munjistin methyl ether 101939212 COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O 2 TCMID_I_15069 itcm_i_38511 38512 11α,16β,23,28-tetrahydroxyolean-12-en-3β-yl-[β-d-glucopyranosyl-(1→2)]-[β-d-glucopyra-nosyl-(1→3)]-β-d-fucopyranoside 101942757 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C(C=C5[C@]4(CC([C@@]6([C@@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 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CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)C 0 TCMID_I_29942 itcm_i_38514 38515 Methyl ganoderate C 101945500 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 TCMID_I_37160 itcm_i_38515 38516 davidiol b 101945535 C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O 6 TCMID_I_4695 itcm_i_38516 38517 itrabin 101949518 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O 0 TCMID_I_11790 itcm_i_38517 38518 otophylloside a 101953010 C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O 1 TCMID_I_16259 itcm_i_38518 38519 ugonstilbene b 101953267 C[C@]12CCCC([C@H]1CC3=C(C=C(C=C3O2)/C=C/C4=CC=C(C=C4)O)O)(C)C C[C@]12CCCC([C@H]1CC3=C(C=C(C=C3O2)/C=C/C4=CC=C(C=C4)O)O)(C)C 2 TCMID_I_22171 itcm_i_38519 38520 cyclobakuchiol C 101956380 C[C@]1(CC[C@@H]([C@H](C1)C2=CC=C(C=C2)O)C(C)(C)O)C=C C[C@]1(CC[C@@H]([C@H](C1)C2=CC=C(C=C2)O)C(C)(C)O)C=C 1 TCMID_I_32394 itcm_i_38520 38521 phyllostachysin c 101960703 CC(=O)O[C@H]1[C@H]2[C@]3(CC[C@H](C2(C)C)O)CO[C@]1([C@]45[C@H]3[C@@H]6[C@@H](O6)[C@H](C4)C(=C)[C@H]5O)O CC(=O)O[C@H]1[C@H]2[C@]3(CC[C@H](C2(C)C)O)CO[C@]1([C@]45[C@H]3[C@@H]6[C@@H](O6)[C@H](C4)C(=C)[C@H]5O)O 0 TCMID_I_17214 itcm_i_38521 38522 2,3,5,4-tetrahydroxystilbene 2-o-beta-d-glucoside 101960741 C1=CC(=CC=C1/C=C\C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=CC=C1/C=C\C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_27731 itcm_i_38522 38523 lycopoclavamine-A 101961408 C[C@H]1C[C@H]2CC(=O)C3=CCCN4CCC[C@]23[C@]4(C1)O C[C@H]1C[C@H]2CC(=O)C3=CCCN4CCC[C@]23[C@]4(C1)O 0 TCMID_I_38590 itcm_i_38523 38524 cis-Maneonene A 101963291 CC/C(=C\1/[C@@H]2[C@@H]3[C@H](O1)CC([C@H]2[C@@H](/C=C/C#C)Cl)O3)/Br CC/C(=C\1/[C@@H]2[C@@H]3[C@H](O1)CC([C@H]2[C@@H](/C=C/C#C)Cl)O3)/Br 0 TCMID_I_12611 itcm_i_38524 38525 isotoosendanin 101965424 CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@]5([C@@H]4C(=O)C[C@@H]5C6=COC=C6)C)OC(=O)C)C)O)C)O)O CC(=O)O[C@@H]1C[C@@H]([C@@]23COC([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@]5([C@@H]4C(=O)C[C@@H]5C6=COC=C6)C)OC(=O)C)C)O)C)O)O 1 TCMID_I_11740 itcm_i_38525 38526 styraxlignolide a 101966709 COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC 3 TCMID_I_20406 itcm_i_38526 38527 papyriogenin b 101967007 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)C)(C)C 0 TCMID_I_16624 itcm_i_38527 38528 papyriogenin g 101967008 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC([C@@H]([C@@H]6[C@@]5(CC[C@]43C)C(=O)O6)O)(C)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC([C@@H]([C@@H]6[C@@]5(CC[C@]43C)C(=O)O6)O)(C)C)C)(C)C)O 0 TCMID_I_16628 | TCMID_I_27795 itcm_i_38528 38529 sylvestroside ii 101967017 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C/C=C(/C)\C(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC C/C=C(/C)\C(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC 2 TCMID_I_1232 itcm_i_38682 38683 prerotundifuran 102090429 C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)OC(=O)C C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)OC(=O)C 0 TCMID_I_35037 itcm_i_38683 38684 pregaleopsin 102090450 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)C CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C)C 0 TCMID_I_17765 itcm_i_38684 38685 pteroside m 102090488 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C C[C@@H]1CC2=C(C1=O)C(=C(C(=C2O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C 1 TCMID_I_18109 itcm_i_38685 38686 lup-20(29)-ene-3β,24-diol 102090493 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)C 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C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 0 TCMID_I_10710 | TCMID_I_31270 itcm_i_38690 38691 15β-hydroxysoladulcidine 102093831 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 0 TCMID_I_10711 itcm_i_38691 38692 15α-hydroxytomatidine 102093832 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 0 TCMID_I_10771 | TCMID_I_31280 itcm_i_38692 38693 15α-hydroxytomatidenol 102093833 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 0 TCMID_I_10770 | TCMID_I_31279 itcm_i_38693 38694 15α-hydroxysolasodine 102093834 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 0 TCMID_I_10712 | TCMID_I_31271 itcm_i_38694 38695 veratroyl zygadenine 102093838 C[C@H]1CC[C@H]2C([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O C[C@H]1CC[C@H]2C([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O 1 TCMID_I_32194 itcm_i_38695 38696 shanciol,g 102097660 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TCMID_I_527 | TCMID_I_28580 itcm_i_38707 38708 gelseverine 102118041 CN1C[C@]2([C@@H]3C[C@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C CN1C[C@]2([C@@H]3C[C@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C 1 TCMID_I_8260 itcm_i_38708 38709 1β,2α,3β,19α-tetrayhdroxyurs-12-en-28-oic acid-28-O-{-β-D-glucopyranosyl(1→2)-β-D-galactopyranoside 102119216 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_34433 itcm_i_38709 38710 melissoidesin a 102121384 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)C(=O)C4=C)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)C(=O)C4=C)O)C)O 0 TCMID_I_13681 itcm_i_38710 38711 melissoidesin b 102121385 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C)O 0 TCMID_I_13682 itcm_i_38711 38712 melissoidesin d 102121392 CCOC[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O CCOC[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O 0 TCMID_I_13684 itcm_i_38712 38713 shanciol,d 102121476 COC1=CC(=CC2=C1C3=CC4=C(C=C3CC2)OC[C@@H]([C@H]4O)C5=CC(=C(C=C5)O)OC)O COC1=CC(=CC2=C1C3=CC4=C(C=C3CC2)OC[C@@H]([C@H]4O)C5=CC(=C(C=C5)O)OC)O 3 TCMID_I_29765 itcm_i_38713 38714 tetrandrine-2'-n-alpha-oxide 102121490 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)OC)OC 4 TCMID_I_25998 itcm_i_38714 38715 fangchinoline-2'-n-alpha-oxide 102121829 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)O)OC 4 TCMID_I_25999 itcm_i_38715 38716 taraxer-14-ene 102122103 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCCC([C@@H]5C[C@H]([C@]4(C3=CC2)C)O)(C)C)C)C)(C)C C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCCC([C@@H]5C[C@H]([C@]4(C3=CC2)C)O)(C)C)C)C)(C)C 0 TCMID_I_20693 itcm_i_38716 38717 3,3,7,11-tetramethyl-tricyclo[6 102131466 C[C@H]1CC[C@@H]2[C@]13CCC(=C3CC2(C)C)C C[C@H]1CC[C@@H]2[C@]13CCC(=C3CC2(C)C)C 0 TCMID_I_30182 itcm_i_38717 38718 esculentoicacid b 102134163 C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C(=O)O 0 TCMID_I_7366 itcm_i_38718 38719 kakisaponin A 102135110 C[C@@H]1CC[C@@]2(CC[C@]3([C@H]4CC[C@@H]5[C@@]([C@H]4CC=C3[C@@H]2[C@]1(C)O)(CC[C@H]([C@]5(C)CO)O)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@]3([C@H]4CC[C@@H]5[C@@]([C@H]4CC=C3[C@@H]2[C@]1(C)O)(CC[C@H]([C@]5(C)CO)O)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_32411 itcm_i_38719 38720 3-β-o-α-l-arabinopyranosyl jujubogenin 102140730 CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)(C)O)C CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)(C)O)C 0 TCMID_I_1574 itcm_i_38720 38721 rabdositol 102143655 C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@H]4O)O)(C)C C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@H]4O)O)(C)C 0 TCMID_I_18483 | TCMID_I_8516 itcm_i_38721 38722 luteolin-7-o-beta-d-neohesperidoside 102145125 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O)O)O)O)O 3 TCMID_I_26982 itcm_i_38722 38723 dictamnoside g 102145407 CC(C)([C@@H]1CC[C@]2([C@@H](C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=C)CCC2O)CO)O CC(C)([C@@H]1CC[C@]2([C@@H](C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=C)CCC2O)CO)O 0 TCMID_I_5447 itcm_i_38723 38724 rhodeasapogenin-3-o-β-d-glucopyranoside 102145444 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@]17CCC(CO7)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@]17CCC(CO7)C 0 TCMID_I_18767 itcm_i_38724 38725 5,7,4'-trihydroxy-6-c-arabinoside-8-c-glucoside flavone 102145595 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O 3 TCMID_I_32112 itcm_i_38725 38726 tucumanin 102145741 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O 0 TCMID_I_22083 itcm_i_38726 38727 acalyphamide 102146496 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O 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C1=CC=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4 C1=CC=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4 4 TCMID_I_38254 itcm_i_38743 38744 quercetin-3-o-beta-d-glucosyl-(1-2)-alpha-l-rhamnoside 102154184 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O 3 TCMID_I_27740 itcm_i_38744 38745 bospectin b 102154496 C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)O[C@@H](C)CC4=CC(=C(C(=C4)OC)OC)OC)OC)C C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)O[C@@H](C)CC4=CC(=C(C(=C4)OC)OC)OC)OC)C 3 TCMID_I_2542 itcm_i_38745 38746 de-o-methyltenuicausine 102155642 CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(C[C@@]9(C=CCN1[C@@H]9[C@@]78CC1)CC)C(=O)OC CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(C[C@@]9(C=CCN1[C@@H]9[C@@]78CC1)CC)C(=O)OC 3 TCMID_I_5098 itcm_i_38746 38747 myricetin-3-o-(2''-o-galloyl)-β-d-glucopyrano-side 102156381 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O 4 TCMID_I_15170 itcm_i_38747 38748 fritillebinide b 102157321 CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@]45CO[C@@H](O5)[C@@H]6C[C@@]78CC[C@H]9[C@]([C@@H]7CC[C@@H]6C8)(CCCC9(C)C)C)C CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@]45CO[C@@H](O5)[C@@H]6C[C@@]78CC[C@H]9[C@]([C@@H]7CC[C@@H]6C8)(CCCC9(C)C)C)C 0 TCMID_I_7965 | TCMID_I_7966 itcm_i_38748 38749 multiflorin,a 102157714 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_30552 itcm_i_38749 38750 secocepharanthine 102157843 CN1CCC2=CC3=C(C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3 CN1CCC2=CC3=C(C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(C=C7CCN(C(=O)C7=C6)C)OC)OCO3 4 TCMID_I_19593 itcm_i_38750 38751 isochestin 102158529 C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C=C3OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C=C3OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O 3 TCMID_I_11322 itcm_i_38751 38752 chrysoeirol-7-o-neohesperidoside 102158614 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O 3 TCMID_I_30314 itcm_i_38752 38753 eurylactone b 102160571 CC1=CC(=O)O[C@H]1[C@]2(C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C CC1=CC(=O)O[C@H]1[C@]2(C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C 0 TCMID_I_7653 itcm_i_38753 38754 5(s)-acetoxy-7-(4-dihydroxyphenyl)-1-phenyl-3-heptanone 102163189 CC(=O)O[C@@H](CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 CC(=O)O[C@@H](CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2 2 TCMID_I_26773 itcm_i_38754 38755 Bakkenolide-IIIa 102164089 C/C=C(/C)\C(=O)[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@]13C(=C)COC3=O)C)C)OC(=O)/C=C\SC C/C=C(/C)\C(=O)[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@]13C(=C)COC3=O)C)C)OC(=O)/C=C\SC 0 TCMID_I_35681 itcm_i_38755 38756 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TCMID_I_28512 itcm_i_38758 38759 isodahuribirin,a 102165494 CC(=CCOC1=C2C=COC2=CC3=C1C=CC4(O3)OC(C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C CC(=CCOC1=C2C=COC2=CC3=C1C=CC4(O3)OC(C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C 5 TCMID_I_28921 itcm_i_38759 38760 (2E,9Z)-heptadecadiene-4,6-diyn-1-ol 102166502 CCCCCCC/C=C/CC#CC#C/C=C/CO CCCCCCC/C=C/CC#CC#C/C=C/CO 0 TCMID_I_42447 itcm_i_38760 38761 yuanhuagine 102167043 CCC/C=C/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H](C4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO CCC/C=C/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H](C4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO 0 TCMID_I_29219 | TCMID_I_29541 itcm_i_38761 38762 3,8-dihydrodiligustilide 102175205 CCCCC1[C@]23CC[C@H](C=C2C(=O)O1)[C@H]4[C@@H]3C5=C(CC4)/C(=C/CCC)/OC5=O CCCCC1[C@]23CC[C@H](C=C2C(=O)O1)[C@H]4[C@@H]3C5=C(CC4)/C(=C/CCC)/OC5=O 0 TCMID_I_27815 itcm_i_38762 38763 afzeliixanthone b 102175851 CC(C)(/C=C/C1=CC(=C2C(=C1OC)C(=O)C3=C(O2)C=CC(=C3)OC)O)O CC(C)(/C=C/C1=CC(=C2C(=C1OC)C(=O)C3=C(O2)C=CC(=C3)OC)O)O 3 TCMID_I_680 itcm_i_38763 38764 schisanterpene b 102176159 C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5C[C@@H]([C@H]4[C@@]1(CC[C@@H]2[C@@]6(CCC(=O)O6)C)C)O)(C)C C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5C[C@@H]([C@H]4[C@@]1(CC[C@@H]2[C@@]6(CCC(=O)O6)C)C)O)(C)C 0 TCMID_I_19473 itcm_i_38764 38765 propinquanin e 102176160 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]([C@@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)O)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]([C@@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)O)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C 2 TCMID_I_17914 itcm_i_38765 38766 propinquanin f 102176162 C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@H]([C@@H](C3=CC(=C(C(=C32)OC)OC)OC)O)C)C C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@H]([C@@H](C3=CC(=C(C(=C32)OC)OC)OC)O)C)C 2 TCMID_I_17915 itcm_i_38766 38767 scopadulcicacid c 102176185 C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O 1 TCMID_I_19521 itcm_i_38767 38768 chrysetunone 102180783 CC1=CCC(CC1=O)[C@@](C)(CCC(C(=C)C)O)O CC1=CCC(CC1=O)[C@@](C)(CCC(C(=C)C)O)O 0 TCMID_I_39728 itcm_i_38768 38769 tecissosides B 102186879 C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C 0 TCMID_I_39051 itcm_i_38769 38770 iso-preleoheterin 102187096 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)COC=C4)(CCCC2(C)C)C)O C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)COC=C4)(CCCC2(C)C)C)O 0 TCMID_I_28739 | TCMID_I_29068 itcm_i_38770 38771 isosabandin 102194210 C[C@@H]1[C@@H](C[C@@H]2[C@@H]1[C@]3([C@@H]([C@@]4([C@@H]([C@H]([C@H]3O2)OC(=O)C)[C@](C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5 C[C@@H]1[C@@H](C[C@@H]2[C@@H]1[C@]3([C@@H]([C@@]4([C@@H]([C@H]([C@H]3O2)OC(=O)C)[C@](C=CC4=O)(C)C(=O)OC)C)CC(=O)OC)C)C5=COC=C5 1 TCMID_I_11686 itcm_i_38771 38772 altissimanins D 102194946 C[C@@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)O)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C C[C@@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)O)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C 0 TCMID_I_34514 itcm_i_38772 38773 altissimanins E 102194947 C[C@@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C C[C@@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C 0 TCMID_I_34515 itcm_i_38773 38774 altissimacouniarin G 102194948 CC(=C[C@H]1CC([C@H](O1)COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)(C)O)C CC(=C[C@H]1CC([C@H](O1)COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)(C)O)C 2 TCMID_I_34516 itcm_i_38774 38775 Fissistigamide A 102195029 COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5 COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C=C1)OCO5 1 TCMID_I_32414 itcm_i_38775 38776 Fissistigamide B 102195030 COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C(=C1)O)OCO5 COC1=CC2=C[C@@H]3C4=C(CCN3C(=O)N)CC5=C(C4=C2C(=C1)O)OCO5 1 TCMID_I_35599 itcm_i_38776 38777 1'-o-palmitoyl-3'-o-(6-sulfo-o-α-d-quino-vopyranosyl)glycerol 102201400 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)[O-])O)O)O)O CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)[O-])O)O)O)O 0 TCMID_I_16557 itcm_i_38777 38778 prosapogenin A of dioscin 102204090 C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)OC18CCC(CO8)C C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)OC18CCC(CO8)C 0 TCMID_I_39420 itcm_i_38778 38779 mallotinicacid 102207107 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O 4 TCMID_I_13422 itcm_i_38779 38780 caesaldecan 102207126 CC1=C(CC[C@H]2[C@H]1C[C@H]([C@@H]3[C@@]2(CC[C@H]([C@@]3(C)C(=O)O)OC(=O)CC(C)C)C)O)C=C CC1=C(CC[C@H]2[C@H]1C[C@H]([C@@H]3[C@@]2(CC[C@H]([C@@]3(C)C(=O)O)OC(=O)CC(C)C)C)O)C=C 0 TCMID_I_2860 itcm_i_38780 38781 hyuganoside v 102207341 CC(C)([C@H]1CC2=CC(=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O CC(C)([C@H]1CC2=CC(=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O 1 TCMID_I_10926 itcm_i_38781 38782 limbatolide b 102207359 C[C@@H]1CC[C@]2([C@H]([C@@]1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)C C[C@@H]1CC[C@]2([C@H]([C@@]1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)C 0 TCMID_I_12829 itcm_i_38782 38783 vanillic acid 4-o-neohesperidoside 102208369 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C(=O)O)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C(=O)O)OC)CO)O)O)O)O)O 1 TCMID_I_26568 itcm_i_38783 38784 (1(10)e,4z)-8beta-(angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci 102210063 CCO[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(\CC/C=C1/C=O)/CO)OC(=O)C2=C)OC(=O)/C(=C\C)/C CCO[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(\CC/C=C1/C=O)/CO)OC(=O)C2=C)OC(=O)/C(=C\C)/C 0 TCMID_I_27044 itcm_i_38784 38785 (1(10)e,4z)-8beta-(angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic 102210065 CCOCC1[C@H]2[C@@H](/C=C(\CC/C=C(\[C@@H]([C@H]2OC(=O)/C(=C\C)/C)OCC)/C=O)/CO)OC1=O CCOCC1[C@H]2[C@@H](/C=C(\CC/C=C(\[C@@H]([C@H]2OC(=O)/C(=C\C)/C)OCC)/C=O)/CO)OC1=O 0 TCMID_I_27045 | TCMID_I_27046 itcm_i_38785 38786 (1(10)e,4e,8z)-8-(angeloyoxy)-6alpha,15-dinhydroxy-14-oxogermacra-1(10),4,8,11(13)-tetraen-12-oic acid 12,6-lact 102210067 C/C=C(/C)\C(=O)O/C/1=C/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C=O 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26-nor-11,23-dioxo-5α-lanost-8-en-3β,7β,l5α,25-tetrol 102217928 C[C@H](CC(=O)CC(C)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O C[C@H](CC(=O)CC(C)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 TCMID_I_42166 itcm_i_38801 38802 helicia cerebroside a 102218066 CCCCCCCCCCCCCCCCCCCCC/C=C/C[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCCC/C=C/C[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC)O)O)O 0 TCMID_I_9301 itcm_i_38802 38803 alistonitrine A 102222299 C[C@H]1[C@@]2(O1)[C@H]3C[C@@H]4[C@@]56[C@@]([C@@H]3C(=O)OC)(CCN5[C@@H]2N4C)C7=CC=CC=C7N6 C[C@H]1[C@@]2(O1)[C@H]3C[C@@H]4[C@@]56[C@@]([C@@H]3C(=O)OC)(CCN5[C@@H]2N4C)C7=CC=CC=C7N6 1 TCMID_I_35060 itcm_i_38803 38804 Prupersin A 102227208 C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O 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C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O 1 TCMID_I_2272 | TCMID_I_25193 itcm_i_38808 38809 longispinogenin 3-o-β-d-glucuronopyranoside 102237599 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 TCMID_I_12975 itcm_i_38809 38810 maytanvailne 102239693 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CC(C)C)C)\C)OC)(NC(=O)O2)O 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anhydrosafflor,yellow,b 102240413 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H](C3C5=C(C(=C(/C=C/C6=CC=C(C=C6)O)O)C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H](C3C5=C(C(=C(/C=C/C6=CC=C(C=C6)O)O)C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O 2 TCMID_I_28966 itcm_i_38814 38815 (25r)-3β-hydroxy-23-oxo-9,16-lanostadien-26-oicacid 102242810 C[C@H](CC(=O)CC(C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CC(=O)CC(C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_10571 itcm_i_38815 38816 artemisolide 102246304 CC(C)C12CC1C3(C[C@]45C=CC3([C@H]4C6[C@H](CC[C@@]5(C)O)C(=C)C(=O)O6)C)C(=O)C2 CC(C)C12CC1C3(C[C@]45C=CC3([C@H]4C6[C@H](CC[C@@]5(C)O)C(=C)C(=O)O6)C)C(=O)C2 0 TCMID_I_1802 itcm_i_38816 38817 2alpha,3alpha,24-trihydroxyurs-12,20(30)-dien-28oic,acid 102250836 C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C 0 TCMID_I_28482 itcm_i_38817 38818 6-o-α-l-rhamnopyranosylcatalpol 102252680 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O)O)O 0 TCMID_I_18679 itcm_i_38818 38819 (S)-(8E,10E)-12-hydroxy-7-oxo-8,10-octadecadienoic acid 102256997 CCCCCC[C@H](/C=C/C=C/C(=O)CCCCCC(=O)O)O CCCCCC[C@H](/C=C/C=C/C(=O)CCCCCC(=O)O)O 0 TCMID_I_41943 itcm_i_38819 38820 6-O-methyldeacetylasperulosidic acid methyl ester 102262675 CO[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CO CO[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CO 0 TCMID_I_40196 itcm_i_38820 38821 29-norlanost-9(11)-enol 102268369 C[C@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[C@]2(CC[C@@H]1O)C C[C@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[C@]2(CC[C@@H]1O)C 0 TCMID_I_15763 itcm_i_38821 38822 (±)-virolongin 102271828 C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC)OC C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC)OC 2 TCMID_I_22512 itcm_i_38822 38823 dianoside,f 102272742 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)C(=O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)C(=O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO 0 TCMID_I_30514 itcm_i_38823 38824 1α-nicotinoyloxy-2α-acetoxy-6β-acetoxy-9β-furoyloxy-11-isobutyryloxy-4β-hydroxydi-hydro-β-agarofuran 102274729 CC(C)C(=O)OC[C@]12[C@H](C[C@@H]3C([C@@]1([C@](C[C@@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=COC=C5 CC(C)C(=O)OC[C@]12[C@H](C[C@@H]3C([C@@]1([C@](C[C@@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=COC=C5 2 TCMID_I_15527 itcm_i_38824 38825 neesiinoside a 102275256 COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC 3 TCMID_I_15312 itcm_i_38825 38826 odoroside d 102277556 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3C2)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3C2)O)C6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_15997 itcm_i_38826 38827 11-α-hydroxylmanoyl oxide 102283534 C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@](O3)(C)C=C)O)C)(C)C C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2[C@@H](C[C@](O3)(C)C=C)O)C)(C)C 0 TCMID_I_38786 itcm_i_38827 38828 erythro-magnolign b 102283771 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@H]([C@H](CO)O)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@H]([C@H](CO)O)O)O 2 TCMID_I_26968 itcm_i_38828 38829 threo-magnolign b 102283772 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O 2 TCMID_I_26957 itcm_i_38829 38830 2,3-dihydrobenzofuran-2-(4'-hydroxy-3'-me-thoxyphenyl)-3-α-l-rhamnopyranosyloxymethyl-7-methoxy-5-propanol 102284482 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H](OC3=C2C=C(C=C3OC)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H](OC3=C2C=C(C=C3OC)CCCO)C4=CC(=C(C=C4)O)OC)O)O)O 2 TCMID_I_5546 | TCMID_I_13579 itcm_i_38830 38831 acalyphine 102286671 CN1C=C(C(=CC1=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CN1C=C(C(=CC1=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_23592 itcm_i_38831 38832 r-oct-lactone 102289150 C1CCC2(C1)OC[C@@H](O2)[C@H]3COC(=O)[C@@]34C[C@@H]5CC[C@H]4C=C5 C1CCC2(C1)OC[C@@H](O2)[C@H]3COC(=O)[C@@]34C[C@@H]5CC[C@H]4C=C5 0 TCMID_I_43086 itcm_i_38832 38833 lycojaponicumin B 102292237 C[C@H]1C[C@H]2[C@H]([C@H]([C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O)O C[C@H]1C[C@H]2[C@H]([C@H]([C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O)O 0 TCMID_I_38594 | TCMID_I_38603 itcm_i_38833 38834 7-o-butylsecologanic,acid 102303073 CCCCO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C CCCCO[C@H]1C[C@H]2[C@H]([C@@H](OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 TCMID_I_28844 itcm_i_38834 38835 abutiloside a 102303459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O 0 TCMID_I_38 itcm_i_38835 38836 abutiloside h 102303460 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)C)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)C)O)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O 0 TCMID_I_41 itcm_i_38836 38837 abutiloside i 102303461 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CNC(=O)CC(C)C)O)C)C)CO)O)O)O 0 TCMID_I_42 itcm_i_38837 38838 abutiloside j 102303462 CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C)O CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C)O 0 TCMID_I_43 itcm_i_38838 38839 abutiloside k 102303463 CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)C)O CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)C)O 0 TCMID_I_44 itcm_i_38839 38840 quercitrin derivative cpb-50-208-18 102304202 C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(O2)(C)C)O C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(O2)(C)C)O 3 TCMID_I_18398 itcm_i_38840 38841 myricanene a 102304203 COC1=C2C=C(CCC/C=C\CCC3=CC2=C(C=C3)O)C(=C1OC)O COC1=C2C=C(CCC/C=C\CCC3=CC2=C(C=C3)O)C(=C1OC)O 2 TCMID_I_15147 itcm_i_38841 38842 rhoiptelenol 102304204 C[C@@H]1CC[C@@]2(CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]2[C@H]1C)C)C)CC[C@@H](C5(C)C)O)C)C C[C@@H]1CC[C@@]2(CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]2[C@H]1C)C)C)CC[C@@H](C5(C)C)O)C)C 0 TCMID_I_18803 itcm_i_38842 38843 (?)-isocaryachine-n-oxide b 102304441 C[N@@+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-] C[N@@+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-] 2 TCMID_I_11309 itcm_i_38843 38844 (?)-caryachine-n-oxide 102304443 C[N@+]1([C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4)[O-] C[N@+]1([C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4)[O-] 2 TCMID_I_3240 itcm_i_38844 38845 (?)-isocaryachine-n-oxide 102304444 C[N@+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-] C[N@+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-] 2 TCMID_I_11307 itcm_i_38845 38846 3'-o-trans-cinmoyl-astilbin 102305829 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5)O 3 TCMID_I_3700 itcm_i_38846 38847 calycosin b 102305830 COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O 3 TCMID_I_3006 itcm_i_38847 38848 lycojaponicuminol D 102306584 C[C@@H]1C[C@@H]2CC(=O)C(=C3CCN4[C@]3(C1)[C@@]2(CCC4)O)O C[C@@H]1C[C@@H]2CC(=O)C(=C3CCN4[C@]3(C1)[C@@]2(CCC4)O)O 0 TCMID_I_38605 itcm_i_38848 38849 Ganoderic acid XL 102306794 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C 0 TCMID_I_37159 itcm_i_38849 38850 1,2-di-o-galloyl-4,6-hhdp-bata-d-glucose 102312886 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_28927 itcm_i_38853 38854 vaccarosides,f 102316461 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_29281 itcm_i_38854 38855 vaccarosides,g 102316464 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_27742 itcm_i_38855 38856 scroside a 102316527 COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 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COC1=C(C=CC(=C1)[C@H]2COC3=CC(=C4C(=C3[C@H]2O)CCC5=C4C=CC(=C5)O)OC)O COC1=C(C=CC(=C1)[C@H]2COC3=CC(=C4C(=C3[C@H]2O)CCC5=C4C=CC(=C5)O)OC)O 3 TCMID_I_30060 itcm_i_38861 38862 bulbocodin,c 102316583 COC1=C(C(=CC(=C1CC2=CC=C(C=C2)O)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O COC1=C(C(=CC(=C1CC2=CC=C(C=C2)O)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O 4 TCMID_I_29260 itcm_i_38862 38863 bulbocodin,d 102316584 COC1=C(C(=C(C(=C1)CCC2=CC(=CC=C2)O)CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)CCC2=CC(=CC=C2)O)CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O 4 TCMID_I_27748 | TCMID_I_28841 itcm_i_38863 38864 isothalisopavine 102316699 CN1C[C@@H]2C3=CC(=C(C=C3C1CC4=C2C(=C(C=C4)OC)O)OC)OC CN1C[C@@H]2C3=CC(=C(C=C3C1CC4=C2C(=C(C=C4)OC)O)OC)OC 2 TCMID_I_32419 itcm_i_38864 38865 angustifolin b 102316917 C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1OC(=O)C)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1OC(=O)C)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C 3 TCMID_I_1247 itcm_i_38865 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CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@](C(=O)O3)(C)O)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@](C(=O)O3)(C)O)C(=CC2=O)C 0 TCMID_I_20678 itcm_i_38889 38890 staphylionoside a 102351256 CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C\[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C\[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_20248 itcm_i_38890 38891 cynogenin,b 102351444 CC1=C(C=CO1)C2=CC[C@H]3[C@@H](CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C(=O)O2 CC1=C(C=CO1)C2=CC[C@H]3[C@@H](CC=C4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C(=O)O2 1 TCMID_I_29298 itcm_i_38891 38892 tasumatrol m 102351450 C/C/1=C(/[C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(\[C@H](C[C@H]1O)O)/COC(=O)C)O)OC(=O)C)C)OC(=O)C)\OC(=O)C C/C/1=C(/[C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(\[C@H](C[C@H]1O)O)/COC(=O)C)O)OC(=O)C)C)OC(=O)C)\OC(=O)C 0 TCMID_I_20707 itcm_i_38892 38893 isoprincepin 102353916 C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@@H]([C@H](O4)CO)C5=CC(=C(C=C5)O)O)[C@H](O1)C6=CC(=C(C=C6)O)O C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@@H]([C@H](O4)CO)C5=CC(=C(C=C5)O)O)[C@H](O1)C6=CC(=C(C=C6)O)O 3 TCMID_I_11609 itcm_i_38893 38894 praeroside,vi 102353962 CC(C)([C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC(C)([C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 TCMID_I_30395 itcm_i_38894 38895 ra-xvii 102355358 CC[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C CC[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C 3 TCMID_I_28983 itcm_i_38895 38896 3α,3β-carboxyvincoside lactam 102360331 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4 2 TCMID_I_3186 itcm_i_38896 38897 alpha-maaliene 102361380 CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](C3(C)C)CC2)C CC1=CCC[C@]2([C@H]1[C@@H]3[C@@H](C3(C)C)CC2)C 0 TCMID_I_26565 itcm_i_38897 38898 3-o-α-l-arabinopyranosyl oleanolicacid 28-o-β-d-glucopyranosyl-(1→6)-β-d-glucopyrano-side 102364529 C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O 0 TCMID_I_1577 itcm_i_38898 38899 4-epiisocembrol 102364574 C/C/1=C\CC[C@@](/C=C/[C@H](CC/C(=C\CC1)/C)C(C)C)(C)O C/C/1=C\CC[C@@](/C=C/[C@H](CC/C(=C\CC1)/C)C(C)C)(C)O 0 TCMID_I_6936 itcm_i_38899 38900 (+)-2''-senecioyloxymarmesin 102369735 CC(=CC(=O)OC[C@@](C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C CC(=CC(=O)OC[C@@](C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C 2 TCMID_I_19694 itcm_i_38900 38901 (+)-senecioylprangol 102369736 CC(=CC(=O)O[C@H](CC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O)C CC(=CC(=O)O[C@H](CC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O)C 3 TCMID_I_19696 itcm_i_38901 38902 7-caffeoylsedoheptulose 102369742 C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O 1 TCMID_I_2922 itcm_i_38902 38903 montrouxanthone 102369759 CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)/C)C 3 TCMID_I_14940 itcm_i_38903 38904 brosimine a 102369763 CC(C)(C1CC2=C(O1)C=CC3=C2OC(CC3)C4=CC=C(C=C4)O)O CC(C)(C1CC2=C(O1)C=CC3=C2OC(CC3)C4=CC=C(C=C4)O)O 2 TCMID_I_2626 itcm_i_38904 38905 11-methoxylettowianthine 102369815 COC1=CC=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN6C4=C2C(=O)C6=O COC1=CC=CC2=C1C3=C4C(=CC5=C3OCO5)C=CN6C4=C2C(=O)C6=O 5 TCMID_I_13981 itcm_i_38905 38906 dihydrosipyl ferulate 102369823 COC1=CC(=CC(=C1O)OC)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1O)OC)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC 2 TCMID_I_5712 itcm_i_38906 38907 dihydroconiferyl ferulate 102369824 COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_5564 itcm_i_38907 38908 luotonin c 102369825 CC1=CC2=NC=CC3=C2N(C1=O)C4=C3C=CC(=C4)OC CC1=CC2=NC=CC3=C2N(C1=O)C4=C3C=CC(=C4)OC 4 TCMID_I_13079 itcm_i_38908 38909 luotonin d 102369826 CCC1=CC2=NC=CC3=C2N(C1=O)C4=C3C=CC(=C4)OC CCC1=CC2=NC=CC3=C2N(C1=O)C4=C3C=CC(=C4)OC 4 TCMID_I_13080 itcm_i_38909 38910 vismiaguianone c 102370901 CC(=CCC1=C(C(=C2C(=C1O)CC(O2)C(C)(C)O)C(=O)C3=CC=CC=C3)O)C CC(=CCC1=C(C(=C2C(=C1O)CC(O2)C(C)(C)O)C(=O)C3=CC=CC=C3)O)C 2 TCMID_I_22531 itcm_i_38910 38911 coetsoidin c 102371731 CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@@H]3OC)O)C CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@@H]3OC)O)C 0 TCMID_I_3901 itcm_i_38911 38912 asystoside 102376770 CCCCC[C@H](C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CCCCC[C@H](C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_1952 | TCMID_I_6663 itcm_i_38912 38913 ebracteatoside c 102376771 C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_6664 itcm_i_38913 38914 6-dehydroxylongilactone 102377055 C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@H]1C(=O)O4)C)C(=CC(=O)[C@H]3O)C)C)O)O C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@H]1C(=O)O4)C)C(=CC(=O)[C@H]3O)C)C)O)O 0 TCMID_I_4985 itcm_i_38914 38915 platanionoside f 102377948 CC1=C(C(CCC1=O)(C)C)/C=C\[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O CC1=C(C(CCC1=O)(C)C)/C=C\[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O 0 TCMID_I_17509 itcm_i_38915 38916 platanionoside g 102377949 CC1=C(C(CCC1=O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O CC1=C(C(CCC1=O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O 0 TCMID_I_17510 itcm_i_38916 38917 longitubanine A 102377982 CC1=CCOC1NC(=O)CCC(C(=O)O)N CC1=CCOC1NC(=O)CCC(C(=O)O)N 0 TCMID_I_39563 itcm_i_38917 38918 trans-p-menth-2-ene-1,7,8-triol 102379889 CC(C)[C@H]1CC[C@]([C@@H]([C@H]1O)O)(C)O CC(C)[C@H]1CC[C@]([C@@H]([C@H]1O)O)(C)O 0 TCMID_I_27308 | TCMID_I_27309 itcm_i_38918 38919 lasiocarpanin 102382575 C[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)CO C[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)CO 0 TCMID_I_12529 itcm_i_38919 38920 (2r,3r)-13-hydroxysandalnol 102383096 C[C@@]12CC[C@@H](C1)[C@@]([C@@H]2O)(C)CCC=C(CO)CO C[C@@]12CC[C@@H](C1)[C@@]([C@@H]2O)(C)CCC=C(CO)CO 0 TCMID_I_26599 itcm_i_38920 38921 (2s,3r)-13-hydroxyneosandalnol 102383098 C[C@]1([C@H]2CC[C@H](C2)[C@]1(C)O)CCC=C(CO)CO C[C@]1([C@H]2CC[C@H](C2)[C@]1(C)O)CCC=C(CO)CO 0 TCMID_I_26597 itcm_i_38921 38922 crassifoside D 102387135 C1C=C(C2=CC(=C(C=C2[C@H]([C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C4=CC(=C(C=C4)O)O C1C=C(C2=CC(=C(C=C2[C@H]([C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C4=CC(=C(C=C4)O)O 2 TCMID_I_34904 itcm_i_38922 38923 3-o-beta-d-glucopyranosyl platycodigenin methyl ester 102391055 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H](C3(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C 0 TCMID_I_26280 itcm_i_38923 38924 taxusprine h 102392441 C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H]([C@@]34[C@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_31989 itcm_i_38924 38925 hydroxycyclochlorotine 102394050 C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO)O C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO)O 1 TCMID_I_30400 itcm_i_38925 38926 ilexin a 102394710 CCOC(=O)CC(C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)/C(=C\C)/C=O CCOC(=O)CC(C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)/C(=C\C)/C=O 1 TCMID_I_24644 itcm_i_38926 38927 ilexin b 102394711 C/C=C(/C=O)\C(C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)CC(=O)O C/C=C(/C=O)\C(C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)CC(=O)O 1 TCMID_I_23682 itcm_i_38927 38928 8-hydroxy-6-methoxycoumarin 102395048 COC1=CC(=C2C(=C1)C=CC(=O)O2)O COC1=CC(=C2C(=C1)C=CC(=O)O2)O 2 TCMID_I_35660 itcm_i_38928 38929 urtica ceramide 102397302 CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O 0 TCMID_I_22257 itcm_i_38929 38930 senburiside i 102397460 C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O 2 TCMID_I_19684 itcm_i_38930 38931 swatinine 102400121 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)CO CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)CO 0 TCMID_I_20485 itcm_i_38931 38932 puberanine 102400122 CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C 1 TCMID_I_18155 itcm_i_38932 38933 n-acetylsepaconitine 102400123 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C 1 TCMID_I_508 itcm_i_38933 38934 neobetanin 102401026 C1[C@H](N(C2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)/C=C/C4=CC(=NC(=C4)C(=O)O)C(=O)O)C(=O)O C1[C@H](N(C2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)/C=C/C4=CC(=NC(=C4)C(=O)O)C(=O)O)C(=O)O 2 TCMID_I_15335 itcm_i_38934 38935 2α,3β,19α,23-tetrahydroxyurs-l2-en-28-oic acid β-D-glucopyranosyl ester 102401395 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_42642 itcm_i_38935 38936 cuscutoside A 102405281 C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8 C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8 2 TCMID_I_32421 itcm_i_38936 38937 3-oxo-6-deoxyneoanisatin 102408600 C[C@@H]1[C@H]2C[C@]3([C@@H](C(=O)C[C@@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O C[C@@H]1[C@H]2C[C@]3([C@@H](C(=O)C[C@@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O 0 TCMID_I_16300 itcm_i_38937 38938 (2R,3R)- Pterosin L 7-O- β- D- glucopyranoside 102412700 CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)CO CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)CO 1 TCMID_I_41781 itcm_i_38938 38939 1,6-dihydroxy-5,7-dimethoxyxanthone 102412718 COC1=C(C(=C2C(=C1)C(=O)C3=C(C=CC=C3O2)O)OC)O COC1=C(C(=C2C(=C1)C(=O)C3=C(C=CC=C3O2)O)OC)O 3 TCMID_I_5842 itcm_i_38939 38940 paeonidanin 102417826 CC12CC(=O)C3CC1(C3(C(O2)OC)COC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O CC12CC(=O)C3CC1(C3(C(O2)OC)COC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O 2 TCMID_I_32422 itcm_i_38940 38941 boehmeriasin b 102420434 COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)O)OC COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)O)OC 3 TCMID_I_2529 itcm_i_38941 38942 delphinidin-3-o-[2-o-(2-o-(trans-caffeoyl)-β-d-glucopyranosyl)-6-o-(2-o-(tartaryl)malon-yl)-β-d-galactopyranoside]-7-o-[6-o-(trans-caffeoyl)-β-d-gluco-pyranoside]-3'-o-[β-d-glucuronopyranoside] 102422237 C1=CC(=C(C=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)C=CC9=CC(=C(C=C9)O)O)O)O)O)O)O C1=CC(=C(C=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)C=CC9=CC(=C(C=C9)O)O)O)O)O)O)O 3 TCMID_I_5015 itcm_i_38942 38943 akuammidinen-oxide 102423744 C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-] C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-] 2 TCMID_I_825 | TCMID_I_827 | TCMID_I_25819 itcm_i_38943 38944 15-epi-leopersin j 102427309 C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(OC4)O)(CCCC2(C)C)C)O C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(OC4)O)(CCCC2(C)C)C)O 0 TCMID_I_6947 | TCMID_I_12652 itcm_i_38944 38945 leopersin l 102427310 CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CC[C@]3(CC(=O)OC3)O CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CC[C@]3(CC(=O)OC3)O 0 TCMID_I_12653 itcm_i_38945 38946 Oxacy-clotridecan-2-one 102428057 C1CCCC/C=C/CCCCCCCC(=O)OCCCC1 C1CCCC/C=C/CCCCCCCC(=O)OCCCC1 0 TCMID_I_32423 itcm_i_38946 38947 austroside a 102428817 C[C@@H]1CC(=O)CC([C@]1(/C=C/C(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C C[C@@H]1CC(=O)CC([C@]1(/C=C/C(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 0 TCMID_I_2022 itcm_i_38947 38948 2-Citreorosein 102431612 COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O COC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O 2 TCMID_I_39321 itcm_i_38948 38949 taccalonolide AN 102434357 C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)O)C)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)O)C)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C 0 TCMID_I_36710 itcm_i_38949 38950 oxyrehmaionoside B 102439369 C[C@@H](/C=C/[C@@]1([C@](CC[C@H](C1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O C[C@@H](/C=C/[C@@]1([C@](CC[C@H](C1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O 0 TCMID_I_35199 itcm_i_38950 38951 shizukanolide e 102441214 CC1=C2C[C@@H]3[C@@](C=C2OC1=O)([C@@H]4C[C@@H]4[C@@]3(CO)O)C CC1=C2C[C@@H]3[C@@](C=C2OC1=O)([C@@H]4C[C@@H]4[C@@]3(CO)O)C 0 TCMID_I_19828 itcm_i_38951 38952 anhydrolycodoline 102442792 C[C@H]1C[C@@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)C2=CCC4 C[C@H]1C[C@@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)C2=CCC4 0 TCMID_I_38584 itcm_i_38952 38953 palhinine B 102443802 CN1CCC[C@@]23[C@H]4C[C@@H](CC2=O)C[C@]3(C[C@H](C1)O)C(=O)C4 CN1CCC[C@@]23[C@H]4C[C@@H](CC2=O)C[C@]3(C[C@H](C1)O)C(=O)C4 0 TCMID_I_38591 itcm_i_38953 38954 rhoiptelol C 102445611 COC1=C(C=CC(=C1)CC[C@@H](C[C@@H]([C@H](CC2=CC=C(C=C2)O)O)O)O)O COC1=C(C=CC(=C1)CC[C@@H](C[C@@H]([C@H](CC2=CC=C(C=C2)O)O)O)O)O 2 TCMID_I_32426 itcm_i_38954 38955 diboside A 102450504 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O 4 TCMID_I_36893 itcm_i_38955 38956 nicandrenone ii 102458573 C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)C5[C@H]6[C@H](O6)[C@]7(CC=CC(=O)[C@@]7(C5CC4)C)O C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)C5[C@H]6[C@H](O6)[C@]7(CC=CC(=O)[C@@]7(C5CC4)C)O 1 TCMID_I_15512 itcm_i_38956 38957 clavilactone e 102459123 C/C/1=C\CC[C@@]23[C@@H](O2)[C@@H](C4=C(C=CC(=C4[C@H]1OC)O)O)OC3=O C/C/1=C\CC[C@@]23[C@@H](O2)[C@@H](C4=C(C=CC(=C4[C@H]1OC)O)O)OC3=O 1 TCMID_I_3812 itcm_i_38957 38958 davidiol c 102460760 C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=C4[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]7[C@H](OC8=CC(=CC(=C78)[C@@H]9C4=C3O[C@H]9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=C4[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]7[C@H](OC8=CC(=CC(=C78)[C@@H]9C4=C3O[C@H]9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O 8 TCMID_I_4696 itcm_i_38958 38959 (3E,5E )-1,3,5-Undeca-triene 102461119 CC[C@H](/C=C/C=C/C=C/[C@H](C)O)O CC[C@H](/C=C/C=C/C=C/[C@H](C)O)O 0 TCMID_I_41383 itcm_i_38959 38960 1-keto-3,10-epoxy-8β-o-methacryloyl-4,15-dihydroxy-5-acetoxy-2,11-germacradiene,6α,12-olide 102461443 CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)C([C@H]([C@H]3[C@@H]1C(=C)C(=O)O3)OC(=O)C)(CO)O)C CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)C([C@H]([C@H]3[C@@H]1C(=C)C(=O)O3)OC(=O)C)(CO)O)C 0 TCMID_I_12194 itcm_i_38960 38961 1α,3α,15-trihydroxy-3,10-epoxy-8β-o-me-thacryloyl-4,11-germacradiene,6α,12-olide 102461444 CC(=C)C(=O)O[C@@H]1C[C@@]2([C@H](C[C@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)O)C CC(=C)C(=O)O[C@@H]1C[C@@]2([C@H](C[C@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)O)C 0 TCMID_I_21710 itcm_i_38961 38962 1-keto-3,10-epoxy-11α-methoxymethyl-8β-o-methacryloyl-15-hydroxy-2,4-germacradiene,6α,12-olide 102461445 CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1[C@@H](C(=O)O3)COC)/CO)C CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1[C@@H](C(=O)O3)COC)/CO)C 0 TCMID_I_12195 itcm_i_38962 38963 3β-ethoxy-leptocarpin 102461448 CCO[C@H]/1C[C@@H]2[C@](O2)(C[C@H]([C@@H]3[C@@H](/C=C1/C)OC(=O)C3=C)OC(=O)/C(=C\C)/C)C CCO[C@H]/1C[C@@H]2[C@](O2)(C[C@H]([C@@H]3[C@@H](/C=C1/C)OC(=O)C3=C)OC(=O)/C(=C\C)/C)C 0 TCMID_I_7407 itcm_i_38963 38964 (z)-4-coumaricacid 4-o-β-d-apiofuranosyl-(1''→2')-o-β-d-glucopyranoside 102461465 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C\C(=O)O)CO)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C\C(=O)O)CO)O)O)O)(CO)O 1 TCMID_I_4136 itcm_i_38964 38965 demethylligstroside 102461561 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)OCCC3=CC(=CC=C3)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)OCCC3=CC(=CC=C3)O 1 TCMID_I_5083 itcm_i_38965 38966 (2''r)-2''-hydroxyoleuropein 102461562 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H](C3=CC(=C(C=C3)O)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H](C3=CC(=C(C=C3)O)O)O 1 TCMID_I_10551 itcm_i_38966 38967 (2''s)-2''-hydroxyoleuropein 102461563 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H](C3=CC(=C(C=C3)O)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H](C3=CC(=C(C=C3)O)O)O 1 TCMID_I_10552 itcm_i_38967 38968 hymenoside v 102461880 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 TCMID_I_10864 itcm_i_38968 38969 hedychilactone b 102463323 C[C@@]12CCCC([C@@H]1[C@@H](CC(=C)C2C/C=C/3\CCOC3=O)O)(C)C C[C@@]12CCCC([C@@H]1[C@@H](CC(=C)C2C/C=C/3\CCOC3=O)O)(C)C 0 TCMID_I_9278 itcm_i_38969 38970 hedychilactone c 102463324 C[C@@]12CCCC([C@@H]1C(=O)[C@@H](C(=C)C2C/C=C/3\CCOC3=O)O)(C)C C[C@@]12CCCC([C@@H]1C(=O)[C@@H](C(=C)C2C/C=C/3\CCOC3=O)O)(C)C 0 TCMID_I_9279 itcm_i_38970 38971 kanshone g 102463571 C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@@H]2O)C)O C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@@H]2O)C)O 0 TCMID_I_26553 itcm_i_38971 38972 2-hydroxy-4-methoxycuparene 102465058 CC1=C(C=C(C=C1OC)[C@]2(CCCC2(C)C)C)O CC1=C(C=C(C=C1OC)[C@]2(CCCC2(C)C)C)O 1 TCMID_I_10394 itcm_i_38972 38973 lotoideside b 102465335 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5[C@]6(CC[C@@H]([C@@H]6[C@H](C[C@]5([C@@]4(C[C@@H]([C@H]3C2(C)C)O)C)C)O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5[C@]6(CC[C@@H]([C@@H]6[C@H](C[C@]5([C@@]4(C[C@@H]([C@H]3C2(C)C)O)C)C)O)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O 0 TCMID_I_12999 itcm_i_38973 38974 lotoideside d 102465336 C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C(C)(C)O C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C(C)(C)O 0 TCMID_I_13001 itcm_i_38974 38975 lotoideside e 102465337 C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C(C)(C)O C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C(C)(C)O 0 TCMID_I_13002 itcm_i_38975 38976 3-o-α-l-arabinopyranosylhederagenin 28-o-α-l-rhamnopyranosyl ester 102465720 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O 0 TCMID_I_1572 itcm_i_38976 38977 fomitopsin b 102466975 C[C@@H]1C[C@]2(C(=C(C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CC(=O)O)C)[C@]6([C@]3([C@@H]1CC6)C)C C[C@@H]1C[C@]2(C(=C(C(=O)O2)C)C)O[C@@H]3CC4=C(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CC(=O)O)C)[C@]6([C@]3([C@@H]1CC6)C)C 0 TCMID_I_7863 itcm_i_38977 38978 phytolaccoside a 102469813 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_17254 itcm_i_38978 38979 vulgarsaponin 102470478 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(CC(C([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(CC(C([C@]3(C)CO)O)O)C 0 TCMID_I_22605 itcm_i_38979 38980 3-acetoxy-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptane 102470536 CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)O)O CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)O)O 2 TCMID_I_43404 itcm_i_38980 38981 sanchinoside,b1 102471598 C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C 0 TCMID_I_28361 itcm_i_38981 38982 ferocerebrosides b 102471708 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/C=C/C=C/CCCCCCC)O)O CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/C=C/C=C/CCCCCCC)O)O 0 TCMID_I_27159 itcm_i_38982 38983 gurillin g 102473756 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_9085 | TCMID_I_25618 itcm_i_38983 38984 chuktabrin A 102475029 CCC1=C[C@@H]2[C@]([C@H]([C@H]([C@@]34[C@@]2([C@H](O1)[C@]5([C@H](C6(C[C@]5([C@]3([C@H]6CC(=O)OC)C)O)C)O)O)OC(=O)O4)OC(=O)C)OC(=O)C)(C)[C@H](C7=COC=C7)OC(=O)C CCC1=C[C@@H]2[C@]([C@H]([C@H]([C@@]34[C@@]2([C@H](O1)[C@]5([C@H](C6(C[C@]5([C@]3([C@H]6CC(=O)OC)C)O)C)O)O)OC(=O)O4)OC(=O)C)OC(=O)C)(C)[C@H](C7=COC=C7)OC(=O)C 1 TCMID_I_32427 itcm_i_38984 38985 chuktabrin B 102475030 CC(=O)[C@@]12[C@@H]3[C@@]([C@H]([C@H]([C@@]45[C@]36C([C@]7([C@H](C8(C[C@]7([C@]4([C@H]8CC(=O)OC)COC(=O)C)OC(O5)(O6)C)C)OC(=O)C)OC(=O)C)OC1=O)O)OC(=O)C)([C@H](C9=C2OC=C9)OC(=O)C)C CC(=O)[C@@]12[C@@H]3[C@@]([C@H]([C@H]([C@@]45[C@]36C([C@]7([C@H](C8(C[C@]7([C@]4([C@H]8CC(=O)OC)COC(=O)C)OC(O5)(O6)C)C)OC(=O)C)OC(=O)C)OC1=O)O)OC(=O)C)([C@H](C9=C2OC=C9)OC(=O)C)C 1 TCMID_I_37437 itcm_i_38985 38986 robustaside c 102478876 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 2 TCMID_I_18864 itcm_i_38986 38987 myrrhasin 102480387 C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H](C[C@@H](C4(C)C)O)O)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H](C[C@@H](C4(C)C)O)O)C)C)C 0 TCMID_I_30136 itcm_i_38987 38988 poricoic acid AE 102480392 CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)O)C)C)C(=C)C)C CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)O)C)C)C(=C)C)C 0 TCMID_I_35834 itcm_i_38988 38989 poricoic acid CE 102480393 CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(CC[C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)C)C)C(=C)C)C CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(CC[C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)C)C)C(=C)C)C 0 TCMID_I_35836 itcm_i_38989 38990 2alpha,3beta-dihydroxyurs-12en-28oic,acid 102484306 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(C(C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC(C(C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_29048 | TCMID_I_41834 itcm_i_38990 38991 vitrifolin A 102484307 C[C@H]1C(C([C@@H]2[C@@]([C@@]1(C)CC[C@](C)(C=C)O)(CCCC2(C)C)C)OC(=O)C)OC(=O)C C[C@H]1C(C([C@@H]2[C@@]([C@@]1(C)CC[C@](C)(C=C)O)(CCCC2(C)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_35033 itcm_i_38991 38992 dischidiol 102486662 CC(=C)[C@]1(CC[C@@H]2[C@@]([C@H]1CCCO)(CC[C@]3([C@]2(CC[C@]4([C@H]3CC(CC4)(C)C)C)C)C)C)O CC(=C)[C@]1(CC[C@@H]2[C@@]([C@H]1CCCO)(CC[C@]3([C@]2(CC[C@]4([C@H]3CC(CC4)(C)C)C)C)C)C)O 0 TCMID_I_32428 itcm_i_38992 38993 nudicaulin 102491991 C1=CC=C2C(=C1)C3=C(N2)[C@@H]4C5=C(C=C(C=C5O[C@@]4(C3=C6C=CC(=O)C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O C1=CC=C2C(=C1)C3=C(N2)[C@@H]4C5=C(C=C(C=C5O[C@@]4(C3=C6C=CC(=O)C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O 3 TCMID_I_15852 itcm_i_38993 38994 (+)-24,24-dimethyl-25,32-cyclo-5,alpha-lanosta-9(11)-en-3b-ol 102504569 C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_27858 itcm_i_38994 38995 kompasinol a 102505446 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O 3 TCMID_I_12254 itcm_i_38995 38996 bipindogenin-3-o-β-d-allopyranoside 102506264 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O 0 TCMID_I_2400 itcm_i_38996 38997 phyllanthusiin e methyl ester 102509857 COC(=O)CC1=C2COC(=O)C3=CC(=C(C(=C23)OC1=O)O)O COC(=O)CC1=C2COC(=O)C3=CC(=C(C(=C23)OC1=O)O)O 2 TCMID_I_17208 itcm_i_38997 38998 pelargoniin b 102509859 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O 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C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@H](C[C@H]3[C@@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@H](C[C@H]3[C@@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C 0 TCMID_I_11828 itcm_i_39004 39005 jasnudifloside l 102510589 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@H](C[C@H]3[C@@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)C C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@H](C[C@H]3[C@@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)C 0 TCMID_I_11829 itcm_i_39005 39006 nudifloside d 102510590 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@@H](C)CO)O)C C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@@H](C)CO)O)C 0 TCMID_I_15854 itcm_i_39006 39007 16β-hydroxycardiopetaline 102511299 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C 0 TCMID_I_9894 itcm_i_39007 39008 n-deethyl-n-19-didehydrosachaconitine 102511303 C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@H]([C@H]3N=C2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@H]([C@H]3N=C2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC 0 TCMID_I_4866 | TCMID_I_12775 itcm_i_39008 39009 thalmineline 102512686 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O)OC)OC)O3)C=C5)OC 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C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)[C@@H](C)O)C)C 0 TCMID_I_19963 itcm_i_39012 39013 tangshenoside v 102522668 CC(CC(=O)O)(CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O CC(CC(=O)O)(CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O 1 TCMID_I_27548 itcm_i_39013 39014 11β,13-dihydrolactucopicrin 102533070 C[C@H]1[C@@H]2[C@@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O C[C@H]1[C@@H]2[C@@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O 1 TCMID_I_41170 itcm_i_39014 39015 otivarin 102574800 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]2CCC(O2)CCCCCCCCC[C@H]3[C@H]([C@@H](OC3=O)C)O)O)O)O 0 TCMID_I_16255 itcm_i_39015 39016 guan-fu base p 102574949 CC(C)C(=O)O[C@H]1C[C@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@@]6([C@H]([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C CC(C)C(=O)O[C@H]1C[C@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@@]6([C@H]([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C 0 TCMID_I_9049 itcm_i_39016 39017 lathyranone,a 102575522 C[C@H]1C[C@@]2(/C(=C\[C@@H]3[C@@H](C3(C)C)C[C@H](C(=C)[C@@H]([C@@H]([C@H]1OC(=O)C4=CC=CC=C4)C2=O)OC(=O)C)OC(=O)C5=CC=CC=C5)/C)O C[C@H]1C[C@@]2(/C(=C\[C@@H]3[C@@H](C3(C)C)C[C@H](C(=C)[C@@H]([C@@H]([C@H]1OC(=O)C4=CC=CC=C4)C2=O)OC(=O)C)OC(=O)C5=CC=CC=C5)/C)O 2 TCMID_I_29322 itcm_i_39017 39018 oxystemoenonine 102575925 CC[C@H]1[C@H]2[C@@H](CCCN3[C@]2(C(=O)C=C3[C@@H]4C[C@@H](C(=O)O4)C)O)O[C@]15[C@@H]([C@H](C(=O)O5)C)O CC[C@H]1[C@H]2[C@@H](CCCN3[C@]2(C(=O)C=C3[C@@H]4C[C@@H](C(=O)O4)C)O)O[C@]15[C@@H]([C@H](C(=O)O5)C)O 0 TCMID_I_26209 itcm_i_39018 39019 1,9a-seco-stemoenonine 102575926 CC[C@H]1[C@H]2[C@@H](CCCN(C2=O)/C(=C\C(=O)O)/[C@@H]3C[C@@H](C(=O)O3)C)O[C@@]14C=C(C(=O)O4)C 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C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC 1 TCMID_I_30804 itcm_i_39100 39101 pathenolide 122471062 C/C/1=C\CC[C@@]2([C@@H](O2)[C@H]3CC(=O)C(=C)[C@@H]3CC1)C C/C/1=C\CC[C@@]2([C@@H](O2)[C@H]3CC(=O)C(=C)[C@@H]3CC1)C 0 TCMID_I_16701 itcm_i_39101 39102 (22e,24s)-stigmasta-1,4,22-trien-3-one 122505783 CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C 0 TCMID_I_20345 itcm_i_39102 39103 (25r)-3β-[(o-β-d-glucopyranosyl-(1→3)-β-d-glucopyranosyl-(1→2)-o-[β-d-xylopyranosyl-(1→3)]-o-β-d-glucopyranosyl-(1→4)-β-d-ga-lactopyranosyl)oxy]-5α-spirostan-12-one 122673326 CC1(C([N@+](CCO1)(C=O)N2C=CC3=C2N=CN=C3Cl)[C@H]4[C@H]5[C@@H](CO4)OCO5)C CC1(C([N@+](CCO1)(C=O)N2C=CC3=C2N=CN=C3Cl)[C@H]4[C@H]5[C@@H](CO4)OCO5)C 2 TCMID_I_8660 itcm_i_39103 39104 boehmerin 123131991 CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO 3 TCMID_I_2530 itcm_i_39104 39105 ginsenoside,rb1 123134426 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C 0 TCMID_I_30543 itcm_i_39105 39106 2-o-rhamnosyl icariside ii 123134743 C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@@H]([C@H]([C@@H](OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@@H]([C@H]([C@@H](OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O 3 TCMID_I_27460 itcm_i_39106 39107 1-methoxy-3,6-dihydroxy-2-hydroxymethyl-9,10-anthraquinone 123244216 COC1=CC2=C(C=C1)C(=O)C3=C(C(=C(C=C3C2=O)O)CO)O COC1=CC2=C(C=C1)C(=O)C3=C(C(=C(C=C3C2=O)O)CO)O 2 TCMID_I_13907 itcm_i_39107 39108 N-hexacosanoylanthranilic acid 123304158 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)O 1 TCMID_I_38162 itcm_i_39108 39109 (24e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid 123582933 CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C 0 TCMID_I_19594 itcm_i_39109 39110 2,2,6-trimethyl-cycloheptane 123722390 CCCCC(C)CC=CC(C)CC(C)C=C1CC(C(CCC1C)C)C CCCCC(C)CC=CC(C)CC(C)C=C1CC(C(CCC1C)C)C 0 TCMID_I_36545 itcm_i_39110 39111 peruvianoside b 123781609 CC1(C2=CC=CC(=C2C3=C1C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7)C8=N/C(=C/CC=C(N8)C9=CC=CC=C9)/C1=CC=CC=C1)C CC1(C2=CC=CC(=C2C3=C1C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7)C8=N/C(=C/CC=C(N8)C9=CC=CC=C9)/C1=CC=CC=C1)C 8 TCMID_I_16984 itcm_i_39111 39112 inflexarabdonin k 123850685 CCC1CCC2CC=CC(OC3C/C(=C/C)/C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO CCC1CCC2CC=CC(OC3C/C(=C/C)/C4=C(C=CC=C4N=C3C)C5=CC(=C2N5)C1=O)CO 2 TCMID_I_11049 itcm_i_39112 39113 segetoside i 123916661 CCOCC.C[C@H](CCCC(=O)OC)C#C/C=C/CO[PH+]=O.C[C@H](CCCC(=O)OC)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCC[C@H](C#C/C=C/C=C/[C@@H](CC#C)O)O CCOCC.C[C@H](CCCC(=O)OC)C#C/C=C/CO[PH+]=O.C[C@H](CCCC(=O)OC)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCC[C@H](C#C/C=C/C=C/[C@@H](CC#C)O)O 0 TCMID_I_19651 itcm_i_39113 39114 maoecrystal k 123955200 CCC(=N)/C=C\C(=NC1=CC=C(C=C1)CC2=C(C=CC(=C2)NC3=CC=C(C=C3)CC4=CC=C(C=C4)NC5=CC=C(C=C5)N)N)C CCC(=N)/C=C\C(=NC1=CC=C(C=C1)CC2=C(C=CC(=C2)NC3=CC=C(C=C3)CC4=CC=C(C=C4)NC5=CC=C(C=C5)N)N)C 5 TCMID_I_13525 itcm_i_39114 39115 24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester 123974223 CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C 0 TCMID_I_19595 itcm_i_39115 39116 ganervosin a 124223332 CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C[C@@H](C2(C)C)O CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C[C@@H](C2(C)C)O 0 TCMID_I_8145 itcm_i_39116 39117 9-o-methyl-4-hydroxyboeravinone 124314223 CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)[C@@H](OC4=C3C=CC=C4O)O)OC CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)[C@@H](OC4=C3C=CC=C4O)O)OC 3 TCMID_I_14490 itcm_i_39117 39118 alpha-betulol 124350803 CC1(C[C@H]2[C@@H]1CC/C(=C\CCC2=C)/CO)C CC1(C[C@H]2[C@@H]1CC/C(=C\CCC2=C)/CO)C 0 TCMID_I_30655 itcm_i_39118 39119 chebulicacid 124350805 C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@@H](CC(=O)O)C(=O)O C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@@H](CC(=O)O)C(=O)O 1 TCMID_I_3492 itcm_i_39119 39120 8-epi-loganin 124352403 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O 0 TCMID_I_30219 itcm_i_39120 39121 cis-8,,9-epoxy-heptadeca-1-ene-11,,13-diyne-10-ol 124352668 CCCCC[C@H](/C=C/C=C/C#CC#CCCCO)O CCCCC[C@H](/C=C/C=C/C#CC#CCCCO)O 0 TCMID_I_28027 itcm_i_39121 39122 securinol a 124355873 C1CCN2[C@H](C1)[C@@]34C[C@H]([C@@H]2CC3=CC(=O)O4)O C1CCN2[C@H](C1)[C@@]34C[C@H]([C@@H]2CC3=CC(=O)O4)O 0 TCMID_I_19625 itcm_i_39122 39123 (e)-3-methoxy-4,5-methylenedioxycinmical-dehyde 124355976 COC1=CC(=CC2=C1OCO2)/C=C\C=O COC1=CC(=CC2=C1OCO2)/C=C\C=O 1 TCMID_I_14005 | TCMID_I_31567 itcm_i_39123 39124 (-)-methylnissolin 124355982 COC1=C(C2=C(C=C1)[C@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC COC1=C(C2=C(C=C1)[C@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)OC 2 TCMID_I_36772 itcm_i_39124 39125 (5 e)-2,6-dimethyl-5,7-octadiene-2,3-diol 124356270 C/C(=C/C[C@@H](C(C)(C)O)O)/C=C C/C(=C/C[C@@H](C(C)(C)O)O)/C=C 0 TCMID_I_6379 itcm_i_39125 39126 γ-glutamyl-valine 124356402 CC(C)[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N CC(C)[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_8782 itcm_i_39126 39127 alisol,b 124385629 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O 0 TCMID_I_29193 itcm_i_39127 39128 manoyloxide 124397323 C[C@]1(CC[C@H]2[C@@]3(CCCC([C@@H]3CC[C@@]2(O1)C)(C)C)C)C=C C[C@]1(CC[C@H]2[C@@]3(CCCC([C@@H]3CC[C@@]2(O1)C)(C)C)C)C=C 0 TCMID_I_13504 itcm_i_39128 39129 (12Z,15Z)-9,10,11-Trihydroxy-12,15- Octadecadienoic acid 124425004 CC/C=C\C/C=C\[C@@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O CC/C=C\C/C=C\[C@@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O 0 TCMID_I_42271 itcm_i_39129 39130 deacetyl asperulosidicacid 124461560 C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C(=O)O)CO C1=C([C@@H]2[C@H]([C@@H]1O)C(=CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C(=O)O)CO 0 TCMID_I_4715 | TCMID_I_29471 itcm_i_39130 39131 calendula officilis glycoside f 124485166 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O 0 TCMID_I_2973 | TCMID_I_28553 itcm_i_39131 39132 myricetin-3-o-glucopyranoside 124488029 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O 3 TCMID_I_27148 itcm_i_39132 39133 3'-hydroxy-4'-methoxyisoflavone-7-o-β-d-glucoside 124488030 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O 3 TCMID_I_10412 itcm_i_39133 39134 stigmastane-3β,5α,6β-triol 124488619 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C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@H]([C@@H]([C@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)C(=O)O C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@H]([C@@H]([C@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)C(=O)O 0 TCMID_I_19653 itcm_i_39155 39156 3-o-trans-p-coumaroyltormentic,acid 124928606 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O 1 TCMID_I_28049 | TCMID_I_29768 itcm_i_39156 39157 tomatidiene 124928690 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)NC1 0 TCMID_I_32077 itcm_i_39157 39158 acetyl-beta-boswellic,acid 124928692 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@H]2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@H]2[C@H]1C)C)C 0 TCMID_I_27798 itcm_i_39158 39159 repenoside 124930281 C[C@@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@@H]([C@H]3CN2C1)C[C@@H]5[C@@H]4C[C@@H]([C@H]6[C@@]5(CC[C@H](C6)O)C)O)C C[C@@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@@H]([C@H]3CN2C1)C[C@@H]5[C@@H]4C[C@@H]([C@H]6[C@@]5(CC[C@H](C6)O)C)O)C 0 TCMID_I_18611 itcm_i_39159 39160 erythrosuamine 125033513 C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2C(=O)C[C@@]\4([C@@H]3CC/C4=C\C(=O)O)C C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2C(=O)C[C@@]\4([C@@H]3CC/C4=C\C(=O)O)C 0 TCMID_I_7343 itcm_i_39160 39161 siegesmethylethericacid 125181917 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)COC)(C)C(=O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)COC)(C)C(=O)O 0 TCMID_I_19865 itcm_i_39161 39162 inophylloidicacid b2 125310708 CC1=C(C=CN=C1C[S@](=O)C2=NC3=CC=CC=C3N2[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F CC1=C(C=CN=C1C[S@](=O)C2=NC3=CC=CC=C3N2[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F 3 TCMID_I_11073 itcm_i_39162 39163 3β,6β,8α-triacetoxy-4β,5α:1α,10β-diepoxy-germacrane 125329387 C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@H]4CCO)C)O C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@H]4CCO)C)O 0 TCMID_I_21498 itcm_i_39163 39164 anhydrohirundigenin monothevetoside 126571115 CCNC/C(=C/C(=C\C)/C1=NC\2=C(C=C1)NN/C2=C\3/C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)/C=C CCNC/C(=C/C(=C\C)/C1=NC\2=C(C=C1)NN/C2=C\3/C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)/C=C 3 TCMID_I_1272 itcm_i_39164 39165 α-d-(6-o-4-methyl-3,5-dimethoxycinmoyl)-glucopyranosyl-(1→2)-β-d-(3-o-sipoyl)-fructofuranose 126575751 CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CCC(C)C)C)CC(C)C)C)C)C)CCC(C)C)C)C(C)C)[C@H](C)CN2C[C@@H](OC[C@@H]2C)C)C)C)C CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CCC(C)C)C)CC(C)C)C)C)C)CCC(C)C)C)C(C)C)[C@H](C)CN2C[C@@H](OC[C@@H]2C)C)C)C)C 0 TCMID_I_14313 itcm_i_39165 39166 1,7-diphenyl-5-hydroxy-4, 6-heptadien-3-one 126592759 C1=CC=C(C=C1)CCC(=O)/C=C(/C=C/C2=CC=CC=C2)\O C1=CC=C(C=C1)CCC(=O)/C=C(/C=C/C2=CC=CC=C2)\O 2 TCMID_I_26931 itcm_i_39166 39167 2α,3β,23-trihydroxyolean-12-en-28-oicacid o-β-d-xylopyranosyl-(1→3)-o-α-l-rhamnopy-ranosyl-(1→4)-o-β-d-glucopyranosyl-(1→6)-β-d-glucopyranosyl ester 126691513 CCOC(=O)[C@H]1C[C@@H]1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5[C@H]([C@H](OC5O)C(=C)/C=C(\C=C(/C)\F)/F)C CCOC(=O)[C@H]1C[C@@H]1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5[C@H]([C@H](OC5O)C(=C)/C=C(\C=C(/C)\F)/F)C 2 TCMID_I_21810 itcm_i_39167 39168 apigenin-7-o-diglucuronide 126843388 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)O)O)O 3 TCMID_I_1489 | TCMID_I_40258 itcm_i_39168 39169 taurochenodeoxycholicacid 126969572 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_20717 itcm_i_39169 39170 methyl 4-o-feruloylquite 129317318 COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)OC)O)O)O COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)OC)O)O)O 1 TCMID_I_26161 itcm_i_39170 39171 crosatoside B 129626611 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O 1 TCMID_I_39324 itcm_i_39171 39172 trans-4-hydroxymethyl-d-proline 129630377 [2H]C([C@@H]1C[C@H](NC1)C(=O)O)O [2H]C([C@@H]1C[C@H](NC1)C(=O)O)O 0 TCMID_I_31237 itcm_i_39172 39173 24-methylcholesta-5,22-dienol 129650912 C[C@H](C=CC(C)C(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C C[C@H](C=CC(C)C(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C 0 TCMID_I_25509 itcm_i_39173 39174 dimethyl hexamethoxydiphete 129674723 COC1=C(C(=C(C=C1)C2=C(C(=C(C(=C2OC)OC)OC)OC)C(=O)OC)C(=O)OC)OC COC1=C(C(=C(C=C1)C2=C(C(=C(C(=C2OC)OC)OC)OC)C(=O)OC)C(=O)OC)OC 2 TCMID_I_27483 itcm_i_39174 39175 1,2,3-trihydroxyacridone 129677597 C1=CC=C2C(=C1)C(=O)C3=C(C(=C(C=C3N2)O)O)O C1=CC=C2C(=C1)C(=O)C3=C(C(=C(C=C3N2)O)O)O 3 TCMID_I_21671 itcm_i_39175 39176 7,3',5'-trihydroxyflavanone 129716126 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=CC(=C3)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=CC(=C3)O)O 2 TCMID_I_21715 itcm_i_39176 39177 9-hydroxytridecyl docosanoate 129824367 CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O 0 TCMID_I_34228 itcm_i_39177 39178 8-chloro-5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenethyl)-5,6,7,8-tetrahydro-4h-chromen-4-one 129834269 COC1=C(C=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)Cl)O COC1=C(C=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)Cl)O 2 TCMID_I_29617 itcm_i_39178 39179 3-hydroxy-vanillic acid 129848169 COC1(CC(=CC=C1O)C(=O)O)O COC1(CC(=CC=C1O)C(=O)O)O 0 TCMID_I_40200 itcm_i_39179 39180 Carvacrol ether 129855201 CC1=CC2=C(C(=C1O)O2)C(C)C CC1=CC2=C(C(=C1O)O2)C(C)C 1 TCMID_I_41402 itcm_i_39180 39181 7,9,10-nocosanetriol 129864151 CCCCCCCCCCCCCCCCCCCC(C(CC(CCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCC(C(CC(CCCCCC)O)O)O 0 TCMID_I_27936 itcm_i_39181 39182 7,8,10-nocosanetriol 129864156 CCCCCCCCCCCCCCCCCCCC(CC(C(CCCCCC)O)O)O CCCCCCCCCCCCCCCCCCCC(CC(C(CCCCCC)O)O)O 0 TCMID_I_28464 itcm_i_39182 39183 5,5'-diisobutoxy-2,2'-bifuran 129881877 CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C 2 TCMID_I_42622 itcm_i_39183 39184 3,5-dihydroxy-4-methoxylphenylethanol 129881978 CC(C1=CC(=C(C(=C1)O)OC)O)O CC(C1=CC(=C(C(=C1)O)OC)O)O 1 TCMID_I_42933 itcm_i_39184 39185 chuanxiongzine hydrochlorid 129893905 CC1C(NC(C(N1)C)C)C.Cl CC1C(NC(C(N1)C)C)C.Cl 0 TCMID_I_43285 itcm_i_39185 39186 nummularine A 131750852 CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC)OC CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC)OC 2 TCMID_I_34946 itcm_i_39186 39187 retrofractamide d 131751424 CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2 CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2 1 TCMID_I_18645 itcm_i_39187 39188 delta3,5-deoxyneotigogenin 131751565 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1 0 TCMID_I_30866 itcm_i_39188 39189 assamsaponin i 131752000 C/C=C(\C)/C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O C/C=C(\C)/C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O 0 TCMID_I_1920 itcm_i_39189 39190 jubanine C 131752168 CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C 3 TCMID_I_34945 itcm_i_39190 39191 neocretanin 131752605 C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O 2 TCMID_I_15364 itcm_i_39191 39192 helianthoside c 131753058 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)O)O)O)C)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)O)O)O)C)O)O)O 0 TCMID_I_9295 itcm_i_39192 39193 aegineoside 132353271 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/C(=O)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/C(=O)O 2 TCMID_I_28829 itcm_i_39193 39194 gilactoside a 132427598 CC(C)C1=C2[C@H](C3[C@@H]4[C@@](C2=CC(=O)O1)(C[C@H](C[C@@]4(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O CC(C)C1=C2[C@H](C3[C@@H]4[C@@](C2=CC(=O)O1)(C[C@H](C[C@@]4(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O 1 TCMID_I_15228 itcm_i_39194 39195 rhodomyrtosone C 132487859 CC(C)C[C@@H]1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)[C@H](C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)CC(C)C)C(=O)CC(C)C)O CC(C)C[C@@H]1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)[C@H](C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)CC(C)C)C(=O)CC(C)C)O 1 TCMID_I_38921 itcm_i_39195 39196 gerontoxanthone e 132491759 CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C CC1C(C2=C(O1)C=C3C(=C2OC)C(=O)C4=C(O3)C(=C(C(=C4)CC=C(C)C)OC)OC)(C)C 3 TCMID_I_8355 itcm_i_39196 39197 chrysanthemumin C 132497946 CC(=C)[C@H]1CCC[C@]2(C1C(=C)[C@H](C[C@@H]2O)O)C CC(=C)[C@H]1CCC[C@]2(C1C(=C)[C@H](C[C@@H]2O)O)C 0 TCMID_I_39733 itcm_i_39197 39198 chrysanthemumin D 132497947 C[C@]12CCCC3([C@@]1([C@@H](C(CC2)C(C)(C)O)O)O)CO3 C[C@]12CCCC3([C@@]1([C@@H](C(CC2)C(C)(C)O)O)O)CO3 0 TCMID_I_39734 itcm_i_39198 39199 taccalonolide AF 132500966 C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2([C@H]([C@H]([C@H]4[C@H]3[C@H](C(=O)[C@@H]5[C@@]4([C@H]([C@@H]6[C@H](C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)[C@]7([C@](C(=O)O[C@@]78[C@@H]1O8)(C)O)C C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2([C@H]([C@H]([C@H]4[C@H]3[C@H](C(=O)[C@@H]5[C@@]4([C@H]([C@@H]6[C@H](C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)[C@]7([C@](C(=O)O[C@@]78[C@@H]1O8)(C)O)C 0 TCMID_I_36706 itcm_i_39199 39200 desmethylagrimonolide 132582933 C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O)CCC3=CC=C(C=C3)O C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O)CCC3=CC=C(C=C3)O 2 TCMID_I_26732 itcm_i_39200 39201 guttiferone g 132598259 CC(=CCC/C(=C/C[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@]([C@H]1CC=C(C)C)(C2=O)CC=C(C)C)CC=C(C)C)/C)C CC(=CCC/C(=C/C[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@]([C@H]1CC=C(C)C)(C2=O)CC=C(C)C)CC=C(C)C)/C)C 1 TCMID_I_9089 itcm_i_39201 39202 ntenoside a 132599877 C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC=C(C=C3)C=O)CO)O C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC=C(C=C3)C=O)CO)O 2 TCMID_I_15239 itcm_i_39202 39203 seco-neokadsuranic acid A 133561680 CC(CC/C=C(\C)/C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C CC(CC/C=C(\C)/C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C 0 TCMID_I_34207 itcm_i_39203 39204 gnetumontanin c 138112485 COC1=C(C=CC(=C1)C=CC2=C3C(CC(=O)OC3=CC(=C2)O)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)C=CC2=C3C(CC(=O)OC3=CC(=C2)O)C4=CC(=C(C=C4)O)OC)O 3 TCMID_I_8894 itcm_i_39204 39205 Isomuronic acid 138756210 CC1=C([C@H](OC1=O)CCCCCCCCCCCCCC(=O)C)C(=O)O CC1=C([C@H](OC1=O)CCCCCCCCCCCCCC(=O)C)C(=O)O 0 TCMID_I_38794 itcm_i_39205 39206 3r*,4r*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione 139583762 CC(C)C[C@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C CC(C)C[C@H]1[C@@H](C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C 1 TCMID_I_10233 itcm_i_39206 39207 hygrophorone d12 139584469 CCCCCCCCCCCCC(=O)[C@]1([C@H](C=CC1=O)O)O CCCCCCCCCCCCC(=O)[C@]1([C@H](C=CC1=O)O)O 0 TCMID_I_10839 itcm_i_39207 39208 hygrophorone b14 139584883 CCCCCCCCCCCCCCC([C@]1([C@@H](C=CC1=O)O)O)O CCCCCCCCCCCCCCC([C@]1([C@@H](C=CC1=O)O)O)O 0 TCMID_I_10836 itcm_i_39208 39209 Ganosineniol A 139585536 C[C@H](CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O C[C@H](CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 TCMID_I_37158 itcm_i_39209 39210 hygrophorone b16 139586010 CCCCCCCCCCCCCCCCC([C@]1([C@@H](C=CC1=O)O)O)O CCCCCCCCCCCCCCCCC([C@]1([C@@H](C=CC1=O)O)O)O 0 TCMID_I_10837 itcm_i_39210 39211 glaucopine a 139586606 CC(C)C1=C2[C@H]3CC=C([C@H]([C@@H]([C@@]3(CC(=O)[C@]2(CC1)C)C)O)OC)C=O CC(C)C1=C2[C@H]3CC=C([C@H]([C@@H]([C@@]3(CC(=O)[C@]2(CC1)C)C)O)OC)C=O 0 TCMID_I_8520 itcm_i_39211 39212 hygrophorone a12 139588119 CCCCCCCCCCCCC([C@]1([C@H](C=CC1=O)O)O)O CCCCCCCCCCCCC([C@]1([C@H](C=CC1=O)O)O)O 0 TCMID_I_10835 itcm_i_39212 39213 3-epilycoclavanol 146157076 C[C@@]12CCC3[C@@](C1CCC4C(=CCC5[C@@]4(CCC(C5(C)C)O)C)C2)(CCC([C@]3(C)CO)O)C C[C@@]12CCC3[C@@](C1CCC4C(=CCC5[C@@]4(CCC(C5(C)C)O)C)C2)(CCC([C@]3(C)CO)O)C 0 TCMID_I_38597 itcm_i_39213 39214 labda-8(17),13(14)-dien-15,16-olide 146159873 C[C@]12CCCC(C1CCC(=C)C2CCC3=CC(=O)OC3)(C)C C[C@]12CCCC(C1CCC(=C)C2CCC3=CC(=O)OC3)(C)C 0 TCMID_I_12405 itcm_i_39214 39215 abrisapogenol j 21594179 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)CC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)CC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C)C)(C)C)O 0 TCMID_I_21 MOL007676 itcm_i_39215 39216 abruquinone b 3009614 COC1=C(C(=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC COC1=C(C(=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC 1 TCMID_I_24 itcm_i_39216 39217 acankoreoside c 10796251 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O 0 TCMID_I_73 itcm_i_39217 39218 acankoreoside d 10557838 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O 0 TCMID_I_74 itcm_i_39218 39219 acantholide 6183153 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2 C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2 0 TCMID_I_84 itcm_i_39219 39220 acanthospermal a 21593572 C/C/1=C\[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 0 TCMID_I_89 itcm_i_39220 39221 aceroside b1 10863488 C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@@H](C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@@H](C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_103 itcm_i_39221 39222 aceroside iii 21637602 C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)C=C3 C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)C=C3 2 TCMID_I_105 itcm_i_39222 39223 aceroside viii 21637600 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O 2 TCMID_I_106 itcm_i_39223 39224 acetamide 178 CC(=O)N CC(=O)N 0 TCMID_I_109 itcm_i_39224 39225 1'-acetoxychavicol acetate 119104 CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C 1 TCMID_I_140 itcm_i_39225 39226 10-acetoxy-8,18-dihydroxy-2,6-dolabelladiene 6477028 CC/1C/C=C\C(CC(C2C(CCC2(/C=C1)C)C(C)(C)O)OC(=O)C)(C)O CC/1C/C=C\C(CC(C2C(CCC2(/C=C1)C)C(C)(C)O)OC(=O)C)(C)O 0 TCMID_I_163 itcm_i_39226 39227 9-acetoxyfukinolide 5320805 C[C@H]1CCC[C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C C[C@H]1CCC[C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C 0 TCMID_I_198 itcm_i_39227 39228 17-acetoxyjolkinolide a 11793652 CC(=O)OCC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C CC(=O)OCC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C 0 TCMID_I_245 itcm_i_39228 39229 3-acetoxy-17-oxo-estra-1,3,5(10)-triene 92846 CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C 1 TCMID_I_273 itcm_i_39229 39230 3-acetylaconitine 21599000 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC 1 TCMID_I_304 itcm_i_39230 39231 acetylannulatophenonoside 102463820 CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=CC=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)CO CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=CC=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)CO 2 TCMID_I_321 itcm_i_39231 39232 6-o-acetylarbutin 14542705 CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O 1 TCMID_I_324 itcm_i_39232 39233 acetylcephalotaxine 285345 CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4 CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4 1 TCMID_I_348 itcm_i_39233 39234 8-acetyldolaconine 195702 CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC 0 TCMID_I_384 itcm_i_39234 39235 acetylerioflorin 5281443 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_390 itcm_i_39235 39236 6-acetylfuranofukinol 78384665 CC1C(CCC2C1(C(C3=C(C2)OC=C3C)OC(=O)C)C)O CC1C(CCC2C1(C(C3=C(C2)OC=C3C)OC(=O)C)C)O 1 TCMID_I_395 itcm_i_39236 39237 n-acetyl-d-glucosamine 439174 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O 0 TCMID_I_402 | TCMID_I_26740 itcm_i_39237 39238 acetylmelodorinol 5388650 CC(=O)OC(COC(=O)C1=CC=CC=C1)/C=C\2/C=CC(=O)O2 CC(=O)OC(COC(=O)C1=CC=CC=C1)/C=C\2/C=CC(=O)O2 1 TCMID_I_463 itcm_i_39238 39239 1-o-acetylnorpluviine 10663147 CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC(=C(C=C4C3)O)OC CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC(=C(C=C4C3)O)OC 1 TCMID_I_472 itcm_i_39239 39240 6-o-acetylscandoside 6324968 CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO CC(=O)O[C@@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO 0 TCMID_I_507 itcm_i_39240 39241 7-o-acetyltaxine a 101117774 CC1=C2[C@@H](C(=O)[C@@]3(C/C(=C\[C@H]([C@@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@H]3OC(=O)C)OC(=O)[C@H](C(C4=CC=CC=C4)N(C)C)O)C)O 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itcm_i_39246 39247 acrifoline 5460437 C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O 0 TCMID_I_567 itcm_i_39247 39248 acroptilin 442140 C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O 0 TCMID_I_576 itcm_i_39248 39249 acrovestone 159969 CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O 2 TCMID_I_577 itcm_i_39249 39250 actinidiolide 11062957 C[C@@]12C=CCC(C1=CC(=O)O2)(C)C C[C@@]12C=CCC(C1=CC(=O)O2)(C)C 0 TCMID_I_583 itcm_i_39250 39251 actinidol 91753284 CC([C@H]1C=C2[C@H](O1)C=CCC2(C)C)O CC([C@H]1C=C2[C@H](O1)C=CCC2(C)C)O 0 TCMID_I_584 itcm_i_39251 39252 actinodaphnine 160502 COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O 2 TCMID_I_585 itcm_i_39252 39253 actinolide a 102463802 CC1=CC(OC1=O)(C/C=C(\C)/CCC=C(C)C)OC CC1=CC(OC1=O)(C/C=C(\C)/CCC=C(C)C)OC 0 TCMID_I_586 itcm_i_39253 39254 adenolin a 70698022 CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)OC(=O)C)(OC3)O)O)C CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)OC(=O)C)(OC3)O)O)C 0 TCMID_I_619 itcm_i_39254 39255 adenolin b 70698031 CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C 0 TCMID_I_620 itcm_i_39255 39256 adenolin c 70697992 CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)C CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)C 0 TCMID_I_621 itcm_i_39256 39257 adenolin d 70698028 CC(=O)O[C@@H]1C[C@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)[C@@H]2COC CC(=O)O[C@@H]1C[C@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)[C@@H]2COC 0 TCMID_I_622 itcm_i_39257 39258 adenolin e 70698046 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@@H](C4)[C@H](C5=O)COC)O)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@@H](C4)[C@H](C5=O)COC)O)O)(C)C 0 TCMID_I_623 itcm_i_39258 39259 adenosine diphosphate 6022 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N 2 TCMID_I_624 itcm_i_39259 39260 adenosine triphosphate 5957 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N 2 TCMID_I_626 itcm_i_39260 39261 adhumulone 193681 CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O 0 TCMID_I_628 itcm_i_39261 39262 adian-5-ene ozonide 14544123 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC5O[C@@]6([C@H]4CCCC6(C)C)OO5)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC5O[C@@]6([C@H]4CCCC6(C)C)OO5)C)C)C)C 0 TCMID_I_630 itcm_i_39262 39263 adipedatol 12127456 C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@]46CC[C@@H]5C(OC6)(C)O)C)C)(C)C C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@]46CC[C@@H]5C(OC6)(C)O)C)C)(C)C 0 TCMID_I_641 itcm_i_39263 39264 adonitoxin 441838 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)O)O 0 TCMID_I_646 itcm_i_39264 39265 adouetine y 5281578 CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4 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C/C=C/1\C[N+]23CC[C@H]1C[C@H]2C4=C(CC3)C5=C(N4)C=CC=C5OC C/C=C/1\C[N+]23CC[C@H]1C[C@H]2C4=C(CC3)C5=C(N4)C=CC=C5OC 2 TCMID_I_905 itcm_i_39316 39317 allamandin 5281540 C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H]([C@H]4C(=O)OC)O)OC1=O 0 TCMID_I_913 itcm_i_39317 39318 allantoin 204 C1(C(=O)NC(=O)N1)NC(=O)N C1(C(=O)NC(=O)N1)NC(=O)N 0 TCMID_I_917 itcm_i_39318 39319 allanxanthone c 135513034 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(C(=O)C(=C3)O)(CC=C(C)C)CC=C(C)C)O)C CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(C(=O)C(=C3)O)(CC=C(C)C)CC=C(C)C)O)C 2 TCMID_I_919 itcm_i_39319 39320 alliin 87310 C=CCS(=O)C[C@@H](C(=O)O)N C=CCS(=O)C[C@@H](C(=O)O)N 0 TCMID_I_921 itcm_i_39320 39321 alliumoside a 73157059 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O 3 TCMID_I_925 itcm_i_39321 39322 alnusdiol 14704508 C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(CC1O)O)O C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(CC1O)O)O 2 TCMID_I_958 itcm_i_39322 39323 alnusiin 5281709 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O 6 TCMID_I_962 itcm_i_39323 39324 aloeresin h 101221119 CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 4 TCMID_I_977 itcm_i_39324 39325 aloperine 162147 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4 C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4 0 TCMID_I_983 itcm_i_39325 39326 alpinetin 154279 COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O 2 TCMID_I_985 itcm_i_39326 39327 alpinnin a 11613685 COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 4 TCMID_I_986 itcm_i_39327 39328 alstonerine 598350 CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=CC=CC=C5N4C CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=CC=CC=C5N4C 2 TCMID_I_1001 itcm_i_39328 39329 alstonine 441979 C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC 1 TCMID_I_1002 itcm_i_39329 39330 alstophyllal 21577244 CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O 2 TCMID_I_1005 itcm_i_39330 39331 amabiline 442706 C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O 0 TCMID_I_1011 itcm_i_39331 39332 amaralin 100302 C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)C(=C)C(=O)O2 0 TCMID_I_1012 itcm_i_39332 39333 amarasterone a 101297611 CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO 0 TCMID_I_1014 itcm_i_39333 39334 amberboin 101297613 C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O 0 TCMID_I_1022 itcm_i_39334 39335 ambrein 11826112 C/C(=C\CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C C/C(=C\CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C 0 TCMID_I_1026 itcm_i_39335 39336 amorpha-4,9-dien-14-al 6428282 CC1=CC[C@H](C2C1CCC(=C2)C=O)C(C)C CC1=CC[C@H](C2C1CCC(=C2)C=O)C(C)C 0 TCMID_I_1072 itcm_i_39336 39337 amorpha-4,9-dien-2-ol 91747869 CC1=CC2[C@H](CC=C(C2C(C1)O)C)C(C)C CC1=CC2[C@H](CC=C(C2C(C1)O)C)C(C)C 0 TCMID_I_1073 itcm_i_39337 39338 ampelopsin d 10095475 C1=CC(=CC=C1/C=C/2\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O C1=CC(=CC=C1/C=C/2\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O 4 TCMID_I_1078 itcm_i_39338 39339 amritoside 73981613 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O 4 TCMID_I_1083 itcm_i_39339 39340 amurensin b 101017690 C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC4=C2[C@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC4=C2[C@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O 6 TCMID_I_1092 itcm_i_39340 39341 amurensin d 5318202 C1=CC(=CC=C1/C=C/C2=C3C(=CC4=C2[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1/C=C/C2=C3C(=CC4=C2[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O 7 TCMID_I_1093 itcm_i_39341 39342 atabine 11388 C1C=CCN[C@@H]1C2=CN=CC=C2 C1C=CCN[C@@H]1C2=CN=CC=C2 1 TCMID_I_1140 itcm_i_39342 39343 ancistroheynine a 135419358 C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C)O C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C)O 3 TCMID_I_1144 itcm_i_39343 39344 ancistroheynine b 135508453 C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O 3 TCMID_I_1145 itcm_i_39344 39345 androst-4-ene-3,17-dione 6128 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 TCMID_I_1169 itcm_i_39345 39346 androsterone 5879 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 0 TCMID_I_1170 | TCMID_I_31144 itcm_i_39346 39347 anemosapogenin 5318667 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O 0 TCMID_I_1180 itcm_i_39347 39348 angelicide 5316848 CCC/C=C\1/C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 CCC/C=C\1/C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 0 TCMID_I_1190 itcm_i_39348 39349 angeloyl gomisin h 44575226 C/C=C(\C)/C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C C/C=C(\C)/C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C 2 TCMID_I_1206 itcm_i_39349 39350 angenomalin 51520704 CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 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7,10-anhydro-11,12-dihydrochiloscypholone 91747866 C[C@@H]1CCC[C@]2([C@]1(C(=CC2)C(=O)C(C)C)C)O C[C@@H]1CCC[C@]2([C@]1(C(=CC2)C(=O)C(C)C)C)O 0 TCMID_I_1266 itcm_i_39354 39355 3,6-anhydro-l-galactose dimethyl acetal 20835708 COC([C@H]([C@H]1[C@@H]([C@H](CO1)O)O)O)OC COC([C@H]([C@H]1[C@@H]([C@H](CO1)O)O)O)OC 0 TCMID_I_1269 itcm_i_39355 39356 anisatin 115121 C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O 0 TCMID_I_1283 itcm_i_39356 39357 anisodamine 183088 CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3 CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3 1 TCMID_I_1287 MOL011091 itcm_i_39357 39358 anisodine 4105431 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O 1 TCMID_I_1288 itcm_i_39358 39359 annocatalin 10054251 CCCC(C(CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 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C[C@@H](CC[C@@H]1[C@@]2(CC(=O)C[C@]1(OC2)C)C)O C[C@@H](CC[C@@H]1[C@@]2(CC(=O)C[C@]1(OC2)C)C)O 0 TCMID_I_1336 itcm_i_39369 39370 annulatophenonoside 102463819 C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)C(=O)C3=CC(=CC(=C3)O)O)O C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)C(=O)C3=CC(=CC(=C3)O)O)O 2 TCMID_I_1340 itcm_i_39370 39371 anolobine 164710 C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5 C1CN[C@@H]2CC3=C(C=CC(=C3)O)C4=C2C1=CC5=C4OCO5 2 TCMID_I_1344 itcm_i_39371 39372 anserine 112072 CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN 1 TCMID_I_1350 itcm_i_39372 39373 antcin k 53321283 C[C@H](CCC(=C)C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H]([C@]4(C)O)O)C)O)C C[C@H](CCC(=C)C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H]([C@]4(C)O)O)C)O)C 0 TCMID_I_1351 itcm_i_39373 39374 anthemis glycoside a 5281121 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O 2 TCMID_I_1352 itcm_i_39374 39375 anthemis glycoside b 11953899 C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_1353 itcm_i_39375 39376 anthragallol 11768 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O 2 TCMID_I_1359 itcm_i_39376 39377 anthrasesamone a 21576544 CC(=CCCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O)C CC(=CCCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O)C 2 TCMID_I_1368 itcm_i_39377 39378 anthraxin 101515731 CC(CC1=CC(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O CC(CC1=CC(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O 4 TCMID_I_1371 itcm_i_39378 39379 antiarigenin 11875953 C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5 C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5 0 TCMID_I_1375 itcm_i_39379 39380 antiquol c 489918 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 TCMID_I_1464 itcm_i_39380 39381 aphylline 442940 C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 0 TCMID_I_1474 itcm_i_39381 39382 apiin 5280746 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C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C 0 TCMID_I_1916 itcm_i_39444 39445 astaxanthin 5281224 CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C 0 TCMID_I_1921 itcm_i_39445 39446 asteriscunolide a 13919624 C/C/1=C/CCC2=C[C@@H](C(/C=C\C1=O)(C)C)OC2=O C/C/1=C/CCC2=C[C@@H](C(/C=C\C1=O)(C)C)OC2=O 0 TCMID_I_1924 itcm_i_39446 39447 asteriscunolide d 13919623 C/C/1=C\CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O C/C/1=C\CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O 0 TCMID_I_1926 itcm_i_39447 39448 atherospermidine 77514 COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2 COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2 3 TCMID_I_1961 itcm_i_39448 39449 atisine 441709 C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6 C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6 0 TCMID_I_1964 itcm_i_39449 39450 atractyloside 442004 CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] 0 TCMID_I_1972 itcm_i_39450 39451 atranone b 137628342 C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@H]3/C(=C\C[C@H]4C(=C(C(=O)O[C@@]4(CC1)C)OC)C(C)C)/C)(C)O C/C/1=C\2/[C@H]3[C@@H](C(=O)O2)[C@@](O[C@H]3/C(=C\C[C@H]4C(=C(C(=O)O[C@@]4(CC1)C)OC)C(C)C)/C)(C)O 0 TCMID_I_1984 itcm_i_39451 39452 atranorin 68066 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cembrene 6430770 C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C 0 TCMID_I_3385 itcm_i_39661 39662 centaureidin 5315773 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O 3 TCMID_I_3388 itcm_i_39662 39663 centaurein 5489090 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O 3 TCMID_I_3389 itcm_i_39663 39664 centaurepensin 100281 C[C@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2C3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O C[C@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2C3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O 0 TCMID_I_3390 itcm_i_39664 39665 centcyamine 636923 COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C/C3=CC=C(C=C3)O COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C/C3=CC=C(C=C3)O 3 TCMID_I_3392 itcm_i_39665 39666 cephalomannine 6436208 C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O 2 TCMID_I_3402 itcm_i_39666 39667 cephalotaxine 65305 COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 1 TCMID_I_3404 itcm_i_39667 39668 cephalotaxinone 628613 COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5 COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5 1 TCMID_I_3407 itcm_i_39668 39669 cepharanthine 10206 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 4 TCMID_I_3412 itcm_i_39669 39670 cerebroside b 11498616 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C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)C1)[C@@H](CO)O C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)C1)[C@@H](CO)O 0 TCMID_I_3425 itcm_i_39674 39675 ceriopsin d 636603 C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC[C@]3(C1)O[C@H]2CO)C(CC[C@H]4O)(C)C)C C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC[C@]3(C1)O[C@H]2CO)C(CC[C@H]4O)(C)C)C 0 TCMID_I_3426 itcm_i_39675 39676 ceriopsin g 101243239 C[C@@]12CC[C@@H]3[C@]4(CCC[C@@]([C@@H]4CC[C@]3(C1)CC2=O)(C)C=O)C C[C@@]12CC[C@@H]3[C@]4(CCC[C@@]([C@@H]4CC[C@]3(C1)CC2=O)(C)C=O)C 0 TCMID_I_3428 itcm_i_39676 39677 chaetochromin a 53277 CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)O)O)O)O)C 4 TCMID_I_3439 itcm_i_39677 39678 chaetoquadrin a 10089903 C[C@H]1C[C@H](C[C@]2(O1)[C@@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O C[C@H]1C[C@H](C[C@]2(O1)[C@@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O 2 TCMID_I_3440 itcm_i_39678 39679 chaetoquadrin i 10925973 C[C@H]1CC(=O)C=C(O1)CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC C[C@H]1CC(=O)C=C(O1)CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC 2 TCMID_I_3448 itcm_i_39679 39680 chaetoquadrin j 101228657 CC1CC2=C(C(=C(C(=C2C(=O)O1)O)C)O)C3=C(C=C4C(=C3O)C(=O)C=C(O4)C)OC CC1CC2=C(C(=C(C(=C2C(=O)O1)O)C)O)C3=C(C=C4C(=C3O)C(=O)C=C(O4)C)OC 3 TCMID_I_3449 itcm_i_39680 39681 chamaejasmenin c 496376 COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC 4 TCMID_I_3460 itcm_i_39681 39682 chantriolide a 11061677 CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C(=O)C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 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C1C(C(OC2=C1C(=C(C(=C2)O)Cl)O)C3=CC(=C(C=C3)O)O)O 2 TCMID_I_3544 itcm_i_39686 39687 8-chlorogoniodiol 10988787 C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O 1 TCMID_I_3555 itcm_i_39687 39688 5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran 73746270 CC#CC#CC#CC=C1C=CC(CO1)Cl CC#CC#CC#CC=C1C=CC(CO1)Cl 0 TCMID_I_3564 itcm_i_39688 39689 8-chloro-2-(2-phenylethyl)-5,6,7-trihydroxy-5,6,7,8-tetrahydrochromone 85305171 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)Cl C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)Cl 2 TCMID_I_3566 itcm_i_39689 39690 chlorophyllide a 439664 CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] 3 TCMID_I_3568 itcm_i_39690 39691 cholesteryl ferulate 22375086 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C 1 TCMID_I_3586 itcm_i_39691 39692 chrysanthemol 110685 CC(=CC1C(C1(C)C)CO)C CC(=CC1C(C1(C)C)CO)C 0 TCMID_I_3595 itcm_i_39692 39693 chrysopentamine 49799721 CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-] CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-] 5 TCMID_I_3614 itcm_i_39693 39694 cibarian 100275 C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O 0 TCMID_I_3634 itcm_i_39694 39695 cilistol i 10556260 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C)[C@H]5C[C@@]([C@]([C@@H](O5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)O)(C)OC 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C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)O2)C(C)(C)O 0 TCMID_I_3670 itcm_i_39698 39699 cimiside b 91895424 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O 0 TCMID_I_3671 itcm_i_39699 39700 cinchomine 94151 C=C[C@H]1CN2CC[C@H]1C[C@H]2C3=C(C4=CC=CC=C4N3)CCO C=C[C@H]1CN2CC[C@H]1C[C@H]2C3=C(C4=CC=CC=C4N3)CCO 2 TCMID_I_3682 itcm_i_39700 39701 cinchonicine 3053309 C=C[C@H]1CNCC[C@H]1CCC(=O)C2=CC=NC3=CC=CC=C23 C=C[C@H]1CNCC[C@H]1CCC(=O)C2=CC=NC3=CC=CC=C23 2 TCMID_I_3684 itcm_i_39701 39702 cinchonidine 101744 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O 2 TCMID_I_3685 itcm_i_39702 39703 cinchonine 90454 C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O 2 TCMID_I_3686 itcm_i_39703 39704 cinchotine 101711 CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O CCC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O 2 TCMID_I_3687 itcm_i_39704 39705 cinereapyrrole a 11257704 COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O 5 TCMID_I_3690 itcm_i_39705 39706 o-cinmoyltaxicin i 5315908 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)O)O 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CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C 2 TCMID_I_3791 itcm_i_39714 39715 clausine i 10657725 COC1=CC2=C(C=C1)NC3=C2C=C(C=C3O)C=O COC1=CC2=C(C=C1)NC3=C2C=C(C=C3O)C=O 3 TCMID_I_3798 itcm_i_39715 39716 clausine n 11954806 COC1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)C(=O)O COC1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)C(=O)O 3 TCMID_I_3801 itcm_i_39716 39717 cleistanone 54762610 C[C@@]12CC[C@@]3(C[C@H]1CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C(=C)CCC3(C)C C[C@@]12CC[C@@]3(C[C@H]1CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C(=C)CCC3(C)C 0 TCMID_I_3816 itcm_i_39717 39718 clematibetoside a 101718874 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COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O 3 TCMID_I_3830 itcm_i_39719 39720 clerodin 442014 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C 0 TCMID_I_3841 itcm_i_39720 39721 clerodone 101289792 CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3C(=O)C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3C(=O)C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C 0 TCMID_I_3843 itcm_i_39721 39722 clitorin 11592917 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O 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CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)OC 1 TCMID_I_3862 itcm_i_39727 39728 cocculine 21769966 CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)O CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)O 1 TCMID_I_3863 itcm_i_39728 39729 cocculolidine 3084154 CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC4=O CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC4=O 0 TCMID_I_3864 itcm_i_39729 39730 coccutrine 185948 CO[C@H]1CC=C2CCN3C2(C1)C4=C(CC3)C(=CC(=C4)O)OC CO[C@H]1CC=C2CCN3C2(C1)C4=C(CC3)C(=CC(=C4)O)OC 1 TCMID_I_3865 itcm_i_39730 39731 cochinchinone c 70697833 CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C CC(=CC[C@]12C(=O)[C@]3(C[C@H]([C@]14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)OC)C 1 TCMID_I_3872 itcm_i_39731 39732 cocsulinine 429245 CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O3)C(=C(C=C8CCN7C)OC)O4)O)O 4 TCMID_I_3883 itcm_i_39732 39733 coelobillardin 11968370 COC(=O)C1=CO[C@H](C2C1C[C@@H]([C@@H]2COC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)OC[C@H]5[C@H](CC6C5[C@@H](OC=C6C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C8=CC=C(C=C8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O COC(=O)C1=CO[C@H](C2C1C[C@@H]([C@@H]2COC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)OC[C@H]5[C@H](CC6C5[C@@H](OC=C6C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C8=CC=C(C=C8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 2 TCMID_I_3888 itcm_i_39733 39734 coelovirin a 132472119 CCC(C)[C@@]([C@@H](C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CCC(C)[C@@]([C@@H](C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_3892 itcm_i_39734 39735 coenzyme i 5892 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N 3 TCMID_I_3893 itcm_i_39735 39736 coenzyme ii 5885 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N 3 TCMID_I_3894 itcm_i_39736 39737 colchiceine 234105 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC 2 TCMID_I_3910 itcm_i_39737 39738 colchicoside 92763 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_3912 itcm_i_39738 39739 coleon s 101603222 CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C(C3=C(C2=O)O)(C)C)O)C)O CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C(C3=C(C2=O)O)(C)C)O)C)O 1 TCMID_I_3917 itcm_i_39739 39740 coleon t 101603223 CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C([C@@H]3C(=O)C2=O)(C)C)O)C)O CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C([C@@H]3C(=O)C2=O)(C)C)O)C)O 1 TCMID_I_3918 itcm_i_39740 39741 coleon u 333723 CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O 1 TCMID_I_3919 itcm_i_39741 39742 colubrin 441914 CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C)(C)O)C 0 TCMID_I_3929 itcm_i_39742 39743 trans-communol 146156234 CC(=CCC1C(=C)CCC2[C@@]1(CCC[C@]2(C)CO)C)C=C CC(=CCC1C(=C)CCC2[C@@]1(CCC[C@]2(C)CO)C)C=C 0 TCMID_I_3946 itcm_i_39743 39744 comptonine 494924 CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)OC(=O)C)OC(=O)C CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)OC(=O)C)OC(=O)C 1 TCMID_I_3958 itcm_i_39744 39745 condelphine 441720 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC 0 TCMID_I_3963 itcm_i_39745 39746 conessidine 22214027 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C=N1 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C=N1 0 TCMID_I_3966 itcm_i_39746 39747 conessimine 12303831 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1 0 TCMID_I_3967 itcm_i_39747 39748 conessine 441082 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C 0 TCMID_I_3968 itcm_i_39748 39749 conferol 11892267 CC1=CC[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H](C2(C)C)O)C CC1=CC[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H](C2(C)C)O)C 2 TCMID_I_3969 itcm_i_39749 39750 conferone 3108117 CC1=CCC2C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C CC1=CCC2C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C 2 TCMID_I_3970 itcm_i_39750 39751 confertin 167852 C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2 C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2 0 TCMID_I_3972 itcm_i_39751 39752 confusameline 135438120 COC1=C2C=COC2=NC3=C1C=CC(=C3)O COC1=C2C=COC2=NC3=C1C=CC(=C3)O 3 TCMID_I_3975 itcm_i_39752 39753 conimine 101686 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1 0 TCMID_I_3989 itcm_i_39753 39754 conodurine 5477056 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)OC)C(=O)OC CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)OC)C(=O)OC 4 TCMID_I_3998 itcm_i_39754 39755 conodutarine a 101226047 C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@H]8C[C@@H]6[C@@H]7[C@H](C8)[C@H](C)O)OC)NC9=CC=CC=C39)C C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@H]8C[C@@H]6[C@@H]7[C@H](C8)[C@H](C)O)OC)NC9=CC=CC=C39)C 4 TCMID_I_4000 itcm_i_39755 39756 cononitarine a 101226049 C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)O)NC9=CC=CC=C39)C C/C=C/1\CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7C[C@@H]8C[C@@H]([C@H]7[C@]6(C8)C(=O)OC)[C@H](C)O)O)NC9=CC=CC=C39)C 4 TCMID_I_4002 itcm_i_39756 39757 convallatoxin 441852 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O 0 TCMID_I_4012 itcm_i_39757 39758 convallatoxol 18620 CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O 0 TCMID_I_4013 itcm_i_39758 39759 convalloside 114652 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_4014 itcm_i_39759 39760 conyzasaponin a 101093439 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC(C([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC(C([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 0 TCMID_I_4015 itcm_i_39760 39761 conyzasaponin i 21574202 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O)O)O)O 0 TCMID_I_4019 itcm_i_39761 39762 coprine 108079 C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O 0 TCMID_I_4030 itcm_i_39762 39763 corchoionoside b 131751110 CC1=CC(=O)CC(C1(/C=C/C(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC(C1(/C=C/C(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C 0 TCMID_I_4034 itcm_i_39763 39764 corchoionoside c 10317980 CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 0 TCMID_I_4035 itcm_i_39764 39765 cordiaketal a 101109197 C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C 0 TCMID_I_4039 itcm_i_39765 39766 cordial a 15508091 C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)C)(C)C)C)C C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@@H]([C@@H]1OC(=O)C)O)C=O)C)C)(C)C)C)C 0 TCMID_I_4041 itcm_i_39766 39767 coreximine 7037179 COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)O COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)O 2 TCMID_I_4050 itcm_i_39767 39768 coriamyrtin 442189 CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C 0 TCMID_I_4051 itcm_i_39768 39769 corianin 169700 CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C CC(=C)C1C2C3C4(C(CO3)(C5C(C4(C1C(=O)O2)O)O5)O)C 0 TCMID_I_4052 itcm_i_39769 39770 coriariin a 16129622 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 TCMID_I_4053 itcm_i_39770 39771 corilagin 73568 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O 3 TCMID_I_4055 itcm_i_39771 39772 corlumine 72615 CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC 2 TCMID_I_4058 itcm_i_39772 39773 cornutin i 101263451 C[C@H]1C[C@@H]2[C@]3([C@H](CCC[C@@H]3[C@]1(C)CC(=O)C4=COC=C4)C(=O)O2)C C[C@H]1C[C@@H]2[C@]3([C@H](CCC[C@@H]3[C@]1(C)CC(=O)C4=COC=C4)C(=O)O2)C 1 TCMID_I_4072 itcm_i_39773 39774 coroglaucigenin 12302399 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)CO C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)CO 0 TCMID_I_4077 itcm_i_39774 39775 cororin b 72702906 CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C 0 TCMID_I_4082 itcm_i_39775 39776 cororin d 71595339 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)O)(C)C 0 TCMID_I_4084 itcm_i_39776 39777 cororin d methyl ether 102004387 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)OC)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)OC)(C)C 0 TCMID_I_4085 itcm_i_39777 39778 coronopilin 257278 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C 0 TCMID_I_4087 itcm_i_39778 39779 corossolone 4366126 CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O 0 TCMID_I_4090 itcm_i_39779 39780 corotoxigenin 12302397 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O 0 TCMID_I_4092 itcm_i_39780 39781 cortisone 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C 0 TCMID_I_4097 itcm_i_39781 39782 corylin 5316097 CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C 3 TCMID_I_4109 itcm_i_39782 39783 corymbulosin a 5353543 CCCCC/C=C/C=C/C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C CCCCC/C=C/C=C/C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C 0 TCMID_I_4111 itcm_i_39783 39784 corynthine 92766 COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 TCMID_I_4115 itcm_i_39784 39785 costol 12304104 CC12CCCC(=C)C1CC(CC2)C(=C)CO CC12CCCC(=C)C1CC(CC2)C(=C)CO 0 TCMID_I_4127 itcm_i_39785 39786 cotarnine 6715 CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3 CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3 1 TCMID_I_4129 itcm_i_39786 39787 (23z)-coumaroylhederagenin 21599994 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O 1 TCMID_I_4166 itcm_i_39787 39788 coumingidine 101282647 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)C)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)C)C 0 TCMID_I_4191 itcm_i_39788 39789 coumingine 20054879 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)CC(C)(C)O)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)CC(C)(C)O)C 0 TCMID_I_4192 itcm_i_39789 39790 cowagarcinone a 11489665 CC(=CCC/C(=C/CC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C 3 TCMID_I_4195 itcm_i_39790 39791 crassirhizomoside a 10439362 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O 3 TCMID_I_4214 itcm_i_39791 39792 crenulatoside a 21574490 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)O)O)O 0 TCMID_I_4227 itcm_i_39792 39793 crimidine 399204 COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6 COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6 1 TCMID_I_4235 itcm_i_39793 39794 crimine 73620 CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O 1 TCMID_I_4236 itcm_i_39794 39795 crinine 398937 C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4 C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4 1 TCMID_I_4239 itcm_i_39795 39796 (+)-crinine 443693 C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)O)OCO4 C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)O)OCO4 1 TCMID_I_4240 itcm_i_39796 39797 crispulidine 100959352 CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@H]6[C@@H]([C@@H]5[C@@]4(CC6OC)OC)O)[C@H](C[C@H]2O)O)C CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@H]6[C@@H]([C@@H]5[C@@]4(CC6OC)OC)O)[C@H](C[C@H]2O)O)C 0 TCMID_I_4241 itcm_i_39797 39798 cristacarpin 126540 CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C 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C[C@@H]1CC[C@]23[C@@H]([C@@]14C[C@@H](OC4=O)C5=COC=C5)[C@H](CC=C2C(=O)OC)OC3=O C[C@@H]1CC[C@]23[C@@H]([C@@]14C[C@@H](OC4=O)C5=COC=C5)[C@H](CC=C2C(=O)OC)OC3=O 1 TCMID_I_4274 itcm_i_39804 39805 crychine 12304178 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC6=C(C=C25)OCO6)OCO4 CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC6=C(C=C25)OCO6)OCO4 2 TCMID_I_4276 itcm_i_39805 39806 cryptoxanthin epoxide 14251657 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C 0 TCMID_I_4293 itcm_i_39806 39807 cucurbitacin a 5281315 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O 0 TCMID_I_4314 itcm_i_39807 39808 cudraphenone c 10523817 CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C3=C2OC(C=C3)(C)C)O)O)C 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C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)C[C@H](C)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O C[C@@H](CC(=O)OC1=C(C(=C(C(=C1OC(=O)C)C2=CC=C(C=C2)O)OC(=O)C[C@H](C)O)OC(=O)CCC3=CC=CC=C3)C4=CC=C(C=C4)O)O 4 TCMID_I_4400 itcm_i_39814 39815 curtisian m 10460895 C[C@@H](CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C[C@H](C)OC(=O)C)C3=CC=C(C=C3)O)O)OC(=O)C C[C@@H](CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C[C@H](C)OC(=O)C)C3=CC=C(C=C3)O)O)OC(=O)C 3 TCMID_I_4408 itcm_i_39815 39816 curtisian n 10051500 C[C@@H](CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)OC(=O)C C[C@@H](CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)OC(=O)C 3 TCMID_I_4409 itcm_i_39816 39817 curvularin 296197 CC1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O CC1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O 1 TCMID_I_4413 itcm_i_39817 39818 cussoracoside a 10962124 C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 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CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O 0 TCMID_I_4428 itcm_i_39821 39822 cyanidin 128861 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O 3 TCMID_I_4433 itcm_i_39822 39823 cyanidin-3-gentiobioside 44256722 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@H](C(O4)CO[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@H](C(O4)CO[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O)O)O)O)O)O 3 TCMID_I_4440 itcm_i_39823 39824 cyanidin-3-rutinoside-5-glucoside 44256733 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O 3 TCMID_I_4446 itcm_i_39824 39825 cyanidin-3-sophoroside-5-glucoside 44256732 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O[C@H]6[C@@H](C([C@@H](C(O6)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O[C@H]6[C@@H](C([C@@H](C(O6)CO)O)O)O)O)O 3 TCMID_I_4448 itcm_i_39825 39826 cycleanine 121313 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC 4 TCMID_I_4460 itcm_i_39826 39827 cycloartanol acetate 537304 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CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)O)C)O CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)O)C)O 0 TCMID_I_4797 itcm_i_39861 39862 19-debenzoyl-19-acetyltaxinine m 101926854 CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@]4([C@@]([C@@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@]4([C@@]([C@@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)O)OC(=O)C 0 TCMID_I_4801 itcm_i_39862 39863 debneyol 442364 C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O 0 TCMID_I_4815 itcm_i_39863 39864 decamine 10649 CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-] CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-] 4 TCMID_I_4831 itcm_i_39864 39865 decoside 441854 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O 0 TCMID_I_4856 itcm_i_39865 39866 deguelin 107935 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C 2 TCMID_I_4871 itcm_i_39866 39867 dehydroandrographolide 78577438 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@@H]2C/C=C/3\C=COC3=O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@@H]2C/C=C/3\C=COC3=O)(C)CO)O 0 TCMID_I_4875 itcm_i_39867 39868 7-dehydrocholesterol 439423 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 TCMID_I_4884 itcm_i_39868 39869 11-dehydrocorticosterone 5311364 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C 0 TCMID_I_4886 itcm_i_39869 39870 dehydrocurdione 6442617 C[C@H]1CC/C=C(\CC(=O)C(=C(C)C)CC1=O)/C C[C@H]1CC/C=C(\CC(=O)C(=C(C)C)CC1=O)/C 0 TCMID_I_4894 MOL000947 itcm_i_39870 39871 dehydroguggulsterone m 101223035 C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)/C(=O)C C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)/C(=O)C 0 TCMID_I_4924 itcm_i_39871 39872 11,13-dehydrolanuginolide 101241953 C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O3)C C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O3)C 0 TCMID_I_4938 itcm_i_39872 39873 dehydroleucodin 73440 CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C 0 TCMID_I_4940 itcm_i_39873 39874 9(11)-dehydromanogenin 51136434 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C=C5C4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C=C5C4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_4944 itcm_i_39874 39875 6,7-dehydroroyleanone 2751794 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O 0 TCMID_I_4964 itcm_i_39875 39876 dehydroxycubebin 11244709 C1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 TCMID_I_4982 itcm_i_39876 39877 delavayine a 10380207 C[C@@H]1C[N+](C[C@H]2[C@H]1CC[C@@H]2COC(=O)C3=CC=CC=C3)(C)C C[C@@H]1C[N+](C[C@H]2[C@H]1CC[C@@H]2COC(=O)C3=CC=CC=C3)(C)C 1 TCMID_I_4994 itcm_i_39877 39878 delcosine 441725 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC 0 TCMID_I_5003 itcm_i_39878 39879 delphatine 185591 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC 0 TCMID_I_5007 itcm_i_39879 39880 delphicrispuline 100959353 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)OC)OC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)OC)OC(=O)C7=CC=CC=C7N 1 TCMID_I_5008 itcm_i_39880 39881 deltaline 441728 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C 0 TCMID_I_5035 itcm_i_39881 39882 6''-demethoxyneocalycopterone 101727393 COC1=CC(=O)C2C=C[C@H](O[C@@]23[C@@]1(C4=C(C(=C5C(=C4O3)[C@@H](C[C@H](O5)C6=CC=CC=C6)O)OC)OC)OC)C7=CC=CC=C7 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itcm_i_39890 39891 4'-deoxykanokoside a 10072944 CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO)O)O 0 TCMID_I_5184 itcm_i_39891 39892 4'-deoxykanokoside c 101219289 CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 0 TCMID_I_5185 itcm_i_39892 39893 3'-deoxy-4-o-methylsappanol 13846679 COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O 2 TCMID_I_5194 itcm_i_39893 39894 deoxymorellin 635828 CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C 1 TCMID_I_5195 itcm_i_39894 39895 deoxynupharidine 442525 C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C 1 TCMID_I_5198 itcm_i_39895 39896 1-deoxy-d-ribitol 270738 CC(C(C(CO)O)O)O CC(C(C(CO)O)O)O 0 TCMID_I_5206 itcm_i_39896 39897 3-deoxysappanone b 15703606 C1C(C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O C1C(C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O 2 TCMID_I_5211 itcm_i_39897 39898 deoxytrillenoside a 101756010 C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O 0 TCMID_I_5216 itcm_i_39898 39899 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10031836 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 3 TCMID_I_5225 itcm_i_39902 39903 derriscanoside a 91666352 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O)O 3 TCMID_I_5226 itcm_i_39903 39904 derrisisoflavone a 10070758 CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)OC)CC=C(C)C)O)C CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)OC)CC=C(C)C)O)C 3 TCMID_I_5228 itcm_i_39904 39905 derrisisoflavone c 10094562 CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)CC(O2)C(C)(C)O)C CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)CC(O2)C(C)(C)O)C 3 TCMID_I_5230 itcm_i_39905 39906 desacetyluvaricin 127149 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O 0 TCMID_I_5239 itcm_i_39906 39907 descurainolide a 101357989 COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)OC2 COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)OC2 1 TCMID_I_5245 itcm_i_39907 39908 desmethylxanthohumol 6443339 CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C 2 TCMID_I_5260 itcm_i_39908 39909 desmosflavone 369598 CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=CC=C3)O CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=CC=C3)O 3 TCMID_I_5269 itcm_i_39909 39910 desoxycordifoline 21577866 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_5271 itcm_i_39910 39911 3,12-diacetyl-8-benzoylingol 101177388 C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C\[C@@]2([C@H]1OC(=O)C)O3)/C)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C\[C@@]2([C@H]1OC(=O)C)O3)/C)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C 1 TCMID_I_5324 itcm_i_39911 39912 diatoxanthin 6440986 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C 0 TCMID_I_5376 itcm_i_39912 39913 2,6-dibutyl-p-cresol 11117575 CCCCC1=CC(=CC(=C1O)CCCC)C CCCCC1=CC(=CC(=C1O)CCCC)C 1 TCMID_I_5401 itcm_i_39913 39914 dicliripariside a 101211778 C/C/1=C\CCC(O[C@H]2OC([C@@H]([C@H]([C@H]2O)O)O)COC(=O)/C(=C/CCC(O[C@H]3OC([C@H]([C@H]([C@@H]3O)O)O)COC1=O)(C=C)C)/C)(C=C)C 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C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 0 TCMID_I_5523 itcm_i_39918 39919 digitoxin 441207 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O 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(+)-dihydroisorhamnetin 56658060 COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_5651 itcm_i_39934 39935 dihydromethysticin 88308 COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3 COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3 1 TCMID_I_5676 itcm_i_39935 39936 dihydrorobinetin 20399 C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O 2 TCMID_I_5701 itcm_i_39936 39937 22-dihydrostigmast-4-en-3,6-dione 129716106 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)C4[C@]3(CCC(=O)C4)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)C4[C@]3(CCC(=O)C4)C)C)C(C)C 0 TCMID_I_5719 itcm_i_39937 39938 1'',2''-dihydroxanthohumol c 11046840 CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)OC)O)C CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)OC)O)C 2 TCMID_I_5742 itcm_i_39938 39939 3',4-dihydroxy-3,5'-dimethoxystilbene 85446349 COC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC COC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC 2 TCMID_I_5838 itcm_i_39939 39940 1,6-dihydroxy-7,8-dimethoxyxanthone 14630572 COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)OC COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)OC 3 TCMID_I_5843 itcm_i_39940 39941 3,6-dihydroxy-1,7-dimethoxyxanthone 101010505 COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)OC)O 3 TCMID_I_5845 itcm_i_39941 39942 1,5-dihydroxy-2-isoprenyl-3-methoxyxanthone 129716102 CC(=C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)OC CC(=C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)OC 3 TCMID_I_5924 itcm_i_39942 39943 1,7-dihydroxy-2-isoprenyl-3-methoxyxanthone 129716110 CC(=C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)OC CC(=C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)OC 3 TCMID_I_5925 itcm_i_39943 39944 1,8-dihydroxy-5-methoxy-3-methylxanthone 54314317 CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)OC)O CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)OC)O 3 TCMID_I_5992 itcm_i_39944 39945 (2s)-2',4'-dihydroxy-7-methoxy-8-prenylflavan 10132047 CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)OC)C CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)OC)C 2 TCMID_I_6000 itcm_i_39945 39946 1,6-dihydroxy-7-methoxyxanthone 85728427 COC1=C(C=C2C(=C1)C(=O)C3=C(C=CC=C3O2)O)O COC1=C(C=C2C(=C1)C(=O)C3=C(C=CC=C3O2)O)O 3 TCMID_I_6009 itcm_i_39946 39947 1,8-dihydroxy-2-methylanthraquinone 11253808 CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O 2 TCMID_I_6016 itcm_i_39947 39948 dihydroxypicrotoxinin 100966722 C[C@@]12[C@H]3[C@@H]4[C@@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(CO)O C[C@@]12[C@H]3[C@@H]4[C@@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(CO)O 0 TCMID_I_6096 itcm_i_39948 39949 (2s)-7,4'-dihydroxy-3'-prenylflavan 21596128 CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C 2 TCMID_I_6101 itcm_i_39949 39950 3,3'-diiodothyronine 65559 C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I 2 TCMID_I_6185 itcm_i_39950 39951 diiodotyrosine 9305 C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N 1 TCMID_I_6186 itcm_i_39951 39952 6,6'-dimethoxygossypol 375713 CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O 4 TCMID_I_6231 itcm_i_39952 39953 5,7-dimethoxy-3-(4-methoxybenzyl)chroman-4-one 404573 COC1=CC=C(C=C1)CC2COC3=C(C2=O)C(=CC(=C3)OC)OC COC1=CC=C(C=C1)CC2COC3=C(C2=O)C(=CC(=C3)OC)OC 2 TCMID_I_6255 itcm_i_39953 39954 5,6-dimethoxy-n-methylphthalimide 3451419 CN1C(=O)C2=C(C1=O)C(=C(C=C2)OC)OC CN1C(=O)C2=C(C1=O)C(=C(C=C2)OC)OC 1 TCMID_I_6267 itcm_i_39954 39955 3,9-dimethoxypterocarpan 101795 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC 2 TCMID_I_6289 | TCMID_I_31115 itcm_i_39955 39956 (e)-3,4'-dimethoxystilbene 14954814 COC1=CC=C(C=C1)/C=C/C2=CC(=CC=C2)OC COC1=CC=C(C=C1)/C=C/C2=CC(=CC=C2)OC 2 TCMID_I_6291 itcm_i_39956 39957 3,5-dimethyl-8-hydroxy-7-methoxy-3,4-dihydroisocoumarin 11790777 CC1CC2=C(C(=C(C=C2C)OC)O)C(=O)O1 CC1CC2=C(C(=C(C=C2C)OC)O)C(=O)O1 1 TCMID_I_6360 itcm_i_39957 39958 o-[3-(2,2-dimethyl-3-oxo-2h-furan-5-yl)-3-hydroxybutyl]bergaptol 12997757 CC1(C(=O)C=C(O1)C(C)(CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)O)C CC1(C(=O)C=C(O1)C(C)(CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)O)C 3 TCMID_I_6388 itcm_i_39958 39959 7,7''-di-o-methyltetrahydrohinokiflavone 15886440 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC)O COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC)O 4 TCMID_I_6410 itcm_i_39959 39960 diospongin a 11652299 C1[C@@H](C[C@H](O[C@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O C1[C@@H](C[C@H](O[C@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O 2 TCMID_I_6455 itcm_i_39960 39961 diospyrin 308140 CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O 2 TCMID_I_6458 itcm_i_39961 39962 trans-diptoindonesin b 641676 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C/C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C/C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O 6 TCMID_I_6503 itcm_i_39962 39963 dithiocyclopentene 15897860 C1CC(=C(C1)S)S C1CC(=C(C1)S)S 0 TCMID_I_6523 itcm_i_39963 39964 divaricoside 120704 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O 0 TCMID_I_6529 itcm_i_39964 39965 dolichodial 442422 C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O 0 TCMID_I_6549 itcm_i_39965 39966 domesticine 164611 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC 2 TCMID_I_6551 itcm_i_39966 39967 dongnoside b 192451 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_6553 itcm_i_39967 39968 dorsmanin e 10812253 CC1(CCC2=C(O1)C3=C(C4=C2OC(CC4=O)C5=CC(=C(C=C5)O)O)OC(CC3)(C)C)C CC1(CCC2=C(O1)C3=C(C4=C2OC(CC4=O)C5=CC(=C(C=C5)O)O)OC(CC3)(C)C)C 2 TCMID_I_6564 itcm_i_39968 39969 dracunculifoside i 11028618 CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O 2 TCMID_I_6587 itcm_i_39969 39970 dracunculifoside n 101165804 COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_6592 itcm_i_39970 39971 dracunculifoside o 101165805 C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O 2 TCMID_I_6593 itcm_i_39971 39972 dracunculifoside p 101165806 CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_6594 itcm_i_39972 39973 dracunculifoside q 101165807 CCC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O CCC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 TCMID_I_6595 itcm_i_39973 39974 drevogenin i 130414 CC(CC(=O)O)C[C@]1(C[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CCC2([C@@]4([C@]1([C@](CC4)(C(C)(CC(C)CC(=O)O)O)O)C)O)O)O)C)O CC(CC(=O)O)C[C@]1(C[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CCC2([C@@]4([C@]1([C@](CC4)(C(C)(CC(C)CC(=O)O)O)O)C)O)O)O)C)O 0 TCMID_I_6601 itcm_i_39974 39975 drummondol 6440575 CC(/C=C/C1(C2(CC(=O)CC1(OC2)C)C)O)O CC(/C=C/C1(C2(CC(=O)CC1(OC2)C)C)O)O 0 TCMID_I_6606 itcm_i_39975 39976 drupacine 21586622 CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6 CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6 1 TCMID_I_6607 itcm_i_39976 39977 drymaritin 11687449 COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4 COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4 4 TCMID_I_6608 itcm_i_39977 39978 drypearmoracein b 135404238 C1C2=CC=CC=C2CC3=C1C(=O)C(=C(C3=O)O)O C1C2=CC=CC=C2CC3=C1C(=O)C(=C(C3=O)O)O 1 TCMID_I_6613 itcm_i_39978 39979 drypemolundein a 10355146 CC1=COC2=C1C=C3C(=C2)C=CC(OC3=O)C(C)O CC1=COC2=C1C=C3C(=C2)C=CC(OC3=O)C(C)O 2 TCMID_I_6614 itcm_i_39979 39980 dunnia acid a 10958642 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)CC(=O)O)CC(=C2C)C(=O)O)C C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(C)CC(=O)O)CC(=C2C)C(=O)O)C 0 TCMID_I_6636 itcm_i_39980 39981 dunnisinoside 102237316 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23[C@@H]([C@H](C(=O)O3)CC4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23[C@@H]([C@H](C(=O)O3)CC4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 TCMID_I_6639 itcm_i_39981 39982 dymacrin a 15894661 C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C)[C@@H](C(=O)C=C(C)C)O C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)C)C)[C@@H](C(=O)C=C(C)C)O 0 TCMID_I_6644 itcm_i_39982 39983 dymacrin i 15894668 C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C 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CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4O)C(=C)[C@H]5O)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4O)C(=C)[C@H]5O)(OC3)O)O)O)C 0 TCMID_I_6807 itcm_i_40013 40014 entadamide c 10241346 CS(=O)/C=C/C(=O)NCCO CS(=O)/C=C/C(=O)NCCO 0 TCMID_I_6809 itcm_i_40014 40015 enterolactone 123917 C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O 2 TCMID_I_6811 itcm_i_40015 40016 6-epi-8-o-acetylharpagide 494583 CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C 0 TCMID_I_6817 itcm_i_40016 40017 6-epiangustifolin 636522 C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O 0 TCMID_I_6825 itcm_i_40017 40018 epiaschantin 10408679 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 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CO[C@@H]1C[C@H](OC2=C1C(=O)[C@H]([C@@]3(C2(C4=C(C(=C5C(=C4O3)[C@@H](C[C@H](O5)C6=CC=CC=C6)O)OC)OC)OC)OC)OC)C7=CC=CC=C7 CO[C@@H]1C[C@H](OC2=C1C(=O)[C@H]([C@@]3(C2(C4=C(C(=C5C(=C4O3)[C@@H](C[C@H](O5)C6=CC=CC=C6)O)OC)OC)OC)OC)OC)C7=CC=CC=C7 3 TCMID_I_6870 itcm_i_40022 40023 6''-epi-calyflorenone c 101727396 CO[C@@H]1C(=O)C2=C(C3([C@@]1(OC4=C5[C@@H](C[C@H](OC5=C(C(=C43)OC)OC)C6=CC=CC=C6)O)OC)OC)O[C@@H](C[C@H]2O)C7=CC=CC=C7 CO[C@@H]1C(=O)C2=C(C3([C@@]1(OC4=C5[C@@H](C[C@H](OC5=C(C(=C43)OC)OC)C6=CC=CC=C6)O)OC)OC)O[C@@H](C[C@H]2O)C7=CC=CC=C7 3 TCMID_I_6871 itcm_i_40023 40024 12-epi-11-dehydroklaineanone 10992082 C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C(=O)[C@H]1O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C(=O)[C@H]1O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C 0 TCMID_I_6887 itcm_i_40024 40025 epi-eriocalyxin a 146157825 CC1C2CCC3[C@@](C2)(C1=O)C(=O)OC[C@@]34C(C(C=CC4=O)(C)C)C=O CC1C2CCC3[C@@](C2)(C1=O)C(=O)OC[C@@]34C(C(C=CC4=O)(C)C)C=O 0 TCMID_I_6907 itcm_i_40025 40026 10-epieupatoroxin 5281463 C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O 0 TCMID_I_6912 itcm_i_40026 40027 6-epiforesticine 101228826 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC 0 TCMID_I_6914 itcm_i_40027 40028 epigeoside 131795 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 2 TCMID_I_6924 itcm_i_40028 40029 11-epi-21-hydroxytoocilide 101243071 CC(=O)O[C@@H]1[C@@H](C([C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=CC(=O)OC4O)(C)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C([C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=CC(=O)OC4O)(C)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C 0 TCMID_I_6934 itcm_i_40029 40030 11-epi-23-hydroxytoocilide 101243072 CC(=O)O[C@@H]1[C@@H](C([C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=CC(OC4=O)O)(C)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C([C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=CC(OC4=O)O)(C)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C 0 TCMID_I_6935 itcm_i_40030 40031 22-epimolvizarin 10326164 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O 0 TCMID_I_6971 itcm_i_40031 40032 epipachysamine b 70688998 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C 1 TCMID_I_6990 itcm_i_40032 40033 epipachysamine e 10048235 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C)C)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C)C)C)C)N(C)C 0 TCMID_I_6993 itcm_i_40033 40034 epipachysandrine a 71367060 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C 1 TCMID_I_6995 itcm_i_40034 40035 7-epiphlomiol 24721557 C[C@@]1([C@@H]([C@H]([C@]2([C@@]1([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O C[C@@]1([C@@H]([C@H]([C@]2([C@@]1([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O 0 TCMID_I_6996 itcm_i_40035 40036 epiquinine 10448938 COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O 2 TCMID_I_7003 itcm_i_40036 40037 16-episarpagine 6438931 C/C=C\1/CN2[C@H]3CC1C([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO C/C=C\1/CN2[C@H]3CC1C([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO 2 TCMID_I_7011 itcm_i_40037 40038 epi-sarsasapogenin 12304430 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 0 TCMID_I_7012 itcm_i_40038 40039 epismilagenin 99512 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 0 TCMID_I_7021 itcm_i_40039 40040 epitulipinolide diepoxide 3492908 CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C CC(=O)OC1CC2(C(O2)CCC3(C(O3)C4C1C(=C)C(=O)O4)C)C 0 TCMID_I_7030 itcm_i_40040 40041 5-epi-vibsanin c 10319743 CC(=CCC[C@]1(CC=C(C(=O)[C@@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C CC(=CCC[C@]1(CC=C(C(=O)[C@@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C 0 TCMID_I_7032 itcm_i_40041 40042 5-epi-vibsanin e 44185775 CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C 0 TCMID_I_7033 itcm_i_40042 40043 epiwilsonine 296193 CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC 1 TCMID_I_7040 itcm_i_40043 40044 epoxycyperene 12308850 CC1CCC2CC34C1(C2(C)C)CCC3(O4)C CC1CCC2CC34C1(C2(C)C)CCC3(O4)C 0 TCMID_I_7063 itcm_i_40044 40045 6,9-epoxy-ergosta-7,22-dien-3-ol 129715745 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34C2=CC(O3)C5[C@@]4(CCC(C5)O)C)C C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34C2=CC(O3)C5[C@@]4(CCC(C5)O)C)C 0 TCMID_I_7092 itcm_i_40045 40046 (+)-6,11-epoxy-eudesmane 91751068 CC1CCCC2(C1C3COC(C3CC2)(C)C)C CC1CCCC2(C1C3COC(C3CC2)(C)C)C 0 TCMID_I_7094 itcm_i_40046 40047 1,4-epoxy-16-hydroxyheneicos-1,3,12,14-tetraene 56634190 CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O CCCCCC(C=CC=CCCCCCCCC1=CC=CO1)O 1 TCMID_I_7117 itcm_i_40047 40048 2',3'-epoxyisocapnolactone 637381 C[C@@]1([C@@H](O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C[C@@H]4CC(=C)C(=O)O4 C[C@@]1([C@@H](O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C[C@@H]4CC(=C)C(=O)O4 2 TCMID_I_7148 itcm_i_40048 40049 (+)-6,11-epoxy-isodaucane 91751069 C[C@@H]1CCC[C@@]2(CC[C@@H]3C2C1OC3(C)C)C C[C@@H]1CCC[C@@]2(CC[C@@H]3C2C1OC3(C)C)C 0 TCMID_I_7149 itcm_i_40049 40050 2,3-epoxyjuanislamin 100044 CC1CC2C(C(C(C(C(=O)C3C1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 CC1CC2C(C(C(C(C(=O)C3C1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_7152 itcm_i_40050 40051 20s,21-epoxyresibufogenin 10453620 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@@]67C=CC(=O)O[C@@H]6O7)C)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4[C@@]67C=CC(=O)O[C@@H]6O7)C)O 0 TCMID_I_7192 itcm_i_40051 40052 15,16-epoxy-5,10-seco-clerodan-1(10),2,4,13(16),14-pentaen-18,19-olide 101210628 C[C@@H]1CCC2=C(/C=C\C=C/[C@@]1(C)CCC3=COC=C3)C(=O)OC2 C[C@@H]1CCC2=C(/C=C\C=C/[C@@]1(C)CCC3=COC=C3)C(=O)OC2 1 TCMID_I_7198 itcm_i_40052 40053 epoxyshikoccin 494333 CC(=O)OC1CCC2(C(C1(C)C)CC(C34C(O3)C(CCC2=O)C(=C)C4=O)O)C CC(=O)OC1CCC2(C(C1(C)C)CC(C34C(O3)C(CCC2=O)C(=C)C4=O)O)C 0 TCMID_I_7200 itcm_i_40053 40054 epoxysuberosin 101119215 CC1([C@@H](O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C CC1([C@@H](O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C 2 TCMID_I_7202 itcm_i_40054 40055 equisetin 54684703 C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C 0 TCMID_I_7220 itcm_i_40055 40056 erectquione c 5317158 CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]([C@@H]2C3)C(C)(C)O)C)CC=C(C)C CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]([C@@H]2C3)C(C)(C)O)C)CC=C(C)C 0 TCMID_I_7224 itcm_i_40056 40057 eremophilenolide 442210 C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@H]3C2)C)C 0 TCMID_I_7229 itcm_i_40057 40058 ergocornine 73453 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7231 itcm_i_40058 40059 ergocorninine 10007994 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7232 itcm_i_40059 40060 ergocryptine 134551 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7235 itcm_i_40060 40061 ergolide 185786 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2 0 TCMID_I_7238 itcm_i_40061 40062 ergometrine 443884 C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C 2 TCMID_I_7239 itcm_i_40062 40063 ergometrinine 5486180 C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C 2 TCMID_I_7240 itcm_i_40063 40064 ergosine 105137 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O 2 TCMID_I_7242 itcm_i_40064 40065 ergost-7-en-3-one 12043444 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C 0 TCMID_I_7248 itcm_i_40065 40066 ergotamine 8223 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 TCMID_I_7251 itcm_i_40066 40067 eriodictyol-7-glucoside 134693055 C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O 2 TCMID_I_7284 itcm_i_40067 40068 erioflorin 5382553 C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_7285 itcm_i_40068 40069 ervadivaricatine b 183141 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC 4 TCMID_I_7292 itcm_i_40069 40070 ervahanine a 101254412 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)C(=O)OC CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)C(=O)OC 4 TCMID_I_7293 itcm_i_40070 40071 erychroside 120756 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O 0 TCMID_I_7295 itcm_i_40071 40072 erypoegin h 9973411 CC(=CCC1=C(C=CC2=C1OC3=C2COC4=C3C=CC(=C4)O)O)C CC(=CCC1=C(C=CC2=C1OC3=C2COC4=C3C=CC(=C4)O)O)C 3 TCMID_I_7313 itcm_i_40072 40073 erypoegin i 11760422 CC(C)C(=O)CC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC CC(C)C(=O)CC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC 2 TCMID_I_7314 itcm_i_40073 40074 erysenegalensein o 15479577 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)CC(C(O2)(C)C)O)C CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)CC(C(O2)(C)C)O)C 3 TCMID_I_7318 itcm_i_40074 40075 erysimosol 25438 CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O 0 TCMID_I_7320 itcm_i_40075 40076 erysoline 21679845 COC1=C(C=C2C(=C1)CCN3[C@]24C[C@H](C=CC4=CC3)O)O COC1=C(C=C2C(=C1)CCN3[C@]24C[C@H](C=CC4=CC3)O)O 1 TCMID_I_7322 itcm_i_40076 40077 erysopine 21679844 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1 CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1 1 TCMID_I_7324 itcm_i_40077 40078 erysothiopine 131750988 COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1 COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1 1 TCMID_I_7325 itcm_i_40078 40079 erythrophlamine 72941436 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)O)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)O)C 0 TCMID_I_7341 itcm_i_40079 40080 erythrozeylanine a 15450039 CC(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2C)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC CC(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2C)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC 1 TCMID_I_7346 itcm_i_40080 40081 escin iiia 101997987 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C 0 TCMID_I_7361 itcm_i_40081 40082 esculentoside d 92131314 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_7370 itcm_i_40082 40083 esculeoside a 10887728 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C 0 TCMID_I_7375 itcm_i_40083 40084 eseridine 65719 C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C 1 TCMID_I_7379 itcm_i_40084 40085 eserine 5983 C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C 1 TCMID_I_7380 | TCMID_I_31803 itcm_i_40085 40086 ethanolamine 700 C(CO)N C(CO)N 0 TCMID_I_7389 MOL010823 itcm_i_40086 40087 16-ethoxystrychnine 200053 CCO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76 CCO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76 1 TCMID_I_7416 itcm_i_40087 40088 ethylamine 6341 CCN CCN 0 TCMID_I_7419 MOL008891 itcm_i_40088 40089 ethylheptadecanoate 137705627 CCCCCCCCCCCCCCCC(CC)C(=O)[O-] CCCCCCCCCCCCCCCC(CC)C(=O)[O-] 0 TCMID_I_7443 itcm_i_40089 40090 trans-3-ethylidene-2-pyrrolidinone 20088381 C/C=C/1\CCNC1=O C/C=C/1\CCNC1=O 0 TCMID_I_7450 itcm_i_40090 40091 ethyl-p-methoxycinmate 3032313 C=C[C@@H]1CNC(=S)O1 C=C[C@@H]1CNC(=S)O1 0 TCMID_I_7473 MOL001811 itcm_i_40091 40092 (+)-eudesma-5,7(11)-diene 32531-56-9 6428860 CC1CCCC2(C1=CC(=C(C)C)CC2)C CC1CCCC2(C1=CC(=C(C)C)CC2)C 0 SMIT00641 TCMID_I_7490 itcm_i_40092 40093 (+)-eudesma-3,7(11)-dien-8-one 14109426 CC1=CCCC2(C1CC(=C(C)C)C(=O)C2)C CC1=CCCC2(C1CC(=C(C)C)C(=O)C2)C 0 TCMID_I_7495 itcm_i_40093 40094 (+)-eudesma-3,11-dien-8-one 14632991 CC1=CCCC2(C1CC(C(=O)C2)C(=C)C)C CC1=CCCC2(C1CC(C(=O)C2)C(=C)C)C 0 TCMID_I_7496 itcm_i_40094 40095 eudesma-2,4,11-triene 73015594 CC1=C2CC(CCC2(CC=C1)C)C(=C)C CC1=C2CC(CCC2(CC=C1)C)C(=C)C 0 TCMID_I_7497 itcm_i_40095 40096 eudesm-4(15)-en-7-ol 91747873 CC(C)C1(CC[C@@]2(CCCC(=C)C2C1)C)O CC(C)C1(CC[C@@]2(CCCC(=C)C2C1)C)O 0 TCMID_I_7510 itcm_i_40096 40097 euglobal ia1 3530567 CC(C)CC1C2CC(C=CC2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C CC(C)CC1C2CC(C=CC2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C 1 TCMID_I_7526 itcm_i_40097 40098 euglobal iii 15730294 C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C 1 TCMID_I_7530 itcm_i_40098 40099 euglobal v 5317276 CC1CCC2C(C2(C)C)C3C14CCC3(C(C5=C(C(=C(C(=C5O4)C=O)O)C=O)O)CC(C)C)C CC1CCC2C(C2(C)C)C3C14CCC3(C(C5=C(C(=C(C(=C5O4)C=O)O)C=O)O)CC(C)C)C 1 TCMID_I_7531 | TCMID_I_25736 itcm_i_40099 40100 eukovoside 102158748 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O 2 TCMID_I_7532 itcm_i_40100 40101 euonymine 477607 C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_7533 itcm_i_40101 40102 euonymoside a 101663057 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 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C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O 2 TCMID_I_7731 itcm_i_40135 40136 fastigilin c 442242 C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C 0 TCMID_I_7739 itcm_i_40136 40137 fb1 3431 CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O 0 TCMID_I_7741 itcm_i_40137 40138 ferulenol 54679300 CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2OC1=O)O)/C)/C)C CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2OC1=O)O)/C)/C)C 2 TCMID_I_7766 itcm_i_40138 40139 n-trans-feruloyl-4'-o-methyldopamine 14412557 COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O 2 TCMID_I_7777 itcm_i_40139 40140 ferutinin 354654 CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C 1 TCMID_I_7791 itcm_i_40140 40141 filicel 101596938 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC=C5C=O)C)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC=C5C=O)C)C)C)C)C 0 TCMID_I_7794 itcm_i_40141 40142 flavidusin a 15381689 C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C(CO)O C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C(CO)O 0 TCMID_I_7811 itcm_i_40142 40143 flavin mononucleotide 643976 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O 1 TCMID_I_7815 itcm_i_40143 40144 flavumone a 12096478 C1=CC(=CC=C1/C=C/C(=O)C2=C3C(=C(C(=C2O)O)O)C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C3C(=C(C(=C2O)O)O)C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O 5 TCMID_I_7821 itcm_i_40144 40145 flavumone b 101251736 C1C(OC2=C(C1=O)C3=C(C=C2)C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)C6=CC=C(C=C6)O C1C(OC2=C(C1=O)C3=C(C=C2)C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5)O)O)C6=CC=C(C=C6)O 5 TCMID_I_7822 itcm_i_40145 40146 flexicaulin a 366919 CC(=O)OCC12CCCC([C@H]1CC([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C CC(=O)OCC12CCCC([C@H]1CC([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C 0 TCMID_I_7827 itcm_i_40146 40147 floranol 21599890 CC(=CCC1=C(C(=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3O)O)OC)O)C CC(=CCC1=C(C(=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3O)O)OC)O)C 2 TCMID_I_7830 itcm_i_40147 40148 floridiolide a 101321350 C[C@H]1CC[C@@]2([C@H]([C@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C C[C@H]1CC[C@@]2([C@H]([C@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C 0 TCMID_I_7834 itcm_i_40148 40149 fluorocarpamine 101688177 C/C=C/1\C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](N3C5=CC=CC=C5C4=O)C(=O)OC C/C=C/1\C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](N3C5=CC=CC=C5C4=O)C(=O)OC 1 TCMID_I_7838 itcm_i_40149 40150 flustramine b 130549 CC(=CC[C@]12CCN([C@H]1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C CC(=CC[C@]12CCN([C@H]1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C 1 TCMID_I_7843 itcm_i_40150 40151 foliamenthin 76967939 C/C(=C\CO)/CC/C=C(\C)/C(=O)OC1C[C@H]2[C@H](C(OC=C2C(=O)O1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C=C C/C(=C\CO)/CC/C=C(\C)/C(=O)OC1C[C@H]2[C@H](C(OC=C2C(=O)O1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C=C 0 TCMID_I_7850 itcm_i_40151 40152 fomitopsin a 101763180 C[C@H](CC(=O)C(=C)C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)O)C)C C[C@H](CC(=O)C(=C)C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)O)C)C 0 TCMID_I_7862 itcm_i_40152 40153 formaldehyde 712 C=O C=O 0 TCMID_I_7880 itcm_i_40153 40154 formosadimer a 11563385 CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC)C(C)C)O CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC)C(C)C)O 2 TCMID_I_7885 itcm_i_40154 40155 n-formylcytisine 179619 C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O 1 TCMID_I_7899 itcm_i_40155 40156 3-formyl-6-methoxycarbazole 5278452 COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)C=O COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)C=O 3 TCMID_I_7906 itcm_i_40156 40157 forrestin a 91884971 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@H]1[C@]4([C@H](C[C@@H](C([C@@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@H]1[C@]4([C@H](C[C@@H](C([C@@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C 0 TCMID_I_7914 itcm_i_40157 40158 fortuneine 124356362 CO[C@H]1C[C@@]23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1 CO[C@H]1C[C@@]23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1 1 TCMID_I_7928 itcm_i_40158 40159 foveolin b 100927655 C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C 0 TCMID_I_7931 itcm_i_40159 40160 frameroside 12047161 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H]([C@H]3CC[C@@H]([C@H]3C(=O)O)C)C(=O)O C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H]([C@H]3CC[C@@H]([C@H]3C(=O)O)C)C(=O)O 0 TCMID_I_7933 itcm_i_40160 40161 frangulanine 5281587 CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C 1 TCMID_I_7937 itcm_i_40161 40162 frangulin a 196979 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O 2 TCMID_I_7938 itcm_i_40162 40163 fraxamoside 5323574 C/C=C/1\[C@@H]2CC(=O)OC[C@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O C/C=C/1\[C@@H]2CC(=O)OC[C@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O 1 TCMID_I_7940 itcm_i_40163 40164 fritillebin a 101682666 CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)C CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)C 0 TCMID_I_7960 itcm_i_40164 40165 fritillebin b 101682667 CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CC[C@H](C8(C)C)OC(=O)C)C)O)C CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CC[C@H](C8(C)C)OC(=O)C)C)O)C 0 TCMID_I_7961 itcm_i_40165 40166 l-fucitol 445724 C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O 0 TCMID_I_7974 itcm_i_40166 40167 fukanefuromarin e 10476563 C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\C)/CC4=CC(=CO4)C C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\C)/CC4=CC(=CO4)C 3 TCMID_I_7981 itcm_i_40167 40168 s-fukinolide 12299953 CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC 0 TCMID_I_7987 itcm_i_40168 40169 fukinolide 101289733 C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C 0 TCMID_I_7988 itcm_i_40169 40170 fukinone 5317414 C[C@H]1CCC[C@H]2[C@@]1(CC(=C(C)C)C(=O)C2)C C[C@H]1CCC[C@H]2[C@@]1(CC(=C(C)C)C(=O)C2)C 0 TCMID_I_7989 itcm_i_40170 40171 fukugiside 101973939 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 5 TCMID_I_7990 itcm_i_40171 40172 fukujusonorone 101306708 CC(=O)[C@H]1CCC2=C1C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C CC(=O)[C@H]1CCC2=C1C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C 0 TCMID_I_7992 itcm_i_40172 40173 fumaricacid 723 C(=CC(=O)O)C(=O)O C(=CC(=O)O)C(=O)O 0 TCMID_I_7995 itcm_i_40173 40174 fumotoshidin a 192228 C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)C1)[C@H](CO)O C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)C1)[C@H](CO)O 0 TCMID_I_7998 itcm_i_40174 40175 fungisterol 5283646 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 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TCMID_I_8590 itcm_i_40239 40240 glucoconvallasaponin b 15560211 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6O)OC7C(C(C(C(O7)CO)O)O)O)O)C)OC8C(C(C(CO8)O)O)O)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(CC(C6O)OC7C(C(C(C(O7)CO)O)O)O)O)C)OC8C(C(C(CO8)O)O)O)C)C)OC1 0 TCMID_I_8592 itcm_i_40240 40241 glucoerucin 656539 CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_8594 itcm_i_40241 40242 glucosamine 439213 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O 0 TCMID_I_8752 | TCMID_I_26739 itcm_i_40242 40243 p-glucosyloxymandelonitrile 441465 C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 TCMID_I_8755 itcm_i_40243 40244 glucotropaeolin 656498 C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 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CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 TCMID_I_8846 itcm_i_40250 40251 glyfoline 5480208 CN1C2=C(C=CC(=C2OC)O)C(=O)C3=C1C(=C(C(=C3O)OC)OC)OC CN1C2=C(C=CC(=C2OC)O)C(=O)C3=C1C(=C(C(=C3O)OC)OC)OC 3 TCMID_I_8847 itcm_i_40251 40252 glypentoside a 101396968 COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O 2 TCMID_I_8850 itcm_i_40252 40253 glyyunnprosapogenin d 3083297 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C 0 TCMID_I_8855 itcm_i_40253 40254 glyyunnsapogenin a 118796407 C[C@]1(CC[C@]2([C@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O C[C@]1(CC[C@]2([C@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O 0 TCMID_I_8856 itcm_i_40254 40255 glyyunnsapogenin b 131346 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C 0 TCMID_I_8857 itcm_i_40255 40256 glyyunnsapogenin f 3083298 C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O 0 TCMID_I_8860 itcm_i_40256 40257 gnemonol a 73156136 C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O 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itcm_i_40260 40261 gnetuhainin c 101006888 C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@H](C4=C2C(=CC(=C4)O)O)C5=C3C=C(C=C5O)O)C6=C(C=C(C=C6)O)O)O C1=CC(=CC=C1[C@H]2[C@@H]3[C@H]([C@H](C4=C2C(=CC(=C4)O)O)C5=C3C=C(C=C5O)O)C6=C(C=C(C=C6)O)O)O 4 TCMID_I_8882 itcm_i_40261 40262 gnetuhainin i 102013515 COC1=C(C=CC(=C1)[C@H]([C@H]2[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O COC1=C(C=CC(=C1)[C@H]([C@H]2[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O 4 TCMID_I_8886 itcm_i_40262 40263 gnetuhainin j 102013516 COC1=C(C=CC(=C1)/C=C\2/[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O COC1=C(C=CC(=C1)/C=C\2/[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8887 itcm_i_40263 40264 gnetulin 56673069 COC1=C(C=CC(=C1)/C=C/2\[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O COC1=C(C=CC(=C1)/C=C/2\[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8891 itcm_i_40264 40265 gnetumontanin a 138112693 C1=CC(=C(C=C1O)O)C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O C1=CC(=C(C=C1O)O)C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O 4 TCMID_I_8892 itcm_i_40265 40266 gnetumontanin b 131676041 C1=CC(=CC=C1/C=C/C2=CC(=C3[C@H]([C@@H](OC3=C2)C4=C5C(=C(C=C4)O)[C@H]([C@@H](O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=C3[C@H]([C@@H](OC3=C2)C4=C5C(=C(C=C4)O)[C@H]([C@@H](O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC(=CC(=C8)O)O)O)O 6 TCMID_I_8893 itcm_i_40266 40267 gnoscopine 4544 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 TCMID_I_8901 itcm_i_40267 40268 gomaline 4485535 CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C 2 TCMID_I_8904 itcm_i_40268 40269 gomphrenin iii 101105498 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H](N(C4=C3)/C=C/C5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)C(=O)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H](N(C4=C3)/C=C/C5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)C(=O)O)O)O)O)O)O 2 TCMID_I_8928 itcm_i_40269 40270 gomphrenin v 6325294 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O 2 TCMID_I_8929 itcm_i_40270 40271 goniolactone a 102373962 C1C=CC(=O)O[C@H]1[C@H]([C@@H](C2=CC=CC=C2)O[C@H]3[C@H]4[C@H](C=CC(=O)O4)O[C@@H]3C5=CC=CC=C5)O C1C=CC(=O)O[C@H]1[C@H]([C@@H](C2=CC=CC=C2)O[C@H]3[C@H]4[C@H](C=CC(=O)O4)O[C@@H]3C5=CC=CC=C5)O 2 TCMID_I_8938 itcm_i_40271 40272 goniolactone c 10939646 C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C=C(C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)O)O)O C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C=C(C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)O)O)O 3 TCMID_I_8940 itcm_i_40272 40273 goniothalamin 6440856 C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2 C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2 1 TCMID_I_8946 itcm_i_40273 40274 gossypin 5281621 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 TCMID_I_8964 itcm_i_40274 40275 grandiamide a 102005037 C/C=C(\C)/C(=O)NCCCCNC(=O)[C@@H]1[C@H]([C@]2([C@@H]([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C(=O)OC)C4=CC=C(C=C4)OC)C5=CC=CC=C5 C/C=C(\C)/C(=O)NCCCCNC(=O)[C@@H]1[C@H]([C@]2([C@@H]([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C(=O)OC)C4=CC=C(C=C4)OC)C5=CC=CC=C5 3 TCMID_I_8973 itcm_i_40275 40276 grandiamide c 10358401 CC(C(=C)C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1)O CC(C(=C)C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1)O 1 TCMID_I_8975 itcm_i_40276 40277 graveobioside a 101248035 C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O 3 TCMID_I_8989 itcm_i_40277 40278 graveolinine 11044132 COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4 COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4 3 TCMID_I_8991 itcm_i_40278 40279 grevillol 174862 CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 TCMID_I_8996 itcm_i_40279 40280 grevirobstol a 101023288 C1=C(C=C(C=C1O)O)CCCCCC/C=C/C/C=C/CCCCCC2=CC(=CC(=C2)O)O C1=C(C=C(C=C1O)O)CCCCCC/C=C/C/C=C/CCCCCC2=CC(=CC(=C2)O)O 2 TCMID_I_8997 itcm_i_40280 40281 griffonianone a 12972367 C/C(=C\COC1=CC2=C(C=C1)C(=O)C3(C(O2)COC4=CC(=C(C=C43)OC)OC)O)/C/C=C/C(C)(C)O C/C(=C\COC1=CC2=C(C=C1)C(=O)C3(C(O2)COC4=CC(=C(C=C43)OC)OC)O)/C/C=C/C(C)(C)O 2 TCMID_I_9006 itcm_i_40281 40282 grossamide 101262727 COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O 4 TCMID_I_9012 itcm_i_40282 40283 grossamide k 101204054 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)NCCC4=CC=C(C=C4)O COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)NCCC4=CC=C(C=C4)O 3 TCMID_I_9013 itcm_i_40283 40284 guan-fu base g 85096678 CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C 0 TCMID_I_9046 itcm_i_40284 40285 guan-fu base i 102066560 CC(=O)O[C@@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C CC(=O)O[C@@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C 0 TCMID_I_9047 itcm_i_40285 40286 guangsangon h 11433884 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=CC(=C(C=C4)O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=CC(=C(C=C4)O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O 4 TCMID_I_9059 itcm_i_40286 40287 guangsangon i 11239003 CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O 5 TCMID_I_9060 itcm_i_40287 40288 guanidine 3520 C(=N)(N)N C(=N)(N)N 0 TCMID_I_9066 itcm_i_40288 40289 guggulsterone m 101223034 C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)C C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)C 0 TCMID_I_9075 itcm_i_40289 40290 guisinol 10669625 C/C=C(\C)/C1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2O)C)O)Cl)/C(=C/C)/C)C)O 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CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H](C(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C 0 TCMID_I_9160 itcm_i_40293 40294 haemanthamine 441593 CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O 1 TCMID_I_9185 itcm_i_40294 40295 haemanthidine 443678 CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O 1 TCMID_I_9186 itcm_i_40295 40296 hainolide 357293 CC1[C@H]2C3C4C5[C@@]1(CCC6=CC(=O)C=C(C(=C56)C4O2)C)C(=O)O3 CC1[C@H]2C3C4C5[C@@]1(CCC6=CC(=O)C=C(C(=C56)C4O2)C)C(=O)O3 1 TCMID_I_9193 itcm_i_40296 40297 hainolidol 156103 C[C@@H]1[C@H]([C@@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O C[C@@H]1[C@H]([C@@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O 1 TCMID_I_9194 itcm_i_40297 40298 hallactone a 442035 CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C 1 TCMID_I_9195 itcm_i_40298 40299 hallactone b 442036 C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C 0 TCMID_I_9196 itcm_i_40299 40300 hancinol 176097 C[C@H]1C([C@H]2C(=O)[C@@]1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC C[C@H]1C([C@H]2C(=O)[C@@]1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 TCMID_I_9207 itcm_i_40300 40301 hancokinol 101596614 CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)C)C)C CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)C)C)C 0 TCMID_I_9212 itcm_i_40301 40302 hancolupenone 195724 CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C 0 TCMID_I_9215 itcm_i_40302 40303 hannokinol 14427394 C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O 2 TCMID_I_9218 itcm_i_40303 40304 hapepunine 78407192 CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O 0 TCMID_I_9219 itcm_i_40304 40305 haplopine-3,3'-dimethylallylether 12110169 CC(=CCOC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C CC(=CCOC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C 3 TCMID_I_9226 itcm_i_40305 40306 harmaline 3564 CC1=NCCC2=C1NC3=C2C=CC(=C3)OC CC1=NCCC2=C1NC3=C2C=CC(=C3)OC 2 TCMID_I_9231 itcm_i_40306 40307 harmalol 3565 CC1=NCCC2=C1NC3=C2C=CC(=C3)O CC1=NCCC2=C1NC3=C2C=CC(=C3)O 2 TCMID_I_9232 itcm_i_40307 40308 harpagide 10044294 C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 TCMID_I_9236 itcm_i_40308 40309 harpagoside 5281542 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 1 TCMID_I_9237 itcm_i_40309 40310 harringtonine 276389 CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O 1 TCMID_I_9238 itcm_i_40310 40311 harunmadagascarin a 11282553 CC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)C4=C(C3(CC=C(C)C)CC=C(C)C)OC(C=C4)(C)C CC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)C4=C(C3(CC=C(C)C)CC=C(C)C)OC(C=C4)(C)C 2 TCMID_I_9241 itcm_i_40311 40312 hasubanonine 442246 CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC 1 TCMID_I_9244 itcm_i_40312 40313 hedychiol a 10105633 CC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C CC(=CC[C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C 0 TCMID_I_9280 itcm_i_40313 40314 heleniamarin 3085349 C[C@H]1C[C@@H]2[C@H]3[C@@H]([C@@]4(C1=CCC4=O)C)O[C@@]([C@]3(C(=O)O2)C)(C)O C[C@H]1C[C@@H]2[C@H]3[C@@H]([C@@]4(C1=CCC4=O)C)O[C@@]([C@]3(C(=O)O2)C)(C)O 0 TCMID_I_9288 itcm_i_40314 40315 helenien 5281240 CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C 0 TCMID_I_9289 itcm_i_40315 40316 heliangin 70697714 C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C 0 TCMID_I_9290 itcm_i_40316 40317 helianthoside a 441930 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O 0 TCMID_I_9293 itcm_i_40317 40318 helianthoside b 3990655 CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O 0 TCMID_I_9294 itcm_i_40318 40319 helichrysoside 5317991 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O 4 TCMID_I_9300 itcm_i_40319 40320 heliettin 119066 CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O 2 TCMID_I_9303 itcm_i_40320 40321 helioscopinin a 132516471 CO[C@H]1[C@H]2[C@H]3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]([C@@H]1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O CO[C@H]1[C@H]2[C@H]3COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]([C@@H]1OC6=CC(=O)C7(C(C6C8=C(O2)C=C(C(=C8O7)O)O)(O)O)O)O3)O)O)O)O)O)O 3 TCMID_I_9308 itcm_i_40321 40322 heliotridine 442736 C1CN2CC=C([C@@H]2[C@H]1O)CO C1CN2CC=C([C@@H]2[C@H]1O)CO 0 TCMID_I_9317 itcm_i_40322 40323 hellebrigenin 3-acetate 267436 CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O 1 TCMID_I_9328 itcm_i_40323 40324 hellebrin 417553 CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O 1 TCMID_I_9329 itcm_i_40324 40325 (+)-helminthogermacrene 6440527 C/C/1=C/CC/C(=C\C[C@H](CC1)C(=C)C)/C C/C/1=C/CC/C(=C\C[C@H](CC1)C(=C)C)/C 0 TCMID_I_9331 MOL005813 itcm_i_40325 40326 hematein 135403802 C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O 1 TCMID_I_9336 itcm_i_40326 40327 hematin 449355 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2] CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2] 3 TCMID_I_9337 itcm_i_40327 40328 hemeroside a 101101524 C[C@@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6([C@@H]([C@@H]([C@H](C7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)C C[C@@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6([C@@H]([C@@H]([C@H](C7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)C 0 TCMID_I_9340 itcm_i_40328 40329 henryin 70698225 CC(=O)OC[C@]12[C@@H]3CC[C@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O CC(=O)OC[C@]12[C@@H]3CC[C@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)O 0 TCMID_I_9361 itcm_i_40329 40330 2-heptanol 10976 CCCCCC(C)O CCCCCC(C)O 0 TCMID_I_9408 itcm_i_40330 40331 heraclenol 73253 CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O 3 TCMID_I_9419 itcm_i_40331 40332 (?)-herbertene-1,12-diol 15519737 C[C@@]1(CCCC1(C)C)C2=C(C=CC(=C2)CO)O C[C@@]1(CCCC1(C)C)C2=C(C=CC(=C2)CO)O 1 TCMID_I_9424 itcm_i_40332 40333 hericenone a 11782478 CC(=CC(=O)C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)C CC(=CC(=O)C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)C 1 TCMID_I_9428 itcm_i_40333 40334 hericenone b 14482559 CC(=CC(=O)C/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C CC(=CC(=O)C/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C 2 TCMID_I_9429 itcm_i_40334 40335 hericerin 102195678 CC(=CCC/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C CC(=CCC/C(=C/CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C 2 TCMID_I_9436 itcm_i_40335 40336 herndifoline 5458768 CO[C@H]1[C@H](C[C@]23CCN[C@]24[C@]1(O[C@@H](C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C\C6=CC(=C(C=C6)OC)O CO[C@H]1[C@H](C[C@]23CCN[C@]24[C@]1(O[C@@H](C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C\C6=CC(=C(C=C6)OC)O 2 TCMID_I_9441 itcm_i_40336 40337 herndolinol 101316777 CN1CCC23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(C3)O)OC)OC CN1CCC23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(C3)O)OC)OC 1 TCMID_I_9447 itcm_i_40337 40338 herngerine 422682 COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC5=C3OCO5)O COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC5=C3OCO5)O 2 TCMID_I_9450 itcm_i_40338 40339 heteratisine 73527 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C 0 TCMID_I_9458 itcm_i_40339 40340 heterodendrin 181804 CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_9466 itcm_i_40340 40341 heterophylliin b 16174843 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(OC(=O)C6=CC(=C(C(=C65)O)O)O)C7C8C(C9=C(C(=C(C(=C9C(=O)O8)C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(OC(=O)C6=CC(=C(C(=C65)O)O)O)C7C8C(C9=C(C(=C(C(=C9C(=O)O8)C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 TCMID_I_9468 itcm_i_40341 40342 hetisinone 101930090 C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O C[C@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O 0 TCMID_I_9471 itcm_i_40342 40343 7,10,13-hexadecatriel 556280 CCC=CCC=CCC=CCCCCCC=O CCC=CCC=CCC=CCCCCCC=O 0 TCMID_I_9490 itcm_i_40343 40344 hibicusin 5274618 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O 2 TCMID_I_9534 itcm_i_40344 40345 himachalol 121536 CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O 0 TCMID_I_9540 itcm_i_40345 40346 hinokiol 432946 CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O 1 TCMID_I_9544 itcm_i_40346 40347 hirsutissimiside a 11261286 CCOC(=O)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)O)O)O CCOC(=O)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)O)O)O 3 TCMID_I_9553 itcm_i_40347 40348 hispolon 10082188 CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\O CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\O 1 TCMID_I_9566 itcm_i_40348 40349 holadysamine 132602823 CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)O CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)O 0 TCMID_I_9575 itcm_i_40349 40350 holadysine 102093813 CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)NC)C)C CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)NC)C)C 0 TCMID_I_9576 itcm_i_40350 40351 holantosine a 101967079 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5C(OC6)(C)O)O)C)OC)N C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5C(OC6)(C)O)O)C)OC)N 0 TCMID_I_9578 itcm_i_40351 40352 holantosine b 12310550 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N 0 TCMID_I_9579 itcm_i_40352 40353 holantosine d 101316776 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@]47CC[C@@H]5[C@](O7)(OC6)C)C)OC)N 0 TCMID_I_9581 itcm_i_40353 40354 holarosine a 101306835 C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)OC)N C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)OC)N 0 TCMID_I_9582 itcm_i_40354 40355 holarrhenine 12310556 C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O 0 TCMID_I_9583 itcm_i_40355 40356 holomine 76308534 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C=N1 C[C@H]1[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C=N1 0 TCMID_I_9590 itcm_i_40356 40357 l-homoarginine 9085 C(CCN=C(N)N)C[C@@H](C(=O)O)N C(CCN=C(N)N)C[C@@H](C(=O)O)N 0 TCMID_I_9595 itcm_i_40357 40358 homoaromoline 99620 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC 4 TCMID_I_9596 | TCMID_I_31116 itcm_i_40358 40359 l-homocysteine 91552 C(CS)[C@@H](C(=O)O)N C(CS)[C@@H](C(=O)O)N 0 TCMID_I_9600 itcm_i_40359 40360 homocystine 10010 C(CSSCCC(C(=O)O)N)C(C(=O)O)N C(CSSCCC(C(=O)O)N)C(C(=O)O)N 0 TCMID_I_9601 itcm_i_40360 40361 homoferreirin 442788 COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC 2 TCMID_I_9605 itcm_i_40361 40362 homofukinolide 101297666 C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)/C(=C\C)/C)C)C C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)/C(=C\C)/C)C)C 0 TCMID_I_9606 itcm_i_40362 40363 homolycorine 160473 CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC 1 TCMID_I_9611 itcm_i_40363 40364 homomangiferin 5491388 COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_9612 itcm_i_40364 40365 l-homoserine 12647 C(CO)[C@@H](C(=O)O)N C(CO)[C@@H](C(=O)O)N 0 TCMID_I_9619 itcm_i_40365 40366 hopeafuran 10844302 C1=CC(=CC=C1C2C3=C(C=C(C=C3O)O)C4=C(OC5=CC(=CC(=C54)C2=O)O)C6=CC=C(C=C6)O)O C1=CC(=CC=C1C2C3=C(C=C(C=C3O)O)C4=C(OC5=CC(=CC(=C54)C2=O)O)C6=CC=C(C=C6)O)O 5 TCMID_I_9635 itcm_i_40366 40367 hop-17(21)-ene 92804 CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C 0 TCMID_I_9637 itcm_i_40367 40368 horminone 2751795 CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O 0 TCMID_I_9649 itcm_i_40368 40369 howiinin a 71459476 C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=CC(=O)O[C@@H]2[C@@H]3[C@H](O3)C4=CC=CC=C4 C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=CC(=O)O[C@@H]2[C@@H]3[C@H](O3)C4=CC=CC=C4 2 TCMID_I_9653 itcm_i_40369 40370 huajiaosimuline 5318093 CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C 2 TCMID_I_9655 itcm_i_40370 40371 humantenidine 14217347 CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC 1 TCMID_I_9657 itcm_i_40371 40372 humantenirine 6441961 C/C=C/1\CN[C@H]2C[C@@]3([C@@H]4C[C@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC C/C=C/1\CN[C@H]2C[C@@]3([C@@H]4C[C@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC 1 TCMID_I_9659 itcm_i_40372 40373 humantenmine 158212 CCC1=N[C@H]2C[C@@]3([C@H]4CC1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC CCC1=N[C@H]2C[C@@]3([C@H]4CC1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC 1 TCMID_I_9660 itcm_i_40373 40374 humilixanthin 135438590 C\1[C@@H](NC(=C/C1=C/C=N[C@@H](CCCO)C(=O)O)C(=O)O)C(=O)O C\1[C@@H](NC(=C/C1=C/C=N[C@@H](CCCO)C(=O)O)C(=O)O)C(=O)O 0 TCMID_I_9661 itcm_i_40374 40375 humuladienone 101297706 CC1C/C=C\C(C/C=C(\CCC1=O)/C)(C)C CC1C/C=C\C(C/C=C(\CCC1=O)/C)(C)C 0 TCMID_I_9664 itcm_i_40375 40376 humulenol ii 101297587 C/C/1=C/CC(/C=C\CC(=C)[C@@H](CC1)O)(C)C C/C/1=C/CC(/C=C\CC(=C)[C@@H](CC1)O)(C)C 0 TCMID_I_9675 itcm_i_40376 40377 huperzine a 854026 C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3 C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3 1 TCMID_I_9685 itcm_i_40377 40378 huperzinine 195296 CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N(C)C CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N(C)C 1 TCMID_I_9688 itcm_i_40378 40379 huratoxin 6440991 CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO CCCCCCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO 0 TCMID_I_9690 itcm_i_40379 40380 hydrocotarnine 3646 CN1CCC2=CC3=C(C(=C2C1)OC)OCO3 CN1CCC2=CC3=C(C(=C2C1)OC)OCO3 1 TCMID_I_9708 itcm_i_40380 40381 hydroquinidine 91503 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O 2 TCMID_I_9737 itcm_i_40381 40382 hydroquinine 121515 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O 2 TCMID_I_9738 itcm_i_40382 40383 7-hydroxy-3,6-bis(tigloyloxy)tropane 12960452 C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O 0 TCMID_I_9855 itcm_i_40383 40384 11-hydroxycephalotaxine 285343 COC1=C[C@]23CCCN2C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O COC1=C[C@]23CCCN2C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O 1 TCMID_I_9900 itcm_i_40384 40385 19-hydroxy-10-deacetylbaccatin iii 102216735 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)O CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)O 1 TCMID_I_9960 itcm_i_40385 40386 (2s)-hydroxy-6-deoxypseudoanisatin 101254353 C[C@@H]1[C@@H]([C@@H]([C@]2([C@]13CC(=O)[C@H]([C@]2(COC(=O)C3)C)C)O)O)O C[C@@H]1[C@@H]([C@@H]([C@]2([C@]13CC(=O)[C@H]([C@]2(COC(=O)C3)C)C)O)O)O 0 TCMID_I_9990 itcm_i_40386 40387 19-(r)-hydroxydihydrogelsevirine 101601180 C[C@H]([C@@]12CN([C@H]3[C@@H]1[C@@]4([C@@H]5C[C@@H]2[C@@H]3CO5)C6=CC=CC=C6N(C4=O)OC)C)O C[C@H]([C@@]12CN([C@H]3[C@@H]1[C@@]4([C@@H]5C[C@@H]2[C@@H]3CO5)C6=CC=CC=C6N(C4=O)OC)C)O 1 TCMID_I_10000 itcm_i_40387 40388 20-hydroxydihydrorankinidine 101606432 CC[C@@]1(CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)O CC[C@@]1(CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)O 1 TCMID_I_10009 itcm_i_40388 40389 2-hydroxy-1,7-dimethoxyxanthone 12133312 COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C=C3)O)OC 3 TCMID_I_10045 itcm_i_40389 40390 hydroxydroserone 135473707 CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O 1 TCMID_I_10059 itcm_i_40390 40391 5-hydroxyflavanone 586090 C1C(OC2=CC=CC(=C2C1=O)O)C3=CC=CC=C3 C1C(OC2=CC=CC(=C2C1=O)O)C3=CC=CC=C3 2 TCMID_I_10123 itcm_i_40391 40392 7-hydroxyflavanone 1890 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 2 TCMID_I_10124 itcm_i_40392 40393 8-hydroxy-10-hydrosweroside 102316721 CC([C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC([C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 TCMID_I_10173 itcm_i_40393 40394 7-hydroxy-6-(2-(r)-hydroxy-3-methylbut-3-enyl)coumarin 12050842 CC(=C)[C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O CC(=C)[C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O 2 TCMID_I_10196 itcm_i_40394 40395 20-hydroxy 24-hydroxymethyl ecdysone 129716312 C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@H]2C(C)([C@@H](CC(CO)C(C)(C)O)O)O)O C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@H]2C(C)([C@@H](CC(CO)C(C)(C)O)O)O)O 0 TCMID_I_10203 itcm_i_40395 40396 8-hydroxyhyperforin-8,1-hemiacetal 21603446 CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C 0 TCMID_I_10218 itcm_i_40396 40397 1'-hydroxyialibinone a 10361289 CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O 0 TCMID_I_10219 itcm_i_40397 40398 1'-hydroxyialibinone b 10384050 CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@H](CC3(C1=O)C2=O)C(C)(C)O)(C)C)C)O 0 TCMID_I_10220 itcm_i_40398 40399 13-hydroxy-16-ent-kauren-19-al 101353006 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@](C3)(C(=C)C4)O)C)C=O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@](C3)(C(=C)C4)O)C)C=O 0 TCMID_I_10280 itcm_i_40399 40400 3-hydroxykynurenine 89 C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N 1 TCMID_I_10293 itcm_i_40400 40401 ent-16-hydroxylabda-7,13-dien-15,16-olide 10426054 CC1=CC[C@H]2[C@]([C@@H]1CCC3=CC(=O)OC3O)(CCCC2(C)C)C CC1=CC[C@H]2[C@]([C@@H]1CCC3=CC(=O)OC3O)(CCCC2(C)C)C 0 TCMID_I_10296 itcm_i_40401 40402 3'-hydroxy-4'-methoxy-4'-dehydroxynyasol 11312084 COC1=C(C=C(C=C1)C(C=C)/C=C/C2=CC=C(C=C2)O)O COC1=C(C=C(C=C1)C(C=C)/C=C/C2=CC=C(C=C2)O)O 2 TCMID_I_10395 itcm_i_40402 40403 7-hydroxy-5-methoxy-6,8-dimethylflavanone 15413154 CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)OC)C)O CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)OC)C)O 2 TCMID_I_10398 itcm_i_40403 40404 18-hydroxy-14-o-methylgadesine 129693803 CCN1[C@H]2[C@]3([C@H]([C@H]4C2([C@@H]5CC[C@]4([C@@H]1O5)CO)[C@@H]6C[C@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC)OC)O CCN1[C@H]2[C@]3([C@H]([C@H]4C2([C@@H]5CC[C@]4([C@@H]1O5)CO)[C@@H]6C[C@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC)OC)O 0 TCMID_I_10495 itcm_i_40404 40405 10-hydroxynudicaulidine 101232079 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)O)OC)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6O)O)OC)O)O)OC)OC)C 0 TCMID_I_10542 itcm_i_40405 40406 m-hydroxyphenylglycine 1217 C1=CC(=CC(=C1)O)C(C(=O)O)N C1=CC(=CC(=C1)O)C(C(=O)O)N 1 TCMID_I_10623 itcm_i_40406 40407 3-hydroxyproline 150779 C1CN[C@@H](C1O)C(=O)O C1CN[C@@H](C1O)C(=O)O 0 TCMID_I_10659 itcm_i_40407 40408 12a-hydroxyrotenone 68184 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC 2 TCMID_I_10680 | TCMID_I_31923 itcm_i_40408 40409 hydroxysaikosaponin a 101690817 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_10684 itcm_i_40409 40410 hydroxysesamone 135404715 CC(=CCC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O)C CC(=CCC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O)C 1 TCMID_I_10708 itcm_i_40410 40411 1-hydroxy-3-sterpurene 85099956 CC1=C2CCC2(CC3C1C(C(C3)(C)C)O)C CC1=C2CCC2(CC3C1C(C(C3)(C)C)O)C 0 TCMID_I_10731 itcm_i_40411 40412 10-hydroxystrictosamide 70675008 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(N4)C=CC(=C6)O C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(N4)C=CC(=C6)O 2 TCMID_I_10732 itcm_i_40412 40413 11-hydroxytephrosin 155725 CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)C CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)C 2 TCMID_I_10740 itcm_i_40413 40414 6-hydroxytremetone 186059 CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C 1 TCMID_I_10774 itcm_i_40414 40415 2'-hydroxy-2,4',6'-trimethoxychalcone 637261 COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O 2 TCMID_I_10784 itcm_i_40415 40416 (4r)-hydroxy-3,5,5-trimethylcyclohex-2-enone 551084 CC1=C(C(=O)CC(C1)(C)C)O CC1=C(C(=O)CC(C1)(C)C)O 0 TCMID_I_10807 itcm_i_40416 40417 2-o-[2-(5-hydroxy-2,6,6-trimethyl-3-oxo-2h-pyran-2-yl)ethyl]bergaptol 101333630 CC1(C=CC(=O)C(O1)(C)CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C CC1(C=CC(=O)C(O1)(C)CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C 3 TCMID_I_10811 itcm_i_40417 40418 trans-hydroxyxanthohumol 101371527 C/C(=C\CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O)/CO C/C(=C\CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O)/CO 2 TCMID_I_10829 itcm_i_40418 40419 hygrine 440933 CC(=O)C[C@H]1CCCN1C CC(=O)C[C@H]1CCCN1C 0 TCMID_I_10834 itcm_i_40419 40420 hygrophorone c12 139583301 CCCCCCCCCCCCC(=O)[C@]1([C@@H](C=CC1=O)O)O CCCCCCCCCCCCC(=O)[C@]1([C@@H](C=CC1=O)O)O 0 TCMID_I_10838 itcm_i_40420 40421 hymenolin 88590 C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C C[C@H]1CC[C@H]2[C@H](C(=O)O[C@H]2[C@]3([C@]1(C=CC3=O)O)C)C 0 TCMID_I_10842 itcm_i_40421 40422 hymenoside t 10905100 C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)O)O)O)O C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)O)O)O)O 1 TCMID_I_10862 itcm_i_40422 40423 hyoscyamide 5323554 COC1=C(C=CC(=C1)/C=C(\C(=O)NCCC2=CC=C(C=C2)O)/C(=C/C3=CC(=C(C=C3)O)OC)/C(=O)NCCC4=CC=C(C=C4)O)O COC1=C(C=CC(=C1)/C=C(\C(=O)NCCC2=CC=C(C=C2)O)/C(=C/C3=CC(=C(C=C3)O)OC)/C(=O)NCCC4=CC=C(C=C4)O)O 4 TCMID_I_10870 itcm_i_40423 40424 hypecoumine 127491 C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6 C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6 3 TCMID_I_10879 itcm_i_40424 40425 hyperectine 15765610 CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3 CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3 2 TCMID_I_10881 itcm_i_40425 40426 hyperforin 441298 CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C 0 TCMID_I_10882 itcm_i_40426 40427 hyperguinone b 10337575 CC(C)C(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O CC(C)C(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O 0 TCMID_I_10884 itcm_i_40427 40428 hyperxanthone 14757909 CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)O)O)C 3 TCMID_I_10889 itcm_i_40428 40429 hypoepistephanine 282017 CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC 4 TCMID_I_10892 itcm_i_40429 40430 hypoloside a 147938 CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C 0 TCMID_I_10900 itcm_i_40430 40431 hypoloside b 6440015 CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C\C5=CC=C(C=C5)O)O)OC(=O)C CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C\C5=CC=C(C=C5)O)O)OC(=O)C 1 TCMID_I_10901 itcm_i_40431 40432 hyponine d 44593669 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C 3 TCMID_I_10905 itcm_i_40432 40433 hyponine e 44583772 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 3 TCMID_I_10906 itcm_i_40433 40434 hyponine f 44583773 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CO6)C 2 TCMID_I_10907 itcm_i_40434 40435 hyrcanoside 10055345 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 0 TCMID_I_10914 itcm_i_40435 40436 hysterone a 12115380 C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=CC(=O)[C@]3([C@@H]2OC1=O)C)O)(C)O C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=CC(=O)[C@]3([C@@H]2OC1=O)C)O)(C)O 0 TCMID_I_10915 itcm_i_40436 40437 hyuganin a 9980000 CCC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C CCC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C 2 TCMID_I_10921 itcm_i_40437 40438 ialibinone a 10246917 CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O 0 TCMID_I_10928 itcm_i_40438 40439 iandonone 636913 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C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)C)O[C@]16CC[C@H](CO6)CO C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)C)O[C@]16CC[C@H](CO6)CO 0 TCMID_I_10959 itcm_i_40442 40443 ikarisoside b 5481981 C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 TCMID_I_10961 itcm_i_40443 40444 illudin i 641751 C[C@@H]1C(=O)C2=C(C[C@](C2)(C)CO)[C@](C13CC3)(C)O C[C@@H]1C(=O)C2=C(C[C@](C2)(C)CO)[C@](C13CC3)(C)O 0 TCMID_I_10989 itcm_i_40444 40445 illudin i2 139587093 C[C@@H]1C(=O)C2=C(C[C@@](C2)(C)CO)[C@@](C13CC3)(C)O C[C@@H]1C(=O)C2=C(C[C@@](C2)(C)CO)[C@@](C13CC3)(C)O 0 TCMID_I_10990 itcm_i_40445 40446 illudin j2 139588043 C[C@@H]1C(=O)C2=C(C[C@](C2)(C)CO)[C@@](C13CC3)(C)O 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COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=CC=C3O)O)OC 3 TCMID_I_11152 itcm_i_40476 40477 irisoid a 11045683 COC1=C(C2=C(C=C1O)OC3=C(C2=O)OCC4=C3C(=CC=C4)O)O COC1=C(C2=C(C=C1O)OC3=C(C2=O)OCC4=C3C(=CC=C4)O)O 3 TCMID_I_11163 itcm_i_40477 40478 isaindigotidione 49831671 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CCCN3C(=O)C4=C2C(=O)NC5=CC=CC=C54 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CCCN3C(=O)C4=C2C(=O)NC5=CC=CC=C54 3 TCMID_I_11184 itcm_i_40478 40479 isoadiantone 3041569 CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 TCMID_I_11194 itcm_i_40479 40480 isoamericanin a 11324912 C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O 2 TCMID_I_11206 itcm_i_40480 40481 isobornyl acetate 247573 CC(=O)O[C@H]1C[C@H]2CC[C@]1(C2(C)C)C CC(=O)O[C@H]1C[C@H]2CC[C@]1(C2(C)C)C 0 TCMID_I_11258 itcm_i_40481 40482 n-isobutyldeca-trans-2-trans-4-diemide 11368078 CCCCC/C=C\C=C\C(=O)NCC(C)C CCCCC/C=C\C=C\C(=O)NCC(C)C 0 TCMID_I_11266 itcm_i_40482 40483 isocarlinoside 179685 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_11303 itcm_i_40483 40484 isochamanetin 5318528 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4 C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4 3 TCMID_I_11318 itcm_i_40484 40485 isococculidine 442300 CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1 CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1 1 TCMID_I_11334 itcm_i_40485 40486 isocomene 188113 C[C@@H]1CC[C@@]2(C13CCC[C@]3(C=C2C)C)C C[C@@H]1CC[C@@]2(C13CCC[C@]3(C=C2C)C)C 0 TCMID_I_11336 itcm_i_40486 40487 isoconessimine 551434 CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)CN1C CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)CN1C 0 TCMID_I_11337 itcm_i_40487 40488 isocororin d 71550939 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C 0 TCMID_I_11340 itcm_i_40488 40489 isocucurbitacin d 6325422 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O 0 TCMID_I_11352 itcm_i_40489 40490 isodoglutinosin a 101705419 CC(=O)O[C@H]1[C@H]2[C@]([C@@H]3CC[C@@H]4[C@H]([C@@]3(C1=O)C(=O)C4=C)O)([C@H](CCC2(C)C)O)C CC(=O)O[C@H]1[C@H]2[C@]([C@@H]3CC[C@@H]4[C@H]([C@@]3(C1=O)C(=O)C4=C)O)([C@H](CCC2(C)C)O)C 0 TCMID_I_11381 itcm_i_40490 40491 isodomedin 442045 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O 0 TCMID_I_11383 itcm_i_40491 40492 isodopharicin a 15109168 CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4(CC[C@H](C([C@H]4CC3)(C)C)O)C)C(=O)C2=C)O CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4(CC[C@H](C([C@H]4CC3)(C)C)O)C)C(=O)C2=C)O 0 TCMID_I_11392 itcm_i_40492 40493 isoglabrolide 15559941 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C 0 TCMID_I_11438 itcm_i_40493 40494 isoharringtonine 73492 CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O 1 TCMID_I_11446 itcm_i_40494 40495 isohelenol 155585 C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O 0 TCMID_I_11447 itcm_i_40495 40496 isokobusone 3860435 CC1(CC2C1CCC(=C)C(CCC2=O)O)C CC1(CC2C1CCC(=C)C(CCC2=O)O)C 0 TCMID_I_11469 itcm_i_40496 40497 isolactarorufin 188437 C[C@@]1([C@H]2CC(C[C@H]2[C@@H](C34C1(C3)C(=O)OC4)O)(C)C)O C[C@@]1([C@H]2CC(C[C@H]2[C@@H](C34C1(C3)C(=O)OC4)O)(C)C)O 0 TCMID_I_11472 itcm_i_40497 40498 isoleurosine 161300 CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC 3 TCMID_I_11486 itcm_i_40498 40499 isomacrophylloside 102316723 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_11514 itcm_i_40499 40500 isomagnolol 159137 C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O C=CCC1=CC=C(C=C1)OC2=C(C=CC(=C2)CC=C)O 2 TCMID_I_11516 itcm_i_40500 40501 isomaltose 439193 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O 0 TCMID_I_11520 itcm_i_40501 40502 isomorellin 12313004 CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C=O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C=O)O)C=CC(O2)(C)C)C 1 TCMID_I_11538 itcm_i_40502 40503 isomoreollin b 15299000 CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C(C4C3=O)OC)C(=O)C5(OC6(C)C)C/C=C(\C)/C=O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C(C4C3=O)OC)C(=O)C5(OC6(C)C)C/C=C(\C)/C=O)O)C=CC(O2)(C)C)C 1 TCMID_I_11539 itcm_i_40503 40504 8-isopentenyl-kaempferol 129716399 CC(C)/C=C/C1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O CC(C)/C=C/C1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O 3 TCMID_I_11585 itcm_i_40504 40505 isoplagiochin c 10982741 C1CC2=C(C=CC(=C2)O)C3=C(C=C(/C=C\C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)C=C3)O C1CC2=C(C=CC(=C2)O)C3=C(C=C(/C=C\C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)C=C3)O 4 TCMID_I_11601 itcm_i_40505 40506 isoplumericin 5281543 C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O C/C=C\1/[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O 0 TCMID_I_11604 itcm_i_40506 40507 isopolygodial 667499 C[C@]12CCCC([C@@H]1CC=C([C@H]2C=O)C=O)(C)C C[C@]12CCCC([C@@H]1CC=C([C@H]2C=O)C=O)(C)C 0 TCMID_I_11606 | TCMID_I_31389 itcm_i_40507 40508 isopolygol 179030 C[C@]12CCCC([C@@H]1C[C@@H](C(=C2)C=O)O)(C)C C[C@]12CCCC([C@@H]1C[C@@H](C(=C2)C=O)O)(C)C 0 TCMID_I_11607 itcm_i_40508 40509 isopyruthaldine 102014117 CN1CCC2=C(C(=C(C=C2C1CC3=CC(=C(C=C3CC4=C(C(=C(C=C4)/C(=C\5/C6=CC(=C(C=C6CCN5)OC)OC)/C(=O)O)OC)OC)OC)OC)OC)OC)OC CN1CCC2=C(C(=C(C=C2C1CC3=CC(=C(C=C3CC4=C(C(=C(C=C4)/C(=C\5/C6=CC(=C(C=C6CCN5)OC)OC)/C(=O)O)OC)OC)OC)OC)OC)OC)OC 4 TCMID_I_11637 itcm_i_40509 40510 isorutarin 185756 CC(C)([C@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)([C@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_11685 itcm_i_40510 40511 isosakuranetin 160481 COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O 2 TCMID_I_11688 itcm_i_40511 40512 isosalipurposide 5318659 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 2 TCMID_I_11690 itcm_i_40512 40513 isosinomenine 11551643 CN1CC[C@@]23C=C(C(=O)C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CC[C@@]23C=C(C(=O)C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC 1 TCMID_I_11714 itcm_i_40513 40514 isositsirikine 5377267 C/C=C/1\CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 C/C=C/1\CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 2 TCMID_I_11715 itcm_i_40514 40515 isostrychnopentamine 168915 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C(=C(C=C6)O)C7CCCN7C)NC8=CC=CC=C28 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C(=C(C=C6)O)C7CCCN7C)NC8=CC=CC=C28 4 TCMID_I_11720 itcm_i_40515 40516 isotalatizidine 3084020 CCN1C[C@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC CCN1C[C@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC 0 TCMID_I_11725 itcm_i_40516 40517 isotenulin 442265 C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C 0 TCMID_I_11731 itcm_i_40517 40518 isothebaine 11281 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC 2 TCMID_I_11738 itcm_i_40518 40519 isotrilobine 12310578 CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC 4 TCMID_I_11744 itcm_i_40519 40520 isoursuline 183441 CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC 2 TCMID_I_11747 itcm_i_40520 40521 10-isovaleryl kanokoside c 101380094 CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@@]2(O)OC(=O)CC(C)C)O3)C(=CO1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H]([C@@]2(O)OC(=O)CC(C)C)O3)C(=CO1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 0 TCMID_I_11759 itcm_i_40521 40522 isoxanthochymol 10461245 CC(=CC[C@H]1C[C@@]23C[C@H](C(OC2=C(C(=O)[C@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C CC(=CC[C@H]1C[C@@]23C[C@H](C(OC2=C(C(=O)[C@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C 1 TCMID_I_11779 itcm_i_40522 40523 (+)-isozierene 91749706 C/C/1=C\CCCC(=C)[C@H]2CCC(=C2)CC1 C/C/1=C\CCCC(=C)[C@H]2CCC(=C2)CC1 0 TCMID_I_11788 itcm_i_40523 40524 ixocarpalactone a 327287 CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C 0 TCMID_I_11801 itcm_i_40524 40525 jacobine 442741 C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O 0 TCMID_I_11806 itcm_i_40525 40526 jamesoniellide i 15479898 CC1=C(C(=O)O[C@@H](C1)C2=COC=C2)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C CC1=C(C(=O)O[C@@H](C1)C2=COC=C2)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C 1 TCMID_I_11810 itcm_i_40526 40527 jasmone 1549018 CC/C=C\CC1=C(CCC1=O)C CC/C=C\CC1=C(CCC1=O)C 0 SMIT16695 TCMID_I_11821 | TCMID_I_23113 itcm_i_40527 40528 jasnudifloside i 102510586 C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@H]3C)CO C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@H]3C)CO 0 TCMID_I_11826 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O 2 TCMID_I_12572 itcm_i_40630 40631 laxiflorin a 9974910 CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)C CC1(C=CC(=O)[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4O)C 0 TCMID_I_12578 itcm_i_40631 40632 laxiflorin c 10066205 CC1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)CO CC1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)CO 0 TCMID_I_12580 itcm_i_40632 40633 laxiflorin j 637474 CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C 0 TCMID_I_12582 itcm_i_40633 40634 laxogenin 10950057 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 TCMID_I_12586 itcm_i_40634 40635 leachianone c 15719491 CC(=CCC1CC2=C(C=C(C3=C2OC(CC3=O)C4=CC5=C(C=C4O)OC(C5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)O)OC1(C)C)C CC(=CCC1CC2=C(C=C(C3=C2OC(CC3=O)C4=CC5=C(C=C4O)OC(C5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)O)OC1(C)C)C 4 TCMID_I_12591 itcm_i_40635 40636 lemmasterone 12304990 CC[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O CC[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O 0 TCMID_I_12615 itcm_i_40636 40637 lemmatoxin 171238 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_12616 itcm_i_40637 40638 lentysine 159961 C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N 2 TCMID_I_12619 itcm_i_40638 40639 leonoside a 6444244 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O 2 TCMID_I_12632 itcm_i_40639 40640 leopersin a 101685531 CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)C CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)C 0 TCMID_I_12642 itcm_i_40640 40641 (+)-leosibiricin 101685535 CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)C CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)C 0 TCMID_I_12658 itcm_i_40641 40642 lepedine 194908 CCN1CC2(CC[C@@H](C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)OC)C CCN1CC2(CC[C@@H](C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)OC)C 0 TCMID_I_12661 itcm_i_40642 40643 lepetine 194907 CCN1CC2(CC[C@@H](C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)OC(=O)C)O)C CCN1CC2(CC[C@@H](C34[C@H]2C[C@H]([C@H]31)C56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)OC(=O)C)O)C 0 TCMID_I_12663 itcm_i_40643 40644 leptocarpin 6438714 C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C 0 TCMID_I_12665 itcm_i_40644 40645 leptocarpinine 102004608 C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5 C[N+]1=C(C(=C)CC2=CC3=C(C=C2C1)OCO3)C4=CC5=C(C=C4C(=O)OC)OCO5 2 TCMID_I_12666 itcm_i_40645 40646 leptopinine 100987529 C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O C[NH+]1CCC2=CC(=O)C(=CC2=C1CC3=C(C(=C(C=C3)OC)OC)C(=O)O)O 1 TCMID_I_12671 itcm_i_40646 40647 leptosin 6446647 COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_12672 itcm_i_40647 40648 leucodelphinidin 3081374 C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_12711 | TCMID_I_31425 itcm_i_40648 40649 leucophyllin a 101938881 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C 0 TCMID_I_12713 itcm_i_40649 40650 leucothol a 101306850 C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C(C(=O)[C@@H]4C3)(C)C)O)O C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C(C(=O)[C@@H]4C3)(C)C)O)O 0 TCMID_I_12721 itcm_i_40650 40651 leueantine a 101235456 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)O)COC 1 TCMID_I_12722 itcm_i_40651 40652 leurosidine 442110 CC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O CC[C@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O 3 TCMID_I_12727 itcm_i_40652 40653 leurosine 442111 CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41 3 TCMID_I_12728 itcm_i_40653 40654 liaconitine a 100987531 CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC 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C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)N(C)C(=O)C(C)C)C)\C)OC)(NC(=O)O2)O 1 TCMID_I_13612 itcm_i_40787 40788 maytanprine 6438455 CCC(=O)N(C)C(C)C(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C CCC(=O)N(C)C(C)C(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C 1 TCMID_I_13613 itcm_i_40788 40789 maytansine 5281828 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O 1 TCMID_I_13614 itcm_i_40789 40790 maytanvaline 6436809 CC1C2CC(C(/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CC(C)C)C)\C)OC)(NC(=O)O2)O CC1C2CC(C(/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CC(C)C)C)\C)OC)(NC(=O)O2)O 1 TCMID_I_13615 itcm_i_40790 40791 mayurone 538435 CC1(CCCC2(C13CC3C(=O)C=C2)C)C CC1(CCCC2(C13CC3C(=O)C=C2)C)C 0 TCMID_I_13618 itcm_i_40791 40792 mearnsitrin 6918652 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O 3 TCMID_I_13621 itcm_i_40792 40793 melampomagnolide a 101630461 C/C/1=C/[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2 0 TCMID_I_13647 itcm_i_40793 40794 meliacinol 101026859 CC(=C(C)C(=O)[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC[C@]5([C@@H](OC(=O)C=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)C)C)O)C CC(=C(C)C(=O)[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC[C@]5([C@@H](OC(=O)C=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)C)C)O)C 1 TCMID_I_13656 itcm_i_40794 40795 melicarpinone 132531398 COC1=C2C=CC(=O)C=C2OC3=C1C=CO3 COC1=C2C=CC(=O)C=C2OC3=C1C=CO3 1 TCMID_I_13667 itcm_i_40795 40796 melimessanol b 100956708 COC1=C(C=CC(=C1)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O COC1=C(C=CC(=C1)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O 3 TCMID_I_13676 itcm_i_40796 40797 melissoidesin c 102121391 CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C)O CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]([C@@H]2C1(C)C)OC(=O)C)O)[C@@H](C4=C)O)O)C)O 0 TCMID_I_13683 itcm_i_40797 40798 melissoidesin i 101248706 CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H]([C@@]5(O4)CO)O)C CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H]([C@@]5(O4)CO)O)C 0 TCMID_I_13688 itcm_i_40798 40799 melodorinol 5388649 C1=CC=C(C=C1)C(=O)OCC(/C=C\2/C=CC(=O)O2)O C1=CC=C(C=C1)C(=O)OCC(/C=C\2/C=CC(=O)O2)O 1 TCMID_I_13705 itcm_i_40799 40800 menisarine 101427593 CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NCCC8=CC(=C(O4)C(=C87)O3)OC)C=C6)OC CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7=NCCC8=CC(=C(O4)C(=C87)O3)OC)C=C6)OC 4 TCMID_I_13706 itcm_i_40800 40801 1(7),2-p-menthadien-6-ol 5319361 CC(C)C1CC(C(=C)C=C1)O CC(C)C1CC(C(=C)C=C1)O 0 TCMID_I_13717 itcm_i_40801 40802 cis-p-2-menthen-1-ol 141999 CC(C)(C)C1CCC(C=C1)O CC(C)(C)C1CCC(C=C1)O 0 TCMID_I_13763 itcm_i_40802 40803 menthiafolin 76960104 C/C(=C\CCC(C)(C=C)O)/C(=O)OC1C[C@H]2[C@H](C(OC=C2C(=O)O1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C=C C/C(=C\CCC(C)(C=C)O)/C(=O)OC1C[C@H]2[C@H](C(OC=C2C(=O)O1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C=C 0 TCMID_I_13766 itcm_i_40803 40804 mesaconicacid 874 CC(=CC(=O)O)C(=O)O CC(=CC(=O)O)C(=O)O 0 TCMID_I_13786 itcm_i_40804 40805 mesaconitine 441747 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC 1 TCMID_I_13787 itcm_i_40805 40806 mesembrine 394162 CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC 1 TCMID_I_13790 itcm_i_40806 40807 metaphanine 12312776 CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4(C(=O)CC3)O CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4(C(=O)CC3)O 1 TCMID_I_13805 itcm_i_40807 40808 methionine sulfoxide 847 CS(=O)CCC(C(=O)O)N CS(=O)CCC(C(=O)O)N 0 TCMID_I_13817 itcm_i_40808 40809 10-methoxyaffinisine 12067338 C/C=C/1\CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO C/C=C/1\CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO 2 TCMID_I_13830 itcm_i_40809 40810 12-methoxyaffinisine 102357238 C/C=C/1\CN2[C@H]3C[C@@H]1C(C2CC4=C3N(C5=C4C=CC=C5OC)C)CO C/C=C/1\CN2[C@H]3C[C@@H]1C(C2CC4=C3N(C5=C4C=CC=C5OC)C)CO 2 TCMID_I_13831 itcm_i_40810 40811 10-methoxycamptothecin 97283 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O 3 TCMID_I_13856 itcm_i_40811 40812 (2r,3r,4s,6r)-6-methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone 91455395 CC(C)C(=O)[C@@H]1C(=O)[C@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC CC(C)C(=O)[C@@H]1C(=O)[C@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC 0 TCMID_I_13868 itcm_i_40812 40813 4-methoxy-9,10-dihydrophenthrene-2,3,7-triol 21159093 COC1=C2C(=CC(=C1O)O)CCC3=C2C=CC(=C3)O COC1=C2C(=CC(=C1O)O)CCC3=C2C=CC(=C3)O 2 TCMID_I_13906 itcm_i_40813 40814 11-methoxy-5,6-dihydroyangonin 636590 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC(=C(C=C2)OC)OC COC1=CC(=O)O[C@H](C1)/C=C/C2=CC(=C(C=C2)OC)OC 1 TCMID_I_13908 itcm_i_40814 40815 11-methoxyhumantenine 44583832 C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C 1 TCMID_I_13941 itcm_i_40815 40816 7-methoxy-4'-hydroxyflavone 676307 COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O 3 TCMID_I_13952 itcm_i_40816 40817 2-methoxy-2-(4'-hydroxyphenyl)ethanol 22297411 COC(CO)C1=CC=C(C=C1)O COC(CO)C1=CC=C(C=C1)O 1 TCMID_I_13959 itcm_i_40817 40818 5'-methoxylariciresinol 10340333 COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO 2 TCMID_I_13979 itcm_i_40818 40819 2-methoxy-4-(3-methoxy-1-propenyl)-phenol 68122670 COCC=CC1=CC(=C(C=C1)O)OC COCC=CC1=CC(=C(C=C1)O)OC 1 TCMID_I_13994 itcm_i_40819 40820 3'-methoxy-4',5'-methylenedioxyflavone 86059964 COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3 COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3 3 TCMID_I_14009 itcm_i_40820 40821 11-methoxynoryangonin 131751080 COC1=CC(=O)OC(=C1)/C=C\C2=CC(=C(C=C2)O)OC COC1=CC(=O)OC(=C1)/C=C\C2=CC(=C(C=C2)O)OC 2 TCMID_I_14036 itcm_i_40821 40822 7-methoxyrosmanol 23243692 CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O 1 TCMID_I_14078 itcm_i_40822 40823 16-methoxystrychnine 199843 CO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76 CO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76 1 TCMID_I_14088 itcm_i_40823 40824 3-methoxytapartholide 14527156 CC1=C(C(=O)CC1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C CC1=C(C(=O)CC1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C 0 TCMID_I_14090 itcm_i_40824 40825 12-methoxyvellosimine 101190312 C/C=C/1\CN2[C@H]3C[C@@H]1C(C2CC4=C3NC5=C4C=CC=C5OC)C=O C/C=C/1\CN2[C@H]3C[C@@H]1C(C2CC4=C3NC5=C4C=CC=C5OC)C=O 2 TCMID_I_14095 itcm_i_40825 40826 (2s,3s)-(+)-5'-methoxyyatein 101271469 COC1=CC(=CC(=C1OC)OC)C[C@H]2[C@H](COC2=O)C3=CC4=C(C(=C3)OC)OCO4 COC1=CC(=CC(=C1OC)OC)C[C@H]2[C@H](COC2=O)C3=CC4=C(C(=C3)OC)OCO4 2 TCMID_I_14100 itcm_i_40826 40827 2''-o-(2'''-methylbutyryl)orientin 21578037 CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O 3 TCMID_I_14189 itcm_i_40827 40828 3-o-methylcalopocarpin 467497 CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C 2 TCMID_I_14199 itcm_i_40828 40829 (+)-n-methylconiine 169683 CCC[C@H]1CCCCN1C CCC[C@H]1CCCCN1C 0 TCMID_I_14243 itcm_i_40829 40830 5-methylcoumarin-4-cellobioside 196631 CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 2 TCMID_I_14248 itcm_i_40830 40831 3'''-o-methylcretoside 102333427 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)O 2 TCMID_I_14254 itcm_i_40831 40832 3-methylcyclohexanone 11567 CC1CCCC(=O)C1 CC1CCCC(=O)C1 0 TCMID_I_14264 itcm_i_40832 40833 s-methyl-l-cysteine sulfoxide 182092 CS(=O)C[C@@H](C(=O)O)N CS(=O)C[C@@H](C(=O)O)N 0 TCMID_I_14271 itcm_i_40833 40834 methyl(2e,8z)-decadien-4,6-diynoate 6443002 C/C=C\C#CC#C/C=C/C(=O)OC C/C=C\C#CC#C/C=C/C(=O)OC 0 TCMID_I_14276 itcm_i_40834 40835 18-o-methyldelterine 101232078 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)COC 0 TCMID_I_14279 itcm_i_40835 40836 o-methyldeoxopunjabine 101428490 CN1CCC2=CC3=C(C=C2C1)OC4=C5[C@@H](N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC CN1CCC2=CC3=C(C=C2C1)OC4=C5[C@@H](N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC 4 TCMID_I_14282 itcm_i_40836 40837 methyl dihydrojasmote 102861 CCCCCC1C(CCC1=O)CC(=O)OC CCCCCC1C(CCC1=O)CC(=O)OC 0 TCMID_I_14289 itcm_i_40837 40838 Bicyclo(3.1.0)hexan-3-ol 12724622 C1C2C1CC(C2)O C1C2C1CC(C2)O 0 TCMID_I_14379 itcm_i_40838 40839 2-c-methyl-d-erythritol 11400799 C[C@](CO)([C@@H](CO)O)O C[C@](CO)([C@@H](CO)O)O 0 TCMID_I_14412 itcm_i_40839 40840 8-o-methyl-fusarubin 14828754 CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3OC)OC)O)O CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3OC)OC)O)O 1 TCMID_I_14444 itcm_i_40840 40841 methyl d-galactoside 2108 COC1C(C(C(C(O1)CO)O)O)O COC1C(C(C(C(O1)CO)O)O)O 0 TCMID_I_14446 itcm_i_40841 40842 4'-o-methylglabridin 5319664 CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)OC)O)C CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)OC)O)C 2 TCMID_I_14458 itcm_i_40842 40843 s-methylglutathione 115260 CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_14464 itcm_i_40843 40844 1-(14-methylhexadecanoyl)pyrrolidine 6430518 CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1 CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1 0 TCMID_I_14479 itcm_i_40844 40845 5-methylhydantoin 69216 CC1C(=O)NC(=O)N1 CC1C(=O)NC(=O)N1 0 TCMID_I_14486 itcm_i_40845 40846 methyl lambertiate 557277 CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC 1 TCMID_I_14540 itcm_i_40846 40847 methyllycaconitine 494471 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C 1 TCMID_I_14561 itcm_i_40847 40848 6-o-methylmangostanin 102187620 CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C 3 TCMID_I_14569 itcm_i_40848 40849 2-methyl-6-methylene-2,7-octadienol 518947 CC(=CCCC(=C)C=C)CO CC(=CCCC(=C)C=C)CO 0 TCMID_I_14589 itcm_i_40849 40850 7-o-methyl morroniside 127258930 C[C@H]1[C@@H]2[C@H](CC(O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC C[C@H]1[C@@H]2[C@H](CC(O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC 0 TCMID_I_14599 itcm_i_40850 40851 2-o-methylneovibsanin i 11362444 CC(=CCC[C@]1(C[C@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C CC(=CCC[C@]1(C[C@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)OC)C)C 0 TCMID_I_14609 itcm_i_40851 40852 methyl pheophorbide a 73074 CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)C(=O)OC)O)C)C CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)C(=O)OC)O)C)C 0 TCMID_I_14665 itcm_i_40852 40853 methylpicraquassioside a 85363137 COC1=C2C=COC2=CC(=C1CCC(=O)OC)OC3C(C(C(C(O3)CO)O)O)O COC1=C2C=COC2=CC(=C1CCC(=O)OC)OC3C(C(C(C(O3)CO)O)O)O 2 TCMID_I_14667 itcm_i_40853 40854 7-o-methylpseudomajucin 10494157 C[C@@H]1[C@@H](C[C@@]23[C@@]1(CC(=O)O2)C[C@@]4([C@H]([C@]3(CO4)C)C)OC)O C[C@@H]1[C@@H](C[C@@]23[C@@]1(CC(=O)O2)C[C@@]4([C@H]([C@]3(CO4)C)C)OC)O 0 TCMID_I_14696 itcm_i_40854 40855 methyl tanshinote 14610613 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC 2 TCMID_I_14728 MOL007117 itcm_i_40855 40856 4'-o-methyltaxifolin 482576 COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_14729 itcm_i_40856 40857 n-methyltetrahydrocytisine 22215312 CN1C[C@@H]2C[C@H](C1)C3CCCC(=O)N3C2 CN1C[C@@H]2C[C@H](C1)C3CCCC(=O)N3C2 0 TCMID_I_14741 itcm_i_40857 40858 methyl tormentate 44144714 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@H]2[C@]1(C)O)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@H]2[C@]1(C)O)C)C(=O)OC 0 TCMID_I_14757 itcm_i_40858 40859 methyl trametenolate 101280194 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC)C CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC)C 0 TCMID_I_14758 itcm_i_40859 40860 7-methyl-4-triacontanone 21159116 CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(=O)CCC 0 TCMID_I_14761 itcm_i_40860 40861 3'-o-methylviolanone 5319813 COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC 2 TCMID_I_14803 itcm_i_40861 40862 (+)-methyl vouacapete 572829 CC1C2CCC3C(C2CC4=C1C=CO4)(CCCC3(C)C(=O)OC)C CC1C2CCC3C(C2CC4=C1C=CO4)(CCCC3(C)C(=O)OC)C 1 TCMID_I_14806 itcm_i_40862 40863 mexicanin e 22226 C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2 0 TCMID_I_14813 itcm_i_40863 40864 micheliolide 442279 CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O 0 TCMID_I_14822 itcm_i_40864 40865 michellamine b 4185 CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)O CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)O 6 TCMID_I_14823 itcm_i_40865 40866 micrandilactone a 101240964 C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O 0 TCMID_I_14824 itcm_i_40866 40867 microhelenin c 5281483 C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C 0 TCMID_I_14828 itcm_i_40867 40868 microlenin 442281 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2 C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2 0 TCMID_I_14829 itcm_i_40868 40869 microlepin 101647902 C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O 0 TCMID_I_14830 itcm_i_40869 40870 micromelin 73230 C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC 2 TCMID_I_14831 itcm_i_40870 40871 microtoenin c 11445963 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C 2 TCMID_I_14841 itcm_i_40871 40872 mikanolide 442282 C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3 C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3 0 TCMID_I_14842 itcm_i_40872 40873 miliacin 15560539 CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C 0 TCMID_I_14843 itcm_i_40873 40874 milliamine a 15560544 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C)O)O)COC(=O)C C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C)O)O)COC(=O)C 3 TCMID_I_14851 itcm_i_40874 40875 milliamine c 3084901 C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C)O)O)CO C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C)O)O)CO 3 TCMID_I_14853 itcm_i_40875 40876 mimosine 3862 C1=CN(C=C(C1=O)O)CC(C(=O)O)N C1=CN(C=C(C1=O)O)CC(C(=O)O)N 1 TCMID_I_14860 itcm_i_40876 40877 minumicrolin 389002 CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O 2 TCMID_I_14866 itcm_i_40877 40878 minwanensin 380749 C[C@@H]1C[C@H]([C@]2(C13CC([C@H]([C@@]2(C)CO)C)OC(=O)C3)O)O C[C@@H]1C[C@H]([C@]2(C13CC([C@H]([C@@]2(C)CO)C)OC(=O)C3)O)O 0 TCMID_I_14869 itcm_i_40878 40879 miraxanthin i 135909833 CS(=O)CCC(C(=O)O)N=C/C=C\1/CC(NC(=C1)C(=O)O)C(=O)O CS(=O)CCC(C(=O)O)N=C/C=C\1/CC(NC(=C1)C(=O)O)C(=O)O 0 TCMID_I_14871 itcm_i_40879 40880 miraxanthin ii 135438592 C\1C(NC(=C/C1=C/C=NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O C\1C(NC(=C/C1=C/C=NC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O 0 TCMID_I_14872 itcm_i_40880 40881 miraxanthin iii 135935708 C\1C(NC(=C/C1=C\C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O C\1C(NC(=C/C1=C\C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O 1 TCMID_I_14873 itcm_i_40881 40882 miraxanthin v 135926600 C\1[C@H](NC(=C/C1=C/C=NCCC2=CC(=C(C=C2)O)O)C(=O)[O-])C(=O)[O-] C\1[C@H](NC(=C/C1=C/C=NCCC2=CC(=C(C=C2)O)O)C(=O)[O-])C(=O)[O-] 1 TCMID_I_14874 itcm_i_40882 40883 miroestrol 165001 CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C 1 TCMID_I_14875 itcm_i_40883 40884 miserotoxin 107795 C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_14877 itcm_i_40884 40885 mitragynine 3034396 CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC 2 TCMID_I_14878 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C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CCCC(C5CC4)(C)C)C)C C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CCCC(C5CC4)(C)C)C)C 0 TCMID_I_15057 itcm_i_40909 40910 multiflorine 6918763 C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4 C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4 0 TCMID_I_15062 itcm_i_40910 40911 mupinensisone 158802 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO 0 TCMID_I_15070 itcm_i_40911 40912 muricatacin 10016749 CCCCCCCCCCCCC(C1CCC(=O)O1)O CCCCCCCCCCCCC(C1CCC(=O)O1)O 0 TCMID_I_15074 itcm_i_40912 40913 muricatin b 102149675 CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O 0 TCMID_I_15078 itcm_i_40913 40914 muricin a 11124830 CCCCCC(C(CCCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O 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11399084 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O 0 TCMID_I_15091 itcm_i_40919 40920 murraol 15593213 CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O 2 TCMID_I_15103 itcm_i_40920 40921 murrayacoumarin a 11405315 C/C(=C\COC1=CC(=CC2=C1C=CC(=O)O2)O)/CCC(C(C)(C)O)O C/C(=C\COC1=CC(=CC2=C1C=CC(=O)O2)O)/CCC(C(C)(C)O)O 2 TCMID_I_15106 itcm_i_40921 40922 musaroside 441866 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O 0 TCMID_I_15115 itcm_i_40922 40923 muscol 4284 CCN(CC)C(=O)C1=CC=CC(=C1)C CCN(CC)C(=O)C1=CC=CC(=C1)C 1 TCMID_I_15120 itcm_i_40923 40924 musennin 441933 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O 0 TCMID_I_15123 itcm_i_40924 40925 (+)-muurolan-4,7-peroxide 91749822 C[C@@H]1CC[C@@]2(C3[C@H]1CCC(C3)(OO2)C)C(C)C C[C@@H]1CC[C@@]2(C3[C@H]1CCC(C3)(OO2)C)C(C)C 0 TCMID_I_15131 itcm_i_40925 40926 myrciacitrin iii 10073779 CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O 2 TCMID_I_15141 itcm_i_40926 40927 myricanol 161779 COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O 2 TCMID_I_15152 itcm_i_40927 40928 myricarborin 102014133 COC1=CC2=CC3=C1O[C@H](CCCC2)CCC4=CC3=C(C=C4)O COC1=CC2=CC3=C1O[C@H](CCCC2)CCC4=CC3=C(C=C4)O 2 TCMID_I_15159 itcm_i_40928 40929 myricatin 73829914 C1=C(C=C(C(=C1O)O)OS(=O)(=O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1=C(C=C(C(=C1O)O)OS(=O)(=O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 TCMID_I_15160 itcm_i_40929 40930 myricetin-3,5,3'-trimethyl ether 44259711 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)OC COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)OC 3 TCMID_I_15178 itcm_i_40930 40931 myricolal 12313053 CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C=O)C CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C=O)C 0 TCMID_I_15179 itcm_i_40931 40932 myricoside 5281784 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O 2 TCMID_I_15181 itcm_i_40932 40933 myrioside a 101188263 C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@H]5[C@H](C[C@@H]8[C@]6(C7)[C@H](C[C@@H](C8(C)C)O)O)O)C)C C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@H]5[C@H](C[C@@H]8[C@]6(C7)[C@H](C[C@@H](C8(C)C)O)O)O)C)C 0 TCMID_I_15190 itcm_i_40933 40934 myrsinionoside a 10948765 C[C@@H]1CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C C[C@@H]1CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 0 TCMID_I_15202 itcm_i_40934 40935 myrtanol 521314 CC1(C2CCC(C1C2)CO)C CC1(C2CCC(C1C2)CO)C 0 TCMID_I_15210 itcm_i_40935 40936 myxoxanthophyll 101289785 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O 0 TCMID_I_15219 itcm_i_40936 40937 gilactone a 3084328 CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O 1 TCMID_I_15221 itcm_i_40937 40938 gilactone b 3084329 CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O 1 TCMID_I_15222 itcm_i_40938 40939 gilactone c 72505 CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O 1 TCMID_I_15223 itcm_i_40939 40940 gilactone d 3084330 CCC1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C CCC1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C 1 TCMID_I_15224 itcm_i_40940 40941 gilactone e 72504 CC(C)[C@@H]1C23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC[C@@H]([C@@]5(C(=O)O4)C)O)C CC(C)[C@@H]1C23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC[C@@H]([C@@]5(C(=O)O4)C)O)C 0 TCMID_I_15225 itcm_i_40941 40942 gilactone f 181498 CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C 0 TCMID_I_15226 itcm_i_40942 40943 kienone a 10012855 C=C/C=C(/CO)\C1=C(CCC1=O)CO C=C/C=C(/CO)\C1=C(CCC1=O)CO 0 TCMID_I_15234 itcm_i_40943 40944 ndazurine 3084902 C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)O C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)O 3 TCMID_I_15235 itcm_i_40944 40945 ndinine 12313091 COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O 2 TCMID_I_15237 itcm_i_40945 40946 ngustine 443687 C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5 C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5 1 TCMID_I_15238 itcm_i_40946 40947 rwedine 10356588 CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC 1 TCMID_I_15280 itcm_i_40947 40948 sunin 5320022 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O.[Cl-] C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O.[Cl-] 4 TCMID_I_15281 itcm_i_40948 40949 ucleamide a 12047478 C/C=C(\CO)/[C@@H]1C[C@H]2C3=C(CCN2C(=O)[C@H]1CO)C4=CC=CC=C4N3 C/C=C(\CO)/[C@@H]1C[C@H]2C3=C(CCN2C(=O)[C@H]1CO)C4=CC=CC=C4N3 2 TCMID_I_15284 itcm_i_40949 40950 uclechine 632456 COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4 COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4 3 TCMID_I_15289 itcm_i_40950 40951 uclecoside 195350 C=C[C@H]1[C@@H](OC(=C2C1=C[C@@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C=C[C@H]1[C@@H](OC(=C2C1=C[C@@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_15290 itcm_i_40951 40952 uclecosidine 129524 CC1=C(OC(=O)C2=C(N3CCC4=C([C@@H]3C=C12)NC5=CC=CC=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(OC(=O)C2=C(N3CCC4=C([C@@H]3C=C12)NC5=CC=CC=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 3 TCMID_I_15291 itcm_i_40952 40953 uclefine 320217 C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4 C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4 4 TCMID_I_15297 itcm_i_40953 40954 ucleoside a 10052120 C=C[C@@H]1[C@@H]2C=C3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 C=C[C@@H]1[C@@H]2C=C3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 2 TCMID_I_15302 itcm_i_40954 40955 ufoline 101223026 C1CN2C=CC3=C(C[C@H]2C4=C1C5=CC=CC=C5N4)C=CN=C3 C1CN2C=CC3=C(C[C@H]2C4=C1C5=CC=CC=C5N4)C=CN=C3 3 TCMID_I_15307 itcm_i_40955 40956 ulafine 14313083 C1CN2C(=C3C=CC4=CN=CC(=C43)C2=O)C5=C1C6=CC=CC=C6N5 C1CN2C(=C3C=CC4=CN=CC(=C43)C2=O)C5=C1C6=CC=CC=C6N5 4 TCMID_I_15308 itcm_i_40956 40957 negundoside 9935561 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O 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C[N+](=O)NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O C[N+](=O)NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O 0 TCMID_I_15378 itcm_i_40966 40967 neodictyolactone 6442201 C/C/1=C/CCC2=C(C(CC1)[C@H](C)CCC=C(C)C)C(=O)OC2 C/C/1=C/CCC2=C(C(CC1)[C@H](C)CCC=C(C)C)C(=O)OC2 0 TCMID_I_15383 itcm_i_40967 40968 neogermbudine 3037030 CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)O)O)O CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)O)O)O 0 TCMID_I_15387 itcm_i_40968 40969 neogermitrine 91799750 CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O 0 TCMID_I_15388 itcm_i_40969 40970 neohancoside a 131802 CC(=CCCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C CC(=CCCC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C 0 TCMID_I_15393 itcm_i_40970 40971 neohancoside b 6438795 C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/CO C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/CO 0 TCMID_I_15394 itcm_i_40971 40972 neoharringtonine 9984646 COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1OC(=O)[C@@](CC6=CC=CC=C6)(CC(=O)OC)O)OCO5 COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1OC(=O)[C@@](CC6=CC=CC=C6)(CC(=O)OC)O)OCO5 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198703 C[C@@H]1CC[C@]2(C13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O C[C@@H]1CC[C@]2(C13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O 0 TCMID_I_15423 itcm_i_40977 40978 neophellamuretin 101643010 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C 2 TCMID_I_15439 itcm_i_40978 40979 neoprotoveratrine 222158 CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O 0 TCMID_I_15443 itcm_i_40979 40980 neoquassin 72964 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC 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CN1CCC2=CCC3C(C21)C4=CC(=C(C(=C4C(O3)O)OC)OC)OC 1 TCMID_I_15487 itcm_i_40986 40987 neritaloside 44566654 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O 0 TCMID_I_15488 itcm_i_40987 40988 nervosanin a 70698018 CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C 0 TCMID_I_15499 itcm_i_40988 40989 nervosine 185529 CC(=CCC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H](O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5[C@@H]4CCC5)C CC(=CCC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H](O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5[C@@H]4CCC5)C 1 TCMID_I_15502 itcm_i_40989 40990 nigakihemiacetal c 328260 CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)O)C)O)O)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)O)C)O)O)C)C)OC 0 TCMID_I_15534 itcm_i_40990 40991 nigakihemiacetal e 102267540 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@@H]([C@@]([C@@H]4CC(O3)O)(C)O)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@@H]([C@@]([C@@H]4CC(O3)O)(C)O)O)C)C)OC 0 TCMID_I_15535 itcm_i_40991 40992 nigakihemiacetal f 101665330 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@H](O3)OC)C)O)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@H](O3)OC)C)O)O)C)C)OC 0 TCMID_I_15536 itcm_i_40992 40993 nigakilactone d 4998 CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC 0 TCMID_I_15540 | TCMID_I_17313 itcm_i_40993 40994 nigakilactone e 467798 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC)OC(=O)C)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OC)OC(=O)C)C)C)OC 0 TCMID_I_15541 itcm_i_40994 40995 nigakilactone h 467797 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OC)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@]4(CC(=O)O3)O)(C)O)OC)O)C)C)OC 0 TCMID_I_15544 itcm_i_40995 40996 nigellicine 11402337 CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C(=O)O CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C(=O)O 0 TCMID_I_15559 itcm_i_40996 40997 nigrolineaxanthone b 21576567 CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=CC(=C4CCC(C)(C)O)OC)O)C 3 TCMID_I_15566 itcm_i_40997 40998 nigrolineaxanthone c 21576568 CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O CC(C)(C(CC1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)OC)O)O 3 TCMID_I_15567 itcm_i_40998 40999 nigrolineaxanthone h 21576571 CC1(C=CC2=C3C(=CC(=C2O1)O)C(=O)C4=C(C=CC=C4O3)O)C CC1(C=CC2=C3C(=CC(=C2O1)O)C(=O)C4=C(C=CC=C4O3)O)C 3 TCMID_I_15572 itcm_i_40999 41000 nigrolineaxanthone i 21576572 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C=CC(O5)(C)C)O)C CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C=CC(O5)(C)C)O)C 3 TCMID_I_15573 itcm_i_41000 41001 nimbin 108058 CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C 1 TCMID_I_15592 itcm_i_41001 41002 nimbolide 100017 CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C 1 TCMID_I_15595 itcm_i_41002 41003 nimbolidin a 156753 CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5(C4[C@H]([C@@H]3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5(C4[C@H]([C@@H]3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C 2 TCMID_I_15596 itcm_i_41003 41004 nimbolidin e 101690768 C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]([C@@H]([C@H]3[C@H]2[C@@]1(CO3)C)OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]([C@@H]([C@H]3[C@H]2[C@@]1(CO3)C)OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)/C(=C/C)/C 1 TCMID_I_15600 itcm_i_41004 41005 ningpeisine 3082876 C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@@H]2CC[C@@H]3[C@H]([C@H]2C)C[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@@H]2CC[C@@H]3[C@H]([C@H]2C)C[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C 0 TCMID_I_15604 itcm_i_41005 41006 ningpeisinoside 197417 C[C@H]1CC[C@@H](N(C1)C)C(C)[C@@H]2CC[C@@H]3[C@H]([C@H]2C)C[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C C[C@H]1CC[C@@H](N(C1)C)C(C)[C@@H]2CC[C@@H]3[C@H]([C@H]2C)C[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C 0 TCMID_I_15605 itcm_i_41006 41007 nirtetralin 182644 COC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3 COC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3 2 TCMID_I_15615 itcm_i_41007 41008 nirurin 125896 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O 2 TCMID_I_15616 itcm_i_41008 41009 niruriside 70697928 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C 2 TCMID_I_15618 itcm_i_41009 41010 nitidine chloride 25659 C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-] C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-] 4 TCMID_I_15623 itcm_i_41010 41011 niveusin c 5281488 C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C 0 TCMID_I_15625 itcm_i_41011 41012 nominine 180000 C[C@H]1CC[C@H]([C@]2([C@@]1(CCC(=C)[C@@H]2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O C[C@H]1CC[C@H]([C@]2([C@@]1(CCC(=C)[C@@H]2CC3=CNC4=CC=CC=C43)C)CCC=C(C)C)O 2 TCMID_I_15649 itcm_i_41012 41013 norbadione a 54679293 C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC4=C5C(=C3)C(=O)OC5=C(C=C4C6=C(/C(=C(/C7=CC=C(C=C7)O)\C(=O)O)/OC6=O)O)O)O)/C(=O)O)O C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC4=C5C(=C3)C(=O)OC5=C(C=C4C6=C(/C(=C(/C7=CC=C(C=C7)O)\C(=O)O)/OC6=O)O)O)O)/C(=O)O)O 4 TCMID_I_15708 itcm_i_41013 41014 norbixin 5281249 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C 0 TCMID_I_15711 itcm_i_41014 41015 norcaesalpinin f 11675495 CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C(C2=O)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C)O CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C(C2=O)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C)O 1 TCMID_I_15713 itcm_i_41015 41016 norcinmolaurine 22217550 C1CN[C@@H](C2=CC3=C(C=C21)OCO3)CC4=CC=C(C=C4)O C1CN[C@@H](C2=CC3=C(C=C21)OCO3)CC4=CC=C(C=C4)O 2 TCMID_I_15718 itcm_i_41016 41017 nordentatin 5320206 CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C 2 TCMID_I_15728 itcm_i_41017 41018 norerythrostachaldine 5281283 C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C[C@@H]2O)(C)C=O)O)C C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C[C@@H]2O)(C)C=O)O)C 0 TCMID_I_15737 itcm_i_41018 41019 ent-17-norkauran-16-one 12740861 C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@@H](C3)C(=O)C4)(C)C C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CC[C@@H](C3)C(=O)C4)(C)C 0 TCMID_I_15758 itcm_i_41019 41020 29-norlanosterol 15101557 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C 0 TCMID_I_15764 itcm_i_41020 41021 n-norntenine 3084228 COC1=C(C2=C3C(CC4=CC5=C(C=C42)OCO5)NCCC3=C1)OC COC1=C(C2=C3C(CC4=CC5=C(C=C42)OCO5)NCCC3=C1)OC 2 TCMID_I_15770 itcm_i_41021 41022 nor-rubrofusarin 135453893 CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O 3 TCMID_I_15782 itcm_i_41022 41023 norrufescine 135778936 COC1=C(C(=C2C3=C(C=C(C=C3)O)C4=NC=CC1=C24)OC)OC COC1=C(C(=C2C3=C(C=C(C=C3)O)C4=NC=CC1=C24)OC)OC 3 TCMID_I_15783 itcm_i_41023 41024 norstephalagine 133381 COC1=C2C(=C3C4=CC=CC=C4C[C@@H]5C3=C1CCN5)OCO2 COC1=C2C(=C3C4=CC=CC=C4C[C@@H]5C3=C1CCN5)OCO2 2 TCMID_I_15788 itcm_i_41024 41025 norswertianolin 5281659 C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_15791 itcm_i_41025 41026 norvaline 65098 CCC[C@@H](C(=O)O)N CCC[C@@H](C(=O)O)N 0 TCMID_I_15805 itcm_i_41026 41027 notoginsenoside b 10558182 CC(=C)C(=O)CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O CC(=C)C(=O)CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_15810 itcm_i_41027 41028 notoginsenoside o 21674162 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)C 0 TCMID_I_15824 itcm_i_41028 41029 notoginsenoside q 21674164 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C 0 TCMID_I_15826 itcm_i_41029 41030 notoginsenoside s 21674165 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C 0 TCMID_I_15832 itcm_i_41030 41031 nuatigenin 440453 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO 0 TCMID_I_15846 itcm_i_41031 41032 nudaphantin 126011 CCOC1C2=CC(O1)CC3(C(O3)C4C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C CCOC1C2=CC(O1)CC3(C(O3)C4C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C 0 TCMID_I_15848 itcm_i_41032 41033 nudicaucin a 134715245 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_15849 itcm_i_41033 41034 nupharidine 9548786 C[C@H]1CC[C@H]2[C@@H](CC[C@H]([N@+]2(C1)[O-])C3=COC=C3)C C[C@H]1CC[C@H]2[C@@H](CC[C@H]([N@+]2(C1)[O-])C3=COC=C3)C 1 TCMID_I_15859 itcm_i_41034 41035 nyasicoside 10648327 C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 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ochraceolide a 386922 C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C 0 TCMID_I_15909 itcm_i_41040 41041 ochraceolide b 132186 C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4C(C2)OC(=O)C45CO5)CC[C@H]6[C@]3(CC[C@@H]7[C@@]6(CCC(=O)C7(C)C)C)C)C C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4C(C2)OC(=O)C45CO5)CC[C@H]6[C@]3(CC[C@@H]7[C@@]6(CCC(=O)C7(C)C)C)C)C 0 TCMID_I_15910 itcm_i_41041 41042 ochraceolide c 132187 C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4C(C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC(=O)[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4C(C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC(=O)[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C 0 TCMID_I_15911 itcm_i_41042 41043 ochrolifuanine a 215338 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 4 TCMID_I_15914 itcm_i_41043 41044 ocobullenone 197600 C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5 C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5 1 TCMID_I_15918 itcm_i_41044 41045 octabenzone 15797 CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O 2 TCMID_I_15922 itcm_i_41045 41046 erythro-2,3-octadecane-diol 5317210 CCCCCCCCCCCCCCCC(C(C)O)O CCCCCCCCCCCCCCCC(C(C)O)O 0 TCMID_I_15939 itcm_i_41046 41047 odonicin 14106499 CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)C CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(=O)C=CC2(C)C 0 TCMID_I_15978 itcm_i_41047 41048 odoratol 442440 COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O 2 TCMID_I_15988 itcm_i_41048 41049 odoratrin 6440500 CCC/C=C/C=C/C=C/C(=O)OC1C(C23C4CC(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C 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C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O 0 TCMID_I_15999 itcm_i_41053 41054 oenin 443652 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_16000 | TCMID_I_32328 itcm_i_41054 41055 oenothein b 16132398 C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 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olean-18-ene 15559503 C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C 0 TCMID_I_16028 itcm_i_41059 41060 olean-18-en-3-one 15559506 C[C@@]12CC[C@@]3([C@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C C[C@@]12CC[C@@]3([C@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C 0 TCMID_I_16033 itcm_i_41060 41061 oleanoglycotoxin a 170885 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 TCMID_I_16034 itcm_i_41061 41062 oleanolicacid 191720 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C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@H]1C[C@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CCC6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O 0 TCMID_I_16652 itcm_i_41127 41128 parillin 197977 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 0 TCMID_I_16654 itcm_i_41128 41129 parthenolide 7251185 C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C 0 TCMID_I_16663 itcm_i_41129 41130 parvifolin 6442684 C[C@@H]1CC/C=C(\CC2=C1C=C(C(=C2)C)O)/C C[C@@H]1CC/C=C(\CC2=C1C=C(C(=C2)C)O)/C 1 TCMID_I_16671 itcm_i_41130 41131 parvifolol a 10928798 C1=CC(=CC=C1[C@H]2[C@H]3[C@@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(O2)C=C(C=C6)O)O C1=CC(=CC=C1[C@H]2[C@H]3[C@@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(O2)C=C(C=C6)O)O 4 TCMID_I_16676 itcm_i_41131 41132 pasakbumin a 146159899 CC1=CC(=O)C([C@]2(C1CC3[C@]45C2[C@](C(C(=C)[C@@]4(C(C(=O)O3)O)O)O)(OC5)O)C)O.O.O CC1=CC(=O)C([C@]2(C1CC3[C@]45C2[C@](C(C(=C)[C@@]4(C(C(=O)O3)O)O)O)(OC5)O)C)O.O.O 0 TCMID_I_16681 itcm_i_41132 41133 pasakbumin b 13936703 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]6([C@@]4([C@H](C(=O)O3)O)O)CO6)O)(OC5)O)C)O CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]6([C@@]4([C@H](C(=O)O3)O)O)CO6)O)(OC5)O)C)O 0 TCMID_I_16682 itcm_i_41133 41134 pasakbumin c 13936707 C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=CC(=O)[C@H]4O)C)C)O)O C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=CC(=O)[C@H]4O)C)C)O)O 0 TCMID_I_16683 itcm_i_41134 41135 pasakbumin d 14589373 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(CO)O)O)(OC5)O)C)O 0 TCMID_I_16684 itcm_i_41135 41136 pastuchoside a 101358457 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 TCMID_I_16686 itcm_i_41136 41137 patchoulenone 5320424 CC1CCC2C(=O)C3=C(CCC13C2(C)C)C CC1CCC2C(=O)C3=C(CCC13C2(C)C)C 0 TCMID_I_16697 itcm_i_41137 41138 patchoulipyridine 101591279 CC1=NC2=C(C=C1)[C@@]3(CC[C@H](C2)C3(C)C)C CC1=NC2=C(C=C1)[C@@]3(CC[C@H](C2)C3(C)C)C 1 TCMID_I_16700 itcm_i_41138 41139 patrinoside 162135 CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_16708 itcm_i_41139 41140 patulone 136803273 CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C CC(=CCC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C 2 TCMID_I_16718 itcm_i_41140 41141 pectinolide e 101267305 C[C@@H]([C@](C[C@@H](/C=C/[C@H]1[C@H](C=CC(=O)O1)O)OC(=O)C)(O)OC(=O)C)OC(=O)C C[C@@H]([C@](C[C@@H](/C=C/[C@H]1[C@H](C=CC(=O)O1)O)OC(=O)C)(O)OC(=O)C)OC(=O)C 0 TCMID_I_16739 itcm_i_41141 41142 pectinolide h 11149842 CCCC[C@@H](/C=C\[C@@H]([C@@H]1C=CC(=O)O1)O)OC(=O)C CCCC[C@@H](/C=C\[C@@H]([C@@H]1C=CC(=O)O1)O)OC(=O)C 0 TCMID_I_16742 itcm_i_41142 41143 pedicularioside a 6449948 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 TCMID_I_16751 itcm_i_41143 41144 pegamine 135438111 C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO C1=CC=C2C(=C1)C(=O)NC(=N2)CCCO 2 TCMID_I_16756 itcm_i_41144 41145 peganine 72610 C1CN2CC3=CC=CC=C3N=C2C1O C1CN2CC3=CC=CC=C3N=C2C1O 1 TCMID_I_16758 | TCMID_I_23435 itcm_i_41145 41146 pelargonidin-3-galactoside 76326438 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-] C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-] 3 TCMID_I_16773 itcm_i_41146 41147 pelargoniin a 102509858 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(=O)C(CC6(C(=O)O3)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(=O)C(CC6(C(=O)O3)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 4 TCMID_I_16774 itcm_i_41147 41148 3,4,5,2',4'-pentahydroxychalcone 2763155 C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C(=C2)O)O)O C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C(=C2)O)O)O 2 TCMID_I_16830 itcm_i_41148 41149 (+)-3,5,7,3',5'-pentahydroxyflavanone 25073455 C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O 2 TCMID_I_16834 itcm_i_41149 41150 pentandroside f 101361935 C[C@@H](CCC([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H]([C@@H](C[C@]34C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)O)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@@H](CCC([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H]([C@@H](C[C@]34C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)O)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 TCMID_I_16869 itcm_i_41150 41151 peperovulcanone a 5320482 CCCC/C=C/CCCCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2O1)O CCCC/C=C/CCCCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2O1)O 2 TCMID_I_16894 itcm_i_41151 41152 (?)-perfora-1,7-diene 12153964 C[C@H]1CC=C([C@@H]2[C@@]1(CC=C(CC2)C)C)C C[C@H]1CC=C([C@@H]2[C@@]1(CC=C(CC2)C)C)C 0 TCMID_I_16898 itcm_i_41152 41153 perforamone a 11572850 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC3C(O3)(C)C CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC3C(O3)(C)C 2 TCMID_I_16899 itcm_i_41153 41154 perforamone c 11623431 CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC(C(=C)C)O CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CC(C(=C)C)O 2 TCMID_I_16901 itcm_i_41154 41155 pergularin 101974138 CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O 0 TCMID_I_16904 itcm_i_41155 41156 peridinin 5289155 C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O 0 TCMID_I_16909 itcm_i_41156 41157 perivine 6473766 C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34 C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34 2 TCMID_I_16953 itcm_i_41157 41158 persicarin 5487766 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O 3 TCMID_I_16977 itcm_i_41158 41159 peruvianoside iii 10327855 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O 3 TCMID_I_16987 itcm_i_41159 41160 petalostemumol 460682 CC(=CCC1=CC(=C(C(=C1C2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C CC(=CCC1=CC(=C(C(=C1C2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C 2 TCMID_I_16995 itcm_i_41160 41161 petasalbin methyl ether 78385403 CC1CCCC2C1(C(C3=C(C2)OC=C3C)OC)C CC1CCCC2C1(C(C3=C(C2)OC=C3C)OC)C 1 TCMID_I_16997 itcm_i_41161 41162 petasin 5281526 C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C 0 TCMID_I_16999 itcm_i_41162 41163 petasitenine 5281741 C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C 0 TCMID_I_17001 itcm_i_41163 41164 petasitin 12314130 C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O 0 TCMID_I_17002 itcm_i_41164 41165 petunidin-3-arabinoside 91810653 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-] COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-] 3 TCMID_I_17011 itcm_i_41165 41166 phalloidin 4752 CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O 2 TCMID_I_17026 itcm_i_41166 41167 phantomolin 5281493 CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C 0 TCMID_I_17028 itcm_i_41167 41168 phebalosin 188300 CC(=C)[C@@H]1[C@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC CC(=C)[C@@H]1[C@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC 2 TCMID_I_17037 itcm_i_41168 41169 l-phenylalanyl-l-serine anhydride 129639557 C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)OC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)N)N C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)OC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)N)N 2 TCMID_I_17081 itcm_i_41169 41170 phlegmanol a 11399295 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC(=C(C=C6)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC(=C(C=C6)O)O)C 1 TCMID_I_17134 itcm_i_41170 41171 phlegmariurine c 163967 CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1 CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1 0 TCMID_I_17142 itcm_i_41171 41172 phlomisflavoside a 101109943 C1[C@@]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(CO)O 3 TCMID_I_17151 itcm_i_41172 41173 phoyunbene a 11522311 COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O 2 TCMID_I_17182 itcm_i_41173 41174 phyllanthoside 6436218 C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@]4(CO4)[C@@H]5CC[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@]4(CO4)[C@@H]5CC[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O 1 TCMID_I_17202 itcm_i_41174 41175 phyllanthostatin a 128959 CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_17205 itcm_i_41175 41176 phyllanthusiin u 5320536 C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(=O)O6)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(=O)O6)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 4 TCMID_I_17210 itcm_i_41176 41177 phyllodulcin 146694 COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O 2 TCMID_I_17211 itcm_i_41177 41178 phyltetralin 11223782 COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC 2 TCMID_I_17217 itcm_i_41178 41179 physalin c 23597327 CC12CC(C3(C45C1C(=O)C(O4)(C6CC=C7CC=CC(=O)C7(C6CCC5(C(=O)O3)O)C)O)C)OC(=O)C2=C CC12CC(C3(C45C1C(=O)C(O4)(C6CC=C7CC=CC(=O)C7(C6CCC5(C(=O)O3)O)C)O)C)OC(=O)C2=C 0 TCMID_I_17227 itcm_i_41179 41180 physalin d 431071 CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C 0 TCMID_I_17228 itcm_i_41180 41181 physalin l 71307570 C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C 0 TCMID_I_17229 itcm_i_41181 41182 physalin m 15609522 CC1C(=O)OC2CC1(C3C(=O)C4(C5CC=C6C=CCC(=O)C6(C5CCC7(C3(C2(OC7=O)C)O4)O)C)O)C CC1C(=O)OC2CC1(C3C(=O)C4(C5CC=C6C=CCC(=O)C6(C5CCC7(C3(C2(OC7=O)C)O4)O)C)O)C 0 TCMID_I_17230 itcm_i_41182 41183 physanol a 102067218 CC[C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C CC[C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C 1 TCMID_I_17231 itcm_i_41183 41184 phytene-1,2-diol 124349839 C[C@@H](CCC[C@@H](C)CCCC(=C)[C@H](CO)O)CCCC(C)C C[C@@H](CCC[C@@H](C)CCCC(=C)[C@H](CO)O)CCCC(C)C 0 TCMID_I_17240 itcm_i_41184 41185 2z-phytene-1,15,20-triol 12080816 CC(CCCC(C)CCCC(C)(C)O)CCC/C(=C/CO)/CO CC(CCCC(C)CCCC(C)(C)O)CCC/C(=C/CO)/CO 0 TCMID_I_17241 itcm_i_41185 41186 phytocassane a 10313699 C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C 0 TCMID_I_17243 MOL005464 itcm_i_41186 41187 phytolaccoside d2 13878346 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_17256 itcm_i_41187 41188 phytolaccoside f 13878337 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O 0 TCMID_I_17257 itcm_i_41188 41189 picealactone a 11162686 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]4(C3=C(C2=O)OC4=O)C)C CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]4(C3=C(C2=O)OC4=O)C)C 1 TCMID_I_17261 itcm_i_41189 41190 picfeltarraenin ia 91884878 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O 0 TCMID_I_17280 itcm_i_41190 41191 picfeltarraenin ib 102120501 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O 0 TCMID_I_17281 itcm_i_41191 41192 picrasidine h 15341457 COC1=CN=C(C2=C1C3=CC=CC=C3N2)CC(CO)C(=O)C4=NC=C(C5=C4NC6=CC=CC=C65)OC COC1=CN=C(C2=C1C3=CC=CC=C3N2)CC(CO)C(=O)C4=NC=C(C5=C4NC6=CC=CC=C65)OC 6 TCMID_I_17286 itcm_i_41192 41193 picrasidine p 11042476 COC1=CC=CC2=C1NC3=CN=CC(=C23)OC COC1=CC=CC2=C1NC3=CN=CC(=C23)OC 3 TCMID_I_17294 itcm_i_41193 41194 picrasidine t 13946337 COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7O)OC COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7O)OC 6 TCMID_I_17297 itcm_i_41194 41195 picrasin e 182116 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)OCO5)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)OCO5)C)C)OC 0 TCMID_I_17301 itcm_i_41195 41196 picrasin g 182244 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@]4(CC(=O)O3)O)C)OC)C)C)O C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@]4(CC(=O)O3)O)C)OC)C)C)O 0 TCMID_I_17303 itcm_i_41196 41197 picrasinol a 101603252 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(O3)O)C)OC)OC(=O)C)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(O3)O)C)OC)OC(=O)C)C)C)OC 0 TCMID_I_17304 itcm_i_41197 41198 picrasinol b 184965 CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4CC(O3)O)C)OCO5)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4CC(O3)O)C)OCO5)C)C)OC 0 TCMID_I_17305 itcm_i_41198 41199 picrasinoside a 340011 C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC5C(C(C(C(O5)CO)O)O)O C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC5C(C(C(C(O5)CO)O)O)O 0 TCMID_I_17306 itcm_i_41199 41200 picrasinoside b 177201 CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)C)C)OC 0 TCMID_I_17307 itcm_i_41200 41201 picrasinoside c 177200 CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4CC(O3)OC6C(C(C(C(O6)CO)O)O)O)C)OCO5)C)C)OC CC1C=C(C(=O)C2(C1CC3C4(C2C5C(C(C4CC(O3)OC6C(C(C(C(O6)CO)O)O)O)C)OCO5)C)C)OC 0 TCMID_I_17308 itcm_i_41201 41202 picrasinoside d 44576018 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC 0 TCMID_I_17309 itcm_i_41202 41203 picrasinoside e 44576019 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC 0 TCMID_I_17310 itcm_i_41203 41204 picrasinoside g 44576020 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)C)C)OC 0 TCMID_I_17311 itcm_i_41204 41205 picrasinoside h 44576015 C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)OC(=O)C)OCO5)C)C)OC C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)OC(=O)C)OCO5)C)C)OC 0 TCMID_I_17312 itcm_i_41205 41206 picrinine 46229104 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC 1 TCMID_I_17315 itcm_i_41206 41207 picrodendrin a 3004155 CC(C)C1(C2C(C3(C4(C/C(=C(/CO)\OC)/C(=O)O4)C5C(C3(C1C(=O)O2)O)O5)C)OC)O CC(C)C1(C2C(C3(C4(C/C(=C(/CO)\OC)/C(=O)O4)C5C(C3(C1C(=O)O2)O)O5)C)OC)O 0 TCMID_I_17318 itcm_i_41207 41208 picrodendrin o 101630476 CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(C[C@H](C(=O)O4)C(C)O)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(C[C@H](C(=O)O4)C(C)O)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC 0 TCMID_I_17321 itcm_i_41208 41209 picropodophyllin-1-ethyl ether 129404 CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC 2 TCMID_I_17324 itcm_i_41209 41210 picropodophyllotoxin acetate 233299 CC(=O)O[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC CC(=O)O[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC 2 TCMID_I_17328 itcm_i_41210 41211 picrotoxinin 442292 CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C 0 TCMID_I_17335 itcm_i_41211 41212 pieceid-2''-o-coumarate 14731035 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O 3 TCMID_I_17338 itcm_i_41212 41213 pilocarpine 5910 CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C 1 TCMID_I_17346 itcm_i_41213 41214 pilosanone a 5387651 CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)C CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)C 0 TCMID_I_17350 itcm_i_41214 41215 pilosanone b 5387652 CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)CO CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)CO 0 TCMID_I_17351 itcm_i_41215 41216 piloside a 10627770 COC1=C(C(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)OCC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)OCC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 TCMID_I_17354 itcm_i_41216 41217 pilosidine 10096608 C1=CC(=C(C=C1[C@@H]2[C@H](O[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H](O[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O 2 TCMID_I_17356 itcm_i_41217 41218 pimelea factor p2 442073 C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO 1 TCMID_I_17360 itcm_i_41218 41219 pinidine 5281689 C/C=C/[C@H]1CCC[C@H](N1)C C/C=C/[C@H]1CCC[C@H](N1)C 0 TCMID_I_17376 itcm_i_41219 41220 (?)-pinocarvone 12314319 CC1([C@H]2C[C@@H]1C(=C)C(=O)C2)C CC1([C@H]2C[C@@H]1C(=C)C(=O)C2)C 0 TCMID_I_17388 MOL012613 itcm_i_41220 41221 piperaduncin b 442455 CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O 3 TCMID_I_17417 itcm_i_41221 41222 piperenol a 14890277 C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)O 2 TCMID_I_17433 itcm_i_41222 41223 piperitol 10247670 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O 2 TCMID_I_17439 itcm_i_41223 41224 piperitone oxide 92998 CC(C)C1CCC2(C(C1=O)O2)C CC(C)C1CCC2(C(C1=O)O2)C 0 TCMID_I_17443 itcm_i_41224 41225 pipermethystine 194391 CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2 CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2 1 TCMID_I_17448 itcm_i_41225 41226 piriferine 6443271 CC(C)C(=O)NC1CCCN1C(=O)/C=C/C2=CC=CC=C2 CC(C)C(=O)NC1CCCN1C(=O)/C=C/C2=CC=CC=C2 1 TCMID_I_17461 itcm_i_41226 41227 piscisoflavone a 5481230 CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C 3 TCMID_I_17467 itcm_i_41227 41228 pisiferanol 188496 CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O 1 TCMID_I_17473 itcm_i_41228 41229 (+)-plagiochiline w 21580503 C[C@@H]1COC=C2[C@H]1[C@@H]3[C@@H](C3(C)C)CC=C2C C[C@@H]1COC=C2[C@H]1[C@@H]3[C@@H](C3(C)C)CC=C2C 0 TCMID_I_17484 itcm_i_41229 41230 (+)-plagiochiline x 21580504 CC1=CC[C@H]2[C@H](C2(C)C)[C@@H]3C1=COCC3=C CC1=CC[C@H]2[C@H](C2(C)C)[C@@H]3C1=COCC3=C 0 TCMID_I_17485 itcm_i_41230 41231 plagiogyrin a 5459016 C1[C@@H]2[C@@H]3[C@@H](/C(=C\C4=CC=C(C=C4)O)/C(=O)O3)[C@@](O2)([C@H](O1)O)O C1[C@@H]2[C@@H]3[C@@H](/C(=C\C4=CC=C(C=C4)O)/C(=O)O3)[C@@](O2)([C@H](O1)O)O 1 TCMID_I_17487 itcm_i_41231 41232 plastoquinone 5375177 CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C 0 TCMID_I_17501 itcm_i_41232 41233 platanoside 6451113 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O 5 TCMID_I_17514 itcm_i_41233 41234 platyphyllonol 13347312 C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O 2 TCMID_I_17533 itcm_i_41234 41235 plaunol e 78385416 CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5 CC(=O)OC(CC12C3CC(C=C4C3(COC1O)C(CC2=C)OC4=O)O)C5=COC=C5 1 TCMID_I_17538 itcm_i_41235 41236 plectranthol a 10366500 CC(C)C1=C(C(=C2C3=CCC[C@]([C@]3(C=CC2=C1)C)(C)COC(=O)C4=CC(=C(C=C4)O)O)O)O CC(C)C1=C(C(=C2C3=CCC[C@]([C@]3(C=CC2=C1)C)(C)COC(=O)C4=CC(=C(C=C4)O)O)O)O 2 TCMID_I_17539 itcm_i_41236 41237 pleiocarpamine 5385014 C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC 2 TCMID_I_17541 itcm_i_41237 41238 pleniradin 442293 CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 0 TCMID_I_17543 itcm_i_41238 41239 pleuropyrone a 135482359 CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 TCMID_I_17545 itcm_i_41239 41240 (+)-plicamine 443740 CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC 2 TCMID_I_17546 itcm_i_41240 41241 plumericin 5281545 C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O 0 TCMID_I_17556 itcm_i_41241 41242 plumieride 72319 C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O 0 TCMID_I_17557 itcm_i_41242 41243 podolactone b 442078 C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O 0 TCMID_I_17576 itcm_i_41243 41244 podolide 99535 CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C 0 TCMID_I_17577 itcm_i_41244 41245 podophyllotoxin 10607 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O 2 TCMID_I_17578 itcm_i_41245 41246 pogostol 5320651 CC1CCC2C1CC(CCC2(C)O)C(=C)C CC1CCC2C1CC(CCC2(C)O)C(=C)C 0 TCMID_I_17587 itcm_i_41246 41247 polanrazine c 10970087 CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)SC CC(C)[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CNC3=CC=CC=C32)O)SC 2 TCMID_I_17591 itcm_i_41247 41248 pollistanol 441832 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5)O)C)C 0 TCMID_I_17604 itcm_i_41248 41249 polycaudoside a 100938152 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O 2 TCMID_I_17607 itcm_i_41249 41250 polygalacicacid 134159030 C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C 0 TCMID_I_17614 itcm_i_41250 41251 polygalolide a 101239052 COC1=C(C=CC(=C1)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5)O COC1=C(C=CC(=C1)C=C2[C@H]3[C@]45COC(=O)[C@@]4(CCO3)CC(C2=O)O5)O 1 TCMID_I_17623 itcm_i_41251 41252 polyphyllin f 71664512 C[C@@H]1CC[C@@]2([C@H]([C@H]3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H](C([C@H](O7)C)OC8[C@H]([C@@H]([C@@H]([C@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H](C([C@H](O7)C)OC8[C@H]([C@@H]([C@@H]([C@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 0 TCMID_I_17643 itcm_i_41252 41253 polyphyllin g 46200822 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 TCMID_I_17644 itcm_i_41253 41254 polypodoside a 147894 C[C@H]1CC[C@@H](O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)[C@H]3CC[C@H]4[C@@]3(CC[C@@H]5C4=CC(=O)[C@H]6[C@@]5(CC[C@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C C[C@H]1CC[C@@H](O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)[C@H]3CC[C@H]4[C@@]3(CC[C@@H]5C4=CC(=O)[C@H]6[C@@]5(CC[C@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C 0 TCMID_I_17649 itcm_i_41254 41255 polystachyne a 101022938 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@@H]3CC=C[C@H]4[C@@]15C[C@@H](O[C@H]5O2)C6=COC=C6 C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@@H]3CC=C[C@H]4[C@@]15C[C@@H](O[C@H]5O2)C6=COC=C6 1 TCMID_I_17668 itcm_i_41255 41256 polysyphorin 6439400 C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC 2 TCMID_I_17674 itcm_i_41256 41257 posterone a 115127 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O 0 TCMID_I_17686 itcm_i_41257 41258 posterone c 15249992 CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O 0 TCMID_I_17688 itcm_i_41258 41259 posteroside a 12314455 CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O)O CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O)O 0 TCMID_I_17689 itcm_i_41259 41260 porphyrin 66868 C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2 C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2 3 TCMID_I_17716 itcm_i_41260 41261 portulal 5281393 C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O 0 TCMID_I_17719 itcm_i_41261 41262 potamogetonin 5742898 C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CCC4=COC=C4)C(=O)OC2 C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CCC4=COC=C4)C(=O)OC2 1 TCMID_I_17728 itcm_i_41262 41263 powelline 443669 COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5 COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5 1 TCMID_I_17737 itcm_i_41263 41264 praelolide 163523 C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@@H]([C@@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@@H]([C@@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C 0 TCMID_I_17741 itcm_i_41264 41265 preisocalamendiol 12305705 C/C/1=C/CCC(=C)CC(=O)[C@@H](CC1)C(C)C C/C/1=C/CCC(=C)CC(=O)[C@@H](CC1)C(C)C 0 TCMID_I_17795 itcm_i_41265 41266 premarrubiin 168199 C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C 0 TCMID_I_17799 itcm_i_41266 41267 6-prenylringenin 155094 CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C 2 TCMID_I_17825 itcm_i_41267 41268 5'-prenylxanthohumol 23250008 CC(=CCC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)CC=C(C)C)O)C CC(=CCC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)CC=C(C)C)O)C 2 TCMID_I_17829 itcm_i_41268 41269 preorixine 176904 CC1(C(O1)CC2=C(C3=C(C4=C(C=C3)OCO4)N=C2OC)OC)C CC1(C(O1)CC2=C(C3=C(C4=C(C=C3)OCO4)N=C2OC)OC)C 2 TCMID_I_17830 itcm_i_41269 41270 pretazettine 73360 CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5 CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5 1 TCMID_I_17836 itcm_i_41270 41271 proacaciberin 656519 CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O 0 TCMID_I_17849 itcm_i_41271 41272 procurcumadiol 14633011 CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O 0 TCMID_I_17860 itcm_i_41272 41273 progoitrin 5281139 C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_17889 itcm_i_41273 41274 l-prolyl-l-proline anhydride 129641344 C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4 C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4 0 TCMID_I_17892 itcm_i_41274 41275 prometaphanine 91895299 CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC 1 TCMID_I_17894 itcm_i_41275 41276 1-propenyl-cyclohexane 316565 CC=CC1CCCCC1 CC=CC1CCCCC1 0 TCMID_I_17906 itcm_i_41276 41277 propenyl propyl disulfide 529904 CCCSSC=CC CCCSSC=CC 0 TCMID_I_17913 itcm_i_41277 41278 proscillaridin a 5284613 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O 1 TCMID_I_17937 itcm_i_41278 41279 prostaglandin e1 5280723 CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O 0 TCMID_I_17940 itcm_i_41279 41280 prostratin 454217 C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C 0 TCMID_I_17944 itcm_i_41280 41281 protopaxadiol 9920281 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C 0 TCMID_I_17967 MOL005285 itcm_i_41281 41282 protoverine 442982 C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O 0 TCMID_I_17982 itcm_i_41282 41283 provincialin 5281494 C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C 0 TCMID_I_17984 itcm_i_41283 41284 pr toxin 440907 C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C 0 TCMID_I_17985 itcm_i_41284 41285 pseudoaconine 78358520 CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC 0 TCMID_I_18002 itcm_i_41285 41286 pseudoaconitine 90478913 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 TCMID_I_18003 itcm_i_41286 41287 pseudoanisatin 182028 C[C@@H]1C[C@@H]([C@]2(C13CC(=O)[C@](C2(COC(=O)C3)C)(C)O)O)O C[C@@H]1C[C@@H]([C@]2(C13CC(=O)[C@](C2(COC(=O)C3)C)(C)O)O)O 0 TCMID_I_18004 itcm_i_41287 41288 pseudoconhydrine 120641 CCC[C@H]1CC[C@@H](CN1)O CCC[C@H]1CC[C@@H](CN1)O 0 TCMID_I_18009 itcm_i_41288 41289 pseudolycorine 443689 COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O 1 TCMID_I_18036 itcm_i_41289 41290 pseudomajucin 365774 C[C@@H]1[C@@H](CC23C1(CC(=O)O2)CC4([C@H](C3(CO4)C)C)O)O C[C@@H]1[C@@H](CC23C1(CC(=O)O2)CC4([C@H](C3(CO4)C)C)O)O 0 TCMID_I_18037 itcm_i_41290 41291 pseudomorphine 5488907 CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O 2 TCMID_I_18038 itcm_i_41291 41292 pseudoneolinderane 57400551 CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@](C2)(O4)C)C(=O)O3 CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@](C2)(O4)C)C(=O)O3 1 TCMID_I_18039 itcm_i_41292 41293 pseudostellarin a 10391309 C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O 1 TCMID_I_18050 itcm_i_41293 41294 pseudostellarin c 10328048 C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O 1 TCMID_I_18052 itcm_i_41294 41295 pseudostellarin d 164508 CC[C@H](C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C CC[C@H](C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C 1 TCMID_I_18053 itcm_i_41295 41296 pseudotropine 449293 CN1[C@@H]2CC[C@H]1CC(C2)O CN1[C@@H]2CC[C@H]1CC(C2)O 0 TCMID_I_18058 itcm_i_41296 41297 pseudoyohimbine 251562 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 TCMID_I_18060 itcm_i_41297 41298 pseurata a 70691855 C[C@@]12CC[C@H](C([C@H]1C[C@H]([C@]34C2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C)O C[C@@]12CC[C@H](C([C@H]1C[C@H]([C@]34C2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C)O 0 TCMID_I_18061 itcm_i_41298 41299 pseurata b 45272476 C[C@@]12CC[C@H](C([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O C[C@@]12CC[C@H](C([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O 0 TCMID_I_18062 itcm_i_41299 41300 psilostachyin c 97213 CC1CCC2C(C3(C1CCC(=O)O3)C)OC(=O)C2=C CC1CCC2C(C3(C1CCC(=O)O3)C)OC(=O)C2=C 0 TCMID_I_18069 itcm_i_41300 41301 psorospermin 126451 C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O 3 TCMID_I_18077 itcm_i_41301 41302 psychotridine 171175 CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C 5 TCMID_I_18080 itcm_i_41302 41303 psychotrine 65380 CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC 2 TCMID_I_18081 itcm_i_41303 41304 ptaquiloside 13962857 C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 TCMID_I_18084 itcm_i_41304 41305 ptelatoside a 13964506 C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O 1 TCMID_I_18085 itcm_i_41305 41306 ptelatoside b 13964509 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O 1 TCMID_I_18086 itcm_i_41306 41307 ptelatoside c 179108 C=CC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O C=CC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O 1 TCMID_I_18087 itcm_i_41307 41308 pterokaurane p1 132488069 C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)(C)C)O C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)(C)C)O 0 TCMID_I_18093 itcm_i_41308 41309 pterolactam 181561 COC1CCC(=O)N1 COC1CCC(=O)N1 0 TCMID_I_18098 itcm_i_41309 41310 pteroside 10476201 C1=CC(=CC=C1CC2=CC3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1CC2=CC3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_18101 itcm_i_41310 41311 pteroside c 169728 C[C@@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O C[C@@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O 1 TCMID_I_18106 itcm_i_41311 41312 pteroside p 148715 C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 1 TCMID_I_18110 itcm_i_41312 41313 pterosin a 135017 CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO 1 TCMID_I_18118 itcm_i_41313 41314 pterosin e 148588 C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C 1 TCMID_I_18122 itcm_i_41314 41315 pterosin g 169739 CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO 1 TCMID_I_18124 itcm_i_41315 41316 pterosin k 148420 CC1=CC2=C(C(=C1CCCl)C)C(=O)[C@](C2)(C)CO CC1=CC2=C(C(=C1CCCl)C)C(=O)[C@](C2)(C)CO 1 TCMID_I_18132 itcm_i_41316 41317 pterosin l 148421 CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@H]2O)(C)CO CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@H]2O)(C)CO 1 TCMID_I_18133 itcm_i_41317 41318 pterosin r 46848401 CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl 1 TCMID_I_18139 itcm_i_41318 41319 pterosupin 133775 C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 2 TCMID_I_18150 itcm_i_41319 41320 puberanidine 159335 CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N 1 TCMID_I_18154 itcm_i_41320 41321 pumiloside 10346314 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4 2 TCMID_I_18185 itcm_i_41321 41322 puqietinone 10693900 C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C 0 TCMID_I_18194 itcm_i_41322 41323 pusilatin c 10259971 C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)C6=C(C7=CC(=C6)CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)O)O 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C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C 0 TCMID_I_18243 itcm_i_41328 41329 pyrimidinone 68401 C1=CNC(=O)N=C1 C1=CNC(=O)N=C1 1 TCMID_I_18248 itcm_i_41329 41330 pyropheophorbide a 161456 CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C 0 TCMID_I_18258 itcm_i_41330 41331 pyrrolidine 31268 C1CCNC1 C1CCNC1 0 TCMID_I_18261 itcm_i_41331 41332 qianhucoumarin a 5320810 C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O 2 TCMID_I_18268 itcm_i_41332 41333 qianhucoumarin b 197634 CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O 2 TCMID_I_18269 itcm_i_41333 41334 qianhucoumarin c 196741 CC(=O)O[C@@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O CC(=O)O[C@@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O 2 TCMID_I_18270 itcm_i_41334 41335 qianhucoumarin e 131676021 C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 TCMID_I_18272 itcm_i_41335 41336 qingyangshengenin 90476678 CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O 1 TCMID_I_18277 itcm_i_41336 41337 quadrigemine a 172448 CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C 4 TCMID_I_18281 itcm_i_41337 41338 quadrigemine b 635745 CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=CC=CC=C21)C CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=CC=CC=C21)C 4 TCMID_I_18282 itcm_i_41338 41339 quassimarin 9871858 CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C CC[C@](C)(C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C 0 TCMID_I_18284 itcm_i_41339 41340 quercetin-3,4'-diglucoside 5320835 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 TCMID_I_18328 itcm_i_41340 41341 quercetin-3,7-diglucuronide 44259246 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)O)O 3 TCMID_I_18332 itcm_i_41341 41342 quercetin-7-methyl ether-3,3'-disulfate 44259605 COC1=CC(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O 3 TCMID_I_18362 itcm_i_41342 41343 quercetin-3-rhamnoside-7-glucoside 44259243 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O 3 TCMID_I_18372 itcm_i_41343 41344 quercetin-3-rutinoside-7-rhamnoside 44259176 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O 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C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4 C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4 3 TCMID_I_19747 itcm_i_41509 41510 serpentinine 5351576 C/C=C/1\CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39 C/C=C/1\CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39 5 TCMID_I_19748 itcm_i_41510 41511 serratanidine 442499 C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O C[C@]1(C[C@@H]([C@]23CCCN4[C@@]2(CCC4)C(=O)C[C@@H]3[C@H]1O)O)O 0 TCMID_I_19751 itcm_i_41511 41512 serratine 442500 C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O 0 TCMID_I_19756 itcm_i_41512 41513 sesaminone 158370 C1[C@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)C(=O)C4=CC5=C(C=C4)OCO5 C1[C@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)C(=O)C4=CC5=C(C=C4)OCO5 2 TCMID_I_19763 itcm_i_41513 41514 shihulimonin a 76419898 CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C 0 TCMID_I_19786 itcm_i_41514 41515 shikoccidin 13298861 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@]2(CC[C@H]([C@H]3O)C(=C)C4=O)O)O)C CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@]2(CC[C@H]([C@H]3O)C(=C)C4=O)O)O)C 0 TCMID_I_19791 itcm_i_41515 41516 shikokianin 101157456 CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(C)C 0 TCMID_I_19800 itcm_i_41516 41517 shizukanolide f 14287462 C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO 0 TCMID_I_19829 itcm_i_41517 41518 sibiricaxanthone a 21581292 C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O 3 TCMID_I_19841 itcm_i_41518 41519 sibiricinone a 21578056 C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3O)O)(CCCC2(C)C)C)O C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3O)O)(CCCC2(C)C)C)O 0 TCMID_I_19843 itcm_i_41519 41520 sideroxol 45269664 C[C@@]1(CCC[C@@]2([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)C)O)C)CO C[C@@]1(CCC[C@@]2([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)C)O)C)CO 0 TCMID_I_19858 itcm_i_41520 41521 sigmoidin a 73204 CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C 2 TCMID_I_19868 itcm_i_41521 41522 sigmoidin c 44424648 CC1(C=CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C CC1(C=CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C 2 TCMID_I_19871 itcm_i_41522 41523 sikkimotoxin 3010626 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC(=C(C=C24)OC)OC)O 2 TCMID_I_19873 itcm_i_41523 41524 sikokianin b 10076400 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O 4 TCMID_I_19875 itcm_i_41524 41525 simalikalactone d 15161842 CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C 0 TCMID_I_19884 itcm_i_41525 41526 simplexoside 443020 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 TCMID_I_19887 itcm_i_41526 41527 sictine 5321317 COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC 2 TCMID_I_19892 itcm_i_41527 41528 sinensol h 11006106 COC1=C(C2=C(C(=C1)O)C3=C(C(=C(C(=C3CC2)CC4=CC=C(C=C4)O)O)C5=CC=CC=C5)O)CC6=CC=C(C=C6)O COC1=C(C2=C(C(=C1)O)C3=C(C(=C(C(=C3CC2)CC4=CC=C(C=C4)O)O)C5=CC=CC=C5)O)CC6=CC=C(C=C6)O 5 TCMID_I_19915 itcm_i_41528 41529 sinigrin 23682211 C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] 0 TCMID_I_19919 itcm_i_41529 41530 sinocrassuloside i 21576988 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O 0 TCMID_I_19920 itcm_i_41530 41531 sinodielide a 14355827 CC1C2CCC(=C3CC=C(C3C2OC1=O)C)C CC1C2CCC(=C3CC=C(C3C2OC1=O)C)C 0 TCMID_I_19931 itcm_i_41531 41532 sipaucin a 101251407 C/C/1=C/CC[C@]2([C@H](O2)C[C@]3(CC1=O)[C@@](O3)(C)COC(=O)C)COC(=O)C C/C/1=C/CC[C@]2([C@H](O2)C[C@]3(CC1=O)[C@@](O3)(C)COC(=O)C)COC(=O)C 0 TCMID_I_19945 itcm_i_41532 41533 siphonol a 10952715 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)CO CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)CO 2 TCMID_I_19950 itcm_i_41533 41534 sitsirikine 3050539 COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3 COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3 2 TCMID_I_19984 itcm_i_41534 41535 slaframine 88363 CC(=O)O[C@H]1CCN2[C@H]1CC[C@@H](C2)N CC(=O)O[C@H]1CCN2[C@H]1CC[C@@H](C2)N 0 TCMID_I_20001 itcm_i_41535 41536 sobrerol 91463 CC1=CCC(CC1O)C(C)(C)O CC1=CCC(CC1O)C(C)(C)O 0 TCMID_I_20014 itcm_i_41536 41537 sodium syringate 23682464 COC1=CC(=CC(=C1O)OC)C(=O)[O-].[+] COC1=CC(=CC(=C1O)OC)C(=O)[O-].[+] 1 TCMID_I_20015 itcm_i_41537 41538 sodium ferulate 23669636 COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[+] COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[+] 1 TCMID_I_20016 itcm_i_41538 41539 solamin 8478 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-] CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-] 2 TCMID_I_20035 itcm_i_41539 41540 solanine 262500 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C 0 TCMID_I_20044 itcm_i_41540 41541 solapalmitenine 5321381 CCCCCCCCCCCCC/C=C/C(=O)N(CCCCN(C)C)CCCCN(C)C CCCCCCCCCCCCC/C=C/C(=O)N(CCCCN(C)C)CCCCN(C)C 0 TCMID_I_20046 itcm_i_41541 41542 songoramine 14526618 CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(=C)C7O)C(=O)C6 CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(=C)C7O)C(=O)C6 0 TCMID_I_20059 itcm_i_41542 41543 sorbarin 9824100 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O 3 TCMID_I_20086 itcm_i_41543 41544 sorbose 439192 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 0 TCMID_I_20088 itcm_i_41544 41545 soulattrolide 72978 C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C 3 TCMID_I_20093 itcm_i_41545 41546 soulieoside a 101345679 C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C 0 TCMID_I_20094 itcm_i_41546 41547 soyacerebroside i 11104507 CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O 0 TCMID_I_20097 itcm_i_41547 41548 spergulin a 101203689 CC(=O)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OS(=O)(=O)O)O)C)C)O)C)O)C)C CC(=O)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OS(=O)(=O)O)O)C)C)O)C)O)C)C 0 TCMID_I_20128 itcm_i_41548 41549 spicaledonine 14446182 CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C(C(C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C 1 TCMID_I_20141 itcm_i_41549 41550 spicataxine 102274219 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@@H](C5=CC=CC=C5)N(C)C)C)O)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@@H](C5=CC=CC=C5)N(C)C)C)O)OC(=O)C 1 TCMID_I_20143 itcm_i_41550 41551 spisaponin a 441951 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 TCMID_I_20150 itcm_i_41551 41552 spisaponin b 12442935 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C 0 TCMID_I_20151 itcm_i_41552 41553 spionoside b 11968952 C[C@@H](/C=C/[C@@]1(C2(CC(=O)CC1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H](/C=C/[C@@]1(C2(CC(=O)CC1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_20158 itcm_i_41553 41554 spiradine b 101289761 C[C@]12CCC[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C([C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7)O)O C[C@]12CCC[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C([C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7)O)O 0 TCMID_I_20160 itcm_i_41554 41555 spiradine c 101289760 CC(=O)OC1[C@@H]2C[C@@H]3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)C[C@]7([C@@H]5[C@](CCC6)(CN47)C)O CC(=O)OC1[C@@H]2C[C@@H]3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)C[C@]7([C@@H]5[C@](CCC6)(CN47)C)O 0 TCMID_I_20161 itcm_i_41555 41556 spiradine f 91895271 CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C CC(=O)O[C@H]1[C@@H]2[C@]3(CCC[C@@]24[C@@H]5C[C@@H]6CC[C@@]5([C@@H]1OC4N7[C@H]3OCC7)CC6=C)C 0 TCMID_I_20163 itcm_i_41556 41557 spiradine g 101593024 C[C@@]12CCC[C@]34[C@@H]1[C@H]([C@H](C56[C@@H]3C[C@H](CC5)C(=C)C6)OC4N7C2OCC7)O C[C@@]12CCC[C@]34[C@@H]1[C@H]([C@H](C56[C@@H]3C[C@H](CC5)C(=C)C6)OC4N7C2OCC7)O 0 TCMID_I_20164 itcm_i_41557 41558 spiramide 68186 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F 2 TCMID_I_20177 itcm_i_41558 41559 spirasine iv 128089 C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2 C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2 0 TCMID_I_20181 itcm_i_41559 41560 spirasine ix 128088 C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C(=O)[C@H](C[C@@H]6C4N5C2)C(=C)C7 C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C(=O)[C@H](C[C@@H]6C4N5C2)C(=C)C7 0 TCMID_I_20182 itcm_i_41560 41561 spirasine xi 128084 CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7 CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7 0 TCMID_I_20183 itcm_i_41561 41562 spirolucidine 442502 C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C 0 TCMID_I_20187 itcm_i_41562 41563 spiropachysine 209254 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C 1 TCMID_I_20189 itcm_i_41563 41564 squamocin 441612 CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O 0 TCMID_I_20224 itcm_i_41564 41565 squamostatin d 9986398 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O 0 TCMID_I_20231 itcm_i_41565 41566 staminol a 10628761 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C 2 TCMID_I_20242 itcm_i_41566 41567 staphidine 431675 CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C CC12CCCC34C1CCC56C3CC(CC5C4N(C2)C)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C 0 TCMID_I_20246 itcm_i_41567 41568 staphylionoside i 11774473 C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_20256 itcm_i_41568 41569 stauntoside a 101010461 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OC)O)O[C@H]5CC[C@@]6([C@H]7C/C=C/8\[C@@H]9CC(OC(=O)[C@@H]7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OC)O)O[C@H]5CC[C@@]6([C@H]7C/C=C/8\[C@@H]9CC(OC(=O)[C@@H]7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O 0 TCMID_I_20260 itcm_i_41569 41570 stegacin 299674 CC(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC CC(=O)O[C@H]1[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC 2 TCMID_I_20268 itcm_i_41570 41571 stemodin 11012233 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O 0 TCMID_I_20283 itcm_i_41571 41572 stemodinone 11055854 C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CC(=O)CC4(C)C)C)O C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CC(=O)CC4(C)C)C)O 0 TCMID_I_20285 itcm_i_41572 41573 sterekunthal a 636520 CC(=O)CC[C@H]1C=CC2=C([C@@]1(C)C=O)C(=O)C3=C(C2=O)C=CC(=C3)O CC(=O)CC[C@H]1C=CC2=C([C@@]1(C)C=O)C(=O)C3=C(C2=O)C=CC(=C3)O 1 TCMID_I_20317 itcm_i_41573 41574 sterekunthal b 5321500 C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=CC=CC=C5C(=O)[C@@]4([C@@]3(C)C=O)O2 C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=CC=CC=C5C(=O)[C@@]4([C@@]3(C)C=O)O2 1 TCMID_I_20318 itcm_i_41574 41575 sterequinone b 101260666 C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=C(C=C(C=C5)OC)C(=O)[C@@]4([C@@]3(C)C=O)O2 C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=C(C=C(C=C5)OC)C(=O)[C@@]4([C@@]3(C)C=O)O2 1 TCMID_I_20320 itcm_i_41575 41576 sterequinone c 101260667 CC1=C2C=C3C(=O)C4=CC=CC=C4C(=O)[C@@]3(C(=C2CC1)C)O CC1=C2C=C3C(=O)C4=CC=CC=C4C(=O)[C@@]3(C(=C2CC1)C)O 1 TCMID_I_20321 itcm_i_41576 41577 sterequinone e 101260668 CC1=C2C=C3C(=O)C4=C(C=C(C=C4)OC)C(=O)[C@@]3(C(=C2CC1)C)O CC1=C2C=C3C(=O)C4=C(C=C(C=C4)OC)C(=O)[C@@]3(C(=C2CC1)C)O 1 TCMID_I_20323 itcm_i_41577 41578 stevioside 442089 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 TCMID_I_20325 | TCMID_I_33553 itcm_i_41578 41579 7,24-stigmastadienol 129703395 C[C@H](CCC(=C(C)C)CCO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C C[C@H](CCC(=C(C)C)CCO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C 0 TCMID_I_20328 itcm_i_41579 41580 7,25-stigmastadienol 67584218 C[C@H](CC[C@@H](CCO)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C C[C@H](CC[C@@H](CCO)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCCC4)C)C 0 TCMID_I_20329 itcm_i_41580 41581 stigmasta-5,22-dien-3-one 129669142 CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 TCMID_I_20335 itcm_i_41581 41582 stigmasteryl ferulate 15056831 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C 1 TCMID_I_20360 itcm_i_41582 41583 stizophyllin 122990 CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](CC3C2=CCC4=C[C@H]([C@@H](C[C@]34C)O)O)O)C CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](CC3C2=CCC4=C[C@H]([C@@H](C[C@]34C)O)O)O)C 0 TCMID_I_20370 itcm_i_41583 41584 strictifolione 637166 C1C=CC(=O)O[C@H]1/C=C/C[C@H](C[C@@H](CCC2=CC=CC=C2)O)O C1C=CC(=O)O[C@H]1/C=C/C[C@H](C[C@@H](CCC2=CC=CC=C2)O)O 1 TCMID_I_20372 itcm_i_41584 41585 strobilanthin 163815 COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=CC=C3)OC4CC(C(O4)(CO)O)O 3 TCMID_I_20377 itcm_i_41585 41586 strophadogenin 11876172 C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O 0 TCMID_I_20379 itcm_i_41586 41587 strophanthidol 258412 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O 0 TCMID_I_20385 itcm_i_41587 41588 strophanthin 220861 CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O 0 TCMID_I_20386 itcm_i_41588 41589 strospeside 21636336 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O 0 TCMID_I_20390 itcm_i_41589 41590 strychnopentamine 6712640 CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O 4 TCMID_I_20399 itcm_i_41590 41591 styraxjaponoside a 11157094 COC1=C(C=CC(=C1)C([C@@H]2[C@H](COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=C(C=CC(=C1)C([C@@H]2[C@H](COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 TCMID_I_20404 itcm_i_41591 41592 subelliptenone h 101022947 CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C=C4C(C)(C)C=C)O)O)C CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C=C4C(C)(C)C=C)O)O)C 3 TCMID_I_20420 itcm_i_41592 41593 suchilactone 132350840 COC1=C(C=C(C=C1)C[C@H]\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)C[C@H]\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC 2 TCMID_I_20429 itcm_i_41593 41594 sudachinoid a 101718895 C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)OC)(C)C)C C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)OC)(C)C)C 0 TCMID_I_20432 itcm_i_41594 41595 suffruticosol a 101203677 C[C@]1(C2=C(C=C(C=C2O)O)[C@@]3(C4=C(C=C(C5=C4[C@@]1([C@]6([C@]5(C6)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C)O)O[C@]3(C)C9=CC=C(C=C9)O)C)C1=CC=C(C=C1)O C[C@]1(C2=C(C=C(C=C2O)O)[C@@]3(C4=C(C=C(C5=C4[C@@]1([C@]6([C@]5(C6)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C)O)O[C@]3(C)C9=CC=C(C=C9)O)C)C1=CC=C(C=C1)O 6 TCMID_I_20439 itcm_i_41595 41596 sugikurojin a 12116652 CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O 1 TCMID_I_20441 itcm_i_41596 41597 sulfuretin 5281295 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O 2 TCMID_I_20465 itcm_i_41597 41598 supinine 108053 C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O 0 TCMID_I_20472 itcm_i_41598 41599 surimensin 5281868 C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC 2 TCMID_I_20476 itcm_i_41599 41600 surinone a 10367557 C1CC(=O)C(=C([C@H]1O)O)C(=O)CCCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 C1CC(=O)C(=C([C@H]1O)O)C(=O)CCCCCCCCCCCCCCC2=CC3=C(C=C2)OCO3 1 TCMID_I_20477 itcm_i_41600 41601 surugatoxin 13870821 CC1(C(=O)N2C3=C(NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O CC1(C(=O)N2C3=C(NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O 2 TCMID_I_20480 itcm_i_41601 41602 swainsonine 51683 C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O 0 TCMID_I_20484 itcm_i_41602 41603 swertiajaposide b 101364022 C/C=C(\C1=C(C(=O)OCC1)CO)/O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C/C=C(\C1=C(C(=O)OCC1)CO)/O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 TCMID_I_20491 itcm_i_41603 41604 swertianolin 5281662 COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 TCMID_I_20495 itcm_i_41604 41605 swietephragmin a 101396719 C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3(C1([C@@H]4C56C7=CC(=O)O[C@H]([C@@]7(CCC5([C@@]3([C@H]2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)OC(=O)C)O)C C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3(C1([C@@H]4C56C7=CC(=O)O[C@H]([C@@]7(CCC5([C@@]3([C@H]2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)OC(=O)C)O)C 1 TCMID_I_20500 itcm_i_41605 41606 symlandine 5281753 C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O 0 TCMID_I_20509 itcm_i_41606 41607 symphytine 5281754 C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O 0 TCMID_I_20511 itcm_i_41607 41608 syneilesine 121493507 CCC1[C@@H]([C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C)O CCC1[C@@H]([C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C)O 0 TCMID_I_20535 itcm_i_41608 41609 syringafghanoside 102594856 C[C@H]1CC[C@@H]([C@H]1C(=O)O)[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C\C3=CC=CC=C3)O)O)O)C(=O)O C[C@H]1CC[C@@H]([C@H]1C(=O)O)[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C\C3=CC=CC=C3)O)O)O)C(=O)O 1 TCMID_I_20537 itcm_i_41609 41610 tabermine 5476758 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC 4 TCMID_I_20560 itcm_i_41610 41611 tabernthine 6326116 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC 2 TCMID_I_20561 itcm_i_41611 41612 tabersonine 20485 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC 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C[C@@H]1C=C2[C@@]([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@H]([C@@H]4OC(=O)C)O)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@H]([C@@H]4OC(=O)C)O)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_20572 itcm_i_41615 41616 taccalonolide g 102066112 C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3)[C@@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@](C3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4C3)[C@@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)O)OC(=O)C)C)([C@@](C(=O)O2)(C)O)C 0 TCMID_I_20573 itcm_i_41616 41617 taccalonolide h 102066113 C[C@@H]1C=C2[C@@](C3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)C5=C(C(=O)[C@]6(C[C@H]7[C@H](O7)[C@@H]([C@@]6([C@H]5[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)O)C)([C@@](C(=O)O2)(C)O)C 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itcm_i_41678 41679 teixidol 101997932 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C 0 TCMID_I_20889 itcm_i_41679 41680 telephiose a 16720662 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC(=O)C5=CC=CC=C5 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC(=O)C5=CC=CC=C5 2 TCMID_I_20891 itcm_i_41680 41681 telephiose b 101062513 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC=CC=C4)COC(=O)C)CO)OC(=O)C5=CC=CC=C5)O)O)O)O 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CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O 3 TCMID_I_20932 itcm_i_41685 41686 tenulin 227830 C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O 0 TCMID_I_20947 itcm_i_41686 41687 termiline 177562 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C)N(C)C 0 TCMID_I_20960 itcm_i_41687 41688 ternstroemiaside a 11274788 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O 0 TCMID_I_20964 itcm_i_41688 41689 terreside b 73157316 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1 0 TCMID_I_20985 itcm_i_41689 41690 testosterone 6013 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C 0 TCMID_I_21006 MOL001232 itcm_i_41690 41691 tetraacetylbrazilin 192761 CC(=O)OC1=CC2=C(C=C1)C3C4=CC(=C(C=C4CC3(CO2)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC1=CC2=C(C=C1)C3C4=CC(=C(C=C4CC3(CO2)OC(=O)C)OC(=O)C)OC(=O)C 2 TCMID_I_21017 itcm_i_41691 41692 tetradymol 442401 C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O C[C@H]1CCC[C@]2([C@@]1(CC3=C(C2)OC=C3C)C)O 1 TCMID_I_21035 itcm_i_41692 41693 tetrahydroharmine 159809 CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC 2 TCMID_I_21054 itcm_i_41693 41694 tetrahydropalmatine 5417 COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC 2 TCMID_I_21061 | TCMID_I_30035 itcm_i_41694 41695 3,2',4',6'-tetrahydroxy-4,3'-dimethoxy chalcone 20980941 COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)O)OC)O)O COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)O)OC)O)O 2 TCMID_I_21077 itcm_i_41695 41696 1,3,5,6-tetrahydroxy-2-isoprenylxanthone 129716125 CC(=C)C=CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)O)O CC(=C)C=CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)O)O 3 TCMID_I_21106 itcm_i_41696 41697 tetrahymanol 168951 C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C 0 TCMID_I_21158 itcm_i_41697 41698 n1,n5,n10,n14-tetrakis[3-(4-hydroxyphenyl)-2-propenoyl]-1,5,10,14-tetraazatetradecane 85043318 C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O C1=CC(=CC=C1C=CC(=O)NCCCN(CCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)C(=O)C=CC4=CC=C(C=C4)O)O 4 TCMID_I_21160 itcm_i_41698 41699 tetramethyl diaminobutane 23202045 CC(C(C)(C(C)(C)C)N)N CC(C(C)(C(C)(C)C)N)N 0 TCMID_I_21179 itcm_i_41699 41700 2,2,4,4-tetramethyl-6-(2-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione 59518515 CCC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C CCC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C 0 TCMID_I_21182 itcm_i_41700 41701 tetrodotoxin 11174599 C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O 0 TCMID_I_21195 itcm_i_41701 41702 teuctosin 641744 C[C@@H]1C[C@H]([C@]23COC(=O)[C@@]1([C@H]2CC[C@@H]([C@]34CO4)OC(=O)C)C[C@H](C5=COC=C5)O)O C[C@@H]1C[C@H]([C@]23COC(=O)[C@@]1([C@H]2CC[C@@H]([C@]34CO4)OC(=O)C)C[C@H](C5=COC=C5)O)O 1 TCMID_I_21206 itcm_i_41702 41703 teulolin a 100938047 C[C@@H]1[C@H]([C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2CO)CO)O)O C[C@@H]1[C@H]([C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2CO)CO)O)O 1 TCMID_I_21210 itcm_i_41703 41704 teuquadrin b 158803 CC1CC2[C@@]3(C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2)COC(=O)C CC1CC2[C@@]3(C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2)COC(=O)C 1 TCMID_I_21213 itcm_i_41704 41705 teuvincenone e 132556482 CC1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC(=O)C(=C(C4=CC3=O)C)C)C)O CC1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC(=O)C(=C(C4=CC3=O)C)C)C)O 1 TCMID_I_21215 itcm_i_41705 41706 thalcimine 362568 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 4 TCMID_I_21218 itcm_i_41706 41707 thalfinine 181110 CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC 4 TCMID_I_21219 | TCMID_I_32053 itcm_i_41707 41708 thalicberine 200148 CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC 4 TCMID_I_21224 itcm_i_41708 41709 thalicoside a 441952 C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O 0 TCMID_I_21227 itcm_i_41709 41710 thalicrine 122728 CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC 4 TCMID_I_21228 itcm_i_41710 41711 thalicthuberine 11245138 CN(C)CCC1=CC(=C(C2=C1C=CC3=CC4=C(C=C32)OCO4)OC)OC CN(C)CCC1=CC(=C(C2=C1C=CC3=CC4=C(C=C32)OCO4)OC)OC 3 TCMID_I_21231 itcm_i_41711 41712 thalidezine 320711 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC 4 TCMID_I_21237 itcm_i_41712 41713 thalifendine 3084288 COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O 3 TCMID_I_21238 itcm_i_41713 41714 thaliporphine 100020 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC 2 TCMID_I_21243 itcm_i_41714 41715 thannilign 466077 COC1=CC(=C(C=C1)CC(CO)(C(=C)CC2=CC=C(C=C2)O)O)O COC1=CC(=C(C=C1)CC(CO)(C(=C)CC2=CC=C(C=C2)O)O)O 2 TCMID_I_21257 itcm_i_41715 41716 thapoxepine a 76315894 CC(C)C(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@@](OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)O)C6=CC=CC=C6 CC(C)C(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@@](OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)O)C6=CC=CC=C6 3 TCMID_I_21258 itcm_i_41716 41717 thapsigargin 446378 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O 0 TCMID_I_21263 itcm_i_41717 41718 theaflavin 3,3'-digallate 135403795 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 TCMID_I_21264 itcm_i_41718 41719 theanine 439378 CCNC(=O)CC[C@@H](C(=O)O)N CCNC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_21265 itcm_i_41719 41720 theasaponin e1 9920037 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C 0 TCMID_I_21267 itcm_i_41720 41721 theasaponin e2 100928210 C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O 0 TCMID_I_21268 itcm_i_41721 41722 theasinensin a 442543 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 TCMID_I_21274 itcm_i_41722 41723 theaspirone 5321925 CC1CCC2(O1)C(=CC(=O)CC2(C)C)C CC1CCC2(O1)C(=CC(=O)CC2(C)C)C 0 TCMID_I_21275 itcm_i_41723 41724 thelephantin e 139583228 C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O)O C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O)O 5 TCMID_I_21281 itcm_i_41724 41725 thelephantin i 21577381 COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)O COC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)O 3 TCMID_I_21285 itcm_i_41725 41726 theophylline 2153 CN1C2=C(C(=O)N(C1=O)C)NC=N2 CN1C2=C(C(=O)N(C1=O)C)NC=N2 2 TCMID_I_21296 itcm_i_41726 41727 theraphin b 10023167 CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O)O CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O)O 2 TCMID_I_21298 itcm_i_41727 41728 thermopsine 638234 C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O 1 TCMID_I_21302 itcm_i_41728 41729 thevetin a 441873 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_21309 itcm_i_41729 41730 thevetin b 441850 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_21310 itcm_i_41730 41731 threono-1,4-lactone 10351686 C1[C@H]([C@@H](C(=O)O1)O)O C1[C@H]([C@@H](C(=O)O1)O)O 0 TCMID_I_21327 itcm_i_41731 41732 tinosposide a 21577102 COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)OC COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)OC 2 TCMID_I_21384 itcm_i_41732 41733 tinyatoxin 76972186 C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C 2 TCMID_I_21386 itcm_i_41733 41734 tohogenol 101528287 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H](C3(C)C)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H](C3(C)C)O)C 0 TCMID_I_21409 itcm_i_41734 41735 tokoronin 441898 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)C)OC1 0 TCMID_I_21412 itcm_i_41735 41736 toluccanolide a 11637386 C[C@H]1CCC=C2[C@@]1([C@@H](C3=C(C(=O)O[C@@H]3C2)C)O)C C[C@H]1CCC=C2[C@@]1([C@@H](C3=C(C(=O)O[C@@H]3C2)C)O)C 0 TCMID_I_21413 itcm_i_41736 41737 tomatidenol 5250 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1 0 TCMID_I_21417 itcm_i_41737 41738 tomatidine 65576 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 0 TCMID_I_21418 itcm_i_41738 41739 tomatine 28523 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 0 TCMID_I_21419 itcm_i_41739 41740 tomentolide b 5321974 CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C 2 TCMID_I_21423 itcm_i_41740 41741 tomentosin? 131752587 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=CC(=C(C(=C3O)O)O)C(=O)O1)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O C1C(C(OC(=O)C2=CC(=C(C(=C2C3=CC(=C(C(=C3O)O)O)C(=O)O1)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O 4 TCMID_I_21428 itcm_i_41741 41742 torilin 6450226 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C 0 TCMID_I_21440 itcm_i_41742 41743 torvanol a 70697823 COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+] COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+] 2 TCMID_I_21452 itcm_i_41743 41744 torvogenin 11554175 C[C@H]1C[C@H]([C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O C[C@H]1C[C@H]([C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O 0 TCMID_I_21453 itcm_i_41744 41745 torvoside h 70697829 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 TCMID_I_21454 itcm_i_41745 41746 torvoside j 90658662 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC4C(CC[C@]5(C4CC6C5[C@@H](C7(O6)C(CC(CO7)C)O)C)C)[C@@]8([C@@H]3C[C@H](CC8)O)C)C)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC4C(CC[C@]5(C4CC6C5[C@@H](C7(O6)C(CC(CO7)C)O)C)C)[C@@]8([C@@H]3C[C@H](CC8)O)C)C)O)O)O)O 0 TCMID_I_21455 itcm_i_41746 41747 torvoside l 101371876 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@]18[C@@H](CC(CO8)C)O C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@]18[C@@H](CC(CO8)C)O 0 TCMID_I_21457 itcm_i_41747 41748 toxiferine i 5281411 C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2 C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2 2 TCMID_I_21469 itcm_i_41748 41749 toxyl angelate 11953921 C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C 1 TCMID_I_21471 itcm_i_41749 41750 tremuloidin 3083619 C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O 2 TCMID_I_21494 itcm_i_41750 41751 tribulusamide a 5322012 COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O 4 TCMID_I_21530 itcm_i_41751 41752 trichodermin 20806 CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)C)C)C CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)C)C)C 0 TCMID_I_21543 itcm_i_41752 41753 trichodesmine 119040 CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O 0 TCMID_I_21544 itcm_i_41753 41754 trichokaurin 91884741 CC(=O)O[C@H]1[C@@H]2[C@]3(CO[C@]1([C@@]45[C@@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O CC(=O)O[C@H]1[C@@H]2[C@]3(CO[C@]1([C@@]45[C@@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)[C@@H](CCC2(C)C)O 0 TCMID_I_21545 itcm_i_41754 41755 trichorabdal a 13241286 CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C 0 TCMID_I_21547 itcm_i_41755 41756 trichorabdal b 122739 CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)C CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)C 0 TCMID_I_21548 itcm_i_41756 41757 trichorabdal c 198613 CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C 0 TCMID_I_21549 itcm_i_41757 41758 trichorabdal h 10431325 CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C 0 TCMID_I_21556 itcm_i_41758 41759 trichosatine 134715057 CC(=NCC(COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)C3=CC=CC=C3 CC(=NCC(COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O)C3=CC=CC=C3 3 TCMID_I_21559 itcm_i_41759 41760 trichothecin 12444502 C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3 C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC(=O)C(=C[C@H]4O2)C)C)C)CO3 0 TCMID_I_21561 itcm_i_41760 41761 trichotomine 442120 C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O 4 TCMID_I_21562 itcm_i_41761 41762 tricolorin a 10418553 CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O 0 TCMID_I_21575 itcm_i_41762 41763 trifoliolasine a 101341023 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C(C)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N 1 TCMID_I_21619 itcm_i_41763 41764 trigoneoside viii 74029860 CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O 0 TCMID_I_21657 itcm_i_41764 41765 2',4',4-trihydroxy-3'-[2-hydroxy-7-methyl-3-methylene-6-octaenyl]chalcone 72812157 CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C CC(=CCCC(=C)C(CC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C 2 TCMID_I_21733 itcm_i_41765 41766 1,3,8-trihydroxy-2-methoxyxanthone 14756212 COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)O COC1=C(C2=C(C=C1O)OC3=CC=CC(=C3C2=O)O)O 3 TCMID_I_21776 itcm_i_41766 41767 3,5,3'-triiodothyronine 5920 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O 2 TCMID_I_21852 itcm_i_41767 41768 trillenoside a 73319444 CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O 0 TCMID_I_21857 itcm_i_41768 41769 trilobatin 6451798 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 TCMID_I_21862 itcm_i_41769 41770 trilobatin h 101231537 C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2C(CO)O)C(=O)O)OC(=O)C3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC(C(CC(=O)O)O)C(C(CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2C(CO)O)C(=O)O)OC(=O)C3[C@@H](C4=CC(=C(C=C4C=C3C(=O)OC(C(CC(=O)O)O)C(C(CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O 3 TCMID_I_21867 itcm_i_41770 41771 trilobatin i 101231538 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C(CC(=O)O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H](C2C(=O)O[C@@H]4C=C(O[C@@H]([C@@H]4OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(CO)O)C(=O)O)C6=CC(=C(C=C6)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)C(CC(=O)O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H](C2C(=O)O[C@@H]4C=C(O[C@@H]([C@@H]4OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(CO)O)C(=O)O)C6=CC(=C(C=C6)O)O)O)O)O)O 3 TCMID_I_21868 itcm_i_41771 41772 trilobinine 124355908 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC(=C4)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC(=C4)OC)O)O)OC)C 2 TCMID_I_21872 itcm_i_41772 41773 trilobolide 5281503 CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C 0 TCMID_I_21873 itcm_i_41773 41774 2,4,5-trimethoxycinmicacid 91131 COC1=CC(=C(C=C1C=CC(=O)O)OC)OC COC1=CC(=C(C=C1C=CC(=O)O)OC)OC 1 TCMID_I_21885 itcm_i_41774 41775 3,6,7-trimethoxyphenthroindolizidine 129664432 COC1CCC2N1CC(C3=C2C=CC4=C3C(=CC5=CC=CC=C45)OC)OC COC1CCC2N1CC(C3=C2C=CC4=C3C(=CC5=CC=CC=C45)OC)OC 3 TCMID_I_21905 itcm_i_41775 41776 4-(2,4,5-trimethoxyphenyl)-but-1,3-diene 85447604 COC1=CC(=C(C=C1C=CC=C)OC)OC COC1=CC(=C(C=C1C=CC=C)OC)OC 1 TCMID_I_21908 itcm_i_41776 41777 trimethylamine oxide 1145 C[N+](C)(C)[O-] C[N+](C)(C)[O-] 0 TCMID_I_21924 itcm_i_41777 41778 3,6,6-trimethyl-bicyclo[3.1.1]-2-heptene 107349 CC1=CC2CC(C1)C2(C)C CC1=CC2CC(C1)C2(C)C 0 TCMID_I_21928 itcm_i_41778 41779 2,2,6-trimethyl cyclohexanone 17000 CC1CCCC(C1=O)(C)C CC1CCCC(C1=O)(C)C 0 TCMID_I_21933 itcm_i_41779 41780 trimethylgalloylglucose 129641898 C[C@@]([C@@H](CO)O)([C@@](C)([C@](C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O C[C@@]([C@@H](CO)O)([C@@](C)([C@](C)(C(=O)C(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O 1 TCMID_I_21943 itcm_i_41780 41781 triricinolein 11764524 CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC 0 TCMID_I_22012 itcm_i_41781 41782 tropine 8424 CN1C2CCC1CC(C2)O CN1C2CCC1CC(C2)O 0 TCMID_I_22034 itcm_i_41782 41783 tropinone 79038 CN1C2CCC1CC(=O)C2 CN1C2CCC1CC(=O)C2 0 TCMID_I_22035 itcm_i_41783 41784 tropolone 10789 C1=CC=C(C(=O)C=C1)O C1=CC=C(C(=O)C=C1)O 1 TCMID_I_22036 itcm_i_41784 41785 trypargine 187306 C1CN[C@H](C2=C1C3=CC=CC=C3N2)CCCN=C(N)N C1CN[C@H](C2=C1C3=CC=CC=C3N2)CCCN=C(N)N 2 TCMID_I_22041 itcm_i_41785 41786 tr-saponin b 131751713 CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C 0 TCMID_I_22046 itcm_i_41786 41787 tr-saponin c 131751714 CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)/C(=C\C)/C CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)/C(=C\C)/C 0 TCMID_I_22047 itcm_i_41787 41788 tsugafolin 45273057 COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O 2 TCMID_I_22051 itcm_i_41788 41789 tubeimoside c 101130897 C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@H]7[C@]([C@@]6(C[C@H]5O)C)(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@H]7[C@]([C@@]6(C[C@H]5O)C)(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O 0 TCMID_I_22058 itcm_i_41789 41790 tuberoside a 102036831 C[C@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C C[C@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C 0 TCMID_I_22063 itcm_i_41790 41791 tubuloside e 21629995 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O 2 TCMID_I_22081 itcm_i_41791 41792 tulipinolide 5281504 C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2 0 TCMID_I_22087 itcm_i_41792 41793 tuliposide a 108011 C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_22088 itcm_i_41793 41794 tuliposide b 441643 C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_22089 itcm_i_41794 41795 tunicatachalcone 5324259 CC(=CCC1(C(=O)C=C(/C(=C(\C=C\C2=CC=CC=C2)/O)/C1=O)OC)CC=C(C)C)C CC(=CCC1(C(=O)C=C(/C(=C(\C=C\C2=CC=CC=C2)/O)/C1=O)OC)CC=C(C)C)C 1 TCMID_I_22094 itcm_i_41795 41796 turanose 5460935 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O 0 TCMID_I_22102 itcm_i_41796 41797 turraflorin a 12150033 CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@@H]([C@@]2([C@H]1OC(=O)C)C)C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@@H]([C@@]2([C@H]1OC(=O)C)C)C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C 1 TCMID_I_22114 itcm_i_41797 41798 tylocrebrine 246845 COC1=C(C2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC COC1=C(C2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC 3 TCMID_I_22130 itcm_i_41798 41799 tylophorine 92114 COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC 3 TCMID_I_22135 itcm_i_41799 41800 typhaneoside 14353383 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 TCMID_I_22138 itcm_i_41800 41801 tyrolobibenzyl f 101243539 C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 TCMID_I_22145 itcm_i_41801 41802 udosaponin b 21635582 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O 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C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6 C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6 0 TCMID_I_22344 itcm_i_41825 41826 vellosimine 11266327 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O 2 TCMID_I_22352 itcm_i_41826 41827 velutinoside i 21576515 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O 2 TCMID_I_22354 itcm_i_41827 41828 velstonine 821468 COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4 COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4 1 TCMID_I_22358 itcm_i_41828 41829 venetine 73061 COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 2 TCMID_I_22359 itcm_i_41829 41830 ventilagolin 136170966 CC1C2=C(C=C(O1)C)C(=C3C(=C2O)C(=O)C(=C(C3=O)OC)O)OC CC1C2=C(C=C(O1)C)C(=C3C(=C2O)C(=O)C(=C(C3=O)OC)O)OC 1 TCMID_I_22361 itcm_i_41830 41831 veprisinium 133280 CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O 2 TCMID_I_22364 itcm_i_41831 41832 veracevine 442986 C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O 0 TCMID_I_22366 itcm_i_41832 41833 veratramine 6070 C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O 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itcm_i_41909 41910 xanthochymusside 78187444 C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O 4 TCMID_I_22744 | TCMID_I_32235 itcm_i_41910 41911 xanthohumol i 12986068 CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O CC(C)(C1CC2=C(O1)C(=C(C=C2O)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O 2 TCMID_I_22751 itcm_i_41911 41912 xanthommatin 98312 C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N 2 TCMID_I_22753 itcm_i_41912 41913 xanthoperol 12305710 CC(C)C1=C(C=C2C(=C1)C(=O)C(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)C(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O 1 TCMID_I_22754 itcm_i_41913 41914 xanthoplanine 14262868 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C 2 TCMID_I_22755 itcm_i_41914 41915 xanthopterin 135403800 C1=NC2=C(C(=O)NC(=N2)N)NC1=O C1=NC2=C(C(=O)NC(=N2)N)NC1=O 2 TCMID_I_22756 itcm_i_41915 41916 xanthoxylol 130679 COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O 2 TCMID_I_22763 itcm_i_41916 41917 xerophilusin a 10046803 CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@]4(OC6O3)O)O)(C)C)C(=O)C2=C CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@]4(OC6O3)O)O)(C)C)C(=O)C2=C 0 TCMID_I_22770 itcm_i_41917 41918 xerophilusin b 70697982 CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CC[C@@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)C CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CC[C@@H]([C@@H]5OC3O4)C(=C)C6=O)O)O)C 0 TCMID_I_22771 itcm_i_41918 41919 xerophilusin g 91895323 CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C 0 TCMID_I_22776 itcm_i_41919 41920 xerophilusin i 10360382 CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C 0 TCMID_I_22777 itcm_i_41920 41921 xerophilusin j 636910 CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@H]3O)O)O)(C)C CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@H]3O)O)O)(C)C 0 TCMID_I_22778 itcm_i_41921 41922 yamogenin 3-o-neohesperidoside 441901 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 0 TCMID_I_22864 itcm_i_41922 41923 yiamoloside b 441956 C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC 0 TCMID_I_22887 itcm_i_41923 41924 yomogin 174865 CC1=C2C[C@H]3[C@@H](C[C@]2(C=CC1=O)C)OC(=O)C3=C CC1=C2C[C@H]3[C@@H](C[C@]2(C=CC1=O)C)OC(=O)C3=C 0 TCMID_I_22907 itcm_i_41924 41925 yononin 101699631 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)OC7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)OC7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)OC1 0 TCMID_I_22909 itcm_i_41925 41926 yopaaoside a 101182498 COC1=C(C=CC(=C1)C(=O)C2=C[C@@]3([C@@H]4[C@H]([C@H]5[C@@H]3O5)C(=CO[C@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)OC2=O)O COC1=C(C=CC(=C1)C(=O)C2=C[C@@]3([C@@H]4[C@H]([C@H]5[C@@H]3O5)C(=CO[C@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)OC2=O)O 1 TCMID_I_22910 itcm_i_41926 41927 yopaaoside b 91618088 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]24[C@@H](/C(=C\C5=CC=C(C=C5)O)/C(=O)O4)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]24[C@@H](/C(=C\C5=CC=C(C=C5)O)/C(=O)O4)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 1 TCMID_I_22911 itcm_i_41927 41928 yuanhuatin 175778 CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C 2 TCMID_I_22917 itcm_i_41928 41929 yuccagenin 3083608 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 0 TCMID_I_22920 itcm_i_41929 41930 yuntaxusin a 101675618 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 1 TCMID_I_22923 itcm_i_41930 41931 yunnxol 102241451 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@@H](C5=CC=CC=C5)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@@H](C5=CC=CC=C5)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C 2 TCMID_I_22936 itcm_i_41931 41932 yunngnin a 11345691 COC1=C(C(=C(C2=C1C=CC(=O)O2)C=O)O)OC COC1=C(C(=C(C2=C1C=CC(=O)O2)C=O)O)OC 2 TCMID_I_22937 itcm_i_41932 41933 zapoterin 441812 C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)O C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C)O 1 TCMID_I_22955 itcm_i_41933 41934 zearalenone 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 1 TCMID_I_22958 itcm_i_41934 41935 zederone 101286196 C/C/1=C/CC[C@@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C C/C/1=C/CC[C@@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C 1 TCMID_I_22961 itcm_i_41935 41936 zerumbone epoxide 5463724 C/C/1=C/CCC2(C(O2)CC(/C=C/C1=O)(C)C)C C/C/1=C/CCC2(C(O2)CC(/C=C/C1=O)(C)C)C 0 TCMID_I_22969 itcm_i_41936 41937 zerumboneoxide 52940771 C/C/1=C\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C C/C/1=C\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C 0 TCMID_I_22970 itcm_i_41937 41938 zexbrevin b 5281512 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 TCMID_I_22971 itcm_i_41938 41939 (+)-zeylenol 14283260 C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O 2 TCMID_I_22973 itcm_i_41939 41940 zincpolyanemine 26041 C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2] C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2] 2 TCMID_I_22986 itcm_i_41940 41941 zoapatanol 5281402 C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C C[C@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C 0 TCMID_I_23005 itcm_i_41941 41942 zorene 6428488 C[C@H]1CCC(=C2C1CCC(=C2)C)C(C)C C[C@H]1CCC(=C2C1CCC(=C2)C)C(C)C 0 TCMID_I_23006 itcm_i_41942 41943 (?)-zuonin a 12310041 C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C 2 TCMID_I_23014 itcm_i_41943 41944 zygacine 3083781 C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7[C@@]5(CCC(C7(O6)O)OC(=O)C)C)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7[C@@]5(CCC(C7(O6)O)OC(=O)C)C)(C)O 0 TCMID_I_23015 itcm_i_41944 41945 hydrastine 197835 CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 2 TCMID_I_23023 itcm_i_41945 41946 brazilein 6453902 C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O 1 TCMID_I_23027 itcm_i_41946 41947 tetrahydrocortisone 5866 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 0 TCMID_I_23029 itcm_i_41947 41948 selenocystine 15104 C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N 0 TCMID_I_23031 itcm_i_41948 41949 octanoate 119389 CCCCCCCC(=O)[O-] CCCCCCCC(=O)[O-] 0 TCMID_I_23047 itcm_i_41949 41950 droparin 772 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O 0 TCMID_I_23068 | TCMID_I_23072 | TCMID_I_23123 itcm_i_41950 41951 saikosaponin-d 129637783 C[C@@H]1[C@H](C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O C[C@@H]1[C@H](C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O 0 TCMID_I_23079 itcm_i_41951 41952 kainic acid 10255 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O 0 TCMID_I_23082 itcm_i_41952 41953 antineoplaston a10 56260 C1CC(=O)NC(=O)[C@H]1NC(=O)CC2=CC=CC=C2 C1CC(=O)NC(=O)[C@H]1NC(=O)CC2=CC=CC=C2 1 TCMID_I_23086 itcm_i_41953 41954 aniline 6115 C1=CC=C(C=C1)N C1=CC=C(C=C1)N 1 TCMID_I_23103 itcm_i_41954 41955 alpha-chlorohydrin 7290 C(C(CCl)O)O C(C(CCl)O)O 0 TCMID_I_23108 itcm_i_41955 41956 domoic acid 5282253 C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O 0 TCMID_I_23121 itcm_i_41956 41957 tauroursodeoxycholic acid 9848818 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_23140 itcm_i_41957 41958 silymarin 5213 COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 TCMID_I_23141 itcm_i_41958 41959 undecal 8186 CCCCCCCCCCC=O CCCCCCCCCCC=O 0 TCMID_I_23144 itcm_i_41959 41960 boron 5462311 [B] [B] 0 TCMID_I_23147 itcm_i_41960 41961 sulfur 5362487 [S] [S] 0 TCMID_I_23153 itcm_i_41961 41962 lipoic acid 6112 C1CSS[C@@H]1CCCCC(=O)O C1CSS[C@@H]1CCCCC(=O)O 0 TCMID_I_23161 itcm_i_41962 41963 phosphatidylethanolamine 5327011 CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C 0 TCMID_I_23163 itcm_i_41963 41964 alpha-lipoic acid 864 C1CSSC1CCCCC(=O)O C1CSSC1CCCCC(=O)O 0 TCMID_I_23187 itcm_i_41964 41965 vitamin k5 6754 CC1=C(C2=CC=CC=C2C(=C1)N)O CC1=C(C2=CC=CC=C2C(=C1)N)O 2 TCMID_I_23203 itcm_i_41965 41966 betanidin 135449343 C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O 1 TCMID_I_23207 itcm_i_41966 41967 muscimol 4266 C1=C(ONC1=O)CN C1=C(ONC1=O)CN 1 TCMID_I_23216 itcm_i_41967 41968 pyrene 31423 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 4 TCMID_I_23221 itcm_i_41968 41969 alpha-viniferin 196402 C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O 6 TCMID_I_23235 itcm_i_41969 41970 gambogic acid 9852185 CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C 1 TCMID_I_23244 itcm_i_41970 41971 gnidimacrin 3085204 C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O 2 TCMID_I_23266 itcm_i_41971 41972 2'-deoxyinosine 135398593 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O 2 TCMID_I_23272 itcm_i_41972 41973 phosphatidic acid 446066 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC 0 TCMID_I_23290 itcm_i_41973 41974 gniditrin 5281368 CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C 1 TCMID_I_23300 itcm_i_41974 41975 magnesium carbote 11029 C(=O)([O-])[O-].[Mg+2] C(=O)([O-])[O-].[Mg+2] 0 TCMID_I_23323 itcm_i_41975 41976 borneol acetate 67173459 CC(=O)O.CC1(C2CCC1(C(C2)O)C)C CC(=O)O.CC1(C2CCC1(C(C2)O)C)C 0 TCMID_I_23382 itcm_i_41976 41977 hgo 18318 C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[Hg]Cl)O C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[Hg]Cl)O 3 TCMID_I_23400 itcm_i_41977 41978 carnitine 288 C[N+](C)(C)CC(CC(=O)[O-])O C[N+](C)(C)CC(CC(=O)[O-])O 0 TCMID_I_23409 itcm_i_41978 41979 cadinene 3032853 C[C@H]1CC[C@H]([C@H]2[C@H]1C=C[C@@H](C2)C)C(C)C C[C@H]1CC[C@H]([C@H]2[C@H]1C=C[C@@H](C2)C)C(C)C 0 TCMID_I_23436 itcm_i_41979 41980 alatamine 102004797 CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C 2 TCMID_I_23534 itcm_i_41980 41981 aloe-emodin dianthrone diglucoside 127355 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO 4 TCMID_I_23550 itcm_i_41981 41982 androgen 5995 CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 TCMID_I_23580 itcm_i_41982 41983 euphornin 6440619 C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O 1 TCMID_I_23582 itcm_i_41983 41984 2,3-butanediol 262 CC(C(C)O)O CC(C(C)O)O 0 TCMID_I_23614 itcm_i_41984 41985 calcium 5460341 [Ca] [Ca] 0 TCMID_I_23626 itcm_i_41985 41986 copper chloride 24014 Cl[Cu]Cl Cl[Cu]Cl 0 TCMID_I_23628 itcm_i_41986 41987 beta-aminobutyric acid 10932 CC(CC(=O)O)N CC(CC(=O)O)N 0 TCMID_I_23660 itcm_i_41987 41988 seneciphylline 5281750 C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O 0 TCMID_I_23691 itcm_i_41988 41989 zingiberol 473-15-4 5317270 C[C@]12CCCC(=C)C1C[C@@H](CC2)C(C)(C)O C[C@]12CCCC(=C)C1C[C@@H](CC2)C(C)(C)O 0 SMIT01921 TCMID_I_23697 itcm_i_41989 41990 farnesal 5280598 CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C 0 TCMID_I_23698 itcm_i_41990 41991 triacanthin 135438588 CC(=CCN1C=NC(=N)C2=C1N=CN2)C CC(=CCN1C=NC(=N)C2=C1N=CN2)C 2 TCMID_I_23704 itcm_i_41991 41992 cinnzeylanine 85379763 CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O 0 TCMID_I_23723 itcm_i_41992 41993 homoserine 779 C(CO)C(C(=O)O)N C(CO)C(C(=O)O)N 0 TCMID_I_23724 itcm_i_41993 41994 alpha-ylangene 101607926 CC1=CC[C@H]2[C@@H]3[C@@H]1[C@]2(CC[C@@H]3C(C)C)C CC1=CC[C@H]2[C@@H]3[C@@H]1[C@]2(CC[C@@H]3C(C)C)C 0 TCMID_I_23748 itcm_i_41994 41995 ophidine 90658938 CN1C=C(N=C1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+] CN1C=C(N=C1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+] 1 TCMID_I_23760 itcm_i_41995 41996 benzoylhypaconine 78358526 CN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC CN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC 1 TCMID_I_23841 | TCMID_I_32401 itcm_i_41996 41997 bile acid 439520 CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_23866 itcm_i_41997 41998 sodium chloride 5234 [+].[Cl-] [+].[Cl-] 0 TCMID_I_23879 itcm_i_41998 41999 pyridine 1049 C1=CC=NC=C1 C1=CC=NC=C1 1 TCMID_I_23886 MOL011602 itcm_i_41999 42000 camp 6076 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O 2 TCMID_I_23923 MOL012950 itcm_i_42000 42001 pseudoephedroxane 177727 C[C@H]1[C@@H](OC(=O)N1C)C2=CC=CC=C2 C[C@H]1[C@@H](OC(=O)N1C)C2=CC=CC=C2 1 TCMID_I_23948 itcm_i_42001 42002 magnesium silicate 72941442 [O-2].[O-2].[O-2].[Mg+2].[Si+4] [O-2].[O-2].[O-2].[Mg+2].[Si+4] 0 TCMID_I_23959 itcm_i_42002 42003 glucogallin 71308210 CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O 1 TCMID_I_23966 itcm_i_42003 42004 magnesium 5462224 [Mg] [Mg] 0 TCMID_I_23972 itcm_i_42004 42005 santalol 5368798 C/C(=C\CCC1(C2CCC(C2)C1=C)C)/CO C/C(=C\CCC1(C2CCC(C2)C1=C)C)/CO 0 TCMID_I_23978 itcm_i_42005 42006 esculentic acid 9898760 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_23986 itcm_i_42006 42007 iron oxides 14833 [O-2].[O-2].[O-2].[Fe+3].[Fe+3] [O-2].[O-2].[O-2].[Fe+3].[Fe+3] 0 TCMID_I_24096 | TCMID_I_33144 itcm_i_42007 42008 lentin 37723 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O 0 TCMID_I_24110 itcm_i_42008 42009 aluminium 5359268 [Al] [Al] 0 TCMID_I_24115 | TCMID_I_24909 | TCMID_I_25069 itcm_i_42009 42010 tyr-gly 7021854 C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)O)N)O C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)O)N)O 1 TCMID_I_24142 itcm_i_42010 42011 sodium borate 11954323 B(=O)OB([O-])OB([O-])OB=O.O.O.O.O.O.O.O.O.O.O.[+].[+] B(=O)OB([O-])OB([O-])OB=O.O.O.O.O.O.O.O.O.O.O.[+].[+] 0 TCMID_I_24161 itcm_i_42011 42012 Sodium 5360545 [] [] 0 TCMID_I_24237 | TCMID_I_32994 itcm_i_42012 42013 acetate 175 CC(=O)[O-] CC(=O)[O-] 0 TCMID_I_24257 itcm_i_42013 42014 ephedrine hydrochloride 65326 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.Cl C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.Cl 1 TCMID_I_24260 itcm_i_42014 42015 zinc 23994 [Zn] [Zn] 0 TCMID_I_24283 itcm_i_42015 42016 piperitenone oxide 61942 CC(=C1CCC2(C(C1=O)O2)C)C CC(=C1CCC2(C(C1=O)O2)C)C 0 TCMID_I_24295 itcm_i_42016 42017 calomel 24956 Cl[Hg].Cl[Hg] Cl[Hg].Cl[Hg] 0 TCMID_I_24361 itcm_i_42017 42018 taraxacoside 131750952 C1C(COC1=O)OC2C(C(C(C(O2)CO)OC(=O)CC3=CC=C(C=C3)O)O)O C1C(COC1=O)OC2C(C(C(C(O2)CO)OC(=O)CC3=CC=C(C=C3)O)O)O 1 TCMID_I_24460 itcm_i_42018 42019 glutamic acid 33032 C(CC(=O)O)[C@@H](C(=O)O)N C(CC(=O)O)[C@@H](C(=O)O)N 0 TCMID_I_24469 | TCMID_I_33139 itcm_i_42019 42020 juniperic acid 10466 C(CCCCCCCC(=O)O)CCCCCCCO C(CCCCCCCC(=O)O)CCCCCCCO 0 TCMID_I_24487 itcm_i_42020 42021 ginnol 16057860 CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O 0 TCMID_I_24492 MOL002013 itcm_i_42021 42022 alumi 14769 O=[Al]O[Al]=O O=[Al]O[Al]=O 0 TCMID_I_24505 itcm_i_42022 42023 alginic acid 6850754 COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O 0 TCMID_I_24518 itcm_i_42023 42024 shanzhiside methylester 13892721 CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O 0 TCMID_I_24529 itcm_i_42024 42025 erythropterin 135565034 C(=C(/C(=O)O)\O)\C1=NC2=C(C(=O)NC(=N2)N)NC1=O C(=C(/C(=O)O)\O)\C1=NC2=C(C(=O)NC(=N2)N)NC1=O 2 TCMID_I_24570 itcm_i_42025 42026 digitalis glycoside 3062 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O 0 TCMID_I_24594 itcm_i_42026 42027 dihydrotestosterone 10635 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C 0 TCMID_I_24636 itcm_i_42027 42028 chlorphemine 2725 CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 2 TCMID_I_24690 itcm_i_42028 42029 te 6327182 [Te] [Te] 0 TCMID_I_24706 itcm_i_42029 42030 dihydrooroselol 150888 CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 TCMID_I_24727 itcm_i_42030 42031 sterol 1107 C1CC2CCC3C4CCC(CC4CCC3C2C1)O C1CC2CCC3C4CCC(CC4CCC3C2C1)O 0 TCMID_I_24756 itcm_i_42031 42032 kno3 24434 [N+](=O)([O-])[O-].[K+] [N+](=O)([O-])[O-].[K+] 0 TCMID_I_24802 itcm_i_42032 42033 strontium 5359327 [Sr] [Sr] 0 TCMID_I_24821 itcm_i_42033 42034 bruceoside e 460524 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O 0 TCMID_I_24828 itcm_i_42034 42035 4-nonene 94226 CCCCC=CCCC CCCCC=CCCC 0 TCMID_I_24865 itcm_i_42035 42036 iodo tyrosine 3032857 C1=CC(=CC=C1C[C@@H](C(=O)O)NI)O C1=CC(=CC=C1C[C@@H](C(=O)O)NI)O 1 TCMID_I_24991 itcm_i_42036 42037 dexamethasone acetate 236702 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C 0 TCMID_I_25005 itcm_i_42037 42038 manganese 23930 [Mn] [Mn] 0 TCMID_I_25007 itcm_i_42038 42039 cellulose 16211032 C(C1[C@H](C(C(C(O1)O)O)O)O[C@H]2C(C(C(C(O2)CO)O)O)O)O C(C1[C@H](C(C(C(O1)O)O)O)O[C@H]2C(C(C(C(O2)CO)O)O)O)O 0 TCMID_I_25124 itcm_i_42039 42040 4-methyldibenzofuran 43489 CC1=C2C(=CC=C1)C3=CC=CC=C3O2 CC1=C2C(=CC=C1)C3=CC=CC=C3O2 3 TCMID_I_25136 itcm_i_42040 42041 calcium citrate 13136 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2] C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2] 0 TCMID_I_25163 itcm_i_42041 42042 terchebin 3084341 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 4 TCMID_I_25169 itcm_i_42042 42043 5,25-stigmastadienol 286499 CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C 0 TCMID_I_25254 itcm_i_42043 42044 beta-solamarine 168971 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 0 TCMID_I_25271 itcm_i_42044 42045 sengesterone 122391733 C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)[C@H]2[C@@H](CC(=O)N)C(=O)O C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)[C@H]2[C@@H](CC(=O)N)C(=O)O 0 TCMID_I_25301 itcm_i_42045 42046 semi-alpha-carotenone 134755932 CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C)(C)C CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C)(C)C 0 TCMID_I_25305 itcm_i_42046 42047 selagine 449069 CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3 CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3 1 TCMID_I_25310 itcm_i_42047 42048 secologanoside 14136854 C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O 0 TCMID_I_25311 itcm_i_42048 42049 secalonic acid d 73431 C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O 2 TCMID_I_25313 itcm_i_42049 42050 secalonic acid c 71587130 C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O 2 TCMID_I_25314 itcm_i_42050 42051 saponoside d 441946 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O TCMID_I_25336 itcm_i_42051 42052 palustric acid 443613 CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C 0 TCMID_I_25376 itcm_i_42052 42053 6beta-acetoxy-5-epilimonin 146156527 CC(=O)OC1C2[C@@]3(COC(=O)CC3OC2(C)C)C4CC[C@]5(C(OC(=O)C6C5([C@@]4(C1=O)C)O6)C7=COC=C7)C CC(=O)OC1C2[C@@]3(COC(=O)CC3OC2(C)C)C4CC[C@]5(C(OC(=O)C6C5([C@@]4(C1=O)C)O6)C7=COC=C7)C 1 TCMID_I_25402 itcm_i_42053 42054 neriifolin 441867 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O 0 TCMID_I_25413 itcm_i_42054 42055 neokadsuranic acid c 138112222 CC(CCC=C(C)C(=O)O)C1CC[C@@]2([C@@H]([C@@]1(C)O)CC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C CC(CCC=C(C)C(=O)O)C1CC[C@@]2([C@@H]([C@@]1(C)O)CC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C 0 TCMID_I_25421 itcm_i_42055 42056 neoabietic acid 221118 CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C 0 TCMID_I_25437 itcm_i_42056 42057 myrtenic acid 86840 CC1(C2CC=C(C1C2)C(=O)O)C CC1(C2CC=C(C1C2)C(=O)O)C 0 TCMID_I_25447 itcm_i_42057 42058 myricanol glucoside 14059610 COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O 2 TCMID_I_25454 itcm_i_42058 42059 11alpha-methoxysaikosaponin f 21637637 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 TCMID_I_25535 itcm_i_42059 42060 aminoisobutyric acid 6119 CC(C)(C(=O)O)N CC(C)(C(=O)O)N 0 TCMID_I_25591 itcm_i_42060 42061 d-glyceric acid 439194 C([C@H](C(=O)O)O)O C([C@H](C(=O)O)O)O 0 TCMID_I_25651 itcm_i_42061 42062 glutinic acid 135471958 C(=CC(=O)O)[CH+]C(=O)[O-] C(=CC(=O)O)[CH+]C(=O)[O-] 0 TCMID_I_25653 itcm_i_42062 42063 gamma-glutamylvaline 7015683 CC(C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N CC(C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N 0 TCMID_I_25656 itcm_i_42063 42064 euglobal-iii 131750974 C/C/1=C/C2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C C/C/1=C/C2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C 1 TCMID_I_25737 itcm_i_42064 42065 alkannin 72521 CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C 1 TCMID_I_25757 itcm_i_42065 42066 epi-alpha-amyrin 131752025 C[C@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C C[C@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C 0 TCMID_I_25806 itcm_i_42066 42067 alantolacetone 327378 CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C 0 TCMID_I_25811 itcm_i_42067 42068 beta-alanine 239 C(CN)C(=O)O C(CN)C(=O)O 0 TCMID_I_25812 itcm_i_42068 42069 2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene 44351600 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 TCMID_I_25873 itcm_i_42069 42070 9,10-dihydroxystearic acid 89377 CCCCCCCCC(C(CCCCCCCC(=O)O)O)O CCCCCCCCC(C(CCCCCCCC(=O)O)O)O 0 TCMID_I_25874 itcm_i_42070 42071 3,5-dihydroxy-4'-methoxystilbene 5040205 COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O 2 TCMID_I_25890 itcm_i_42071 42072 5alpha-decinmoyltaxagifine 132529426 CC(=O)O[C@@H]1C[C@@H](C(=C)C2C1[C@H]([C@@H]([C@]3([C@@]4(CO[C@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O CC(=O)O[C@@H]1C[C@@H](C(=C)C2C1[C@H]([C@@H]([C@]3([C@@]4(CO[C@]3(C(=O)CC4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)O 0 TCMID_I_25956 itcm_i_42072 42073 4',6-dihydroxy-4-methoxyisoaurone 46898016 COC1=CC(=CC2=C1/C(=C/C3=CC=C(C=C3)O)/C(=O)O2)O COC1=CC(=CC2=C1/C(=C/C3=CC=C(C=C3)O)/C(=O)O2)O 2 TCMID_I_25986 itcm_i_42073 42074 dammaradienyl acetate 14137679 CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C 0 TCMID_I_26050 itcm_i_42074 42075 cyprinol 24883433 C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 TCMID_I_26055 itcm_i_42075 42076 beta-acoradiene 5316209 C[C@@H]1CCC(C12CCC(=CC2)C)C(=C)C C[C@@H]1CCC(C12CCC(=CC2)C)C(=C)C 0 TCMID_I_26085 itcm_i_42076 42077 3-butenyl glucosinolate 9548620 C=CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_26119 itcm_i_42077 42078 tri-o-methylnorbergenin 11360257 COC1=C(C(=C2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C2=C1)OC)OC COC1=C(C(=C2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C2=C1)OC)OC 1 TCMID_I_26125 itcm_i_42078 42079 4-o-feruloylquinic acid 10177048 COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O 1 TCMID_I_26164 itcm_i_42079 42080 dehydro-gamma-tocopherol 14657170 CC1=C(C=C2C=CC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O CC1=C(C=C2C=CC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O 1 TCMID_I_26212 itcm_i_42080 42081 isomultiflorenol 11876210 C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C 0 TCMID_I_26236 itcm_i_42081 42082 1,4-o-diferuloylsecoisolariciresinol 74348715 COC1=C(C=CC(=C1)CC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)CC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O 4 TCMID_I_26248 itcm_i_42082 42083 platycoside d 100974704 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 0 TCMID_I_26263 itcm_i_42083 42084 digalactosyldiacylglycerol 10724471 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 0 TCMID_I_26291 itcm_i_42084 42085 curdionolide a 44254209 C[C@H]1CC/C=C(/C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)\C C[C@H]1CC/C=C(/C[C@@]2(C(=C(C(=O)O2)C)CC1=O)O)\C 0 TCMID_I_26312 itcm_i_42085 42086 curcumrinol a 24882251 C[C@@]1(CCC2=C([C@@H]1O)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C C[C@@]1(CCC2=C([C@@H]1O)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C 0 TCMID_I_26314 itcm_i_42086 42087 (4s)-dihydrocurcumenone 78178011 CC(CCC1C2C1(CC(=O)C(=C(C)C)C2)C)O CC(CCC1C2C1(CC(=O)C(=C(C)C)C2)C)O 0 TCMID_I_26327 itcm_i_42087 42088 seco-tapartholide a 101254614 CC(=O)C[C@H]1[C@H](OC(=O)C1=C)[C@@H]2[C@@H](C=CC2=O)O CC(=O)C[C@H]1[C@H](OC(=O)C1=C)[C@@H]2[C@@H](C=CC2=O)O 0 TCMID_I_26354 itcm_i_42088 42089 ga7 92782 C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O 0 TCMID_I_26379 itcm_i_42089 42090 salviadione 135442608 CC(C)C1=CC2=C3C4=C(C=C2)C(CC(=C4N=C3C1=O)O)(C)C CC(C)C1=CC2=C3C4=C(C=C2)C(CC(=C4N=C3C1=O)O)(C)C 1 TCMID_I_26429 itcm_i_42090 42091 fluoxetine 3386 CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F 2 TCMID_I_26447 itcm_i_42091 42092 rumejaposide a 101437333 CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O 2 TCMID_I_26482 itcm_i_42092 42093 compound 5 3896 C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O 2 TCMID_I_26491 itcm_i_42093 42094 metolachlor 4169 CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C 1 TCMID_I_26502 itcm_i_42094 42095 lambda-cyhalothrin 6440554 CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C 2 TCMID_I_26503 itcm_i_42095 42096 fipronil 3352 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F 2 TCMID_I_26504 itcm_i_42096 42097 diazinon 3017 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C 1 TCMID_I_26505 itcm_i_42097 42098 visdin 10157 CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 TCMID_I_26521 itcm_i_42098 42099 suksdorfin 72414 CC(C)CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C CC(C)CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 TCMID_I_26523 itcm_i_42099 42100 spirojatamol 11053257 CC(C)[C@@H]1CCC(=C)[C@@]2(C1)CCC[C@]2(C)O CC(C)[C@@H]1CCC(=C)[C@@]2(C1)CCC[C@]2(C)O 0 TCMID_I_26524 itcm_i_42100 42101 rdin 4229818 CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O 0 TCMID_I_26527 itcm_i_42101 42102 jatamol a 101618010 CC(=C)[C@@H]1CC[C@]2(C[C@H](CC(=C)[C@@H]2C1)O)C CC(=C)[C@@H]1CC[C@]2(C[C@H](CC(=C)[C@@H]2C1)O)C 0 TCMID_I_26532 itcm_i_42102 42103 rdoguaianone i 15884949 C[C@@H]1CC(=O)C2=C1C=C(CC[C@]2(C)O)C(C)(C)O C[C@@H]1CC(=O)C2=C1C=C(CC[C@]2(C)O)C(C)(C)O 0 TCMID_I_26544 itcm_i_42103 42104 rdoguaianone a 10445631 C[C@@H]1CC(=O)C2=C1[C@@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O C[C@@H]1CC(=O)C2=C1[C@@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O 0 TCMID_I_26552 itcm_i_42104 42105 eudesma-3,11-dien-2-one 101093173 CC1=CC(=O)C[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CC(=O)C[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C 0 TCMID_I_26559 itcm_i_42105 42106 6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3h)-one 23844054 C=C1COC(=O)C2C1CC(C2CO)O C=C1COC(=O)C2C1CC(C2CO)O 0 TCMID_I_26566 itcm_i_42106 42107 (z)-alpha-santalol 11085337 C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO 0 TCMID_I_26588 itcm_i_42107 42108 methyl nicotite 7151 COC(=O)C1=CN=CC=C1 COC(=O)C1=CN=CC=C1 1 TCMID_I_26602 itcm_i_42108 42109 2-phenylethyl beta-d-glucopyranoside 468284 C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)O C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)O 1 TCMID_I_26652 itcm_i_42109 42110 euphornin l 70697736 C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\C)OC(=O)C 1 TCMID_I_26665 itcm_i_42110 42111 canbidiolic acid 160570 CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O 1 TCMID_I_26676 itcm_i_42111 42112 cis-4-hexadecenoic acid 24949578 CCCCCCCCCCC/C=C\CCC(=O)O CCCCCCCCCCC/C=C\CCC(=O)O 0 TCMID_I_26691 itcm_i_42112 42113 alpha-xylofuranosyluracil 129636927 C1=CNC(=O)N(C1=O)[C@@H]2[C@@H]([C@H]([C@H](O2)CO)O)O C1=CNC(=O)N(C1=O)[C@@H]2[C@@H]([C@H]([C@H](O2)CO)O)O 1 TCMID_I_26749 itcm_i_42113 42114 tetrahydrocurcumin 124072 COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O 2 TCMID_I_26751 itcm_i_42114 42115 officirumine a 102163190 C1=CC=C(C=C1)CCC2=C(C=C(C(=N2)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4)C(=O)CCC5=CC=CC=C5 C1=CC=C(C=C1)CCC2=C(C=C(C(=N2)CCC3=CC=CC=C3)C(=O)CCC4=CC=CC=C4)C(=O)CCC5=CC=CC=C5 5 TCMID_I_26755 itcm_i_42115 42116 alpinoid a 101839116 COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC[C@H](CC(=O)CCC3=CC=CC=C3)OC)OC)O)CC[C@H](CC(=O)CCC4=CC=CC=C4)OC COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC[C@H](CC(=O)CCC3=CC=CC=C3)OC)OC)O)CC[C@H](CC(=O)CCC4=CC=CC=C4)OC 4 TCMID_I_26762 itcm_i_42116 42117 6-hydroxy-1,7-diphenyl-4-en-3-heptanone 129864118 C1=C=C=CC(=C1)CCC(=O)CCC(CC2=CC=C=C=C2)O C1=C=C=CC(=C1)CCC(=O)CCC(CC2=CC=C=C=C2)O 0 TCMID_I_26765 itcm_i_42117 42118 5-methoxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 5319454 COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O 2 TCMID_I_26767 itcm_i_42118 42119 1,7-diphenyl-5-heptene-3-one 76453859 C1=CC=C(C=C1)CCC(=O)CC=CCC2=CC=CC=C2 C1=CC=C(C=C1)CCC(=O)CC=CCC2=CC=CC=C2 2 TCMID_I_26779 itcm_i_42119 42120 (4e)-1,5-bis(4-hydroxyphenyl)-2-(methoxymethyl)-4-penten-1-ol 10892398 COCC(C/C=C/C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)O COCC(C/C=C/C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)O 2 TCMID_I_26793 itcm_i_42120 42121 (4e)-1,5-bis(4-hydroxyphenyl)-2-(hydroxymethyl)-4-penten-1-ol 11141112 C1=CC(=CC=C1/C=C/CC(CO)C(C2=CC=C(C=C2)O)O)O C1=CC(=CC=C1/C=C/CC(CO)C(C2=CC=C(C=C2)O)O)O 2 TCMID_I_26794 itcm_i_42121 42122 (4e)-1,5-bis(4-hydroxyphenyl)-1-ethoxy-2-(methoxymethyl)-4-pentene 11089156 CCOC(C1=CC=C(C=C1)O)C(C/C=C/C2=CC=C(C=C2)O)COC CCOC(C1=CC=C(C=C1)O)C(C/C=C/C2=CC=C(C=C2)O)COC 2 TCMID_I_26796 itcm_i_42122 42123 14-o-acetylneoline 14312993 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC 0 TCMID_I_26800 itcm_i_42123 42124 trans-myrtanol 6452351 CC1([C@@H]2CC[C@H]([C@@H]1C2)CO)C CC1([C@@H]2CC[C@H]([C@@H]1C2)CO)C 0 TCMID_I_26814 itcm_i_42124 42125 trans-p-mentha-2,8-dien-1-ol 12618691 CC(=C)[C@H]1CC[C@](C=C1)(C)O CC(=C)[C@H]1CC[C@](C=C1)(C)O 0 TCMID_I_26831 itcm_i_42125 42126 germacrene d-4-ol 5352847 C/C/1=C\CCC(/C=C/C(CC1)C(C)C)(C)O C/C/1=C\CCC(/C=C/C(CC1)C(C)C)(C)O 0 TCMID_I_26844 itcm_i_42126 42127 pyrethrins 71310221 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C 0 TCMID_I_26910 itcm_i_42127 42128 humulene oxide 22559443 C/C/1=C/CCC2(C(O2)CC(/C=C\C1)(C)C)C C/C/1=C/CCC2(C(O2)CC(/C=C\C1)(C)C)C 0 TCMID_I_26916 itcm_i_42128 42129 delta-phenothrin 91581 CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C 2 TCMID_I_26917 itcm_i_42129 42130 (2r)-ringin 3000627 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 TCMID_I_26992 itcm_i_42130 42131 ent-2alpha,15,16,19-tetrahydroxypimar-8(14)-ene 101353103 C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)O)C)C(CO)O C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)O)C)C(CO)O 0 TCMID_I_27023 itcm_i_42131 42132 ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8-ene 101353101 C[C@@]12CC[C@@H]([C@@]([C@H]1CCC3=C2C[C@H]4[C@@](C3)([C@@H](CO4)O)C)(C)CO)O C[C@@]12CC[C@@H]([C@@]([C@H]1CCC3=C2C[C@H]4[C@@](C3)([C@@H](CO4)O)C)(C)CO)O 0 TCMID_I_27030 itcm_i_42132 42133 ent-12alpha,16-epoxy-2beta,15alpha,19-trihydroxypimar-8(14)-ene 101353102 C[C@]12CC[C@@H]([C@@]([C@H]1CCC3=C[C@@]4([C@H](C[C@H]23)OC[C@H]4O)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@H]1CCC3=C[C@@]4([C@H](C[C@H]23)OC[C@H]4O)C)(C)CO)O 0 TCMID_I_27031 itcm_i_42133 42134 8-geranylapigenin 139030828 CC(=CCC/C(=C/C(=O)C1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O)/C)C CC(=CCC/C(=C/C(=O)C1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O)/C)C 3 TCMID_I_27085 itcm_i_42134 42135 wilfordinine h 100992115 CC(=O)OC[C@]12[C@@H]([C@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC5=COC=C5)OC(=O)[C@@](CCC6=C(C=NC=C6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C CC(=O)OC[C@]12[C@@H]([C@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC5=COC=C5)OC(=O)[C@@](CCC6=C(C=NC=C6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C 2 TCMID_I_27090 itcm_i_42135 42136 wilfordinine e 71719468 CC1CCC2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 TCMID_I_27093 itcm_i_42136 42137 d,l-armepavine 98348 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC 2 TCMID_I_27152 itcm_i_42137 42138 tocopherol trimer ivb 44426586 CC1=C(C2=C(CCC3(O2)C(=O)C(=C([C@@]45[C@@]3(CC[C@@](O4)(C)CCCC(C)CCCC(C)CCCC(C)C)CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C8=C1O[C@](CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C CC1=C(C2=C(CCC3(O2)C(=O)C(=C([C@@]45[C@@]3(CC[C@@](O4)(C)CCCC(C)CCCC(C)CCCC(C)C)CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C8=C1O[C@](CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C 2 TCMID_I_27155 itcm_i_42138 42139 tocopherol trimer iva 44426587 CC1=C(C2=C(CCC3(O2)C(=O)C(=C([C@]45[C@]3(CC[C@@](O4)(C)CCCC(C)CCCC(C)CCCC(C)C)CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C8=C1O[C@](CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C CC1=C(C2=C(CCC3(O2)C(=O)C(=C([C@]45[C@]3(CC[C@@](O4)(C)CCCC(C)CCCC(C)CCCC(C)C)CC6=C(O5)C(=C(C7=C6CC[C@@](O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C8=C1O[C@](CC8)(C)CCCC(C)CCCC(C)CCCC(C)C)C 2 TCMID_I_27156 itcm_i_42139 42140 dimethyl malate 12674 COC(=O)CC(C(=O)OC)O COC(=O)CC(C(=O)OC)O 0 TCMID_I_27162 itcm_i_42140 42141 propranolol 4946 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O 2 TCMID_I_27170 itcm_i_42141 42142 deltamethrin 40585 CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C 2 TCMID_I_27181 itcm_i_42142 42143 atenolol 2249 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O 1 TCMID_I_27183 itcm_i_42143 42144 urolithin b 5380406 C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O 3 TCMID_I_27192 itcm_i_42144 42145 tigloylgomisin h 5318766 C/C=C(\C)/C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C C/C=C(\C)/C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C 2 TCMID_I_27208 itcm_i_42145 42146 sesamolinol diglucoside 131750843 COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O 2 TCMID_I_27225 itcm_i_42146 42147 alpha-tocotrienol 5282347 CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C 1 TCMID_I_27231 itcm_i_42147 42148 kingianoside i 101481809 C[C@@H]1CO[C@@]2(CC1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C C[C@@H]1CO[C@@]2(CC1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C 0 TCMID_I_27233 itcm_i_42148 42149 regaloside c 14135348 C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O 1 TCMID_I_27266 itcm_i_42149 42150 1,2-dehydro-alpha-cyperone 13192441 CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C 0 TCMID_I_27288 itcm_i_42150 42151 2-deoxy-d-ribitol 249377 C(CO)C(C(CO)O)O C(CO)C(C(CO)O)O 0 TCMID_I_27324 itcm_i_42151 42152 hexagalloylglucose 129630523 C1=C(C=C(C(=C1O)O)O)C(=O)[C@](C=O)([C@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)(C(C(=O)C5=CC(=C(C(=C5)O)O)O)(C(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)[C@](C=O)([C@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)(C(C(=O)C5=CC(=C(C(=C5)O)O)O)(C(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O 6 TCMID_I_27331 itcm_i_42152 42153 oplopandiol 6474833 CCCCCCC/C=C\[C@@H](C#CC#C[C@H](CC)O)O CCCCCCC/C=C\[C@@H](C#CC#C[C@H](CC)O)O 0 TCMID_I_27350 itcm_i_42153 42154 beta-barbatene 14109421 C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C 0 TCMID_I_27360 itcm_i_42154 42155 alpha-alaskene 6428487 C[C@H]1CCC(=C(C)C)C12CCC(=CC2)C C[C@H]1CCC(=C(C)C)C12CCC(=CC2)C 0 TCMID_I_27365 itcm_i_42155 42156 tuberoside 70685270 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C 0 TCMID_I_27382 itcm_i_42156 42157 4-feruloyl-5-caffeoylquinic acid 9936820 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O)O 2 TCMID_I_27424 itcm_i_42157 42158 hydnocarpin 5489114 COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O 4 TCMID_I_27440 itcm_i_42158 42159 sagittatoside c 14187150 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)O 3 TCMID_I_27444 itcm_i_42159 42160 juglanin a 70697839 COC1=C2C=C(CCC(=O)CCCCC3=C(C(=C(O2)C=C3)OC)O)C=C1 COC1=C2C=C(CCC(=O)CCCCC3=C(C(=C(O2)C=C3)OC)O)C=C1 2 TCMID_I_27474 itcm_i_42160 42161 orcinoside a 101494941 CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=C(C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=C(C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O 2 TCMID_I_27524 itcm_i_42161 42162 astramembranoside a 24795974 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O 0 TCMID_I_27574 itcm_i_42162 42163 (20e)-ginsenoside f4 131751194 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5/C(=C/CC=C(C)C)/C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5/C(=C/CC=C(C)C)/C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O 0 TCMID_I_27587 itcm_i_42163 42164 methyl 2-undecenoate 6429220 CCCCCCCC/C=C/C(=O)OC CCCCCCCC/C=C/C(=O)OC 0 TCMID_I_27594 itcm_i_42164 42165 lablaboside c 85238554 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 TCMID_I_27599 itcm_i_42165 42166 lablaboside a 45360303 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 TCMID_I_27601 itcm_i_42166 42167 2-tridecenoic acid 5282735 CCCCCCCCCC/C=C/C(=O)O CCCCCCCCCC/C=C/C(=O)O 0 TCMID_I_27605 itcm_i_42167 42168 2-pentadecenoic acid 5282742 CCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCC/C=C/C(=O)O 0 TCMID_I_27607 itcm_i_42168 42169 2-dodecenoic acid 5282729 CCCCCCCCC/C=C/C(=O)O CCCCCCCCC/C=C/C(=O)O 0 SMIT19176 TCMID_I_27611 MOL000301 itcm_i_42169 42170 3,5-dihydroxy-4-methoxybibenzyl 44572212 COC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O COC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O 2 TCMID_I_27642 itcm_i_42170 42171 pyroglutamic acid 7405 C1CC(=O)N[C@@H]1C(=O)O C1CC(=O)N[C@@H]1C(=O)O 0 TCMID_I_27648 MOL002321 itcm_i_42171 42172 nifedipine 4485 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC 1 TCMID_I_27679 itcm_i_42172 42173 methylprednisolone 6741 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O 0 TCMID_I_27680 itcm_i_42173 42174 epiprogoitrin 5486194 C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 TCMID_I_27745 itcm_i_42174 42175 ethyl-2-methylacetoacetate 701 CCOC(=O)C(C)C(=O)C CCOC(=O)C(C)C(=O)C 0 TCMID_I_27751 itcm_i_42175 42176 rufescidride 135858870 C1=CC(=C2C3=C1C=C4C(=C(OC4=O)O)C3=C5C=C(C(=O)C=C5O2)O)O C1=CC(=C2C3=C1C=C4C(=C(OC4=O)O)C3=C5C=C(C(=O)C=C5O2)O)O 5 TCMID_I_27775 itcm_i_42176 42177 shancidin 101995285 C1CC2=C(C=CC(=C2C3=C1C=C(C=C3)O)O)CC4=CC=C(C=C4)O C1CC2=C(C=CC(=C2C3=C1C=C(C=C3)O)O)CC4=CC=C(C=C4)O 3 TCMID_I_27827 itcm_i_42177 42178 chrysanthenol 527032 CC1=CCC2C(C1C2(C)C)O CC1=CCC2C(C1C2(C)C)O 0 TCMID_I_27853 itcm_i_42178 42179 14-deoxy-11-hydroxyandrographolide 91884987 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2[C@@H](CC3=CCOC3=O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2[C@@H](CC3=CCOC3=O)O)(C)CO)O 0 TCMID_I_28040 itcm_i_42179 42180 iso-eugenol 7338 CC=CC1=CC(=C(C=C1)O)OC CC=CC1=CC(=C(C=C1)O)OC 1 TCMID_I_28081 itcm_i_42180 42181 (e,z)-2,4-decadiel 6427087 CCCCC/C=C\C=C\C=O CCCCC/C=C\C=C\C=O 0 TCMID_I_28192 itcm_i_42181 42182 decanone 13175 CCCCCC(=O)CCCC CCCCCC(=O)CCCC 0 TCMID_I_28212 itcm_i_42182 42183 artemether 68911 C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C 0 TCMID_I_28220 itcm_i_42183 42184 6-hydroxy-2-(2-hydroxy-2-phenylethyl)chromone 12017313 C1=CC=C(C=C1)C(CC2=CC(=O)C3=C(O2)C=CC(=C3)O)O C1=CC=C(C=C1)C(CC2=CC(=O)C3=C(O2)C=CC(=C3)O)O 3 TCMID_I_28224 itcm_i_42184 42185 ac4 121513863 C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)N=NC4=CC=C(C=C4)C(F)(F)F)O)O C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)N=NC4=CC=C(C=C4)C(F)(F)F)O)O 3 TCMID_I_28250 itcm_i_42185 42186 albaspidin-pb 91936206 CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC 0 TCMID_I_28262 itcm_i_42186 42187 epiglobulol 11858788 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O 0 TCMID_I_28328 itcm_i_42187 42188 2,3,6-tri-o-methylmannopyranose 12898662 COC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)OC)OC)O COC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)OC)OC)O 0 TCMID_I_28350 itcm_i_42188 42189 megastigmatrienone 5375190 CC1=CC(=O)CC(C1/C=C/C=C)(C)C CC1=CC(=O)CC(C1/C=C/C=C)(C)C 0 TCMID_I_28447 itcm_i_42189 42190 aspidin-bb 91936205 CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O 1 TCMID_I_28705 itcm_i_42190 42191 viridiflorol 11996452 C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O 0 TCMID_I_28749 | TCMID_I_33443 MOL004419 itcm_i_42191 42192 lupinifolin 10250777 CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C 2 TCMID_I_28772 itcm_i_42192 42193 fenipentol 3338 CCCCC(C1=CC=CC=C1)O CCCCC(C1=CC=CC=C1)O 1 TCMID_I_28781 itcm_i_42193 42194 trans-p-mentha-2,8-dienol 91753981 C[C@H]1CC[C@@H](C(=C1)O)C(=C)C C[C@H]1CC[C@@H](C(=C1)O)C(=C)C 0 TCMID_I_28782 itcm_i_42194 42195 6,7-dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromone 73084124 C1C(C(CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O C1C(C(CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O 2 TCMID_I_28797 itcm_i_42195 42196 ac2 135398513 C1=NC2=C(N1COCCO)N=C(NC2=O)N C1=NC2=C(N1COCCO)N=C(NC2=O)N 2 TCMID_I_28824 itcm_i_42196 42197 5-formyltetrahydrofolate 135402009 C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O 2 TCMID_I_28910 itcm_i_42197 42198 9,12,15-octadecatriel 5283384 CC/C=C/C/C=C/C/C=C/CCCCCCCC=O CC/C=C/C/C=C/C/C=C/CCCCCCCC=O 0 TCMID_I_28944 itcm_i_42198 42199 8-nonen-2-one 21108 CC(=O)CCCCCC=C CC(=O)CCCCCC=C 0 TCMID_I_28946 itcm_i_42199 42200 tmca 34084 COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N.C(C(C(=O)O)O)(C(=O)O)O COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N.C(C(C(=O)O)O)(C(=O)O)O 2 TCMID_I_28959 itcm_i_42200 42201 epi-vogeloside 14192588 COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C 0 TCMID_I_29006 itcm_i_42201 42202 myrtal 165266 CC1(C2CCC(C1C2)C=O)C CC1(C2CCC(C1C2)C=O)C 0 TCMID_I_29137 itcm_i_42202 42203 kielcorin 13834128 COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO)O 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CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=O CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=O 0 TCMID_I_29311 itcm_i_42208 42209 4-hydroxyglucobrassicin 656561 C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 TCMID_I_29315 itcm_i_42209 42210 glucopin 3034765 C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 TCMID_I_29334 itcm_i_42210 42211 lamprolobine 87752 C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O 0 TCMID_I_29384 itcm_i_42211 42212 cyclohexanol 7966 C1CCC(CC1)O C1CCC(CC1)O 0 TCMID_I_29415 itcm_i_42212 42213 arteether 3000469 CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C 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CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 2 TCMID_I_29681 itcm_i_42219 42220 pantolactone 989 CC1(COC(=O)C1O)C CC1(COC(=O)C1O)C 0 TCMID_I_29733 itcm_i_42220 42221 isoandrographolide 343585 CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O 0 TCMID_I_29746 itcm_i_42221 42222 aquillochin 14282064 COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO 3 TCMID_I_29790 itcm_i_42222 42223 1-(1,4-dimethyl-3-cyclohexen-1-yl)-ethanone 65289 CC1=CCC(CC1)(C)C(=O)C CC1=CCC(CC1)(C)C(=O)C 0 TCMID_I_29822 itcm_i_42223 42224 stigmastanone 129638838 C[C@H](CC[C@H](C(C)C)C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C C[C@H](CC[C@H](C(C)C)C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C 0 TCMID_I_29825 itcm_i_42224 42225 hematoxylin 442514 C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O 2 TCMID_I_29837 itcm_i_42225 42226 glucosilbin 6602400 C1=CC(=CC=C1C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 TCMID_I_29842 itcm_i_42226 42227 6-o-cinmoyl-d-glucopyranose 129887079 C1=CC=C(C=C1)C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O C1=CC=C(C=C1)C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O 1 TCMID_I_29867 itcm_i_42227 42228 oxypeucedanine 77519186 COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3 COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3 1 TCMID_I_29963 itcm_i_42228 42229 dihydrodehydrocostus lactone 5316702 CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O 0 TCMID_I_30115 itcm_i_42229 42230 myrrhanolide a 42632428 CC1=C2CC3=C(C(=O)O[C@]3(CC2=C(C=C1)C)O)C CC1=C2CC3=C(C(=O)O[C@]3(CC2=C(C=C1)C)O)C 1 TCMID_I_30139 itcm_i_42230 42231 2-nonen-1-ol 61896 CCCCCCC=CCO CCCCCCC=CCO 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C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O 2 TCMID_I_30234 itcm_i_42236 42237 neo-beta-carotene b 10256668 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)/C)/C 0 TCMID_I_30338 itcm_i_42237 42238 emodin-8-beta-d-glucoside 318730 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O 2 TCMID_I_30393 itcm_i_42238 42239 dihydrochalcone 64802 C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 2 TCMID_I_30401 itcm_i_42239 42240 2,6-dihydroxy-1-methoxy-3-methylanthraquinone 91038674 CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3)O CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=C(C=C3)O 2 TCMID_I_30405 itcm_i_42240 42241 3alpha,17alpha-dihydroxy-5beta-androstane 9965876 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 TCMID_I_30471 itcm_i_42241 42242 thujenol 129649861 CC1C=C(C2(C1C2)C(C)C)O CC1C=C(C2(C1C2)C(C)C)O 0 TCMID_I_30547 itcm_i_42242 42243 ac1 444440 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO 0 TCMID_I_30554 itcm_i_42243 42244 amlaic acid 131751968 C1C(C2C(C(=O)OC3C(OC(C(C3O)OC(=O)C4=CC(=C(C(=C24)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO)OC1=O)C(=O)O C1C(C2C(C(=O)OC3C(OC(C(C3O)OC(=O)C4=CC(=C(C(=C24)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO)OC1=O)C(=O)O 2 TCMID_I_30576 itcm_i_42244 42245 amurensisin 44257099 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O 4 TCMID_I_30577 itcm_i_42245 42246 andrographoside 6439612 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 TCMID_I_30597 itcm_i_42246 42247 artecanin 442147 C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O 0 TCMID_I_30629 itcm_i_42247 42248 betalanic acid 6123097 C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O C\1C(NC(=C/C1=C\C=O)C(=O)O)C(=O)O 0 TCMID_I_30651 itcm_i_42248 42249 3-o-caffeoyl-4-o-sipoylquinic acid 101522313 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 2 TCMID_I_30714 itcm_i_42249 42250 camarinic acid 44583717 C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@]46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)OC(=O)C C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@]46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)OC(=O)C 0 TCMID_I_30719 itcm_i_42250 42251 camellin 73989750 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O 3 TCMID_I_30721 itcm_i_42251 42252 camphoric acid 21491 CC1(C(CCC1(C)C(=O)O)C(=O)O)C CC1(C(CCC1(C)C(=O)O)C(=O)O)C 0 TCMID_I_30725 itcm_i_42252 42253 catechim 7-o-beta-d-xyloside 14282767 C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O 2 TCMID_I_30753 itcm_i_42253 42254 celeroside 73989751 CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O 2 TCMID_I_30756 itcm_i_42254 42255 chrysanthemic acid 2743 CC(=CC1C(C1(C)C)C(=O)O)C CC(=CC1C(C1(C)C)C(=O)O)C 0 TCMID_I_30772 itcm_i_42255 42256 coetsoidin a 366550 CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3C1(C2)C(=O)C(=C4C35CO[C@H](C4(C)C)CC5=O)O CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3C1(C2)C(=O)C(=C4C35CO[C@H](C4(C)C)CC5=O)O 0 TCMID_I_30799 itcm_i_42256 42257 cucurbic acid 5281159 CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O 0 TCMID_I_30833 itcm_i_42257 42258 2,3-diaminobutyric acid 5316628 CC(C(C(=O)O)N)N CC(C(C(=O)O)N)N 0 TCMID_I_30892 itcm_i_42258 42259 echinine 101710312 CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@@H](C(=O)O)N)CC=C(C)C)C CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@@H](C(=O)O)N)CC=C(C)C)C 2 TCMID_I_30935 itcm_i_42259 42260 fomannoxin 163013 CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C=O CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C=O 1 TCMID_I_30969 itcm_i_42260 42261 fumarprotocetraric acid 5317419 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O 2 TCMID_I_30982 itcm_i_42261 42262 genipic acid 78384968 C1CC2=C(C1CC(=O)O)C(OC2)O C1CC2=C(C1CC(=O)O)C(OC2)O 0 TCMID_I_31014 itcm_i_42262 42263 genipinic acid 12310086 COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O 0 TCMID_I_31015 itcm_i_42263 42264 ginkgolid j 129629447 C[C@@H]1C(=O)OC2[C@]1([C@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O C[C@@H]1C(=O)OC2[C@]1([C@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O 0 TCMID_I_31036 itcm_i_42264 42265 hancockinol 195707 CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)C)C)C CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)C)C)C 0 TCMID_I_31058 itcm_i_42265 42266 heliangine 5838160 C/C=C(\C)/C(=O)OC1CC2(C(O2)CC(/C(=C\C3C1C(=C)C(=O)O3)/C)O)C C/C=C(\C)/C(=O)OC1CC2(C(O2)CC(/C(=C\C3C1C(=C)C(=O)O3)/C)O)C 0 TCMID_I_31069 itcm_i_42266 42267 hippuric acid 464 C1=CC=C(C=C1)C(=O)NCC(=O)O C1=CC=C(C=C1)C(=O)NCC(=O)O 1 TCMID_I_31112 itcm_i_42267 42268 alpha-hydrojuglone 3083585 C1=CC2=C(C=CC(=C2C(=C1)O)O)O C1=CC2=C(C=CC(=C2C(=C1)O)O)O 2 TCMID_I_31134 itcm_i_42268 42269 1beta-hydroxyarbusculin a 74426514 CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C 0 TCMID_I_31149 itcm_i_42269 42270 7alpha-hydroxycholesterol 107722 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C 0 TCMID_I_31168 itcm_i_42270 42271 24-hydroxyglycyrrhetic acid 19814101 CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O 0 TCMID_I_31197 itcm_i_42271 42272 13-hydroxy-9,11-hexadecadienoic acid 73194724 CCCC(C=CC=CCCCCCCCC(=O)O)O CCCC(C=CC=CCCCCCCCC(=O)O)O 0 TCMID_I_31198 itcm_i_42272 42273 alpha-hyodeoxycholic acid 5283820 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 TCMID_I_31291 itcm_i_42273 42274 indicine n-oxide 280564 C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O 0 TCMID_I_31308 itcm_i_42274 42275 isocitric acid 1198 C(C(C(C(=O)O)O)C(=O)O)C(=O)O C(C(C(C(=O)O)O)C(=O)O)C(=O)O 0 TCMID_I_31336 itcm_i_42275 42276 isorhamnetin-3-glucoside 44258009 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O 3 TCMID_I_31373 itcm_i_42276 42277 isorupestonic acid 132264 C[C@H]1CC[C@H](CC2=CC(=O)C[C@H]12)C(=C)C(=O)O C[C@H]1CC[C@H](CC2=CC(=O)C[C@H]12)C(=C)C(=O)O 0 TCMID_I_31378 itcm_i_42277 42278 lantanolic acid 182076 C[C@@]12CC[C@H]3C([C@]4(CCC3([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CO4)O)(C)C C[C@@]12CC[C@H]3C([C@]4(CCC3([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CO4)O)(C)C 0 TCMID_I_31415 itcm_i_42278 42279 lantic acid 185503 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5C46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5C46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 TCMID_I_31416 itcm_i_42279 42280 limonoic acid a-ring lactone 46173816 C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O 1 TCMID_I_31445 itcm_i_42280 42281 beta-lipoic acid 5319044 C1CS(=O)SC1CCCCC(=O)O C1CS(=O)SC1CCCCC(=O)O 0 TCMID_I_31451 itcm_i_42281 42282 liquoric acid 101280179 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(C[C@@H]5[C@@]6([C@H]4C[C@@]([C@@H](C6)O5)(C)C(=O)O)C)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(C[C@@H]5[C@@]6([C@H]4C[C@@]([C@@H](C6)O5)(C)C(=O)O)C)C)C)(C)C)O 0 TCMID_I_31455 itcm_i_42282 42283 lithocholic acid 9903 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 0 TCMID_I_31456 itcm_i_42283 42284 macrophyllic acid 12312651 CC(C)C1=C(C(=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)C4=CC5=C(CCC6C5(CCCC6(C)C(=O)O)C)C(=C4O)C(C)C)O CC(C)C1=C(C(=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)C4=CC5=C(CCC6C5(CCCC6(C)C(=O)O)C)C(=C4O)C(C)C)O 2 TCMID_I_31472 itcm_i_42284 42285 madasiatic acid 23132225 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)O 0 TCMID_I_31474 itcm_i_42285 42286 d-mannuronic acid 439630 [C@@H]1([C@@H]([C@H](OC([C@H]1O)O)C(=O)O)O)O [C@@H]1([C@@H]([C@H](OC([C@H]1O)O)C(=O)O)O)O 0 TCMID_I_31495 itcm_i_42286 42287 manwuweizic acid 14104874 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C 0 TCMID_I_31496 itcm_i_42287 42288 p-menth-2-en-7-ol 564463 CC(C)C1CCC(C=C1)CO CC(C)C1CCC(C=C1)CO 0 TCMID_I_31508 itcm_i_42288 42289 meratin 122361330 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@H](C([C@H](C(O5)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@H](C([C@H](C(O5)CO)O)O)O)O)O)O)O 3 TCMID_I_31510 itcm_i_42289 42290 merulinic acid a 5319371 CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O 1 TCMID_I_31511 itcm_i_42290 42291 3-methoxygallic acid 54690297 COC1(CC(=CC(=C1O)O)C(=O)O)O COC1(CC(=CC(=C1O)O)C(=O)O)O 0 TCMID_I_31542 itcm_i_42291 42292 (-)-5'-methoxyisolariciresinol 70697973 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO 2 TCMID_I_31553 MOL003407 itcm_i_42292 42293 m-methyl-p-hydroxy-cinmic acid 53404339 CC1=C(C=CC(=C1)C=CC(=O)O)O CC1=C(C=CC(=C1)C=CC(=O)O)O 1 TCMID_I_31640 itcm_i_42293 42294 methyl 3,4,6-tri-o-galloyl-beta-d-glucopyranoside 13270027 COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 3 TCMID_I_31688 itcm_i_42294 42295 2-o-methyl-d-xylose 14536300 CO[C@@H](C=O)[C@H]([C@@H](CO)O)O CO[C@@H](C=O)[C@H]([C@@H](CO)O)O 0 TCMID_I_31695 itcm_i_42295 42296 morolic acid 489944 C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)C(=O)O C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)C(=O)O 0 TCMID_I_31706 itcm_i_42296 42297 2,4-nodienic acid 54498674 CCCCC=CC=CC(=O)O CCCCC=CC=CC(=O)O 0 TCMID_I_31715 itcm_i_42297 42298 picrasidine s 5318873 COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC 6 TCMID_I_31807 itcm_i_42298 42299 plumbagic acid 92468470 C[C@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O C[C@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O 1 TCMID_I_31821 itcm_i_42299 42300 porphyroxine 601829 COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O 2 TCMID_I_31831 itcm_i_42300 42301 pq-1 16048421 CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F 3 TCMID_I_31834 itcm_i_42301 42302 5alpha-pregne-3beta,20beta-diol 4901 CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O 0 TCMID_I_31839 itcm_i_42302 42303 pseudaconitine 441752 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC 1 TCMID_I_31857 itcm_i_42303 42304 pulchinenoside b 44567219 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O 0 TCMID_I_31863 itcm_i_42304 42305 quininone 6768 COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C 2 TCMID_I_31894 itcm_i_42305 42306 beta-resorcylic acid 1491 C1=CC(=C(C=C1O)O)C(=O)O C1=CC(=C(C=C1O)O)C(=O)O 1 TCMID_I_31906 MOL004418 itcm_i_42306 42307 samaderin a 441807 CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C 0 TCMID_I_31928 itcm_i_42307 42308 taxayuntin 101916323 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 1 TCMID_I_31960 itcm_i_42308 42309 taxinine e 14466613 CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C 1 TCMID_I_31979 itcm_i_42309 42310 2,6,2',4'-tetrahydroxy-6'-methoxychalcone 78385588 COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O 2 TCMID_I_32035 itcm_i_42310 42311 thalictiin 5464455 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O 3 SMIT02220 | SMIT19095 TCMID_I_32051 itcm_i_42311 42312 thevefolin 36742 CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O 0 TCMID_I_32056 itcm_i_42312 42313 beta-toxicarol 3952178 CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C CC1(C=CC2=C(C3=C(C=C2O1)OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O)C 2 TCMID_I_32081 itcm_i_42313 42314 tricholomic acid 151031 C1C(ONC1=O)C(C(=O)O)N C1C(ONC1=O)C(C(=O)O)N 0 TCMID_I_32098 itcm_i_42314 42315 triptonoterpene methyl ether 15011611 CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O 1 TCMID_I_32152 itcm_i_42315 42316 urocanic acid 736715 C1=C(NC=N1)/C=C/C(=O)O C1=C(NC=N1)/C=C/C(=O)O 1 TCMID_I_32178 itcm_i_42316 42317 valerenolic acid 6439586 CC1CCC(C2=C(CC(C12)O)C)/C=C(\C)/C(=O)O CC1CCC(C2=C(CC(C12)O)C)/C=C(\C)/C(=O)O 0 TCMID_I_32188 itcm_i_42317 42318 xerophilusin h 139031635 CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C 0 TCMID_I_32238 itcm_i_42318 42319 7-(beta-xylosyl)taxol c 101226850 CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)O CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)O 2 TCMID_I_32251 itcm_i_42319 42320 yemuoside ym12 195425 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O 0 TCMID_I_32256 itcm_i_42320 42321 zedoarone 5315433 CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C 1 TCMID_I_32262 itcm_i_42321 42322 mos 445626 O.O.[SH-].[Mo] O.O.[SH-].[Mo] 0 TCMID_I_32272 itcm_i_42322 42323 isorosmanol 13820511 CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O 1 TCMID_I_32329 itcm_i_42323 42324 pintasterone 15214617 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)O)O)O 0 TCMID_I_32337 itcm_i_42324 42325 taccalonolide N 56679125 C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_32339 itcm_i_42325 42326 taccalonolide R 56662030 C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_32340 itcm_i_42326 42327 stachene 12304253 C[C@@]12CC[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3(C1)C=C2)(C)C)C C[C@@]12CC[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3(C1)C=C2)(C)C)C 0 TCMID_I_32343 itcm_i_42327 42328 mulberrofuran S 72549441 CC12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)C(C1O)C8=C(O2)C=C(C=C8)O CC12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)C(C1O)C8=C(O2)C=C(C=C8)O 5 TCMID_I_32354 itcm_i_42328 42329 Azadirachtin F 6443385 C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@H]6C[C@@H]([C@@]4(O5)C)[C@]7(C=CO[C@H]7O6)O)O)C(=O)OC)C)O C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@H]6C[C@@H]([C@@]4(O5)C)[C@]7(C=CO[C@H]7O6)O)O)C(=O)OC)C)O 0 TCMID_I_32361 itcm_i_42329 42330 applanoxidic acid A 11756156 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O 0 TCMID_I_32362 itcm_i_42330 42331 applanoxidic acid G 10256385 CC(CC(=O)CC(C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O CC(CC(=O)CC(C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O 0 TCMID_I_32368 itcm_i_42331 42332 applanoxidic acid H 10437034 CC(CC(=O)CC(C)(C1=CC(=O)[C@@]2([C@@]1([C@H](C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(=O)O CC(CC(=O)CC(C)(C1=CC(=O)[C@@]2([C@@]1([C@H](C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(=O)O 0 TCMID_I_32369 itcm_i_42332 42333 Isopatriscabroside I 101673676 C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 TCMID_I_32371 itcm_i_42333 42334 Rhubarb 11980951 C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O 7 TCMID_I_32372 itcm_i_42334 42335 crepidiaside B 75528914 C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 0 TCMID_I_32373 itcm_i_42335 42336 kuwanol E 14583336 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O 4 TCMID_I_32374 itcm_i_42336 42337 dehydrodicatechin A 182270 C1[C@@H]([C@H](OC2=C1C(=CC3=C2C4=CC(=O)[C@@]5(CC4(O3)[C@@H]6[C@@H](O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O C1[C@@H]([C@H](OC2=C1C(=CC3=C2C4=CC(=O)[C@@]5(CC4(O3)[C@@H]6[C@@H](O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O 3 TCMID_I_32389 itcm_i_42337 42338 psoracorylifol C 11701986 CC(C)[C@]12CC[C@@]([C@H](O1)[C@@H](O2)C3=CC=C(C=C3)O)(C)C=C CC(C)[C@]12CC[C@@]([C@H](O1)[C@@H](O2)C3=CC=C(C=C3)O)(C)C=C 1 TCMID_I_32398 itcm_i_42338 42339 parisaponin I 46877361 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](C([C@H](O[C@H]2O[C@H]3CC[C@@]4(C5CC[C@]6(C(C5CC=C4C3)CC7C6[C@@H](C(O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](C([C@H](O[C@H]2O[C@H]3CC[C@@]4(C5CC[C@]6(C(C5CC=C4C3)CC7C6[C@@H](C(O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O 0 TCMID_I_32400 itcm_i_42339 42340 Azadirachtin D 6443232 C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@H]3[C@@H]2C14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@H]3[C@@H]2C14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C)OC(=O)C 0 TCMID_I_32404 itcm_i_42340 42341 chaetoglobosin B 6438159 C[C@H]/1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O C[C@H]/1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O 2 TCMID_I_32409 itcm_i_42341 42342 Dodecanoate 4149208 CCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCC(=O)[O-] 0 SMIT18728 TCMID_I_32413 itcm_i_42342 42343 faurinone 91747310 CC(C)[C@@H]1CC[C@]2(CCCC2[C@H]1C(=O)C)C CC(C)[C@@H]1CC[C@]2(CCCC2[C@H]1C(=O)C)C 0 TCMID_I_32430 itcm_i_42343 42344 kikkanol F 10800958 CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@H]([C@@H]1O)O)/CO CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@H]([C@@H]1O)O)/CO 0 TCMID_I_32437 itcm_i_42344 42345 4,4'-dihydroxychalcone 5467477 C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O 2 TCMID_I_32472 itcm_i_42345 42346 boscialin 6442487 C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O 0 TCMID_I_32494 itcm_i_42346 42347 pyranone 68154 C1=CC(=O)OC=C1 C1=CC(=O)OC=C1 1 TCMID_I_32515 itcm_i_42347 42348 thallium 5359464 [Tl] [Tl] 0 TCMID_I_32522 itcm_i_42348 42349 Heptanoicacid 87073023 CCCCCCC(=O)O.CCCCCCC(=O)O CCCCCCC(=O)O.CCCCCCC(=O)O 0 TCMID_I_32523 itcm_i_42349 42350 BI 5359367 [Bi] [Bi] 0 TCMID_I_32546 | TCMID_I_32763 itcm_i_42350 42351 cubenol 519857 CC1CCC(C2C1(CCC(=C2)C)O)C(C)C CC1CCC(C2C1(CCC(=C2)C)O)C(C)C 0 TCMID_I_32547 itcm_i_42351 42352 epicubenol 12046149 C[C@@H]1CC[C@H]([C@H]2[C@@]1(CCC(=C2)C)O)C(C)C C[C@@H]1CC[C@H]([C@H]2[C@@]1(CCC(=C2)C)O)C(C)C 0 TCMID_I_32549 itcm_i_42352 42353 psoracorylifol A 11565494 CC(=C)[C@@H]1CC[C@@]([C@H](O1)[C@H](C2=CC=C(C=C2)O)O)(C)C=C CC(=C)[C@@H]1CC[C@@]([C@H](O1)[C@H](C2=CC=C(C=C2)O)O)(C)C=C 1 TCMID_I_32550 itcm_i_42353 42354 desacetylvindoline 260534 CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C 1 TCMID_I_32551 itcm_i_42354 42355 conduritol 136345 C1=CC(C(C(C1O)O)O)O C1=CC(C(C(C1O)O)O)O 0 TCMID_I_32553 itcm_i_42355 42356 vallesamine 101286269 C/C=C/1\CN2CC[C@@H]1[C@@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC C/C=C/1\CN2CC[C@@H]1[C@@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC 2 TCMID_I_32554 itcm_i_42356 42357 .delta.-Cadinene 12306054 CC1=C[C@H]2[C@H](CCC(=C2CC1)C)C(C)C CC1=C[C@H]2[C@H](CCC(=C2CC1)C)C(C)C 0 TCMID_I_32578 itcm_i_42357 42358 (-)-Trans-Pinocarveol 1201530 CC1([C@H]2C[C@@H]1C(=C)[C@@H](C2)O)C CC1([C@H]2C[C@@H]1C(=C)[C@@H](C2)O)C 0 TCMID_I_32583 MOL002860 itcm_i_42358 42359 Isovalerate 3587356 CC(C)CC(=O)[O-] CC(C)CC(=O)[O-] 0 TCMID_I_32606 itcm_i_42359 42360 Norbornene 10352 C1CC2CC1C=C2 C1CC2CC1C=C2 0 TCMID_I_32614 itcm_i_42360 42361 3,4-methylenedioxymethamphetamine 1615 CC(CC1=CC2=C(C=C1)OCO2)NC CC(CC1=CC2=C(C=C1)OCO2)NC 1 TCMID_I_32623 itcm_i_42361 42362 ligns 477-47-4 443013 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O 2 SMIT00475 TCMID_I_32628 itcm_i_42362 42363 boronolide 10474298 CCCC[C@@H]([C@H]([C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C CCCC[C@@H]([C@H]([C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C 0 TCMID_I_32639 itcm_i_42363 42364 aguerin A 354589 CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O 0 TCMID_I_32644 itcm_i_42364 42365 piperazine 4837 C1CNCCN1 C1CNCCN1 0 TCMID_I_32658 itcm_i_42365 42366 cadmium 23973 [Cd] [Cd] 0 TCMID_I_32680 itcm_i_42366 42367 verticillol 5377475 C/C/1=C/CC/C(=C/CC2CCC(C(C2(C)C)CC1)(C)O)/C C/C/1=C/CC/C(=C/CC2CCC(C(C2(C)C)CC1)(C)O)/C 0 TCMID_I_32691 itcm_i_42367 42368 Neodymium 23934 [Nd] [Nd] 0 TCMID_I_32722 itcm_i_42368 42369 Caproate 4398339 CCCCCC(=O)[O-] CCCCCC(=O)[O-] 0 TCMID_I_32772 itcm_i_42369 42370 hexyl cinmaldehyde 7585 CCCCCCC(=CC1=CC=CC=C1)C=O CCCCCCC(=CC1=CC=CC=C1)C=O 1 TCMID_I_32782 itcm_i_42370 42371 (-)-Alpha-Copaene 76319594 CC1=CC[C@@H]2C3[C@H]1C2(CCC3C(C)C)C CC1=CC[C@@H]2C3[C@H]1C2(CCC3C(C)C)C 0 TCMID_I_32821 itcm_i_42371 42372 Elfvingic acid H 11016885 CC(CC(/C=C(/C)\[C@H]1C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)CC([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)O)C(=O)O CC(CC(/C=C(/C)\[C@H]1C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)CC([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)O)C(=O)O 0 TCMID_I_32857 itcm_i_42372 42373 cyclobarbital 5838 CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 0 TCMID_I_32883 itcm_i_42373 42374 vincaleukoblastine 13342 CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O 3 TCMID_I_32899 itcm_i_42374 42375 phosphorus 5462309 [P] [P] 0 TCMID_I_32903 itcm_i_42375 42376 barium 5355457 [Ba] [Ba] 0 TCMID_I_32904 itcm_i_42376 42377 Stearate 1957/11/4 3033836 CCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT00079 TCMID_I_32910 itcm_i_42377 42378 antimony 5354495 [Sb] [Sb] 0 TCMID_I_32912 itcm_i_42378 42379 cobalt 104730 [Co] [Co] 0 TCMID_I_32915 itcm_i_42379 42380 trachelanthamine 11869576 C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O 0 TCMID_I_32927 itcm_i_42380 42381 lithium 3028194 [Li] [Li] 0 TCMID_I_32935 itcm_i_42381 42382 Isosorbide 12597 C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O 0 TCMID_I_32937 itcm_i_42382 42383 chromium 23976 [Cr] [Cr] 0 TCMID_I_32946 itcm_i_42383 42384 phthalate 181977 C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] 1 TCMID_I_32956 itcm_i_42384 42385 polpunonic acid 169521 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C 0 TCMID_I_32996 itcm_i_42385 42386 onysilin 12041831 COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O)OC COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O)OC 2 TCMID_I_33020 itcm_i_42386 42387 starch 145864875 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O.N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O.N 0 TCMID_I_33025 itcm_i_42387 42388 Cubebene 91747196 C[C@H]1CC[C@@H]([C@@H]2C13C2C(=CC3)C)C(C)C C[C@H]1CC[C@@H]([C@@H]2C13C2C(=CC3)C)C(C)C 0 TCMID_I_33039 itcm_i_42388 42389 Cyanidine 9262 C1=NC=NC=N1 C1=NC=NC=N1 1 TCMID_I_33042 itcm_i_42389 42390 atractyligenin 11045436 C[C@@]12C[C@@H](C[C@H]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)C(=O)O)O C[C@@]12C[C@@H](C[C@H]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)C(=O)O)O 0 TCMID_I_33064 itcm_i_42390 42391 Octadecenoic acid 172146 CCCCCCCCCCCCCCCC=CC(=O)O CCCCCCCCCCCCCCCC=CC(=O)O 0 TCMID_I_33077 itcm_i_42391 42392 19-epi-heyneanine 11565610 C[C@H]([C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O C[C@H]([C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O 2 TCMID_I_33080 itcm_i_42392 42393 yukovanol 14542257 CC1(C=CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O)C CC1(C=CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O)C 2 TCMID_I_33086 itcm_i_42393 42394 Cardiolipin 75228679 CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC.[+].[+] CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC.[+].[+] 0 TCMID_I_33091 itcm_i_42394 42395 hyperibone A 24178660 CC(=CC[C@@H]1C[C@@]2(C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@@](C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C CC(=CC[C@@H]1C[C@@]2(C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@@](C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C 1 TCMID_I_33104 itcm_i_42395 42396 racemosidine B 46872239 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5OC)O)C)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5OC)O)C)OC 4 TCMID_I_33117 itcm_i_42396 42397 racemosidine C 46872238 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)OC)C)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)OC)C)OC 4 TCMID_I_33118 itcm_i_42397 42398 benzoyloxypaeoniflorin 21631107 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O 2 TCMID_I_33123 itcm_i_42398 42399 Piperonyl amine 75799 C1OC2=C(O1)C=C(C=C2)CN C1OC2=C(O1)C=C(C=C2)CN 1 TCMID_I_33126 itcm_i_42399 42400 potassium 5462222 [K] [K] 0 TCMID_I_33127 itcm_i_42400 42401 taccalonolide B 56662029 C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C 0 TCMID_I_33129 itcm_i_42401 42402 viscotoxin 16132340 CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N TCMID_I_33134 itcm_i_42402 42403 4'-hydroxy-4-methoxydalbergione 44257558 COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=C(C=C2)O COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=C(C=C2)O 1 TCMID_I_33140 itcm_i_42403 42404 rhamnosylvitexin 20055288 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O 3 TCMID_I_33215 itcm_i_42404 42405 tretinoin 444795 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C 0 TCMID_I_33217 itcm_i_42405 42406 (-)-isoledene 91873614 C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CCC3C C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CCC3C 0 TCMID_I_33236 | TCMID_I_36581 itcm_i_42406 42407 Paullinic acid 5312518 CCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCC/C=C\CCCCCCCCCCCC(=O)O 0 TCMID_I_33239 itcm_i_42407 42408 strictamine 301805 CC=C1CN2CCC34C(C1CC2C3=NC5=CC=CC=C45)C(=O)OC CC=C1CN2CCC34C(C1CC2C3=NC5=CC=CC=C45)C(=O)OC 1 TCMID_I_33257 itcm_i_42408 42409 octenol 6443047 CCCCCC/C=C/O CCCCCC/C=C/O 0 TCMID_I_33266 itcm_i_42409 42410 Tetradecamine 16217 CCCCCCCCCCCCCCN CCCCCCCCCCCCCCN 0 TCMID_I_33302 itcm_i_42410 42411 ussuriedine 494803 CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)O CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)O 1 TCMID_I_33308 itcm_i_42411 42412 octenyl acetate 17121 CCCCCC(C=C)OC(=O)C CCCCCC(C=C)OC(=O)C 0 TCMID_I_33311 itcm_i_42412 42413 methyl-4-hydroxybenzoate 18680284 COC(=O)C1=CC=C(C=C1)O.COC(=O)C1=CC=C(C=C1)O COC(=O)C1=CC=C(C=C1)O.COC(=O)C1=CC=C(C=C1)O 2 TCMID_I_33313 itcm_i_42413 42414 Salicylaldehyde hydrazone 135484217 C1=CC=C(C(=C1)/C=N/N)O C1=CC=C(C(=C1)/C=N/N)O 1 TCMID_I_33318 itcm_i_42414 42415 isohemiphloin 42607891 C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 TCMID_I_33330 MOL012546 itcm_i_42415 42416 albanin F 5384730 CC1=C[C@@H]([C@H](C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=C[C@@H]([C@H](C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 TCMID_I_33337 itcm_i_42416 42417 p-methoxy cinmic acid 13245 COC1=CC=C(C=C1)C=CC(=O)O COC1=CC=C(C=C1)C=CC(=O)O 1 TCMID_I_33341 itcm_i_42417 42418 3-hydroxypipecolic acid 13874222 C1CC(C(NC1)C(=O)O)O C1CC(C(NC1)C(=O)O)O 0 TCMID_I_33347 itcm_i_42418 42419 diincarvilone A 60155233 C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@@](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)(CO)O)CO)C C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@@](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)(CO)O)CO)C 0 TCMID_I_33356 itcm_i_42419 42420 (-)-Myrtel 23727-16-4 1201529 CC1([C@H]2CC=C([C@@H]1C2)C=O)C CC1([C@H]2CC=C([C@@H]1C2)C=O)C 0 SMIT00093 TCMID_I_33368 MOL001245 itcm_i_42420 42421 oleanoic acid 485707 C[C@]12CC[C@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 TCMID_I_33378 itcm_i_42421 42422 Rubidium 5357696 [Rb] [Rb] 0 TCMID_I_33385 itcm_i_42422 42423 2-methyl-4(3H)-quizolinone 135400457 CC1=NC2=CC=CC=C2C(=O)N1 CC1=NC2=CC=CC=C2C(=O)N1 2 TCMID_I_33395 itcm_i_42423 42424 Cinmate 140-10-3 5957728 C1=CC=C(C=C1)/C=C/C(=O)[O-] C1=CC=C(C=C1)/C=C/C(=O)[O-] 1 SMIT01669 TCMID_I_33401 itcm_i_42424 42425 cis-sesquisabinene hydrate 91666343 CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O 0 TCMID_I_33425 itcm_i_42425 42426 dihydro-2-methyl-3(2H)-furanone 18522 CC1C(=O)CCO1 CC1C(=O)CCO1 0 TCMID_I_33428 itcm_i_42426 42427 Ylangene 124202084 CC1=CCC2C3C1[C@@]2(CC[C@@H]3C(C)C)C CC1=CCC2C3C1[C@@]2(CC[C@@H]3C(C)C)C 0 TCMID_I_33436 itcm_i_42427 42428 stigmastadienol 129636643 C[C@H](CC=C(C=CO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C C[C@H](CC=C(C=CO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C 0 TCMID_I_33444 itcm_i_42428 42429 chlorophyll 12085802 CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] 3 TCMID_I_33446 itcm_i_42429 42430 Epicedrol 522667 CC1CCC2C13CCC(C(C3)C2(C)C)(C)O CC1CCC2C13CCC(C(C3)C2(C)C)(C)O 0 TCMID_I_33501 itcm_i_42430 42431 cystine 595 C(C(C(=O)O)N)SSCC(C(=O)O)N C(C(C(=O)O)N)SSCC(C(=O)O)N 0 TCMID_I_33504 itcm_i_42431 42432 paeonilactinone 10678694 CC1([C@@H]2C[C@H]1C(=O)C[C@@H]2CO)C CC1([C@@H]2C[C@H]1C(=O)C[C@@H]2CO)C 0 TCMID_I_33518 itcm_i_42432 42433 guan fu base a 101603171 CC(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)OC(=O)C)O)C CC(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)OC(=O)C)O)C 0 TCMID_I_33523 itcm_i_42433 42434 3-hydroxy-4-methylpentanoic acid 12643869 CC(C)C(CC(=O)O)O CC(C)C(CC(=O)O)O 0 TCMID_I_33531 itcm_i_42434 42435 dodecatrienol 22339064 CCCCCC/C=C/C=C/C=C/O CCCCCC/C=C/C=C/C=C/O 0 TCMID_I_33545 itcm_i_42435 42436 benzoate 242 C1=CC=C(C=C1)C(=O)[O-] C1=CC=C(C=C1)C(=O)[O-] 1 TCMID_I_33555 itcm_i_42436 42437 gambogenone 11236329 CC(=CCC12CC(C(C(C(=O)C1)C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C2=O)(C)C)C(=C)C)C CC(=CCC12CC(C(C(C(=O)C1)C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C2=O)(C)C)C(=C)C)C 1 TCMID_I_33568 itcm_i_42437 42438 Paraben 7175 CCCOC(=O)C1=CC=C(C=C1)O CCCOC(=O)C1=CC=C(C=C1)O 1 TCMID_I_33584 itcm_i_42438 42439 sulfamic acid 5987 NS(=O)(=O)O NS(=O)(=O)O 0 TCMID_I_33597 itcm_i_42439 42440 trans-isolimonene 22831540 C[C@H]1CC[C@@H](C=C1)C(=C)C C[C@H]1CC[C@@H](C=C1)C(=C)C 0 TCMID_I_33622 itcm_i_42440 42441 Aglycone 139597845 CC[C@@H](C)[C@H]1[C@@H](C=C[C@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)C)C CC[C@@H](C)[C@H]1[C@@H](C=C[C@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O)C)C 0 TCMID_I_33670 itcm_i_42441 42442 Pae 7994 CC(C)NCCO CC(C)NCCO 0 TCMID_I_33677 itcm_i_42442 42443 nonenol 15651725 CCCCCCC/C=C/O CCCCCCC/C=C/O 0 TCMID_I_33680 itcm_i_42443 42444 Nodecanoic acid ethyl ester 29008 CCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCC(=O)OCC 0 TCMID_I_33681 itcm_i_42444 42445 phenyl acetate 31229 CC(=O)OC1=CC=CC=C1 CC(=O)OC1=CC=CC=C1 1 TCMID_I_33690 itcm_i_42445 42446 N-benzoylphenylalaninyl-N-benzoylphenylalanite 129845794 C1=CC=C(C=C1)C[C@@H](C(=O)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 C1=CC=C(C=C1)C[C@@H](C(=O)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 4 TCMID_I_33705 itcm_i_42446 42447 17-octadecynoic acid 1449 C#CCCCCCCCCCCCCCCCC(=O)O C#CCCCCCCCCCCCCCCCC(=O)O 0 TCMID_I_33711 itcm_i_42447 42448 pacifigorgiol 73828281 CC1CCC2C(CCC2(C1C=C(C)C)O)C CC1CCC2C(CCC2(C1C=C(C)C)O)C 0 TCMID_I_33718 itcm_i_42448 42449 valerenol 91699505 CC1CCC(C2=C(CCC12)C)/C=C(\C)/CO CC1CCC(C2=C(CCC12)C)/C=C(\C)/CO 0 TCMID_I_33719 itcm_i_42449 42450 Zierone 12445048 C[C@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@H]12)C C[C@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@H]12)C 0 TCMID_I_33725 itcm_i_42450 42451 coccinic acid 124845081 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 TCMID_I_33736 itcm_i_42451 42452 isomahanine 375148 CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C 3 TCMID_I_33741 itcm_i_42452 42453 3-(3,4-dihydroxy-phenyl)-acrylic acid 2518 C1=CC(=C(C=C1C=CC(=O)O)O)O C1=CC(=C(C=C1C=CC(=O)O)O)O 1 TCMID_I_33742 | TCMID_I_33971 itcm_i_42453 42454 hydroxymethylenetanshinquinone 134165 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4=C)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4=C)O 2 TCMID_I_33746 itcm_i_42454 42455 cis-3-hexenyl valerate 5367682 CCCCC(=O)OCC/C=C\CC CCCCC(=O)OCC/C=C\CC 0 TCMID_I_33749 itcm_i_42455 42456 munitagine 12313000 CN1[C@@H]2CC3=C([C@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O CN1[C@@H]2CC3=C([C@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O 2 TCMID_I_33753 itcm_i_42456 42457 Enthate 93052 CCCCCCC(=O)[O-] CCCCCCC(=O)[O-] 0 SMIT01992 TCMID_I_33758 itcm_i_42457 42458 Decanoate 4678093 CCCCCCCCCC(=O)[O-] CCCCCCCCCC(=O)[O-] 0 SMIT18367 TCMID_I_33774 itcm_i_42458 42459 Valencen 288227 CC1CCC=C2C1(CC(CC2)C(=C)C)C CC1CCC=C2C1(CC(CC2)C(=C)C)C 0 TCMID_I_33788 itcm_i_42459 42460 thalmelatine 133562520 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)CC6C7=C5C(=C(C=C7CCN6C)OC)OC)OC)OC)OC)O)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)CC6C7=C5C(=C(C=C7CCN6C)OC)OC)OC)OC)OC)O)OC 4 TCMID_I_33796 itcm_i_42460 42461 Z-8-Hexadecene 5352971 CCCCCCC/C=C\CCCCCCC CCCCCCC/C=C\CCCCCCC 0 TCMID_I_33798 itcm_i_42461 42462 p-hydroxy cinmic acid 322 C1=CC(=CC=C1C=CC(=O)O)O C1=CC(=CC=C1C=CC(=O)O)O 1 TCMID_I_33973 itcm_i_42462 42463 1-(Methylthio)-1-propene 637915 C/C=C/SC C/C=C/SC 0 TCMID_I_34678 itcm_i_42463 42464 nerolic acid 5312583 CC(=CCC/C(=C\C(=O)O)/C)C CC(=CCC/C(=C\C(=O)O)/C)C 0 TCMID_I_34775 itcm_i_42464 42465 neopetasitenine 6440206 C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C 0 TCMID_I_34850 itcm_i_42465 42466 22-deoxocucurbitacin D 5474791 CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C 0 TCMID_I_34980 itcm_i_42466 42467 alschomine 11969856 C/C=C/1\C=[N+](C2CC1C(C34C2(NC5=CC=CC=C53)O[C@@H](C4)OC)C(=O)OC)[O-] C/C=C/1\C=[N+](C2CC1C(C34C2(NC5=CC=CC=C53)O[C@@H](C4)OC)C(=O)OC)[O-] 1 TCMID_I_35074 itcm_i_42467 42468 Ethyl 2-methylbutyrate 24020 CCC(C)C(=O)OCC CCC(C)C(=O)OCC 0 TCMID_I_35244 itcm_i_42468 42469 1,6-octadien-3-ol 11040710 C/C=C/CCC(C=C)O C/C=C/CCC(C=C)O 0 TCMID_I_35510 itcm_i_42469 42470 (-)-roemerine 235224 CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3 2 TCMID_I_35572 itcm_i_42470 42471 Oxocalycinine 135540944 COC1=CC2=C(C(=C1)O)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O COC1=CC2=C(C(=C1)O)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O 3 TCMID_I_35597 itcm_i_42471 42472 imbricatoloic acid 146159504 CC(CCC1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO CC(CCC1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO 0 TCMID_I_35738 itcm_i_42472 42473 7a-hydroxysitosterol 5318414 CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C 0 TCMID_I_35811 itcm_i_42473 42474 cis-Limonene oxide 6452061 CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C 0 TCMID_I_35822 itcm_i_42474 42475 29-hydroxyDehydropachymic acid 137355885 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)OC(=O)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)OC(=O)C)C)C)C)O)C(=O)O 0 TCMID_I_35873 itcm_i_42475 42476 episyringaresinol 12309694 COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 TCMID_I_35981 MOL000365 itcm_i_42476 42477 Sativan 596401 COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC 2 TCMID_I_36660 itcm_i_42477 42478 trans nerolidol 8888 CC(=CCCC(=CCCC(C)(C=C)O)C)C CC(=CCCC(=CCCC(C)(C=C)O)C)C 0 TCMID_I_36789 itcm_i_42478 42479 quercetin-3-rutinoside-7-galactoside 13942388 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O 3 TCMID_I_37028 itcm_i_42479 42480 ergosta-7,22-diene-3-one 129685482 C[C@H](C=CC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C C[C@H](C=CC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C 0 TCMID_I_37167 itcm_i_42480 42481 10-heneicosene 5364553 CCCCCCCCCC/C=C/CCCCCCCCC CCCCCCCCCC/C=C/CCCCCCCCC 0 TCMID_I_37228 MOL001813 itcm_i_42481 42482 dolomite 61833 C(=O)([O-])[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2] C(=O)([O-])[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2] 0 TCMID_I_37300 itcm_i_42482 42483 huazhongilexone 11095 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O 2 TCMID_I_37386 itcm_i_42483 42484 jatropholone A 14059526 C[C@H]1CC2=C(C(=C3[C@@H]4[C@@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O C[C@H]1CC2=C(C(=C3[C@@H]4[C@@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O 1 TCMID_I_37414 itcm_i_42484 42485 xyloccensin K 5459293 C[C@@]12CC[C@H]3[C@]4([C@@]1(CC(=O)O[C@H]2C5=COC=C5)O)C[C@@H]6C(O4)C([C@@H](C3(C6=O)C)CC(=O)OC)(C)C C[C@@]12CC[C@H]3[C@]4([C@@]1(CC(=O)O[C@H]2C5=COC=C5)O)C[C@@H]6C(O4)C([C@@H](C3(C6=O)C)CC(=O)OC)(C)C 1 TCMID_I_37423 itcm_i_42485 42486 nuezhenoside 85137543 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 TCMID_I_37788 itcm_i_42486 42487 demethoxy curcumin 5324476 COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O 2 TCMID_I_37835 itcm_i_42487 42488 corylinin 90816564 CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C 3 TCMID_I_37908 itcm_i_42488 42489 psoracorylifol B 101401747 CC(C)[C@]12CC[C@@]([C@@H](O1)[C@H](O2)C3=CC=C(C=C3)O)(C)C=C CC(C)[C@]12CC[C@@]([C@@H](O1)[C@H](O2)C3=CC=C(C=C3)O)(C)C=C 1 TCMID_I_37923 itcm_i_42489 42490 albanin H 131751486 CC1=CC(CC(C1)(C)/C=C/C2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CC=C(C)C)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O CC1=CC(CC(C1)(C)/C=C/C2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CC=C(C)C)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O 6 TCMID_I_38364 itcm_i_42490 42491 mulberrofuran T 14583334 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O 5 TCMID_I_38366 itcm_i_42491 42492 ganoderenic acid F 72728370 CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 TCMID_I_38759 itcm_i_42492 42493 applanoxidic acid E 10324125 CC(CC(=O)/C=C(\C)/[C@H]1C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O CC(CC(=O)/C=C(\C)/[C@H]1C[C@H]([C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)C(=O)O 0 TCMID_I_38764 itcm_i_42493 42494 applanoxidic acid F 9983822 CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)C(=O)O CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)C(=O)O 0 TCMID_I_38765 itcm_i_42494 42495 13-epimanoyl oxide 2721426 C[C@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C C[C@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C 0 TCMID_I_38784 itcm_i_42495 42496 alectorialin 13963332 CC1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2)O)C)O)O)C=O)O CC1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2)O)C)O)O)C=O)O 2 TCMID_I_38788 itcm_i_42496 42497 tarasaponin V 14309061 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C 0 TCMID_I_38862 itcm_i_42497 42498 isolimonexic acid 5321282 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C 0 TCMID_I_39260 itcm_i_42498 42499 22-Tricosenoicacid 543855 C=CCCCCCCCCCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCCCCCCCCCC(=O)O 0 TCMID_I_39675 itcm_i_42499 42500 epijasminoside A 76551288 CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C 0 TCMID_I_40194 itcm_i_42500 42501 7-hydroxy-5-methoxy-chromone 129848159 COC1=CC(=CC2=C1C(=O)C=CO2)O COC1=CC(=CC2=C1C(=O)C=CO2)O 2 TCMID_I_40202 itcm_i_42501 42502 Benzene,2-methoxy-4-methyl-1-(1-methylethyl)- 18364688 CC1=CC(=C(C=C1)C(C)C)O.COC CC1=CC(=C(C=C1)C(C)C)O.COC 1 TCMID_I_40522 itcm_i_42502 42503 (E,Z)-3,6-Nodien-1-ol 44630408 CC/C=C\C/C=C/CCO CC/C=C\C/C=C/CCO 0 TCMID_I_41003 itcm_i_42503 42504 Astragaloside 5488387 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 TCMID_I_41137 itcm_i_42504 42505 benzoylmesaconitine 122173204 CN1C[C@@]2([C@@H](C[C@H]([C@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@H]5O)OC)O)O)OC)OC)O)COC CN1C[C@@]2([C@@H](C[C@H]([C@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@H]5O)OC)O)O)OC)OC)O)COC 1 TCMID_I_41139 itcm_i_42505 42506 1,4-heptadiene 5367564 CC/C=C/CC=C CC/C=C/CC=C 0 TCMID_I_41633 itcm_i_42506 42507 (6aR, 11aR)-3,4-dihydroxy-9-methoxypterocarpan 44257449 COC1=C(C=C2C3COC4=C(C3OC2=C1)C=CC(=C4)O)O COC1=C(C=C2C3COC4=C(C3OC2=C1)C=CC(=C4)O)O 2 TCMID_I_41735 itcm_i_42507 42508 (6aR, 11aR)-3-hydroxy-8,9-dimethoxypterocarpan 454891 COC1=CC2=C(C=C1)C3C(CO2)C4=CC(=C(C=C4O3)OC)O COC1=CC2=C(C=C1)C3C(CO2)C4=CC(=C(C=C4O3)OC)O 2 TCMID_I_41737 itcm_i_42508 42509 (6aR,11aR)-4-methoxymedicarpin 14077266 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4OC)O COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4OC)O 2 TCMID_I_41738 itcm_i_42509 42510 (2R,3R)-3,5-dihydroxy-7-methoxyflavanone 46883390 COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O 2 TCMID_I_41913 itcm_i_42510 42511 (2R,3R)-3,7-dihydroxyflavanone 14730799 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O 2 TCMID_I_42005 itcm_i_42511 42512 5,6-Didehydroginsenoside Rd 131846303 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C 0 TCMID_I_42471 itcm_i_42512 42513 1,8-dihydroxy-3,5,7-trimethoxyxanthone 14779538 COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)OC)OC)O COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)OC)OC)O 3 TCMID_I_42805 itcm_i_42513 42514 NH3 222 N N 0 TCMID_I_43131 itcm_i_42514 42515 1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 23274265 C/C/1=C/CC(/C=C\CC2(C(O2)CC1)C)(C)C C/C/1=C/CC(/C=C\CC2(C(O2)CC1)C)(C)C 0 TCMID_I_43201 itcm_i_42515 42516 kanzonol J 131752862 CC1(CCC2=C(C3=C(C=C2O1)OCC(C3)C4=C5C(=C(C=C4)O)C=CC(O5)(C)C)OC)C CC1(CCC2=C(C3=C(C=C2O1)OCC(C3)C4=C5C(=C(C=C4)O)C=CC(O5)(C)C)OC)C 2 TCMID_I_43214 itcm_i_42516 42517 3,5,7,2',6'-pentahydroxyflavanone 71307292 C1=CC(=C(C(=C1)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C(=C1)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 TCMID_I_43226 itcm_i_42517 42518 Paeonimetabolin I 127381 CC1C2CC3(C(CC2=O)(OC1O3)C)O CC1C2CC3(C(CC2=O)(OC1O3)C)O 0 TCMID_I_43249 itcm_i_42518 42519 (-)-zingiberene 521253 CC1=CCC(C=C1)C(C)CCC=C(C)C CC1=CCC(C=C1)C(C)CCC=C(C)C 0 TCMID_I_43330 itcm_i_42519 42520 ISL 83686 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O 0 TCMID_I_43362 itcm_i_42520 42521 (2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol 9808627 COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O 4 MOL000005 itcm_i_42521 42522 (3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene 11106487 C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1 C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1 0 MOL000031 itcm_i_42522 42523 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-3-ol 15976101 CCC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CCC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL000033 itcm_i_42523 42524 PHA 6925665 C1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] C1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 1 SMIT17168 MOL000041 itcm_i_42524 42525 LPG 7311724 C[C@@H](C(=O)[O-])[NH3+] C[C@@H](C(=O)[O-])[NH3+] 0 SMIT02028 | SMIT02173 | SMIT14217 MOL000042 itcm_i_42525 42526 atractylone 12299876 CC1=COC2=C1C[C@H]3C(=C)CCC[C@]3(C2)C CC1=COC2=C1C[C@H]3C(=C)CCC[C@]3(C2)C 1 MOL000046 itcm_i_42526 42527 juniper camphor 7466421 CC(=C1CC[C@]2(CCC[C@@]([C@H]2C1)(C)O)C)C CC(=C1CC[C@]2(CCC[C@@]([C@H]2C1)(C)O)C)C 0 MOL000047 itcm_i_42527 42528 (5E,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 9601230 C/C/1=C\CC2=C(C/C(=C\CC1)/C)OC=C2C C/C/1=C\CC2=C(C/C(=C\CC1)/C)OC=C2C 1 MOL000048 itcm_i_42528 42529 GLY 5257127 C(C(=O)[O-])[NH3+] C(C(=O)[O-])[NH3+] 0 MOL000050 itcm_i_42529 42530 Gulutamine 44272391 C(CC(=O)O)[C@@H](C(=O)[O-])[NH3+] C(CC(=O)O)[C@@H](C(=O)[O-])[NH3+] 0 MOL000052 itcm_i_42530 42531 L- 28782 C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N 0 MOL000054 itcm_i_42531 42532 DTY 6942100 C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O 1 MOL000056 itcm_i_42532 42533 Prolinum 6971047 C1C[C@H]([NH2+]C1)C(=O)[O-] C1C[C@H]([NH2+]C1)C(=O)[O-] 0 SMIT17319 MOL000061 itcm_i_42533 42534 D-Serin 6857549 C([C@H](C(=O)[O-])[NH3+])O C([C@H](C(=O)[O-])[NH3+])O 0 MOL000064 itcm_i_42534 42535 ASI 44367445 C([C@@H](C(=O)O)[NH3+])C(=O)[O-] C([C@@H](C(=O)O)[NH3+])C(=O)[O-] 0 MOL000065 itcm_i_42535 42536 L-Valin 6971018 CC(C)[C@@H](C(=O)[O-])[NH3+] CC(C)[C@@H](C(=O)[O-])[NH3+] 0 SMIT01800 MOL000067 itcm_i_42536 42537 L-Ile 7043901 CC[C@H](C)[C@@H](C(=O)[O-])[NH3+] CC[C@H](C)[C@@H](C(=O)[O-])[NH3+] 0 MOL000068 itcm_i_42537 42538 Istidi 6971009 C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+] C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+] 1 MOL000071 itcm_i_42538 42539 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3one 46881044 COC1=C(C=CC(=C1)CCC(=O)/C=C/C=C/C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)CCC(=O)/C=C/C=C/C2=CC(=C(C=C2)O)OC)O 2 MOL000076 itcm_i_42539 42540 PHB 3702506 C1=CC(=CC=C1C(=O)[O-])[OH2+] C1=CC(=CC=C1C(=O)[O-])[OH2+] 1 MOL000103 itcm_i_42540 42541 Smitilbin 6325418 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O 2 MOL000139 itcm_i_42541 42542 [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 10457774 C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O 2 MOL000157 itcm_i_42542 42543 [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 16755425 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O 2 MOL000159 itcm_i_42543 42544 atractylone 12138536 CC1=COC2=C1C[C@@H]3C(=C)CCC[C@]3(C2)C CC1=COC2=C1C[C@@H]3C(=C)CCC[C@]3(C2)C 1 MOL000164 itcm_i_42544 42545 2-[(2S,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol 10353528 C[C@H]1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)C C[C@H]1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)C 0 MOL000165 itcm_i_42545 42546 atractylenolide iii 14420566 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@]2(OC1=O)O)C CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@]2(OC1=O)O)C 0 MOL000178 itcm_i_42546 42547 Izosafrol 1549044 C/C=C\C1=CC2=C(C=C1)OCO2 C/C=C\C1=CC2=C(C=C1)OCO2 1 MOL000203 itcm_i_42547 42548 (1S,2S,5R,7R)-8-azabicyclo[3.2.1]octane-2,7-diol 21121210 C1C[C@@H]([C@H]2[C@@H](C[C@@H]1N2)O)O C1C[C@@H]([C@H]2[C@@H](C[C@@H]1N2)O)O 0 MOL000215 itcm_i_42548 42549 BOX 20144841 [H+].C1=CC=C(C=C1)C(=O)[O-] [H+].C1=CC=C(C=C1)C(=O)[O-] 1 MOL000219 itcm_i_42549 42550 1,7-diphenyl-5-hydroxy-6-hepten-3-one 57520989 C1=CC=C(C=C1)CCC(=O)C[C@@H](/C=C/C2=CC=CC=C2)O C1=CC=C(C=C1)CCC(=O)C[C@@H](/C=C/C2=CC=CC=C2)O 2 MOL000238 itcm_i_42550 42551 Dimethyl L-malate 10285815 COC(=O)C[C@@H](C(=O)OC)O COC(=O)C[C@@H](C(=O)OC)O 0 MOL000281 itcm_i_42551 42552 L-uridine 40428662 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@@H](O2)CO)O)O C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@@H](O2)CO)O)O 1 MOL000284 itcm_i_42552 42553 β-amyrin acetate 51398127 CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)C)C CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)C)C 0 MOL000286 itcm_i_42553 42554 (2R,3R,3aS)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one 21722980 C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12CC=C)OC)C3=CC4=C(C=C3)OCO4 C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@]12CC=C)OC)C3=CC4=C(C=C3)OCO4 1 MOL000308 itcm_i_42554 42555 futokadsurin C 46228348 C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=C(C(=CC=C4)OC)OC)C C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=C(C(=CC=C4)OC)OC)C 2 MOL000312 itcm_i_42555 42556 acetic acid [(1R,5S,6R,7R,8R)-3-allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-8-bicyclo[3.2.1]oct-2-enyl] ester 11429497 C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC 1 SMIT16141 MOL000320 itcm_i_42556 42557 3'-methyleriodictyol 12310452 COC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 MOL000338 itcm_i_42557 42558 succinic acid 21952380 [H+].[H+].C(CC(=O)[O-])C(=O)[O-] [H+].[H+].C(CC(=O)[O-])C(=O)[O-] 0 MOL000346 itcm_i_42558 42559 4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol 10130521 COC1=CC(=CC(=C1O)OC)/C=C\CO COC1=CC(=CC(=C1O)OC)/C=C\CO 1 MOL000348 itcm_i_42559 42560 sitosterol 12303645 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C 0 MOL000359 itcm_i_42560 42561 13-hydroxy-9,11-octadecadienoic acid 21159006 CCCCC[C@H](/C=C/C=C/CCCCCCCC(=O)O)O CCCCC[C@H](/C=C/C=C/CCCCCCCC(=O)O)O 0 MOL000381 itcm_i_42561 42562 gamma-aminobutyric acid 6992099 C(CC(=O)[O-])C[NH3+] C(CC(=O)[O-])C[NH3+] 0 MOL000388 itcm_i_42562 42563 GGB 46224610 C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+] C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+] 0 MOL000395 itcm_i_42563 42564 Flavaxin 6759 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O 1 MOL000400 itcm_i_42564 42565 Crystal VI 70-47-3 6992089 C([C@@H](C(=O)[O-])[NH3+])C(=O)N C([C@@H](C(=O)[O-])[NH3+])C(=O)N 0 SMIT02242 | SMIT02630 MOL000429 itcm_i_42565 42566 (Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 961-29-5 6603886 C1=CC(=CC=C1/C=C\C(=O)C2=C(C=C(C=C2)O)O)O C1=CC(=CC=C1/C=C\C(=O)C2=C(C=C(C=C2)O)O)O 2 SMIT00122 MOL000436 itcm_i_42566 42567 hypaphorine 442107 C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O 2 MOL000446 itcm_i_42567 42568 (Z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 5315562 C1=CC(=C(C=C1/C=C\C(=O)C2=C(C=C(C=C2)O)O)O)O C1=CC(=C(C=C1/C=C\C(=O)C2=C(C=C(C=C2)O)O)O)O 2 SMIT14524 MOL000460 itcm_i_42568 42569 levodopa 6971033 C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])O)O C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])O)O 1 MOL000482 itcm_i_42569 42570 campesterol 12358798 C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C 0 MOL000493 itcm_i_42570 42571 5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-p-benzoquinone 10403457 COC1=C(C(=O)C(=CC1=O)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC COC1=C(C(=O)C(=CC1=O)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC 1 SMIT17123 MOL000494 itcm_i_42571 42572 isosativan 14058036 COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)OC)OC2)O COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)OC)OC2)O 2 MOL000509 itcm_i_42572 42573 bornyl cinmate 21160506 C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)/C=C/C3=CC=CC=C3 C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)/C=C/C3=CC=CC=C3 1 MOL000516 itcm_i_42573 42574 luteolin-4'-O-β-D-glucoside 67128659 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 MOL000527 itcm_i_42574 42575 55675_FLUKA 10176122 C1=CC(=O)O[C@@H]1CO C1=CC(=O)O[C@@H]1CO 0 MOL000541 itcm_i_42575 42576 (-)-Chimonthine 442058 CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4NC6=CC=CC=C56)C CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4NC6=CC=CC=C56)C 2 MOL000553 itcm_i_42576 42577 arbutin 40467854 C1=CC(=CC=C1O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O C1=CC(=CC=C1O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O 1 MOL000578 itcm_i_42577 42578 FUM 21883788 [H+].[H+].C(=C/C(=O)[O-])\C(=O)[O-] [H+].[H+].C(=C/C(=O)[O-])\C(=O)[O-] 0 MOL000602 itcm_i_42578 42579 (3aR,4R,6Z,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[d]furan-2-one 10399772 C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)O)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)O)C(=C)C(=O)O2 0 MOL000603 itcm_i_42579 42580 (14S)-14-methylpalmitic acid 16039117 CC[C@H](C)CCCCCCCCCCCCC(=O)O CC[C@H](C)CCCCCCCCCCCCC(=O)O 0 MOL000617 itcm_i_42580 42581 Stepholidine 12442999 COC1=C(C=C2[C@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O COC1=C(C=C2[C@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O 2 MOL000627 itcm_i_42581 42582 coumaroyltyramine 13939145 C1=CC(=CC=C1CCNC(=O)/C=C\C2=CC=C(C=C2)O)O C1=CC(=CC=C1CCNC(=O)/C=C\C2=CC=C(C=C2)O)O 2 MOL000631 itcm_i_42582 42583 loganic acid_qt 25026155 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O 0 MOL000656 itcm_i_42583 42584 Kushenol E 5318894 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C 2 MOL000657 itcm_i_42584 42585 Morindin 5319896 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C)O)O)O)O)O)O)O 2 MOL000726 itcm_i_42585 42586 Mulberrochromene 5319925 CC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C CC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C 3 MOL000727 itcm_i_42586 42587 (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one 9838882 C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O 2 MOL000741 itcm_i_42587 42588 Dihydronepetalactone 58651660 C[C@H]1CC[C@@H]2[C@H]1C(=O)OC[C@H]2C C[C@H]1CC[C@@H]2[C@H]1C(=O)OC[C@H]2C 0 MOL000744 itcm_i_42588 42589 luteolin-7-O-α-L-rhamnopyranosyl(1→2)-β-D-glucopyranside 25203781 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O 3 MOL000768 itcm_i_42589 42590 polyporusterone,a 15168039 C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C 0 MOL000809 itcm_i_42590 42591 polyporusterone,c 44575600 C[C@@H]([C@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)C C[C@@H]([C@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)C 0 MOL000811 itcm_i_42591 42592 GLA 439357 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O 0 MOL000814 itcm_i_42592 42593 (2S)-2-hydroxylignoceric acid 18667409 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)O CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)O 0 MOL000818 itcm_i_42593 42594 3,3-Dimethylcyclohexanol 59649284 CC1(CCC[C@@H](C1)O)C CC1(CCC[C@@H](C1)O)C 0 MOL000883 itcm_i_42594 42595 (3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene 20307-84-0 | 20307-84-0 12004383 CC(C)C1=C[C@H]([C@@](CC1)(C)C=C)C(=C)C CC(C)C1=C[C@H]([C@@](CC1)(C)C=C)C(=C)C 0 SMIT00471 | SMIT01098 MOL000909 itcm_i_42595 42596 tricyclene 55250308 CC1(C2C[C@H]3C1([C@H]3C2)C)C CC1(C2C[C@H]3C1([C@H]3C2)C)C 0 MOL000913 itcm_i_42596 42597 (S)-()-2-Nonol 11094753 CCCCCCC[C@H](C)O CCCCCCC[C@H](C)O 0 MOL000919 itcm_i_42597 42598 (1S,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 12900741 C/C/1=C\CC(/C=C/C[C@]2([C@@H](O2)CC1)C)(C)C C/C/1=C\CC(/C=C/C[C@]2([C@@H](O2)CC1)C)(C)C 0 MOL000939 itcm_i_42598 42599 bisdemethoxycurcumin 45934475 C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C\C2=CC=C(C=C2)O)O C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C\C2=CC=C(C=C2)O)O 2 MOL000945 itcm_i_42599 42600 (3S,3aS,8aS)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one 21698-40-8 10263440 CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O 0 SMIT01580 MOL000952 itcm_i_42600 42601 (3R,6E,10S)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione 13657-68-6 10466651 C[C@H]1CC/C=C(/CC(=O)[C@H](CC1=O)C(C)C)\C C[C@H]1CC/C=C(/CC(=O)[C@H](CC1=O)C(C)C)\C 0 SMIT00200 MOL000957 itcm_i_42601 42602 bergamotene 12300073 CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C 0 MOL000967 itcm_i_42602 42603 beta-Bisabolene 68128 CC1=CC[C@@H](CC1)C(=C)CCC=C(C)C CC1=CC[C@@H](CC1)C(=C)CCC=C(C)C 0 MOL000968 itcm_i_42603 42604 guggulsterol V 51521444 C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C 0 MOL000997 itcm_i_42604 42605 (5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenthren-3-one 12071382 C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C4)C)C)(C)C C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C4)C)C)(C)C 0 MOL001012 itcm_i_42605 42606 1,8-cineole 15775266 CC1(CC2(CCC1CC2)C)C CC1(CC2(CCC1CC2)C)C 0 MOL001016 itcm_i_42606 42607 3,3,7-trimethylocta-1,6-diene 10986446 CC(=CCCC(C)(C)C=C)C CC(=CCCC(C)(C)C=C)C 0 MOL001017 itcm_i_42607 42608 diayangambin 51407984 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2 MOL001033 itcm_i_42608 42609 [(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate 442474 CC(=CCC[C@](C)(C=C)OC(=O)C)C CC(=CCC[C@](C)(C=C)OC(=O)C)C 0 MOL001103 itcm_i_42609 42610 2-[(1R)-2,2,3-trimethyl-1-cyclopent-3-enyl]ethal 1252759 CC1=CC[C@@H](C1(C)C)CC=O CC1=CC[C@@H](C1(C)C)CC=O 0 MOL001114 itcm_i_42610 42611 Guggulsterone 6439929 C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 MOL001175 itcm_i_42611 42612 cis-caryophyllene 5498519 C/C/1=C/CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C C/C/1=C/CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C 0 MOL001189 itcm_i_42612 42613 (1R,5R,7S)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 13889654 CC1=CC[C@@H]2C[C@H]1[C@@]2(C)CCC=C(C)C CC1=CC[C@@H]2C[C@H]1[C@@]2(C)CCC=C(C)C 0 MOL001201 itcm_i_42613 42614 trans-β-bergamotene 12300069 CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C 0 MOL001204 itcm_i_42614 42615 lilyl butyrate 36690113 CCCC(=O)O[C@](C)(CCC=C(C)C)C=C CCCC(=O)O[C@](C)(CCC=C(C)C)C=C 0 MOL001213 itcm_i_42615 42616 (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol 6540731 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C 0 MOL001220 itcm_i_42616 42617 7-TETRADECENE 5364651 CCCCCC/C=C/CCCCCC CCCCCC/C=C/CCCCCC 0 MOL001221 itcm_i_42617 42618 Pencozol 40427894 CCC[C@H](CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CCC[C@H](CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl 2 MOL001233 itcm_i_42618 42619 thunbergol 10946210 C/C/1=C\CC[C@@](/C=C/[C@@H](CC/C(=C/CC1)/C)C(C)C)(C)O C/C/1=C\CC[C@@](/C=C/[C@@H](CC/C(=C/CC1)/C)C(C)C)(C)O 0 MOL001234 itcm_i_42619 42620 epilupeol acetate 40884505 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C 0 MOL001239 itcm_i_42620 42621 (4aR,5S,8R,8aR)-8-hydroxy-5-isopropyl-3,8-dimethyl-1,4a,5,6,7,8a-hexahydrophthalen-2-one 15275959 CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1=O)(C)O)C(C)C CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1=O)(C)O)C(C)C 0 MOL001249 itcm_i_42621 42622 cembrene,a 45272262 C/C/1=C\CC/C(=C/C/C=C(/C=C\[C@H](CC1)C(C)C)\C)/C C/C/1=C\CC/C(=C/C/C=C(/C=C\[C@H](CC1)C(C)C)\C)/C 0 MOL001269 itcm_i_42622 42623 80-57-9 65724 CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C 0 MOL001273 itcm_i_42623 42624 olibanumol,c 15512326 CC(C)[C@]1(CCC(=CC1)CO)O CC(C)[C@]1(CCC(=CC1)CO)O 0 MOL001288 itcm_i_42624 42625 (1S,2S)-1,2-bis(2-furyl)ethane-1,2-diol 10607833 C1=COC(=C1)[C@H]([C@@H](C2=CC=CO2)O)O C1=COC(=C1)[C@H]([C@@H](C2=CC=CO2)O)O 2 MOL001299 itcm_i_42625 42626 Azelex 19347555 [H+].[H+].C(CCCC(=O)[O-])CCCC(=O)[O-] [H+].[H+].C(CCCC(=O)[O-])CCCC(=O)[O-] 0 MOL001314 itcm_i_42626 42627 campesterol-3-O-β-D-glucopyranoside_qt 57511408 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C 0 MOL001316 itcm_i_42627 42628 MNN 439767 C1=CC=C(C=C1)[C@@H](C#N)O C1=CC=C(C=C1)[C@@H](C#N)O 1 MOL001366 itcm_i_42628 42629 Grandidentatin 52041673 C1CC[C@H]([C@@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O C1CC[C@H]([C@@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O 1 MOL001369 itcm_i_42629 42630 Salireposide_qt 12300041 C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)O 2 MOL001373 itcm_i_42630 42631 ZINC04661833 7312691 CC1=C(C(CCC1)(C)C)/C=C/[C@H](C)O CC1=C(C(CCC1)(C)C)/C=C/[C@H](C)O 0 MOL001383 itcm_i_42631 42632 (E)-4-[(1R,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one 10798423 CC(=O)/C=C/[C@@]12[C@@](O1)(CCCC2(C)C)C CC(=O)/C=C/[C@@]12[C@@](O1)(CCCC2(C)C)C 0 MOL001384 itcm_i_42632 42633 picrocrocin_qt 25201359 CC1=C(C(C[C@@H](C1)O)(C)C)C=O CC1=C(C(C[C@@H](C1)O)(C)C)C=O 0 MOL001409 itcm_i_42633 42634 leonuride 46227138 C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 MOL001436 itcm_i_42634 42635 4-Guanidinobutanoate 25200642 C(CC(=O)[O-])C[NH+]=C(N)N C(CC(=O)[O-])C[NH+]=C(N)N 0 MOL001441 itcm_i_42635 42636 citric acid 19782904 [H+].[H+].[H+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O [H+].[H+].[H+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O 0 MOL001456 itcm_i_42636 42637 FITONE 1810796 C[C@@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C C[C@@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C 0 MOL001487 itcm_i_42637 42638 Sobatum 6744 CC[C@@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL001488 itcm_i_42638 42639 bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate 7057920 CCCC[C@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC CCCC[C@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC 1 MOL001490 itcm_i_42639 42640 (E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol 9971827 C[C@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C C[C@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C 0 MOL001504 itcm_i_42640 42641 ZINC03996196 7299790 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 MOL001555 itcm_i_42641 42642 calarene 15560279 C[C@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3(C)C)CC2)C C[C@H]1CCC=C2[C@@]1([C@@H]3[C@@H](C3(C)C)CC2)C 0 MOL001566 itcm_i_42642 42643 (2R,4aR,8aR)-2-methyldecalin 12816526 C[C@@H]1CC[C@H]2CCCC[C@@H]2C1 C[C@@H]1CC[C@H]2CCCC[C@@H]2C1 0 MOL001576 itcm_i_42643 42644 [(3S)-3,7-dimethylocta-1,6-dien-3-yl] propanoate 1616358 CCC(=O)O[C@@](C)(CCC=C(C)C)C=C CCC(=O)O[C@@](C)(CCC=C(C)C)C=C 0 MOL001584 itcm_i_42644 42645 1,4-cadidiene 50986185 C[C@H]1CC[C@@H]([C@@H]2C1=CCC(=C2)C)C(C)C C[C@H]1CC[C@@H]([C@@H]2C1=CCC(=C2)C)C(C)C 0 MOL001602 itcm_i_42645 42646 ZINC03982454 11870467 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C 0 MOL001607 itcm_i_42646 42647 scandoside_qt 71577496 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O 0 MOL001662 itcm_i_42647 42648 asperglaucide 13855373 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 MOL001677 itcm_i_42648 42649 (1S,4S)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone 6432452 C[C@H]1C2C[C@]2(CC1=O)C(C)C C[C@H]1C2C[C@]2(CC1=O)C(C)C 0 MOL001679 itcm_i_42649 42650 methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate 10466307 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O 0 MOL001681 itcm_i_42650 42651 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione 688352 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@@H](CO)O CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@@H](CO)O 2 MOL001701 itcm_i_42651 42652 Neryl isovalerate 5362830 CC(C)CC(=O)OC/C=C(\C)/CCC=C(C)C CC(C)CC(=O)OC/C=C(\C)/CCC=C(C)C 0 MOL001705 itcm_i_42652 42653 picropodophyllone 1618391 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 2 MOL001708 itcm_i_42653 42654 3,7,11-trimethyl-1-dodecanol 12944527 C[C@H](CCC[C@H](C)CCO)CCCC(C)C C[C@H](CCC[C@H](C)CCO)CCCC(C)C 0 MOL001711 itcm_i_42654 42655 (5R,5aR,8aR,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-8-one 11047943 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O 2 MOL001713 itcm_i_42655 42656 MLI 23511544 [H+].[H+].C(C(=O)[O-])C(=O)[O-] [H+].[H+].C(C(=O)[O-])C(=O)[O-] 0 MOL001738 itcm_i_42656 42657 1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 7059439 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O 1 MOL001743 itcm_i_42657 42658 ZINC03860434 7057921 CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@H](CC)CCCC CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@H](CC)CCCC 1 MOL001749 itcm_i_42658 42659 glucobrassicin_qt 25202091 C1=CC=C2C(=C1)C(=CN2)CC(=S)NOS(=O)(=O)O C1=CC=C2C(=C1)C(=CN2)CC(=S)NOS(=O)(=O)O 2 MOL001751 itcm_i_42659 42660 sinigrin 45479598 C=CCC(=S)NOS(=O)(=O)O C=CCC(=S)NOS(=O)(=O)O 0 MOL001761 itcm_i_42660 42661 beta-Sitosterol-alpha-glucoside 12309077 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 MOL001770 itcm_i_42661 42662 WV 6923516 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] 2 MOL001780 itcm_i_42662 42663 (+)-isolariciresinol 12311071 COC1=C(C=C2[C@@H]([C@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=C2[C@@H]([C@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O 2 MOL001786 itcm_i_42663 42664 2,3-dihydro-4-hydroxy-2-oxo-indole-3-acetonitrile 60156058 C1=CC2=C([C@H](C(=O)N2)CC#N)C(=C1)O C1=CC2=C([C@H](C(=O)N2)CC#N)C(=C1)O 1 MOL001791 itcm_i_42664 42665 HX 790 C1=NC2=C(N1)C(=O)N=CN2 C1=NC2=C(N1)C(=O)N=CN2 2 MOL001831 itcm_i_42665 42666 clemastanin B_qt 56850102 COC1=C(C=CC(=C1)C[C@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)C[C@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O 2 MOL001845 itcm_i_42666 42667 octadec-7-enoic acid 5282756 CCCCCCCCCC/C=C/CCCCCC(=O)O CCCCCCCCCC/C=C/CCCCCC(=O)O 0 MOL001855 itcm_i_42667 42668 FMT 18971002 [H+].C(=O)[O-] [H+].C(=O)[O-] 0 MOL001859 itcm_i_42668 42669 OXL 18676629 [H+].[H+].C(=O)(C(=O)[O-])[O-] [H+].[H+].C(=O)(C(=O)[O-])[O-] 0 MOL001880 itcm_i_42669 42670 Tricine 6992779 C(C(=O)[O-])[NH2+]C(CO)(CO)CO C(C(=O)[O-])[NH2+]C(CO)(CO)CO 0 MOL001882 itcm_i_42670 42671 SRT 447315 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O 0 MOL001887 itcm_i_42671 42672 2,2-dimethylcyclohexanol 638180 CC1(CCCC[C@@H]1O)C CC1(CCCC[C@@H]1O)C 0 MOL001888 itcm_i_42672 42673 Anemosapogenin 11812750 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O 0 MOL001957 itcm_i_42673 42674 androstane-3,11,17-triol 58857078 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@H]2[C@H](C[C@]4([C@@H]3CC[C@@H]4O)C)O)O C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@H]2[C@H](C[C@]4([C@@H]3CC[C@@H]4O)C)O)O 0 MOL001976 itcm_i_42674 42675 disacoside B_qt 40469778 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O 0 MOL001982 itcm_i_42675 42676 ZINC01615307 11862128 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 MOL001985 itcm_i_42676 42677 AIDS045703 466155 COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O 2 MOL001988 itcm_i_42677 42678 SPBio_002209 6508206 C/C/1=C/CC(/C=C\C/C(=C\CC1)/C)(C)C C/C/1=C/CC(/C=C\C/C(=C\CC1)/C)(C)C 0 MOL002014 itcm_i_42678 42679 (E,2S)-4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-ol 11063310 CC1=CCCC([C@H]1/C=C/[C@H](C)O)(C)C CC1=CCCC([C@H]1/C=C/[C@H](C)O)(C)C 0 MOL002015 itcm_i_42679 42680 1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene 21159064 C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)C C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)C 0 MOL002017 itcm_i_42680 42681 Bis(2-ethylhexyl) adipate 40468166 CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@H](CC)CCCC CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@H](CC)CCCC 0 MOL002030 itcm_i_42681 42682 ISOQUERCITRIN 13179951 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O 3 MOL002051 itcm_i_42682 42683 9-Octadecenoic acid 57411980 CCC/C=C\CCCCCCCC(=O)O CCC/C=C\CCCCCCCC(=O)O 0 MOL002052 itcm_i_42683 42684 evofolin-B 46229015 COC1=C(C=CC(=C1)[C@@H](CO)C(=O)C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)[C@@H](CO)C(=O)C2=CC(=C(C=C2)O)OC)O 2 MOL002057 itcm_i_42684 42685 Epi-bicyclosesauiphellandrene 51351709 C[C@@H]1CC[C@@H](C2=CC(=C)CC[C@@H]12)C(C)C C[C@@H]1CC[C@@H](C2=CC(=C)CC[C@@H]12)C(C)C 0 MOL002061 itcm_i_42685 42686 hygroline 12310695 C[C@H](C[C@@H]1CCCN1C)O C[C@H](C[C@@H]1CCCN1C)O 0 MOL002065 itcm_i_42686 42687 (1S,5S)-7,7-dimethyl-2-methylenebicyclo[3.1.1]hept-3-ene 21631119 CC1([C@H]2C[C@@H]1C(=C)C=C2)C CC1([C@H]2C[C@@H]1C(=C)C=C2)C 0 MOL002108 itcm_i_42687 42688 (4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecalin 28237 CC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C CC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C 0 MOL002118 itcm_i_42688 42689 (1S,4E,8E,10R)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 11820258 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C 0 MOL002121 itcm_i_42689 42690 (1S,4R,5R)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol 6326181 CC(C)[C@@]12CC[C@@]([C@@H]1C2)(C)O CC(C)[C@@]12CC[C@@]([C@@H]1C2)(C)O 0 MOL002126 itcm_i_42690 42691 cyclohexane,1,1,2,3-tetramethyl- 57532263 C[C@H]1CCCC([C@H]1C)(C)C C[C@H]1CCCC([C@H]1C)(C)C 0 MOL002130 itcm_i_42691 42692 1-terpineol 12443330 CC(C)C1=CC[C@](CC1)(C)O CC(C)C1=CC[C@](CC1)(C)O 0 MOL002160 itcm_i_42692 42693 2,2,3-Trimethylcyclopent-3-ene-1-carboxaldehyde 15764610 CC1=CC[C@H](C1(C)C)C=O CC1=CC[C@H](C1(C)C)C=O 0 MOL002164 itcm_i_42693 42694 3-cyclohexen-1-ol 12532693 C1C[C@@H](CC=C1)O C1C[C@@H](CC=C1)O 0 MOL002175 itcm_i_42694 42695 (-)-spathulenol 13854251 C[C@]1(CC[C@H]2[C@@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O C[C@]1(CC[C@H]2[C@@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O 0 MOL002182 itcm_i_42695 42696 dl-3n-butylphthalide 9990075 CCCC[C@@H]1C2=CC=CC=C2C(=O)O1 CCCC[C@@H]1C2=CC=CC=C2C(=O)O1 1 MOL002189 itcm_i_42696 42697 scopolin 25791637 COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O 2 MOL002218 itcm_i_42697 42698 TAU 4068592 C(CS(=O)(=O)[O-])[NH3+] C(CS(=O)(=O)[O-])[NH3+] 0 MOL002223 itcm_i_42698 42699 Palmidin C 44567180 CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=CC=C3O 4 MOL002253 itcm_i_42699 42700 1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone 21770756 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)O 2 MOL002256 itcm_i_42700 42701 ZINC04081604 11876100 CC(=O)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC(=O)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 MOL002261 itcm_i_42701 42702 5-[(Z)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]resorcinol 10879760 COC1=C(C=C(C=C1)/C=C\C2=CC(=CC(=C2)O)O)O COC1=C(C=C(C=C1)/C=C\C2=CC(=CC(=C2)O)O)O 2 MOL002262 itcm_i_42702 42703 Rheinoside A 13888124 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@]2([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@]2([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O 2 MOL002269 itcm_i_42703 42704 1-O-Galloyl-glycerol 51543739 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H](CO)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H](CO)O 1 MOL002285 itcm_i_42704 42705 Emodin-1-O-beta-D-glucopyranoside 11968447 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O 2 MOL002288 itcm_i_42705 42706 physcione 71413104 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO 2 MOL002289 itcm_i_42706 42707 vitamin L1 3734162 C1=CC=C(C(=C1)C(=O)[O-])[NH3+] C1=CC=C(C(=C1)C(=O)[O-])[NH3+] 1 MOL002317 itcm_i_42707 42708 [[4-mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate 9548644 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 MOL002325 itcm_i_42708 42709 9-Oxofarnesol 5320326 CC(=CC(=O)C/C(=C\CC/C(=C/CO)/C)/C)C CC(=CC(=O)C/C(=C\CC/C(=C/CO)/C)/C)C 0 MOL002339 itcm_i_42709 42710 ZINC05225089 7567181 C[C@H]1CC(=O)C=C2[C@@]1(C[C@H](CC2)C(=C)C)C C[C@H]1CC(=O)C=C2[C@@]1(C[C@H](CC2)C(=C)C)C 0 MOL002349 itcm_i_42710 42711 Tinnevellin glucoside 5318296 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O 2 MOL002381 itcm_i_42711 42712 1-(1,6,8-trihydroxy-3-methyl-2-phthyl)ethanone 23643241 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)O CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)O 2 MOL002382 itcm_i_42712 42713 Deoxyandrographolide 15922991 C[C@@]12CC[C@H]([C@@]([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O 0 MOL002395 itcm_i_42713 42714 β-humulene 25229928 C/C/1=C\CC(/C=C/CC(=C)CC1)(C)C C/C/1=C\CC(/C=C/CC(=C)CC1)(C)C 0 MOL002451 itcm_i_42714 42715 β-sesquiphellandrene 12315493 C[C@@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1 C[C@@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1 0 MOL002452 itcm_i_42715 42716 [(3R)-3,7-dimethyloct-6-enyl] butanoate 23616651 CCCC(=O)OCC[C@H](C)CCC=C(C)C CCCC(=O)OCC[C@H](C)CCC=C(C)C 0 MOL002456 itcm_i_42716 42717 ZINC01850974 6973643 C[C@@]12CC[C@@H](C1)C([C@H]2O)(C)C C[C@@]12CC[C@@H](C1)C([C@H]2O)(C)C 0 MOL002458 itcm_i_42717 42718 Gingerglycolipid A 6450152 CCCO[C@H]1C([C@]([C@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)(O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)O CCCO[C@H]1C([C@]([C@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)(O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)O 0 MOL002461 itcm_i_42718 42719 [(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate 88692 C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C 0 MOL002471 itcm_i_42719 42720 ZINC04081584 7092657 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C 0 MOL002473 itcm_i_42720 42721 p-mentha-1,5-dien-8-ol 13965283 CC1=CC[C@H](C=C1)C(C)(C)O CC1=CC[C@H](C=C1)C(C)(C)O 0 MOL002474 itcm_i_42721 42722 ()-beta-Citronellene 10887985 C[C@@H](CCC=C(C)C)C=C C[C@@H](CCC=C(C)C)C=C 0 MOL002482 itcm_i_42722 42723 1-(4-Hydroxy-3-methoxyphenyl)decan-5-one 21117016 CCCCCC(=O)CCCCC1=CC(=C(C=C1)O)OC CCCCCC(=O)CCCCC1=CC(=C(C=C1)O)OC 1 MOL002483 itcm_i_42723 42724 [(3S)-3,7-dimethyloct-7-enyl] acetate 23616650 C[C@@H](CCCC(=C)C)CCOC(=O)C C[C@@H](CCCC(=C)C)CCOC(=O)C 0 MOL002489 itcm_i_42724 42725 Bicyclo[3. 1. 0]hex-2-ene,4-methyl-1-(1-methylethyl)- 12444328 C[C@H]1C=C[C@@]2([C@H]1C2)C(C)C C[C@H]1C=C[C@@]2([C@H]1C2)C(C)C 0 MOL002499 itcm_i_42725 42726 [(1S)-3-[(E)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 5315890 C/C=C/CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C C/C=C/CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C 0 MOL002501 itcm_i_42726 42727 Mesotrihydroxypiperidine 445612 C1[C@H](C([C@H](CN1)O)O)O C1[C@H](C([C@H](CN1)O)O)O 0 MOL002512 itcm_i_42727 42728 (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 10883331 COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O 2 MOL002535 itcm_i_42728 42729 (2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol 6576809 COC1=C(C=C(C=C1)[C@H]2[C@@H](CC3=C(O2)C=C(C=C3OC)OC)O)OC COC1=C(C=C(C=C1)[C@H]2[C@@H](CC3=C(O2)C=C(C=C3OC)OC)O)OC 2 MOL002543 itcm_i_42729 42730 ZINC02031653 6999724 C[C@H](CC=C)O C[C@H](CC=C)O 0 MOL002546 itcm_i_42730 42731 (3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one 10064490 C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C\4/CCOC4=O)CO3)(C)C C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C\4/CCOC4=O)CO3)(C)C 0 MOL002564 itcm_i_42731 42732 curcumin 24884282 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O 2 MOL002581 itcm_i_42732 42733 ZINC00035529 673467 C[C@](CO)([C@H]1CC2=C(C3=CC=CC=C3N=C2O1)OC)O C[C@](CO)([C@H]1CC2=C(C3=CC=CC=C3N=C2O1)OC)O 2 MOL002610 itcm_i_42733 42734 delta 7-stigmastenol 12315385 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL002643 itcm_i_42734 42735 niloticin 115404-57-4 44559946 C[C@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C C[C@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C 0 SMIT00511 MOL002660 itcm_i_42735 42736 guanosine 12219153 C1=NC2=C(N1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N C1=NC2=C(N1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N 2 MOL002687 itcm_i_42736 42737 D-Phenylalanine 6919011 C1=CC=C(C=C1)C[C@H](C(=O)[O-])[NH3+] C1=CC=C(C=C1)C[C@H](C(=O)[O-])[NH3+] 1 MOL002704 itcm_i_42737 42738 sesquiterpene 13345443 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O 3 MOL002728 itcm_i_42738 42739 LUT 448437 CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C 0 MOL002742 itcm_i_42739 42740 L-2-Amino-3-(5-hydroxyindolyl)propionic acid 6971044 C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] 2 MOL002746 itcm_i_42740 42741 (Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-2-norbornyl]pent-2-en-1-ol 20055019 C/C(=C/CC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)/CO C/C(=C/CC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)/CO 0 MOL002769 itcm_i_42741 42742 (5S)-5,9-dihydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-1-benzoxocin-2-one 5466955 C1[C@@H](/C(=C\C(=O)OC2=C1C=CC(=C2)O)/C3=CC=C(C=C3)O)O C1[C@@H](/C(=C\C(=O)OC2=C1C=CC(=C2)O)/C3=CC=C(C=C3)O)O 2 MOL002798 itcm_i_42742 42743 1-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 20055279 CC(=O)C1=CC(=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC CC(=O)C1=CC(=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC 1 MOL002801 itcm_i_42743 42744 trans-p-2-Menthen-1-ol 5319367 CC(C)[C@H]1CC[C@](C=C1)(C)O CC(C)[C@H]1CC[C@](C=C1)(C)O 0 MOL002829 itcm_i_42744 42745 3-Cyclohexene-1-methanol 12299191 C1C[C@@H](CC=C1)CO C1C[C@@H](CC=C1)CO 0 MOL002832 itcm_i_42745 42746 5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-penta-2,4-dien-1-one 6290038 COC1=C(C=CC(=C1)/C=C/C=C/C(=O)N2CCCCC2)O COC1=C(C=CC(=C1)/C=C/C=C/C(=O)N2CCCCC2)O 1 MOL002855 itcm_i_42746 42747 1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene 5846461 C/C/1=C/CCC(=C)/C=C\C(CCC1)(C)C C/C/1=C/CCC(=C)/C=C\C(CCC1)(C)C 0 MOL002856 itcm_i_42747 42748 ZINC02017307 1712076 C[C@@H](CCCC(C)(C)O)C=C C[C@@H](CCCC(C)(C)O)C=C 0 MOL002873 itcm_i_42748 42749 [(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate 11451146 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O 0 MOL002882 itcm_i_42749 42750 ZINC01592387 1549701 CC[C@H](C(=C)C)O CC[C@H](C(=C)C)O 0 MOL002887 itcm_i_42750 42751 5,7,2,5-tetrahydroxy-8,6-dimethoxyflavone 44258628 COC1=C(C=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O COC1=C(C=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O 3 MOL002909 itcm_i_42751 42752 Viscidulin III 44259518 COC1=C(C(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)O COC1=C(C(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)O 3 MOL002919 itcm_i_42752 42753 DIHYDROOROXYLIN 25721350 COC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=CC=C3)O COC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=CC=C3)O 2 MOL002937 itcm_i_42753 42754 (E)-Lilol pyranoxide 6428300 C[C@@]1(CC[C@@H](C(O1)(C)C)O)C=C C[C@@]1(CC[C@@H](C(O1)(C)C)O)C=C 0 MOL002944 itcm_i_42754 42755 ZINC02539267 7017921 C[C@H](CC=C)/C=C(\C)/C=O C[C@H](CC=C)/C=C(\C)/C=O 0 MOL002952 itcm_i_42755 42756 butin 28125525 C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O 2 MOL002975 itcm_i_42756 42757 Vestitone 44446897 COC1=CC(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)O COC1=CC(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)O 2 MOL003001 itcm_i_42757 42758 violanone 44446884 COC1=C(C(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)O COC1=C(C(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)O 2 MOL003002 itcm_i_42758 42759 (1R,4S,4aR)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1H-phthalene 10750739 C[C@H]1CC[C@@H](C2=CC(=C)CC[C@H]12)C(C)C C[C@H]1CC[C@@H](C2=CC(=C)CC[C@H]12)C(C)C 0 MOL003004 itcm_i_42759 42760 ZINC03978781 11870462 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL003036 itcm_i_42760 42761 methyl chlorogete 71720841 COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O)O COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O)O 1 MOL003048 itcm_i_42761 42762 Isothiazole, trimethyl- 581460 CC1=C(SN=C1C)C CC1=C(SN=C1C)C 1 MOL003052 itcm_i_42762 42763 PHYTANTRIOL 29945730 C[C@@H](CCC[C@@H](C)CCC[C@](C)([C@H](CO)O)O)CCCC(C)C C[C@@H](CCC[C@@H](C)CCC[C@](C)([C@H](CO)O)O)CCCC(C)C 0 MOL003061 itcm_i_42763 42764 4,5'-Retro-.beta.,.beta.-Carotene-3,3'-dione, 4',5'-didehydro- 5380108 CC\1=CC(=O)CC(/C1=C/C=C(/C=C/C=C(/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(CC(=O)C=C2C)(C)C)/C)/C)\C)\C)(C)C CC\1=CC(=O)CC(/C1=C/C=C(/C=C/C=C(/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(CC(=O)C=C2C)(C)C)/C)/C)\C)\C)(C)C 0 MOL003062 itcm_i_42764 42765 7-epi-Loganin 7160355 C[C@H]1[C@@H](C[C@@H]2[C@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@H]1[C@@H](C[C@@H]2[C@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 MOL003099 itcm_i_42765 42766 4'-Hydroxy-3'-methoxycinmaldehyde 5352904 COC1=C(C=CC(=C1)/C=C\C=O)O COC1=C(C=CC(=C1)/C=C\C=O)O 1 MOL003179 itcm_i_42766 42767 HRP 6971055 C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)[O-])[NH3+] C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)[O-])[NH3+] 2 MOL003200 itcm_i_42767 42768 8-Epilpganic acid_qt 49775370 C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O)O 0 MOL003203 itcm_i_42768 42769 Tingenone 441687 C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C 0 MOL003223 itcm_i_42769 42770 (3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one 6326196 C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O 0 MOL003237 itcm_i_42770 42771 Cornoside 3084796 C1=CC(C=CC1=O)(CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O C1=CC(C=CC1=O)(CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O 0 MOL003288 itcm_i_42771 42772 ZINC00402871 6951097 C1=CC(=C(C=C1[C@H](CO)O)O)O C1=CC(=C(C=C1[C@H](CO)O)O)O 1 MOL003335 itcm_i_42772 42773 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 5320854 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 MOL003345 itcm_i_42773 42774 olivil 44566587 COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O 2 MOL003355 itcm_i_42774 42775 Ecliptasaponin D_qt 29927648 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O 0 MOL003384 itcm_i_42775 42776 Ecliptasaponin 44584168 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 MOL003385 itcm_i_42776 42777 3-[(2S)-2,3-dihydroxy-3-methyl-butyl]-4-methoxy-1-methyl-carbostyril 10902387 CC(C)([C@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O CC(C)([C@H](CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O 2 SMIT15225 MOL003387 itcm_i_42777 42778 (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-3-ol 21670847 CC[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 MOL003395 itcm_i_42778 42779 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4R)-1,4-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-3-ol 21670844 CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 MOL003397 itcm_i_42779 42780 CCRIS 1712 73687 C[C@@]12CCCC([C@H]1CC=C([C@H]2C=O)C=O)(C)C C[C@@]12CCCC([C@H]1CC=C([C@H]2C=O)C=O)(C)C 0 MOL003415 itcm_i_42780 42781 2-Decel 5354834 CCCCCCC/C=C\C=O CCCCCCC/C=C\C=O 0 MOL003443 itcm_i_42781 42782 (2S)-2-myristyloxirane 10900762 CCCCCCCCCCCCCC[C@H]1CO1 CCCCCCCCCCCCCC[C@H]1CO1 0 MOL003449 itcm_i_42782 42783 dodec-2-el 5283361 CCCCCCCCC/C=C/C=O CCCCCCCCC/C=C/C=O 0 MOL003450 itcm_i_42783 42784 ZINC02571348 7021340 CCCCCC[C@@H](C=C)O CCCCCC[C@@H](C=C)O 0 MOL003453 itcm_i_42784 42785 2,6,10,14-tetramethylhexadecane 42627075 CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 0 MOL003457 itcm_i_42785 42786 Lilac aldehyde D 71587756 C[C@@H](C=O)[C@H]1CC[C@](O1)(C)C=C C[C@@H](C=O)[C@H]1CC[C@](O1)(C)C=C 0 MOL003481 itcm_i_42786 42787 (2R,4aS,6S,8aR)-2,6-dimethyldecalin 21718045 C[C@@H]1CC[C@H]2C[C@H](CC[C@@H]2C1)C C[C@@H]1CC[C@H]2C[C@H](CC[C@@H]2C1)C 0 MOL003501 itcm_i_42787 42788 dianoside A_qt 71719485 C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O 0 MOL003511 itcm_i_42788 42789 ZINC00896812 6971127 C[C@@H](CCC=C(C)C)O C[C@@H](CCC=C(C)C)O 0 MOL003516 itcm_i_42789 42790 hexadec-11-el 5283376 CCCC/C=C/CCCCCCCCCC=O CCCC/C=C/CCCCCCCCCC=O 0 MOL003523 itcm_i_42790 42791 METHYLBENZOFURAN 20263 CC1=CC2=CC=CC=C2O1 CC1=CC2=CC=CC=C2O1 2 MOL003528 itcm_i_42791 42792 3-methoxycinmaldehyde 20979959 COC1=CC=CC=C1.C=CC=O COC1=CC=CC=C1.C=CC=O 1 MOL003531 itcm_i_42792 42793 (1R)-1-(4-methylphenyl)ethanol 6999807 CC1=CC=C(C=C1)[C@@H](C)O CC1=CC=C(C=C1)[C@@H](C)O 1 MOL003532 itcm_i_42793 42794 (1R)-Camphor-10-sulfonic acid 5771688 CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C 0 MOL003540 itcm_i_42794 42795 Asatone 10983193 COC1=C[C@]2([C@H]([C@H]3C(=C[C@@]2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C COC1=C[C@]2([C@H]([C@H]3C(=C[C@@]2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C 0 MOL003548 itcm_i_42795 42796 δ-cadinene 12306059 CC1=C[C@@H]2[C@@H](CCC(=C2CC1)C)C(C)C CC1=C[C@@H]2[C@@H](CCC(=C2CC1)C)C(C)C 0 MOL003556 itcm_i_42796 42797 ()-Valencene 11160025 C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C 0 MOL003557 itcm_i_42797 42798 Epishyobunone 5317120 CC(C)[C@@H]1CC[C@@]([C@H](C1=O)C(=C)C)(C)C=C CC(C)[C@@H]1CC[C@@]([C@H](C1=O)C(=C)C)(C)C=C 0 MOL003570 itcm_i_42798 42799 spathulenol 13854256 C[C@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O C[C@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O 0 MOL003571 itcm_i_42799 42800 ZINC01849758 1616126 CC1=CC[C@H](CC1)[C@@](C)(CCC=C(C)C)O CC1=CC[C@H](CC1)[C@@](C)(CCC=C(C)C)O 0 MOL003572 itcm_i_42800 42801 α-Pasinsene 45052262 CC1=CCC[C@@]2([C@]13CC([C@H]3CC2)(C)C)C CC1=CCC[C@@]2([C@]13CC([C@H]3CC2)(C)C)C 0 MOL003575 itcm_i_42801 42802 (1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan 325601 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 MOL003576 itcm_i_42802 42803 [(2R)-2,3-dihydroxypropyl] acetate 6999061 CC(=O)OC[C@@H](CO)O CC(=O)OC[C@@H](CO)O 0 MOL003581 itcm_i_42803 42804 [(4S)-4-isopropenyl-1-cyclohexenyl]methyl acetate 5325829 CC(=C)[C@H]1CCC(=CC1)COC(=O)C CC(=C)[C@H]1CCC(=CC1)COC(=O)C 0 MOL003583 itcm_i_42804 42805 cnideol B 15199342 COC1=C2C(=CC(=C1O)CCC(=O)O)C=CO2 COC1=C2C(=CC(=C1O)CCC(=O)O)C=CO2 2 MOL003596 itcm_i_42805 42806 9-hydroxy-4-[(7-methoxy-2-oxochromen-8-yl)methyl]furo[3,2-g]chromen-7-one 10715412 COC1=C(C2=C(C=C1)C=CC(=O)O2)CC3=C4C=CC(=O)OC4=C(C5=C3C=CO5)O COC1=C(C2=C(C=C1)C=CC(=O)O2)CC3=C4C=CC(=O)OC4=C(C5=C3C=CO5)O 5 MOL003598 itcm_i_42806 42807 cniforin B 58488745 C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C(C)C C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C(C)C 2 MOL003607 itcm_i_42807 42808 o-Isovalerylcolum bianetin 51522494 CC(C)CC(=O)OC(C)(C)[C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(C)CC(=O)OC(C)(C)[C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 MOL003624 itcm_i_42808 42809 1,2,3-Tri-O-galloyl-beta-D-glucose 11969001 C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O 3 MOL003628 itcm_i_42809 42810 gamma-Dodecalactone 12237820 CCCCCCCC[C@H]1CCC(=O)O1 CCCCCCCC[C@H]1CCC(=O)O1 0 MOL003652 itcm_i_42810 42811 3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-enyl)pyrano[5,6-g]chromen-4-one 16215899 CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C 3 MOL003671 itcm_i_42811 42812 (2S,3R,4R,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-methylol-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol 21550273 C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O 0 MOL003698 itcm_i_42812 42813 geniposide 29927666 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO 0 MOL003701 itcm_i_42813 42814 methyl (1S,4aS,7aS)-7-methylene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate 21550422 C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](CCC4=C)C(=CO3)C(=O)OC)O)O)O)O)O)O C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](CCC4=C)C(=CO3)C(=O)OC)O)O)O)O)O)O 0 MOL003712 itcm_i_42814 42815 Jioglutoside B_qt 15102018 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CCC2=C)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CCC2=C)O 0 MOL003713 itcm_i_42815 42816 Rehmannioside A 6325881 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O 0 MOL003730 itcm_i_42816 42817 5-[(Z)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]resorcinol 21681009 COC1=C(C=CC(=C1)/C=C\C2=CC(=CC(=C2)O)O)O COC1=C(C=CC(=C1)/C=C\C2=CC(=CC(=C2)O)O)O 2 MOL003763 itcm_i_42817 42818 noririsflorentin 44133422 COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4 COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4 3 MOL003765 itcm_i_42818 42819 (2S,4aR,4bS,7S)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenthren-2-ol 21142297 CC(C)[C@H]1CC[C@H]2C(=CC=C3[C@@]2(C=C[C@@H](C3(C)C)O)C)C1 CC(C)[C@H]1CC[C@H]2C(=CC=C3[C@@]2(C=C[C@@H](C3(C)C)O)C)C1 0 MOL003780 itcm_i_42819 42820 dehydroabietic acid 6552012 CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C 1 MOL003782 itcm_i_42820 42821 Androstane 94144 C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C 0 MOL003790 itcm_i_42821 42822 Linolein, 2-mono- 5365676 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 0 MOL003791 itcm_i_42822 42823 CPI 6931663 C1CC[NH2+][C@@H](C1)C(=O)[O-] C1CC[NH2+][C@@H](C1)C(=O)[O-] 0 MOL003795 itcm_i_42823 42824 2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]hydroquinone 10946969 C[C@@]12CCCC([C@@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C C[C@@]12CCCC([C@@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C 1 MOL003797 itcm_i_42824 42825 CIR 6992098 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N 0 MOL003800 itcm_i_42825 42826 8-[(2S)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-1-methyl-carbostyril 673471 CC(C)([C@H](COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O CC(C)([C@H](COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O 2 MOL003846 itcm_i_42826 42827 Mulberrofuran B 5319926 CC(=CCC/C(=C/CC1=C2C(=C(C=C1)OC)C=C(O2)C3=CC(=CC(=C3)O)O)/C)C CC(=CCC/C(=C/CC1=C2C(=C(C=C1)OC)C=C(O2)C3=CC(=CC(=C3)O)O)/C)C 3 MOL003866 itcm_i_42827 42828 gynesine 5571 C[N+]1=CC=CC(=C1)C(=O)O C[N+]1=CC=CC(=C1)C(=O)O 1 MOL003870 itcm_i_42828 42829 7-Hydroxycoumarin 68348948 C=C1C=CC2=C(O1)C=C(C=C2)O C=C1C=CC2=C(O1)C=C(C=C2)O 1 MOL003875 itcm_i_42829 42830 (2R)-2-[[4-[[(6S)-2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutaric acid 3033683 C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O 2 MOL003876 itcm_i_42830 42831 evobioside_qt 12305991 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O 0 MOL003910 itcm_i_42831 42832 STOCK1N-70051 7059642 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O 0 MOL003914 itcm_i_42832 42833 Sipinic acid 1549091 COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O 1 MOL003921 itcm_i_42833 42834 Rutalinidine 51380995 CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O 2 MOL003943 itcm_i_42834 42835 D-Cystine 6992103 C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+] C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+] 0 MOL003955 itcm_i_42835 42836 L-Serin 6857581 C([C@@H](C(=O)[O-])[NH3+])O C([C@@H](C(=O)[O-])[NH3+])O 0 MOL003969 itcm_i_42836 42837 Threonin 6971019 C[C@H]([C@@H](C(=O)[O-])[NH3+])O C[C@H]([C@@H](C(=O)[O-])[NH3+])O 0 MOL003971 itcm_i_42837 42838 3-isopropylidene-5-methylhexa-1,4-diene 578220 CC(=CC(=C(C)C)C=C)C CC(=CC(=C(C)C)C=C)C 0 MOL003980 itcm_i_42838 42839 2,5-Dimethyl-1,5-hexadiene-3,4-diol 13682637 CC(=C)[C@H]([C@@H](C(=C)C)O)O CC(=C)[C@H]([C@@H](C(=C)C)O)O 0 MOL003982 itcm_i_42839 42840 2-Caren-10-al 12678291 CC1([C@@H]2[C@H]1C=C(CC2)C=O)C CC1([C@@H]2[C@H]1C=C(CC2)C=O)C 0 MOL003985 itcm_i_42840 42841 3,3-diethyl-4,5-dimethylhex-4-en-2-one 549557 CCC(CC)(C(=C(C)C)C)C(=O)C CCC(CC)(C(=C(C)C)C)C(=O)C 0 MOL003999 itcm_i_42841 42842 α-Selinene 12309811 CC1=CCC[C@@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC1=CCC[C@@]2([C@H]1C[C@@H](CC2)C(=C)C)C 0 MOL004033 itcm_i_42842 42843 4,7-dimethyl-1-tetralone 71608071 C[C@H]1CCC(=O)C2=C1C=CC(=C2)C C[C@H]1CCC(=O)C2=C1C=CC(=C2)C 1 MOL004039 itcm_i_42843 42844 epi-alpha-selinene 25200351 CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)C)C CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)C)C 0 MOL004047 itcm_i_42844 42845 khellol glucoside 70697662 COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O 3 MOL004059 itcm_i_42845 42846 4',5-dimethoxyquercetin 15227607 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)O)O COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)O)O 3 MOL004081 itcm_i_42846 42847 britannilactone 44575246 CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO 0 MOL004088 itcm_i_42847 42848 epifriedelanol acetate 13688752 C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C 0 MOL004096 itcm_i_42848 42849 [(3aS,5R,5aS,6S,8S,8aR,9S,9aR)-6-acetoxy-8-hydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate 24721441 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 0 MOL004109 itcm_i_42849 42850 ZINC04027388 7077273 C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C 0 MOL004111 itcm_i_42850 42851 (E)-6-Methyl-3,5-heptadien-2-one 5319674 CCC(=O)/C=C/CC=C(C)C CCC(=O)/C=C/CC=C(C)C 0 SMIT19367 MOL004113 itcm_i_42851 42852 3,2',4',6'-Tetrahydroxy-4,3'-dimethoxy chalcone 5321858 COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)O)OC)O)O COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)O)OC)O)O 2 SMIT00904 MOL004114 itcm_i_42852 42853 methyl 5-acetyl-1,2,3,5,6-oxatetrazine-3-carboxylate 14308995 CC(=O)N1CN(NON1)C(=O)OC CC(=O)N1CN(NON1)C(=O)OC 0 MOL004116 itcm_i_42853 42854 N-acetyl-N-hydroxy-2-carbamic acid methylester 14308994 CC(=O)N(C(=O)OC)O CC(=O)N(C(=O)OC)O 0 MOL004131 itcm_i_42854 42855 2,3,4,7-tetramethoxyxanthone 370636 COC1=CC2=C(C=C1)OC3=C(C(=C(C=C3C2=O)OC)OC)OC COC1=CC2=C(C=C1)OC3=C(C(=C(C=C3C2=O)OC)OC)OC 3 MOL004135 itcm_i_42855 42856 2-PROPYL-1-HEPTANOL 38988758 CCCCC[C@H](CCC)CO CCCCC[C@H](CCC)CO 0 MOL004169 itcm_i_42856 42857 Vernolic acid 5281128 CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O 0 MOL004179 itcm_i_42857 42858 methyl-[2-(3,4,6,7-tetramethoxy-1-phenthryl)ethyl]amine 11462401 CNCCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC CNCCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC 3 MOL004200 itcm_i_42858 42859 13-methyldehydrocorydalmine 25254728 CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)O CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)O 3 MOL004209 itcm_i_42859 42860 (1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 21770852 CN1CCC2=CC(=C(C=C2[C@]13CC4=C([C@H]3O)C5=C(C=C4)OCO5)OC)OC CN1CCC2=CC(=C(C=C2[C@]13CC4=C([C@H]3O)C5=C(C=C4)OCO5)OC)OC 2 MOL004210 itcm_i_42860 42861 13-methylpalmatrubine 12275616 CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)O)OC CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)O)OC 3 MOL004216 itcm_i_42861 42862 N-methyllaurotetanine 6543699 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)O)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)O)OC)OC 2 MOL004220 itcm_i_42862 42863 tetrahydroprotopapaverine 40512630 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)O)O CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)O)O 2 MOL004232 itcm_i_42863 42864 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one 10362429 CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC 3 MOL004234 itcm_i_42864 42865 δ-elemene 12309451 CC(C)C1=C[C@@H]([C@](CC1)(C)C=C)C(=C)C CC(C)C1=C[C@@H]([C@](CC1)(C)C=C)C(=C)C 0 MOL004237 itcm_i_42865 42866 Curcolone 12304272 CC1=C2C(=O)C3=C(C[C@]2([C@@H](CC1)O)C)OC=C3C CC1=C2C(=O)C3=C(C[C@]2([C@@H](CC1)O)C)OC=C3C 1 MOL004243 itcm_i_42866 42867 (E)-5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-1-heptene 44560892 C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC=C(C=C2)O)O C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC=C(C=C2)O)O 2 MOL004263 itcm_i_42867 42868 Eudesma-4(14),11-diene 12309816 CC(=C)[C@@H]1CC[C@@]2(CCCC(=C)[C@@H]2C1)C CC(=C)[C@@H]1CC[C@@]2(CCCC(=C)[C@@H]2C1)C 0 MOL004267 itcm_i_42868 42869 germacrone-13-al 46173921 C/C/1=C\C/C(=C(\C)/CO)/C(=O)C/C(=C/CC1)/C C/C/1=C\C/C(=C(\C)/CO)/C(=O)C/C(=C/CC1)/C 0 MOL004271 itcm_i_42869 42870 (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 14038843 C/C/1=C\CC[C@@]2([C@H](O2)CC(/C=C/C1)(C)C)C C/C/1=C\CC[C@@]2([C@H](O2)CC(/C=C/C1)(C)C)C 0 MOL004275 itcm_i_42870 42871 (1S,4aR,8aR)-7-isopropylidene-1,4a-dimethyl-1-decalinol 22211695 CC(=C1CC[C@]2(CCC[C@]([C@@H]2C1)(C)O)C)C CC(=C1CC[C@]2(CCC[C@]([C@@H]2C1)(C)O)C)C 0 MOL004282 itcm_i_42871 42872 Parviflorene F 12191212 CC1=CC2=C(C3=CC4=C(C=C3C[C@H]2C(C)C)C5=C(C=C(C=C5O)C)[C@@H]([C@@H]4O)C(C)C)C(=C1)O CC1=CC2=C(C3=CC4=C(C=C3C[C@H]2C(C)C)C5=C(C=C(C=C5O)C)[C@@H]([C@@H]4O)C(C)C)C(=C1)O 3 MOL004292 itcm_i_42872 42873 (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one 14543236 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@]([C@@H]2[C@H]1O2)(C)O)O C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@]([C@@H]2[C@H]1O2)(C)O)O 0 MOL004300 itcm_i_42873 42874 Trans,trans-1,7-diphenyl-1,3-heptadien-5-ol 44560847 C1=CC=C(C=C1)CC[C@H](/C=C/C=C/C2=CC=CC=C2)O C1=CC=C(C=C1)CC[C@H](/C=C/C=C/C2=CC=CC=C2)O 2 MOL004302 itcm_i_42874 42875 zedoalactone D 71725779 CC1=C2C[C@@H]3[C@@](CC[C@]3([C@](C=C2OC1=O)(C)O)O)(C)O CC1=C2C[C@@H]3[C@@](CC[C@]3([C@](C=C2OC1=O)(C)O)O)(C)O 0 MOL004308 itcm_i_42875 42876 hexadec-3-enoic acid 5312418 CCCCCCCCCCCC/C=C/CC(=O)O CCCCCCCCCCCC/C=C/CC(=O)O 0 MOL004322 itcm_i_42876 42877 a-Selinene 12309810 CC1=CCC[C@@]2([C@H]1C[C@H](CC2)C(=C)C)C CC1=CCC[C@@]2([C@H]1C[C@H](CC2)C(=C)C)C 0 MOL004334 itcm_i_42877 42878 (6S)-2-methyl-6-[(1R)-4-methyl-1-cyclohexa-2,4-dienyl]hept-2-en-4-one 11820691 CC1=CC[C@@H](C=C1)[C@@H](C)CC(=O)C=C(C)C CC1=CC[C@@H](C=C1)[C@@H](C)CC(=O)C=C(C)C 0 MOL004335 itcm_i_42878 42879 b-Elemenone 12314814 CC(=C1C[C@H]([C@@](CC1=O)(C)C=C)C(=C)C)C CC(=C1C[C@H]([C@@](CC1=O)(C)C=C)C(=C)C)C 0 MOL004337 itcm_i_42879 42880 (6S)-6-[(1R,4S,5R)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one 14287400 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@@](C=C1)(C)O)O C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@@](C=C1)(C)O)O 0 MOL004339 itcm_i_42880 42881 (6S)-6-[(1R,4R,5R)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methylhept-2-en-4-one 14287399 C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@](C=C1)(C)O)O C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@](C=C1)(C)O)O 0 MOL004340 itcm_i_42881 42882 1-methyl-2-nocosyl-4-quinolone 5319734 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C 2 SMIT16685 MOL004345 itcm_i_42882 42883 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone 10274530 C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 MOL004354 itcm_i_42883 42884 (Z)-heptadec-3-ene 13529206 CCCCCCCCCCCCC/C=C\CC CCCCCCCCCCCCC/C=C\CC 0 MOL004363 itcm_i_42884 42885 Isomenthol 19244 C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C 0 MOL004365 itcm_i_42885 42886 quercetin-3-rhamnooside 40486293 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 MOL004369 itcm_i_42886 42887 wanepimedoside_qt 12310757 CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)O CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)O 3 MOL004377 itcm_i_42887 42888 6-hydroxy-11,12-dimethoxy-2,2-dimethyl-1,8-dioxo-2,3,4,8-tetrahydro-1H-isochromeno[3,4-h]isoquinolin-2-ium 12115137 C[N+]1(CCC2=CC(=C3C(=C2C1=O)C4=C(C=CC(=C4OC)OC)C(=O)O3)O)C C[N+]1(CCC2=CC(=C3C(=C2C1=O)C4=C(C=CC(=C4OC)OC)C(=O)O3)O)C 3 MOL004388 itcm_i_42888 42889 8-(3-methylbut-2-enyl)-2-phenyl-chromone 17861868 CC(=CCC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3)C CC(=CCC1=C2C(=CC=C1)C(=O)C=C(O2)C3=CC=CC=C3)C 3 MOL004391 itcm_i_42889 42890 anhydroicaritin 14583584 CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C 3 MOL004393 itcm_i_42890 42891 1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1,3-diol 12468616 COC1=C(C=CC(=C1)[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)O COC1=C(C=CC(=C1)[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)O 2 MOL004396 itcm_i_42891 42892 Baohuoside VI 11972471 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O 3 MOL004399 itcm_i_42892 42893 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran 24721194 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O 3 MOL004405 itcm_i_42893 42894 Epimedin B 25087708 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(OC4=C(C3=O)C=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)OC)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(OC4=C(C3=O)C=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)OC)O)O)O)O)O 3 MOL004407 itcm_i_42894 42895 Epimedin C 5317090 C[C@H]1[C@@H](C[C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O C[C@H]1[C@@H](C[C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O 3 MOL004409 itcm_i_42895 42896 epimedokoreanone A 54728446 CC1=C(C(=CC(=O)O1)O)O CC1=C(C(=CC(=O)O1)O)O 1 MOL004410 itcm_i_42896 42897 (2S,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one 7163182 CC(=CCC1=C(C=C(C2=C1O[C@H]([C@@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1O[C@H]([C@@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 MOL004411 itcm_i_42897 42898 Icaride A2 15690604 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H]([C@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H]([C@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO 2 MOL004424 itcm_i_42898 42899 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone 5318411 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)CO)O)O)O)O)O 3 MOL004433 itcm_i_42899 42900 Ikarisoside F 5318413 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)O)O)O)O)O 3 MOL004435 itcm_i_42900 42901 6-Methoxyl-2-acetyl-3-methyl-1,4-phthoquinone-8-O-beta-D-glucopyranoside_qt 67877406 CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O)OC)C(=O)C CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O)OC)C(=O)C 1 MOL004447 itcm_i_42901 42902 Chaksine 120699 C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N 0 MOL004450 itcm_i_42902 42903 Isophytol 40471253 C[C@H](CCC[C@@H](C)CCC[C@@](C)(C=C)O)CCCC(C)C C[C@H](CCC[C@@H](C)CCC[C@@](C)(C=C)O)CCCC(C)C 0 MOL004458 itcm_i_42903 42904 PHYTANTRIOL 29945737 C[C@H](CCC[C@@H](C)CCC[C@](C)([C@H](CO)O)O)CCCC(C)C C[C@H](CCC[C@@H](C)CCC[C@](C)([C@H](CO)O)O)CCCC(C)C 0 MOL004460 itcm_i_42904 42905 (2R,6R)-2,6-dimethylcyclohexan-1-ol 6992793 C[C@@H]1CCC[C@H](C1O)C C[C@@H]1CCC[C@H](C1O)C 0 MOL004461 itcm_i_42905 42906 acetic acid 21980959 [H+].CC(=O)[O-] [H+].CC(=O)[O-] 0 MOL004480 itcm_i_42906 42907 (2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid 6991966 C([C@H](C(=O)O)N)SSC[C@@H](C(=O)O)N C([C@H](C(=O)O)N)SSC[C@@H](C(=O)O)N 0 MOL004481 itcm_i_42907 42908 Quinic acid 37439 C1[C@@H](C([C@H](CC1(C(=O)O)O)O)O)O C1[C@@H](C([C@H](CC1(C(=O)O)O)O)O)O 0 MOL004544 itcm_i_42908 42909 BB_NC-1760 10178463 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 MOL004551 itcm_i_42909 42910 5-[(Z)-2-(3,4-dihydroxyphenyl)vinyl]resorcinol 6603962 C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)O C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)O 2 MOL004570 itcm_i_42910 42911 ZINC01716732 6994762 CC[C@](C)(CCCC(C)C)O CC[C@](C)(CCCC(C)C)O 0 MOL004601 itcm_i_42911 42912 ZINC03860615 7057966 CCC[C@@H](C)[C@H](CC)O CCC[C@@H](C)[C@H](CC)O 0 MOL004607 itcm_i_42912 42913 (3S,4aS,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 9868802 C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O 0 MOL004641 itcm_i_42913 42914 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 7059437 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O 1 MOL004649 itcm_i_42914 42915 (+)-Anomalin 5319252 C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C 2 MOL004653 itcm_i_42915 42916 cis-pinocampheol 90350 C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1O C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1O 0 MOL004670 itcm_i_42916 42917 (6S)-6-pentyl-5,6-dihydropyran-2-one 404821 CCCCC[C@H]1CC=CC(=O)O1 CCCCC[C@H]1CC=CC(=O)O1 0 MOL004681 itcm_i_42917 42918 saikosaponin b1_qt 57358160 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O 0 MOL004694 itcm_i_42918 42919 (3E,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 10036567 CCC/C=C/1\C2=C([C@H]([C@H](CC2)O)O)C(=O)O1 CCC/C=C/1\C2=C([C@H]([C@H](CC2)O)O)C(=O)O1 0 MOL004705 itcm_i_42919 42920 spathulenol 6750-60-3 9794468 C[C@@]1(CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O C[C@@]1(CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O 0 SMIT00439 MOL004706 itcm_i_42920 42921 tau-cadinol 12302227 CC1=C[C@@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C CC1=C[C@@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C 0 MOL004707 itcm_i_42921 42922 DTR 6923517 C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+] C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+] 2 MOL004710 itcm_i_42922 42923 (1R,4S)-7,7-dimethyl-2-methylenenorborne 10887972 CC1([C@H]2CC[C@@H]1C(=C)C2)C CC1([C@H]2CC[C@@H]1C(=C)C2)C 0 MOL004714 itcm_i_42923 42924 β-fenchene 12309844 C[C@@]12C[C@@H](C=C1)C(C2)(C)C C[C@@]12C[C@@H](C=C1)C(C2)(C)C 0 MOL004721 itcm_i_42924 42925 β-oplopenone 14038846 CC(C)[C@@H]1CCC(=C)[C@H]2[C@@H]1[C@H](CC2)C(=O)C CC(C)[C@@H]1CCC(=C)[C@H]2[C@@H]1[C@H](CC2)C(=O)C 0 MOL004722 itcm_i_42925 42926 (1R,4aR,8aS)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1H-phthalene 6432308 CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C 0 MOL004727 itcm_i_42926 42927 (E)-4-[(1R,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 10339245 C[C@@H]1C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H]1C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 MOL004732 itcm_i_42927 42928 (E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 21630918 C[C@@H]1C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O C[C@@H]1C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O 0 MOL004733 itcm_i_42928 42929 DAL 7311725 C[C@H](C(=O)[O-])[NH3+] C[C@H](C(=O)[O-])[NH3+] 0 MOL004739 itcm_i_42929 42930 (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one 18645216 C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C 0 MOL004742 itcm_i_42930 42931 2-HEXENE 639661 CCC/C=C/C CCC/C=C/C 0 MOL004768 itcm_i_42931 42932 Angelol D 44144314 C/C=C(\C)/C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O C/C=C(\C)/C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)O)O 2 MOL004777 itcm_i_42932 42933 Dipiperitylmagnolol 15714550 CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)[C@@H]4C=C(CC[C@H]4C(C)C)C)O)CC=C CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)[C@@H]4C=C(CC[C@H]4C(C)C)C)O)CC=C 2 MOL004785 itcm_i_42933 42934 8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-5-chromenol 10542808 CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C 3 MOL004838 itcm_i_42934 42935 2,3-dimethylhexane 24884354 CCC[C@H](C)C(C)C CCC[C@H](C)C(C)C 0 MOL004859 itcm_i_42935 42936 (2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one 14539875 CC(=CCC1=C(C(=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C 2 MOL004862 itcm_i_42936 42937 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone 14604081 CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C 3 MOL004866 itcm_i_42937 42938 (3S)-2,3-dimethylpentane 22810194 CC[C@H](C)C(C)C CC[C@H](C)C(C)C 0 MOL004871 itcm_i_42938 42939 1,3-dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone 11558452 COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O 4 MOL004913 itcm_i_42939 42940 1,3-dihydroxy-8,9-dimethoxy-6-benzofurano[3,2-c]chromenone 11602329 COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O)OC COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4OC3=O)O)O)OC 4 MOL004914 itcm_i_42940 42941 (-)-Medicocarpin 23724664 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 2 MOL004924 itcm_i_42941 42942 schaftoside 46928317 C1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C3C(=C(C(=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O C1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C3C(=C(C(=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 MOL004938 itcm_i_42942 42943 neoliquiritin 51666249 C1[C@@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 MOL004940 itcm_i_42943 42944 (2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one 928837 C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O 2 SMIT16317 MOL004941 itcm_i_42944 42945 1-Methoxyphaseollidin 480873 CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C 2 MOL004959 itcm_i_42945 42946 (Z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one 10331849 C1=CC=C(C=C1)/C=C\C(=O)C2=C(C=C(C=C2)O)O C1=CC=C(C=C1)/C=C\C(=O)C2=C(C=C(C=C2)O)O 2 MOL004964 itcm_i_42946 42947 3-methylheptane 12263096 CCCC[C@H](C)CC CCCC[C@H](C)CC 0 MOL004970 itcm_i_42947 42948 3-methylhexane 13800357 CCC[C@H](C)CC CCC[C@H](C)CC 0 MOL004971 itcm_i_42948 42949 icos-5-enoic acid 5312521 CCCCCCCCCCCCCC/C=C/CCCC(=O)O CCCCCCCCCCCCCC/C=C/CCCC(=O)O 0 MOL004985 itcm_i_42949 42950 7,2',4'-trihydroxy－5-methoxy-3－arylcoumarin 25015742 COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O COC1=CC(=CC2=C1C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O 3 MOL004990 itcm_i_42950 42951 (2S)-7-amyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol 21668219 CCCCCC1=CC(=C2C=C[C@](OC2=C1)(C)CCC=C(C)C)O CCCCCC1=CC(=C2C=C[C@](OC2=C1)(C)CCC=C(C)C)O 1 MOL005029 itcm_i_42951 42952 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one 5242842 CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O)O CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O)O 2 MOL005049 itcm_i_42952 42953 citronellyl formate 24884267 C[C@@H](CCC=C(C)C)CCOC=O C[C@@H](CCC=C(C)C)CCOC=O 0 MOL005063 itcm_i_42953 42954 kaempferitrin 21159160 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 MOL005077 itcm_i_42954 42955 5,7-dimethoxy-8-((3-methylbut-2-en-1-yl)oxy)-2H-chromen-2-one 14841901 CC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C CC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C 2 MOL005081 itcm_i_42955 42956 Diosphenol 12095091 CC1=C(C(=O)[C@@H](CC1)C(C)C)O CC1=C(C(=O)[C@@H](CC1)C(C)C)O 0 MOL005087 itcm_i_42956 42957 haplopine 5876-17-5 165368 COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC 1 SMIT00591 MOL005096 | MOL013270 itcm_i_42957 42958 5-[(1S,3aS,4R,6aS)-1-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]-2-methoxyphenol 21722937 COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O 2 MOL005097 itcm_i_42958 42959 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one 676152 COC1=C(C=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=C(C=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 MOL005100 itcm_i_42959 42960 6-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-coumarin 160485 CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O 2 MOL005103 itcm_i_42960 42961 ethoxychelerythrine 25768645 CCO[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 CCO[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 3 MOL005107 itcm_i_42961 42962 1-Cyclohexene-1-propanol,a,2,6,6-tetramethyl 71553170 CC1=C(C(CCC1)(C)C)CC[C@H](C)O CC1=C(C(CCC1)(C)C)CC[C@H](C)O 0 MOL005126 itcm_i_42962 42963 [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate 115-95-7 6999980 CC(=CCC[C@@](C)(C=C)OC(=O)C)C CC(=CCC[C@@](C)(C=C)OC(=O)C)C 0 SMIT01484 MOL005151 itcm_i_42963 42964 [1R-(1a,4aa,8a,8aa)]-8-(b-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, methyl ester 12304886 C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC 0 MOL005152 itcm_i_42964 42965 ginsenoside Ro_qt 7055468 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 MOL005155 itcm_i_42965 42966 quercetin-3-O-rhamnoglucoside 14034832 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 MOL005174 itcm_i_42966 42967 kaempferol-3-O-α-L-rhamnosyl(1→2)-β-D-glucoside 12082378 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O 3 MOL005175 itcm_i_42967 42968 oleuropein_qt 56842347 C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O 1 MOL005177 itcm_i_42968 42969 3-O-acetyloleanolic acid 44583799 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)C(=O)OC C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)C(=O)OC 0 MOL005191 itcm_i_42969 42970 Butyl butyryllactate 24884216 CCCCOC(=O)[C@H](C)OC(=O)CCC CCCCOC(=O)[C@H](C)OC(=O)CCC 0 MOL005197 itcm_i_42970 42971 (3a)-3-hydroxy-Urs-12-en-28-oic acid, methyl ester 40884488 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 0 MOL005204 itcm_i_42971 42972 (2R,3S)-3-hydroxy-2-methylbutanoic acid 11815846 C[C@H]([C@H](C)O)C(=O)O C[C@H]([C@H](C)O)C(=O)O 0 MOL005259 itcm_i_42972 42973 (3S,11S)-11-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4S,5R,6S)-5-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-3,4-dihydroxy-6-methyl-2-tetrahydropyrany 21629994 CCCCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O CCCCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O 0 MOL005262 itcm_i_42973 42974 elymoclavine 16758153 CN1CC(=C[C@@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO CN1CC(=C[C@@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO 2 MOL005267 itcm_i_42974 42975 3,4-Dimethylheptane 59954486 CCC[C@@H](C)[C@H](C)CC CCC[C@@H](C)[C@H](C)CC 0 MOL005289 itcm_i_42975 42976 3-methylheptane 12263095 CCCC[C@@H](C)CC CCCC[C@@H](C)CC 0 MOL005294 itcm_i_42976 42977 3-methylundecane 14656881 CCCCCCCC[C@H](C)CC CCCCCCCC[C@H](C)CC 0 MOL005295 itcm_i_42977 42978 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 7048528 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 MOL005310 itcm_i_42978 42979 5-[(3aS,6R,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid 5315463 C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2 C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2 0 MOL005313 itcm_i_42979 42980 MAV 657117 [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O 0 MOL005316 itcm_i_42980 42981 (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenthrene-3,12-diol 11048822 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C 0 MOL005332 itcm_i_42981 42982 Ginsenoyne E 5317636 CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)C=C CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)C=C 0 MOL005355 itcm_i_42982 42983 Methylselenocysteine 45266674 C[Se]C[C@@H](C(=O)[O-])[NH3+] C[Se]C[C@@H](C(=O)[O-])[NH3+] 0 SMIT17660 MOL005383 itcm_i_42983 42984 Dammarane 3036917 C[C@H](CCCC(C)C)[C@H]1CC[C@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C 0 MOL005397 itcm_i_42984 42985 apoatropine 12306866 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3 1 MOL005408 itcm_i_42985 42986 (6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 5319123 CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C 0 MOL005419 itcm_i_42986 42987 (2S,3S,3aR)-3a-allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one 10903924 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4 C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4 1 MOL005437 itcm_i_42987 42988 Leucinum 7045798 CC(C)C[C@@H](C(=O)[O-])[NH3+] CC(C)C[C@@H](C(=O)[O-])[NH3+] 0 SMIT01911 MOL005448 itcm_i_42988 42989 h-Met-h 6992087 CSCC[C@@H](C(=O)[O-])[NH3+] CSCC[C@@H](C(=O)[O-])[NH3+] 0 SMIT16474 MOL005449 itcm_i_42989 42990 [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 11969002 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O 3 MOL005471 itcm_i_42990 42991 pentatriacont-17-ene 5365022 CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC 0 MOL005479 itcm_i_42991 42992 2,6,10,14,18-pentamethylicosa-2,6,10,14,18-pentaene 5366013 C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 0 MOL005481 itcm_i_42992 42993 GRO 446626 C[C@H](C1=CC=CC=C1)C(=O)O C[C@H](C1=CC=CC=C1)C(=O)O 1 MOL005484 itcm_i_42993 42994 3-dibenzofuransulfonic acid 3616629 C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)S(=O)(=O)O C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)S(=O)(=O)O 3 MOL005485 itcm_i_42994 42995 3,4-Dehydrolycopen-16-al 5316458 CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C=C(/C)\C=O)/C)/C)/C)C CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C=C(/C)\C=O)/C)/C)/C)C 0 MOL005486 itcm_i_42995 42996 6-ethyl-2,5-dihydroxy-1,4-phthoquinone 612788 CCC1=C(C2=C(C=C1)C(=O)C(=O)C=C2O)O CCC1=C(C2=C(C=C1)C(=O)C(=O)C=C2O)O 1 MOL005495 itcm_i_42996 42997 linolete 463-40-1 5282822 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O 0 SMIT00044 MOL005500 itcm_i_42997 42998 Cornudentanone 46191017 CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C 0 MOL005503 itcm_i_42998 42999 D-1-O-Methyl mucoinositol 5319730 COC1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O COC1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O 0 MOL005510 itcm_i_42999 43000 D-delta-tocopherol 71257536 CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O 1 MOL005511 itcm_i_43000 43001 2,6,10,14-tetramethylpentadecane 25022101 C[C@H](CCC[C@H](C)CCCC(C)C)CCCC(C)C C[C@H](CCC[C@H](C)CCCC(C)C)CCCC(C)C 0 MOL005528 itcm_i_43001 43002 trans-Verbenol 88298 CC1=C[C@H]([C@H]2C[C@@H]1C2(C)C)O CC1=C[C@H]([C@H]2C[C@@H]1C2(C)C)O 0 SMIT18161 MOL005534 itcm_i_43002 43003 cornin_qt 12444745 C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O 0 MOL005545 itcm_i_43003 43004 DLE 6950207 CC(C)C[C@H](C(=O)[O-])[NH3+] CC(C)C[C@H](C(=O)[O-])[NH3+] 0 MOL005558 itcm_i_43004 43005 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 21676297 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O 3 MOL005576 itcm_i_43005 43006 7-hydroxy-3-(2-ketochromen-7-yl)-6-methoxy-coumarin 24721430 COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)O COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=C(C=C3)C=CC(=O)O4)O 4 MOL005578 itcm_i_43006 43007 Embinin 21155963 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O 3 MOL005598 itcm_i_43007 43008 Embinin_qt 14630648 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 MOL005599 itcm_i_43008 43009 76897_FLUKA 2723683 C[C@H](C[C@@H](C)O)O C[C@H](C[C@@H](C)O)O 0 MOL005609 itcm_i_43009 43010 (3S)-3-methylhexan-1-ol 11228780 CCC[C@H](C)CCO CCC[C@H](C)CCO 0 MOL005615 itcm_i_43010 43011 (4R)-3,3,6-trimethylhepta-1,5-dien-4-ol 10898915 CC(=C[C@H](C(C)(C)C=C)O)C CC(=C[C@H](C(C)(C)C=C)O)C 0 SMIT00615 MOL005617 itcm_i_43011 43012 (1R,2R,4E,6S,9R)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one 23305215 C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C 0 MOL005640 itcm_i_43012 43013 Glycozolidal 5317755 COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)OC COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)OC 3 MOL005656 itcm_i_43013 43014 Periplogenin-3-O-alpha-L-rhamnopyranoside_qt 12314105 C[C@]12CC[C@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O C[C@]12CC[C@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O 0 MOL005660 itcm_i_43014 43015 (2S,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol 21629918 C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)O)OC)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)O)OC)O 0 MOL005682 itcm_i_43015 43016 CNH 6406 CC(C)(C#N)O CC(C)(C#N)O 0 MOL005707 itcm_i_43016 43017 3-methyl-6-(1-methylethylidene)-cyclohexene 71385764 C[C@H]1CCC(=C(C)C)C=C1 C[C@H]1CCC(=C(C)C)C=C1 0 MOL005712 itcm_i_43017 43018 6,6-dimethyl-3-methylene bicyclo[3.1.1]-heptane 12180420 CC1([C@@H]2C[C@H]1CC(=C)C2)C CC1([C@@H]2C[C@H]1CC(=C)C2)C 0 MOL005717 itcm_i_43018 43019 (-)-isoperitenone 439733 CC1=CC(=O)[C@H](CC1)C(=C)C CC1=CC(=O)[C@H](CC1)C(=C)C 0 SMIT16062 MOL005725 itcm_i_43019 43020 1-octen-3-ol 51428108 CCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O CCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O 0 MOL005729 itcm_i_43020 43021 isopulegone 44163790 C[C@H]1CC[C@H](C(=O)C1)C(=C)C C[C@H]1CC[C@H](C(=O)C1)C(=C)C 0 MOL005749 itcm_i_43021 43022 [(4R)-4-isopropenyl-1-cyclohexenyl]methanol 11788398 CC(=C)[C@@H]1CCC(=CC1)CO CC(=C)[C@@H]1CCC(=CC1)CO 0 SMIT18413 MOL005752 itcm_i_43022 43023 2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol 11282492 COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O 4 MOL005765 itcm_i_43023 43024 4,7-dihydroxy-1-p-hydroxybenzyl-2-methoxy-9,10-dihydrophenthrene 44392570 COC1=C(C2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O)CC4=CC=C(C=C4)O COC1=C(C2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O)CC4=CC=C(C=C4)O 3 MOL005768 itcm_i_43024 43025 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one 24721547 CC1([C@@H](O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)C CC1([C@@H](O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)C 1 MOL005790 itcm_i_43025 43026 sabinol 42626427 CC(C)[C@]12C[C@H]1C(=C)[C@@H](C2)O CC(C)[C@]12C[C@H]1C(=C)[C@@H](C2)O 0 MOL005794 itcm_i_43026 43027 ethyl but-2-enoate 429065 CCOC(=O)/C=C/C CCOC(=O)/C=C/C 0 MOL005799 itcm_i_43027 43028 (2S)-2-ethoxypentane 11804727 CCC[C@H](C)OCC CCC[C@H](C)OCC 0 MOL005821 itcm_i_43028 43029 (-)-Gallocatechin gallate 5276890 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O 3 MOL005830 itcm_i_43029 43030 Arecaine 6971195 C[NH+]1CCC=C(C1)C(=O)[O-] C[NH+]1CCC=C(C1)C(=O)[O-] 0 MOL005833 itcm_i_43030 43031 Guvacine 40468028 C1C[NH2+]CC(=C1)C(=O)[O-] C1C[NH2+]CC(=C1)C(=O)[O-] 0 MOL005835 itcm_i_43031 43032 isoguvacine 7059534 C1C[NH2+]CC=C1C(=O)[O-] C1C[NH2+]CC=C1C(=O)[O-] 0 MOL005838 itcm_i_43032 43033 2,3,4-TRIMETHYLHEXANE 59954430 CC[C@@H](C)[C@H](C)C(C)C CC[C@@H](C)[C@H](C)C(C)C 0 MOL005844 itcm_i_43033 43034 3-METHYLOCTANE 25021965 CCCCC[C@H](C)CC CCCCC[C@H](C)CC 0 MOL005845 itcm_i_43034 43035 N-[6-(9-acridinylamino)hexyl]benzamide 146515 C1=CC=C(C=C1)C(=O)NCCCCCCNC2=C3C=CC=CC3=NC4=CC=CC=C42 C1=CC=C(C=C1)C(=O)NCCCCCCNC2=C3C=CC=CC3=NC4=CC=CC=C42 4 MOL005935 itcm_i_43035 43036 EP Solvent 17756 CCCOCCO CCCOCCO 0 MOL005952 itcm_i_43036 43037 Eucalyptol 34365085 C[C@@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O C[C@@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O 2 MOL005970 itcm_i_43037 43038 4-hydroxy mephenytion 40572060 CC[C@@]1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O CC[C@@]1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O 1 MOL005988 itcm_i_43038 43039 2,3-dimethyl-1-pentene 12927329 CC[C@@H](C)C(=C)C CC[C@@H](C)C(=C)C 0 MOL005992 itcm_i_43039 43040 Isobutenol 10557 CC(=C)CO CC(=C)CO 0 MOL006001 itcm_i_43040 43041 (1S,5R)-3,7,7-trimethylbicyclo[3.1.1]hept-3-ene 11240513 CC1=C[C@H]2C[C@@H](C1)C2(C)C CC1=C[C@H]2C[C@@H](C1)C2(C)C 0 MOL006003 itcm_i_43041 43042 3-ethyl-cyclohexene 13077038 CC[C@@H]1CCCC=C1 CC[C@@H]1CCCC=C1 0 MOL006007 itcm_i_43042 43043 methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 14543229 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C 0 MOL006044 itcm_i_43043 43044 methylbutyl-1,2-benzenedicarboxylate 70153369 CCCCC1=C(C=CC(=C1C(=O)O)C(=O)O)C CCCCC1=C(C=CC(=C1C(=O)O)C(=O)O)C 1 MOL006047 itcm_i_43044 43045 methyl (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 21594239 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C 0 MOL006048 itcm_i_43045 43046 Thiamine 9543525 CC1=C(SCN1CC2=CN=C(N=C2N)C)CCO CC1=C(SCN1CC2=CN=C(N=C2N)C)CCO 1 MOL006077 itcm_i_43046 43047 3,5-dihydroxy-2-(4-hydroxyphenyl)chromone 5393154 C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O 3 MOL006078 itcm_i_43047 43048 (S)-2-Hydroxystearate 439887 CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O 0 MOL006083 itcm_i_43048 43049 Myricetin-3-O-beta-D-(6'-O-galloyl)-galactopyranoside 5319985 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O 4 MOL006085 itcm_i_43049 43050 (1R)-2-[(2S)-1-methyl-2-piperidyl]-1-phenyl-ethanol 11106868 CN1CCCC[C@H]1C[C@H](C2=CC=CC=C2)O CN1CCCC[C@H]1C[C@H](C2=CC=CC=C2)O 1 MOL006089 itcm_i_43050 43051 Longispinogenin 489920 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)CO)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)CO)C)C)(C)C)O 0 MOL006100 itcm_i_43051 43052 (3S,4aR,6aR,6aS,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 24721046 C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C 0 MOL006101 itcm_i_43052 43053 [(2S)-2,3-dihydroxypropyl] octadecanoate 15560610 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O 0 MOL006118 itcm_i_43053 43054 Hexahydrocurcumin 25763830 COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O 2 MOL006126 itcm_i_43054 43055 6-Dehydrogingerdione 5316449 CCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O CCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O 1 MOL006127 itcm_i_43055 43056 8-gingerol 467320 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 6 MOL006131 itcm_i_43056 43057 1,4-dihydroxy-6-methyl-9,10-anthraquinone 11230545 CC1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CC1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O 2 MOL006144 itcm_i_43057 43058 Rubiatriol 107694-02-0 183864 CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)O 0 SMIT01601 MOL006173 itcm_i_43058 43059 9-oxo-4-xanthenecarboxylic acid 410100 C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)O C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)O 3 MOL006175 itcm_i_43059 43060 agrimoniin 14057208 C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O 2 MOL006178 itcm_i_43060 43061 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid 10315050 C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O 2 MOL006179 itcm_i_43061 43062 ZINC04521547 7269382 CCCC[C@H](C=C)O CCCC[C@H](C=C)O 0 MOL006189 itcm_i_43062 43063 [(Z)-2-(3,5-dihydroxyphenyl)vinyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 5316820 C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=CC(=C2)O)O)O)O C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=CC(=C2)O)O)O)O 2 MOL006190 itcm_i_43063 43064 (3R)-3-hydroxy-5-phenyl-valeric acid 9815528 C1=CC=C(C=C1)CC[C@H](CC(=O)O)O C1=CC=C(C=C1)CC[C@H](CC(=O)O)O 1 MOL006197 itcm_i_43064 43065 4-(2-Butyl)phenol 38989049 CC[C@@H](C)C1=CC=C(C=C1)O CC[C@@H](C)C1=CC=C(C=C1)O 1 MOL006199 itcm_i_43065 43066 lily-β-D-glucopyranoside 38358979 CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C 0 MOL006213 itcm_i_43066 43067 perilloside D 21631019 CC(=C)C1CCC(CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O CC(=C)C1CCC(CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 MOL006231 itcm_i_43067 43068 (1R,4R,6S,8aR)-1-(3-furyl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one 24799849 CC1=C2[C@H](C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3)O CC1=C2[C@H](C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3)O 1 MOL006244 itcm_i_43068 43069 α-cadinol 12302223 CC1=C[C@@H]2[C@H](CC[C@]([C@H]2CC1)(C)O)C(C)C CC1=C[C@@H]2[C@H](CC[C@]([C@H]2CC1)(C)O)C(C)C 0 MOL006288 itcm_i_43069 43070 IOM 59098743 CN(CC(=O)[O-])C(=N)[NH3+] CN(CC(=O)[O-])C(=N)[NH3+] 0 MOL006290 itcm_i_43070 43071 δ-selinene 12308845 CC1=C2C=C(CC[C@@]2(CCC1)C)C(C)C CC1=C2C=C(CC[C@@]2(CCC1)C)C(C)C 0 MOL006292 itcm_i_43071 43072 (3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthrene-3,6-diol 16053313 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C 0 MOL006298 itcm_i_43072 43073 (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one 10889124 CC1=C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O 0 MOL006317 itcm_i_43073 43074 WLN: QVR CVQ 23461093 [H+].[H+].C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-] [H+].[H+].C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-] 1 MOL006339 itcm_i_43074 43075 cyclohexyl-dimethylsilane 4205682 C[SiH](C)C1CCCCC1 C[SiH](C)C1CCCCC1 0 MOL006343 itcm_i_43075 43076 Itracozole 56682298 CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl 5 MOL006346 itcm_i_43076 43077 (6S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenthren-3-one 9867274 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C 0 MOL006362 itcm_i_43077 43078 candicine 23423071 C[N+](C)(C)CC1=CC=C(C=C1)O C[N+](C)(C)CC1=CC=C(C=C1)O 1 MOL006386 itcm_i_43078 43079 coptision 15061347 CCOC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OCC)OCC)OCC CCOC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OCC)OCC)OCC 3 MOL006391 itcm_i_43079 43080 melianone 44575793 C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C 0 MOL006401 itcm_i_43080 43081 (1S)-1-(4-hydroxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol 11426154 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)O CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)O 2 MOL006405 itcm_i_43081 43082 neochlorogenic acid 7067333 C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 MOL006407 itcm_i_43082 43083 tetrahydroreticuline 440930 C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O 2 MOL006421 itcm_i_43083 43084 γ-tocopheryl acetate 71257276 CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O 1 MOL006435 itcm_i_43084 43085 (2E)-2-(3,4-dihydroxybenzylidene)-6,7-dihydroxy-benzofuran-3-one 6123451 C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O 2 MOL006438 itcm_i_43085 43086 dehydrodiscretamine 157159 COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O 3 MOL006447 itcm_i_43086 43087 1-Hydroxy-7-methoxy-3-methyl-anthraquinone 12360346 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3)OC CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3)OC 2 MOL006454 itcm_i_43087 43088 γ-hydroxyarginine 54162047 C([C@@H](CN=C(N)N)O)[C@@H](C(=O)O)N C([C@@H](CN=C(N)N)O)[C@@H](C(=O)O)N 0 MOL006497 itcm_i_43088 43089 ilekudinol C 10766328 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)CO 0 MOL006529 itcm_i_43089 43090 (E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 12883590 C1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)O C1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)O 2 MOL006603 itcm_i_43090 43091 kurarainone 26209049 CC(=CC[C@@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CC[C@@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 MOL006607 itcm_i_43091 43092 kushenol,t 44563159 CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O 2 SMIT16915 MOL006623 itcm_i_43092 43093 (2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-2-isopropenyl-5-methylhex-4-enyl]-4-chromanone 1711995 CC(=CC[C@@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C CC(=CC[C@@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C 2 MOL006631 itcm_i_43093 43094 Dopa D-form 6989908 C1=CC(=C(C=C1C[C@H](C(=O)[O-])[NH3+])O)O C1=CC(=C(C=C1C[C@H](C(=O)[O-])[NH3+])O)O 1 MOL006656 itcm_i_43094 43095 5-[(Z)-2-(4-methoxyphenyl)vinyl]resorcinol 10399472 COC1=CC=C(C=C1)/C=C\C2=CC(=CC(=C2)O)O COC1=CC=C(C=C1)/C=C\C2=CC(=CC(=C2)O)O 2 MOL006699 itcm_i_43095 43096 sipaldehyde glucoside 25791064 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O 1 MOL006712 itcm_i_43096 43097 2-Hydroxymethylserine 25201639 C(C(CO)(C(=O)[O-])[NH3+])O C(C(CO)(C(=O)[O-])[NH3+])O 0 MOL006762 itcm_i_43097 43098 Vulgaxanthin-I 5281217 C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O C1[C@H](N=C(C=C1/C=C/N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O 0 MOL006767 itcm_i_43098 43099 stigmast-7-enol 12315384 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL006774 itcm_i_43099 43100 α-amyrin 12358389 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C 0 MOL006824 itcm_i_43100 43101 asiatic acid 464-92-6 51340198 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H](C[C@@]5(C)CO)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H](C[C@@]5(C)CO)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 SMIT00254 MOL006861 itcm_i_43101 43102 2h-pyran-2-one, tetrahydro-6-nonyl 15663978 CCCCCCCCC[C@@H]1CCCC(=O)O1 CCCCCCCCC[C@@H]1CCCC(=O)O1 0 MOL006925 itcm_i_43102 43103 Cork acid 22494956 [H+].[H+].C(CCCC(=O)[O-])CCC(=O)[O-] [H+].[H+].C(CCCC(=O)[O-])CCC(=O)[O-] 0 MOL006926 itcm_i_43103 43104 D-2-Aminobutyrate 6971251 CC[C@H](C(=O)[O-])[NH3+] CC[C@H](C(=O)[O-])[NH3+] 0 MOL006940 itcm_i_43104 43105 inosine 1260558 C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 MOL006948 itcm_i_43105 43106 (2R)-2-acetamidoglutaric acid 1560015 CC(=O)N[C@H](CCC(=O)O)C(=O)O CC(=O)N[C@H](CCC(=O)O)C(=O)O 0 MOL006950 itcm_i_43106 43107 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 23786427 CCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 MOL006960 itcm_i_43107 43108 GR 6802 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N 2 MOL006961 itcm_i_43108 43109 valeraldoxime 9601699 CCCC/C=N/O CCCC/C=N/O 0 MOL006964 itcm_i_43109 43110 (S)-(6-methoxy-4-quinolyl)-[(2S,4S,5S)-5-vinylquinuclidin-2-yl]methanol 667448 COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@H]4C=C)O 2 MOL006968 itcm_i_43110 43111 (1R,4R,5S)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanol 11744854 CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O CC(C)[C@]12CC[C@@]([C@H]1C2)(C)O 0 MOL007047 itcm_i_43111 43112 salvianolic acid b 51066555 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 MOL007074 itcm_i_43112 43113 sclareol 7060889 C[C@]12CCCC([C@@H]1CC[C@@]([C@H]2CC[C@](C)(C=C)O)(C)O)(C)C C[C@]12CCCC([C@@H]1CC[C@@]([C@H]2CC[C@](C)(C=C)O)(C)O)(C)C 0 MOL007077 itcm_i_43113 43114 daucosterol 12309067 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 MOL007096 itcm_i_43114 43115 dihydrotanshinoneⅠ 40785034 C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C 2 MOL007101 itcm_i_43115 43116 neocryptotanshinone ii 5320066 CC1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O CC1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 SMIT00678 MOL007124 itcm_i_43116 43117 neocryptotanshinone 44425165 C[C@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O C[C@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O 1 MOL007125 itcm_i_43117 43118 (2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid 9841799 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O 2 MOL007132 itcm_i_43118 43119 salviol 13966147 CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O)C)O 1 MOL007144 itcm_i_43119 43120 uvaol 40469789 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO 0 MOL007159 itcm_i_43120 43121 ARA 439731 C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O 0 MOL007176 itcm_i_43121 43122 FCY 6419722 C([C@@H](C(=O)[O-])[NH3+])S C([C@@H](C(=O)[O-])[NH3+])S 0 MOL007177 itcm_i_43122 43123 vitamin-e 3476 CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C 1 MOL007180 itcm_i_43123 43124 isophytol 42433479 C[C@@H](CCC[C@@H](C)CCC[C@](C)(C=C)O)CCCC(C)C C[C@@H](CCC[C@@H](C)CCC[C@](C)(C=C)O)CCCC(C)C 0 MOL007190 itcm_i_43124 43125 brahmic acid 51531966 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O 0 MOL007201 itcm_i_43125 43126 Salmoxanthin/ Trollixanthin 10507805 CC1=C[C@H](CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)O)(C)C)O CC1=C[C@H](CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)O)(C)C)O 0 MOL007278 itcm_i_43126 43127 2-(4-methoxyphenyl)-7-methyl-chromone 784791 CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC 3 MOL007295 itcm_i_43127 43128 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymet 24721205 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O 0 MOL007321 itcm_i_43128 43129 (1R,2R,5S)-2,6,6-trimethylnorpin-3-one 10329459 C[C@@H]1[C@H]2C[C@H](C2(C)C)CC1=O C[C@@H]1[C@H]2C[C@H](C2(C)C)CC1=O 0 MOL007322 itcm_i_43129 43130 3-methyldecane 25021915 CCCCCCC[C@H](C)CC CCCCCCC[C@H](C)CC 0 MOL007332 itcm_i_43130 43131 alphitotic acid 44584080 CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O 0 MOL007341 itcm_i_43131 43132 phosphatidylinositol 15488999 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC 0 MOL007349 itcm_i_43132 43133 paeonoside 57375575 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 1 MOL007367 itcm_i_43133 43134 5-[[5-(4-methoxyphenyl)-2-furyl]methylene]barbituric acid 2177166 COC1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O COC1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O 2 MOL007374 itcm_i_43134 43135 2-methyltriacosan-8-one-23-ol 14860625 CC(C)CCCCCC(=O)CCCCCCCCCCCCCCCO CC(C)CCCCCC(=O)CCCCCCCCCCCCCCCO 0 MOL007393 itcm_i_43135 43136 hentriacontanyl triacontanoate 14860624 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 MOL007394 itcm_i_43136 43137 (1R,5R)-6,6-dimethyl-2-methylene-3-norpinone 10012081 CC1([C@@H]2C[C@H]1C(=C)C(=O)C2)C CC1([C@@H]2C[C@H]1C(=C)C(=O)C2)C 0 MOL007397 itcm_i_43137 43138 isoartemisia ketone 12308603 CC(=C)CC(=O)C(C)(C)C=C CC(=C)CC(=O)C(C)(C)C=C 0 MOL007411 itcm_i_43138 43139 bornyl isovalerate 36690486 CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C 0 MOL007427 itcm_i_43139 43140 deoxyisoartemisinin b 13969118 C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@@]23[C@H]1CCC(=C3)C C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@@]23[C@H]1CCC(=C3)C 0 MOL007433 itcm_i_43140 43141 (S)-2-Aminobutanoate 6971252 CC[C@@H](C(=O)[O-])[NH3+] CC[C@@H](C(=O)[O-])[NH3+] 0 MOL007458 itcm_i_43141 43142 2,6-dimethyl-cyclohexanol 6992792 C[C@@H]1CCC[C@@H](C1O)C C[C@@H]1CCC[C@@H](C1O)C 0 MOL007467 itcm_i_43142 43143 ginsenoside rg3 51346142 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C 0 MOL007483 itcm_i_43143 43144 (4aS,9aR)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene 11769623 CC1=C[C@@H]2[C@H](CC1)C(=C)CCCC2(C)C CC1=C[C@@H]2[C@H](CC1)C(=C)CCCC2(C)C 0 MOL007509 itcm_i_43144 43145 methyl icosa-11,14-dienoate 5365566 CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC 0 MOL007514 itcm_i_43145 43146 2-methyl-3-butene-1-ol 12454408 C[C@H](CO)C=C C[C@H](CO)C=C 0 MOL007522 itcm_i_43146 43147 isopulegyl acetate 14038452 C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(=C)C C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(=C)C 0 MOL007531 itcm_i_43147 43148 santalyl acetate 24832104 C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/COC(=O)C C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/COC(=O)C 0 MOL007533 itcm_i_43148 43149 viridiflorine 7565610 C[C@@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)O)O C[C@@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)O)O 0 MOL007537 itcm_i_43149 43150 isospathulenol 71590568 C[C@]1(CC[C@H]2[C@H]1[C@H]3[C@@H](C3(C)C)CCC2=C)O C[C@]1(CC[C@H]2[C@H]1[C@H]3[C@@H](C3(C)C)CCC2=C)O 0 MOL007544 itcm_i_43150 43151 (2R,3R,4R,5R,6S)-2-methyl-6-[4-(2-methylaminoethyl)phenoxy]tetrahydropyran-3,4,5-triol 20407216 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O 1 MOL007560 itcm_i_43151 43152 2,2',3,3'-tetrahydrorobustaflavone 25112482 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC 4 MOL007566 itcm_i_43152 43153 cis-4-Hydroxy-L-proline 6971054 C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O 0 MOL007579 itcm_i_43153 43154 santenone 12663337 C[C@H]1[C@@H]2CC[C@]1(C(=O)C2)C C[C@H]1[C@@H]2CC[C@]1(C(=O)C2)C 0 MOL007595 itcm_i_43154 43155 (Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein 5352903 COC1=CC(=CC(=C1O)OC)/C=C\C=O COC1=CC(=CC(=C1O)OC)/C=C\C=O 1 MOL007596 itcm_i_43155 43156 (+)-L-Alliin 51380903 C=CC[S@](=O)C[C@@H](C(=O)[O-])[NH3+] C=CC[S@](=O)C[C@@H](C(=O)[O-])[NH3+] 0 MOL007601 itcm_i_43156 43157 (1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-$b-carboline-3-carboxylic acid 6920042 C[C@@H]1C2=C(C[C@@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2 C[C@@H]1C2=C(C[C@@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2 2 MOL007606 itcm_i_43157 43158 Methyldithio-1-propene 5366552 C/C=C/SSC C/C=C/SSC 0 MOL007644 itcm_i_43158 43159 scropolioside A 10557021 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C\C6=CC=C(C=C6)OC)OC(=O)C C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C\C6=CC=C(C=C6)OC)OC(=O)C 1 MOL007656 itcm_i_43159 43160 catapol 11810558 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 MOL007663 itcm_i_43160 43161 precatorine 193241 C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2O)C(=O)O)O C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2O)C(=O)O)O 2 MOL007678 itcm_i_43161 43162 hypaphorine 160489 C[N+](C)(C)[C@H](CC1=CNC2=CC=CC=C21)C(=O)O C[N+](C)(C)[C@H](CC1=CNC2=CC=CC=C21)C(=O)O 2 MOL007679 itcm_i_43162 43163 Abrine 6921653 C[NH2+][C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] C[NH2+][C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] 2 MOL007680 itcm_i_43163 43164 (2R)-3-oxo-2-phenylbutanenitrile 700649 CC(=O)[C@@H](C#N)C1=CC=CC=C1 CC(=O)[C@@H](C#N)C1=CC=CC=C1 1 MOL007720 itcm_i_43164 43165 arnebinol 6439807 C/C/1=C/CC2=C(C=CC(=C2)OC/C(=C\CC1)/C)O C/C/1=C/CC2=C(C=CC(=C2)OC/C(=C\CC1)/C)O 1 MOL007731 itcm_i_43165 43166 beta-acetoxyisovalerylshikonin 69295815 CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C 1 MOL007738 itcm_i_43166 43167 ZINC00391893 6950539 COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O 2 MOL007743 itcm_i_43167 43168 WLN: QVR BVQ 18183610 [H+].[H+].C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] [H+].[H+].C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] 1 MOL007745 itcm_i_43168 43169 [(1S,2R,4S,4aR,5R,6S,8aR)-4-acetoxy-6-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[decalin-5,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate 14447807 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CC[C@@H]([C@]13CO3)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CC[C@@H]([C@]13CO3)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 0 MOL007759 itcm_i_43169 43170 Dihydrotricetin 440836 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O 2 MOL007813 itcm_i_43170 43171 7H-purin-3-ium-6-amine 57461989 C1=NC2=C(N=CN=C2[NH2+]1)N C1=NC2=C(N=CN=C2[NH2+]1)N 1 MOL007817 itcm_i_43171 43172 (2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 21594159 C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O 0 MOL007848 itcm_i_43172 43173 2,4-dimethylheptane 24884352 CCC[C@@H](C)CC(C)C CCC[C@@H](C)CC(C)C 0 MOL007876 itcm_i_43173 43174 n-Tetra-triacontanoic acid 53401073 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O 0 MOL007877 itcm_i_43174 43175 (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-3-ol 16058081 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C 0 MOL007885 itcm_i_43175 43176 RON 6950514 CCC[C@@H](C(=O)[O-])[NH3+] CCC[C@@H](C(=O)[O-])[NH3+] 0 MOL007901 itcm_i_43176 43177 syringaresnol diglucoside 15126926 COC1=CC(=CC(=C1[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=C(C=C(C=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O COC1=CC(=CC(=C1[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=C(C=C(C=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 2 MOL007921 itcm_i_43177 43178 sumaresinolic acid 51892378 C[C@]12CC[C@@H](C([C@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O C[C@]12CC[C@@H](C([C@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O 0 MOL007973 itcm_i_43178 43179 Polystachoside 11968848 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 MOL007982 itcm_i_43179 43180 (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 21770233 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O 0 MOL007993 itcm_i_43180 43181 alloaromadendrene 21775889 C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C 0 MOL008035 itcm_i_43181 43182 ADA-ADA-ADA 5287609 [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O 0 MOL008038 itcm_i_43182 43183 5-Hydroxyferulate 446834 COC1=CC(=CC(=C1O)O)/C=C/C(=O)O COC1=CC(=CC(=C1O)O)/C=C/C(=O)O 1 MOL008050 itcm_i_43183 43184 α-humulene 50987499 C/C/1=C/CC(/C=C\C/C(=C/CC1)/C)(C)C C/C/1=C/CC(/C=C\C/C(=C/CC1)/C)(C)C 0 MOL008058 itcm_i_43184 43185 ZINC02042359 1715160 C[C@H](CCCC(C)C)CCCC(=O)C C[C@H](CCCC(C)C)CCCC(=O)C 0 MOL008128 itcm_i_43185 43186 (1S,2S,5S)-2-isopropyl-5-methyl-1-cyclohexanol 1715097 C[C@H]1CC[C@H]([C@H](C1)O)C(C)C C[C@H]1CC[C@H]([C@H](C1)O)C(C)C 0 MOL008129 itcm_i_43186 43187 ascaridole 12308625 CC(C)[C@]12CC[C@](C=C1)(OO2)C CC(C)[C@]12CC[C@](C=C1)(OO2)C 0 MOL008130 itcm_i_43187 43188 (2R)-3-(phenoxy)propane-1,2-diol 855016 C1=CC=C(C=C1)OC[C@@H](CO)O C1=CC=C(C=C1)OC[C@@H](CO)O 1 MOL008131 itcm_i_43188 43189 Costaclavine 821486 C[C@H]1C[C@@H]2[C@H](CC3=CNC4=CC=CC2=C34)N(C1)C C[C@H]1C[C@@H]2[C@H](CC3=CNC4=CC=CC2=C34)N(C1)C 2 MOL008145 itcm_i_43189 43190 3-hexanone,2,4-dimethyl- 25021574 CC[C@H](C)C(=O)C(C)C CC[C@H](C)C(=O)C(C)C 0 MOL008168 itcm_i_43190 43191 (1R)-(-)-thuj-3-ene 12444325 CC1=CC[C@]2([C@H]1C2)C(C)C CC1=CC[C@]2([C@H]1C2)C(C)C 0 MOL008169 itcm_i_43191 43192 1-Monoolein 12178130 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O 0 MOL008218 itcm_i_43192 43193 (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one 7067324 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@@H](COC3=O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@@H](COC3=O)O)(C)CO)O 0 MOL008232 itcm_i_43193 43194 phosphatdic acid 25163993 C([C@H](COP(=O)(O)O)OC=O)OC=O C([C@H](COP(=O)(O)O)OC=O)OC=O 0 MOL008246 itcm_i_43194 43195 L-beta,gamma-Dimyristoyl-alpha-cephalin 9852308 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC 0 MOL008247 itcm_i_43195 43196 sedanolide 12315451 CCCC[C@@H]1[C@H]2CCCC=C2C(=O)O1 CCCC[C@@H]1[C@H]2CCCC=C2C(=O)O1 0 MOL008251 itcm_i_43196 43197 2,4,6-trimethyl-Octane 59734807 CC[C@@H](C)C[C@@H](C)CC(C)C CC[C@@H](C)C[C@@H](C)CC(C)C 0 MOL008261 itcm_i_43197 43198 (Z)-2-Hexenyl hexanoate 5352973 CCCCCC(=O)OC/C=C/CCC CCCCCC(=O)OC/C=C/CCC 0 MOL008266 itcm_i_43198 43199 3,7-dimethyl-none 42626759 CC[C@@H](C)CCC[C@H](C)CC CC[C@@H](C)CCC[C@H](C)CC 0 MOL008271 itcm_i_43199 43200 4-Methyl-6-hepten-3-one 25018179 CCC(=O)[C@H](C)CC=C CCC(=O)[C@H](C)CC=C 0 MOL008273 itcm_i_43200 43201 aromadendrene 12305247 C[C@@H]1CC[C@H]2[C@H]1[C@H]3[C@H](C3(C)C)CCC2=C C[C@@H]1CC[C@H]2[C@H]1[C@H]3[C@H](C3(C)C)CCC2=C 0 MOL008283 itcm_i_43201 43202 (3E)-3-butylidene-7-hydroxy-2-benzofuran-1-one 5852943 CCC/C=C/1\C2=C(C(=CC=C2)O)C(=O)O1 CCC/C=C/1\C2=C(C(=CC=C2)O)C(=O)O1 1 MOL008287 itcm_i_43202 43203 lecithin 5313082 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC 0 MOL008290 itcm_i_43203 43204 73088-51-4 6450454 C/C/1=C\C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@H]1O C/C/1=C\C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@H]1O 0 MOL008308 itcm_i_43204 43205 Ecdysteron 3032482 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O 0 MOL008320 itcm_i_43205 43206 1,1-dichloro-2-hexyl-cyclopropane 12936734 CCCCCC[C@@H]1CC1(Cl)Cl CCCCCC[C@@H]1CC1(Cl)Cl 0 MOL008345 itcm_i_43206 43207 Dithiolane 20970 C1CSCS1 C1CSCS1 0 MOL008360 itcm_i_43207 43208 (1R)-2,3,4,9-tetrahydro-1H-$b-carboline-1-carboxylic acid 6920097 C1C[NH2+][C@H](C2=C1C3=CC=CC=C3N2)C(=O)[O-] C1C[NH2+][C@H](C2=C1C3=CC=CC=C3N2)C(=O)[O-] 2 MOL008375 itcm_i_43208 43209 6,6'-Dimethoxygossypol 5316861 CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4OC)O)OC)C(C)C)O)O)C(=C(C(=C2C(C)C)OC)O)OC CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4OC)O)OC)C(C)C)O)O)C(=C(C(=C2C(C)C)OC)O)OC 4 MOL008392 itcm_i_43209 43210 (2S)-2-ammonio-4-[(R)-methylsulfinyl]butyrate 11862103 C[S@@](=O)CC[C@@H](C(=O)[O-])[NH3+] C[S@@](=O)CC[C@@H](C(=O)[O-])[NH3+] 0 MOL008404 itcm_i_43210 43211 1-[2,4-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 7059603 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O)O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O)O 2 MOL008440 itcm_i_43211 43212 cis-p-2-menthen- 1-ol 29803-82-5 6427100 CC(C)(C)[C@H]1CC[C@H](C=C1)O CC(C)(C)[C@H]1CC[C@H](C=C1)O 0 SMIT00934 | SMIT01229 MOL008449 itcm_i_43212 43213 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5318755 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O 3 MOL008479 itcm_i_43213 43214 kaempferol-5-O-arabinoside 44633238 C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 MOL008495 itcm_i_43214 43215 1-PENTANOL,2-METHYL 637757 CCC[C@@H](C)CO CCC[C@@H](C)CO 0 MOL008500 itcm_i_43215 43216 (4aS,6aR,6aS,6bR,8aS,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 11869662 C[C@]12CC[C@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 MOL008529 itcm_i_43216 43217 (2R)-3-[3-(5-allyl-2-hydroxyphenyl)-4-hydroxyphenyl]propane-1,2-diol 11066525 C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O 2 MOL008539 itcm_i_43217 43218 DOG 15478 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O 0 MOL008544 itcm_i_43218 43219 7-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 5420916 C1=CC(=O)OC2=CC(=C(C=C21)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C1=CC(=O)OC2=CC(=C(C=C21)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 MOL008552 itcm_i_43219 43220 inulin 14656614 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 MOL008553 itcm_i_43220 43221 (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthrene 21771614 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCCC4)C)C)C(C)C 0 MOL008575 itcm_i_43221 43222 (1R,3R,4S)-3,4-dimethylcyclohexan-1-ol 6994302 C[C@H]1CC[C@H](C[C@H]1C)O C[C@H]1CC[C@H](C[C@H]1C)O 0 MOL008656 itcm_i_43222 43223 ZINC02041097 637497 C[C@H](CCO)O C[C@H](CCO)O 0 MOL008658 itcm_i_43223 43224 ZINC00901303 6971249 CC[C@H](C)C=O CC[C@H](C)C=O 0 MOL008672 itcm_i_43224 43225 2-Nonyl acetate 13240755 CCCCCCC[C@H](C)OC(=O)C CCCCCCC[C@H](C)OC(=O)C 0 MOL008673 itcm_i_43225 43226 3-methyl-4-oxo-pentanoic acid 12576879 C[C@@H](CC(=O)O)C(=O)C C[C@@H](CC(=O)O)C(=O)C 0 MOL008677 itcm_i_43226 43227 (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde 11073610 CC1=CCCC([C@@H]1C=O)(C)C CC1=CCCC([C@@H]1C=O)(C)C 0 MOL008681 itcm_i_43227 43228 SCC 6343 CCS CCS 0 MOL008703 itcm_i_43228 43229 IPA 3776 CC(C)O CC(C)O 0 MOL008719 itcm_i_43229 43230 tetradecyl oxirane 53470714 CCCCCCCCCCCCCC[C@@H]1CO1 CCCCCCCCCCCCCC[C@@H]1CO1 0 MOL008740 itcm_i_43230 43231 3-Methylpent-2-ene 642661 CC/C(=C/C)/C CC/C(=C/C)/C 0 MOL008741 itcm_i_43231 43232 (24R)-methylcholest-4-ene and (24R)-ethylcholest-4-ene 53471044 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@]34C)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@]34C)C 0 MOL008765 itcm_i_43232 43233 Isolinoleic acid 5312483 CCCCCCCC/C=C\C/C=C\CCCCC(=O)O CCCCCCCC/C=C\C/C=C\CCCCC(=O)O 0 MOL008790 itcm_i_43233 43234 STOCK1N-08335 6352241 COC1=C(C=C2C(=C1)C[C@H]3C4=C(CCN3)C(=C(C(=C24)OC)OC)O)OC COC1=C(C=C2C(=C1)C[C@H]3C4=C(CCN3)C(=C(C(=C24)OC)OC)O)OC 2 MOL008799 itcm_i_43234 43235 4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-f]isoquinolin-6-one 14355975 CN1CCC2=C3C(=C(C=C2C1=O)OC)OCO3 CN1CCC2=C3C(=C(C=C2C1=O)OC)OCO3 1 MOL008802 itcm_i_43235 43236 thalibulamine 13892261 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O 4 MOL008804 itcm_i_43236 43237 thalidezine 10101101 CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)O)OC CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)O)OC 4 MOL008812 itcm_i_43237 43238 thalifaramine 10100789 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC 4 MOL008814 itcm_i_43238 43239 thalifaroline 13892259 CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC 4 MOL008818 itcm_i_43239 43240 thalifaronine 10055201 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC 4 MOL008819 itcm_i_43240 43241 thalilutine 21763780 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC 4 MOL008821 itcm_i_43241 43242 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid 5799469 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C 2 MOL008835 itcm_i_43242 43243 (2S)-2-[(2S,3S)-4-[3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-propyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid 5319055 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)CCC2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)CCC2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 MOL008837 itcm_i_43243 43244 methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenthren-17-yl]pentanoate 10477353 C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 MOL008838 itcm_i_43244 43245 ZINC01280365 1403454 C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 0 MOL008846 itcm_i_43245 43246 (4R,5S)-4,5-diethyl-1,2-dimethylcyclohexene 22216712 CC[C@H]1CC(=C(C[C@H]1CC)C)C CC[C@H]1CC(=C(C[C@H]1CC)C)C 0 MOL008851 itcm_i_43246 43247 (1R,4aR,4bR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenthrene-1-carboxylic acid 7067292 CC(C)C1=CC2=CC[C@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C CC(C)C1=CC2=CC[C@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C 0 MOL008852 itcm_i_43247 43248 [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 6546284 C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O 0 MOL008864 itcm_i_43248 43249 Epimedin A 11972345 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C3=O)C=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)OC)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C3=O)C=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)OC)CO)O)O)O)O)O 3 MOL008865 itcm_i_43249 43250 2,3-Dimethylheptane 24884356 CCCC[C@H](C)C(C)C CCCC[C@H](C)C(C)C 0 MOL008877 itcm_i_43250 43251 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone 9910645 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 MOL008889 itcm_i_43251 43252 pseudolaroside C 15139313 COC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 MOL008895 itcm_i_43252 43253 (3R,6R,9R,12S,15R,21S)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 21458012 C[C@@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4 C[C@@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4 2 MOL008909 itcm_i_43253 43254 vaccarin_qt 51340236 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O 3 MOL008911 itcm_i_43254 43255 (2S,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol 20054869 CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C 0 MOL008919 itcm_i_43255 43256 (9aS)-2,5,9,9-tetramethyl-3,4,6,7,8,9a-hexahydrobenzo[7]annulene 24798710 CC1=C[C@@H]2C(=C(CCCC2(C)C)C)CC1 CC1=C[C@@H]2C(=C(CCCC2(C)C)C)CC1 0 MOL008939 itcm_i_43256 43257 γ-Cadinene 12358781 CC1=CC[C@H]2[C@H](C1)[C@H](CCC2=C)C(C)C CC1=CC[C@H]2[C@H](C1)[C@H](CCC2=C)C(C)C 0 MOL008940 itcm_i_43257 43258 Clupanodonic acid 5315978 CC/C=C/CC/C=C/C/C=C/CC/C=C/CCC(=O)O CC/C=C/CC/C=C/C/C=C/CC/C=C/CCC(=O)O 0 MOL008965 itcm_i_43258 43259 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5318663 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 MOL008983 itcm_i_43259 43260 Thujyalcohol 12304610 C[C@@H]1[C@H]2C[C@]2(C[C@@H]1O)C(C)C C[C@@H]1[C@H]2C[C@]2(C[C@@H]1O)C(C)C 0 MOL008991 itcm_i_43260 43261 (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol 15480629 C1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)CO C1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)CO 2 MOL009001 itcm_i_43261 43262 MHP 91 C1=CC(=CC(=C1)O)CCC(=O)O C1=CC(=CC(=C1)O)CCC(=O)O 1 MOL009018 itcm_i_43262 43263 (2R,3R)-3-hydroxyproline 10725382 C1CN[C@H]([C@@H]1O)C(=O)O C1CN[C@H]([C@@H]1O)C(=O)O 0 MOL009019 itcm_i_43263 43264 [(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] ethanoate 14355414 CC(=O)O[C@]1(C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C CC(=O)O[C@]1(C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C 0 MOL009020 itcm_i_43264 43265 3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indole 5293082 C1=CC=C2C(=C1)C(=CN2)C3=CS/C(=C\4/C=NC5=CC=CC=C54)/N3 C1=CC=C2C(=C1)C(=CN2)C3=CS/C(=C\4/C=NC5=CC=CC=C54)/N3 3 MOL009025 itcm_i_43265 43266 Threo-dihydroxydehydrodiconiferyl alcohol 26208563 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)[C@@H]([C@H](CO)O)O COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)[C@@H]([C@H](CO)O)O 2 MOL009032 itcm_i_43266 43267 ZINC00394284 6950715 COC1=CC=CC=C1OC[C@H](CO)O COC1=CC=CC=C1OC[C@H](CO)O 1 MOL009039 itcm_i_43267 43268 Harpagoside_qt 25026347 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O)O)O)OC(=O)/C=C/C3=CC=CC=C3 C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O)O)O)OC(=O)/C=C/C3=CC=CC=C3 1 MOL009041 itcm_i_43268 43269 (2S)-2-ammonio-6-ureidohexanoate 6991977 C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+] C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+] 0 MOL009052 itcm_i_43269 43270 4-[(2S,3R)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol 11824478 COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO 2 MOL009053 itcm_i_43270 43271 Procyanidin D 13269089 C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 MOL009073 itcm_i_43271 43272 fer-7-9(11)-diene 13857712 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C 0 MOL009083 itcm_i_43272 43273 9,10-methylene octadecanoate 71366172 CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC 0 MOL009095 itcm_i_43273 43274 methyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate 11381345 CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC 0 MOL009117 itcm_i_43274 43275 methyl 3,4-dimethoxy-5-(2,3,4-trimethoxy-6-methoxycarbonylphenoxy)-2-(2,3,4-trimethoxy-6-methoxycarbonylphenyl)benzoate 14187093 COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC3=C(C(=C(C=C3C(=O)OC)OC)OC)OC)OC)OC)OC)OC COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC3=C(C(=C(C=C3C(=O)OC)OC)OC)OC)OC)OC)OC)OC 3 MOL009126 itcm_i_43275 43276 (R)-(6-methoxy-4-quinolyl)-[(2R,4R,5S)-5-vinylquinuclidin-2-yl]methanol 5748152 COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O 2 MOL009137 itcm_i_43276 43277 (2Z)-2-[(E)-3-cyano-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enylidene]butanedioic acid 5322040 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C/C=C(/CC(=O)O)\C(=O)O)/C#N)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C/C=C(/CC(=O)O)\C(=O)O)/C#N)O)O)O)O 0 MOL009139 itcm_i_43277 43278 (1R)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline 821338 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC)OC 2 MOL009167 itcm_i_43278 43279 1,4-Di(p-tolyl)-trans-2-buten-1,4-dione 883995 CC1=CC=C(C=C1)C(=O)/C=C/C(=O)C2=CC=C(C=C2)C CC1=CC=C(C=C1)C(=O)/C=C/C(=O)C2=CC=C(C=C2)C 2 MOL009173 itcm_i_43279 43280 (E,9S,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid 11099581 CCCCC[C@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O CCCCC[C@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O 0 MOL009183 itcm_i_43280 43281 (4S,5R)Ephedroxane 12153184 C[C@@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2 C[C@@H]1[C@H](OC(=O)N1C)C2=CC=CC=C2 1 MOL009195 itcm_i_43281 43282 Myristargenol A 26195072 C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O 2 MOL009245 itcm_i_43282 43283 09762_FLUKA 6602484 CN1[C@@H]2CCC[C@H]1CC(=O)C2 CN1[C@@H]2CCC[C@H]1CC(=O)C2 0 MOL009271 itcm_i_43283 43284 2-Octadecenoic acid 5282749 CCCCCCCCCCCCCCC/C=C\C(=O)O CCCCCCCCCCCCCCC/C=C\C(=O)O 0 MOL009286 itcm_i_43284 43285 LOF 444718 C1=CC=C(C=C1)C[C@@H](C(=O)O)O C1=CC=C(C=C1)C[C@@H](C(=O)O)O 1 MOL009294 itcm_i_43285 43286 ZINC02034518 6999790 C[C@@H](C=C)O C[C@@H](C=C)O 0 MOL009302 itcm_i_43286 43287 Thujin 5359430 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT02423 MOL009308 itcm_i_43287 43288 5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol 821396 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC 2 SMIT16254 MOL009328 itcm_i_43288 43289 salutaridine 24856366 CN1CC[C@@H]2C=C(C(=O)C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC CN1CC[C@@H]2C=C(C(=O)C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC 1 MOL009334 itcm_i_43289 43290 Erythroculine 12308908 CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC 1 MOL009335 itcm_i_43290 43291 rdol 12313130 CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@]([C@@H]2C1)(C)O CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@]([C@@H]2C1)(C)O 0 MOL009337 itcm_i_43291 43292 Geraniol formate 5354882 CC(=CCC/C(=C\COC=O)/C)C CC(=CCC/C(=C\COC=O)/C)C 0 MOL009461 itcm_i_43292 43293 Hex-3-enyl acetate 5352557 CC/C=C/CCOC(=O)C CC/C=C/CCOC(=O)C 0 MOL009490 itcm_i_43293 43294 ZINC03107553 7035404 C1[C@H](C2=CC=CC=C21)O C1[C@H](C2=CC=CC=C21)O 1 MOL009543 itcm_i_43294 43295 (4aR,7aS)-7-methylol-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one 10397184 C1COC(=O)[C@H]2[C@@H]1CC=C2CO C1COC(=O)[C@H]2[C@@H]1CC=C2CO 0 MOL009556 itcm_i_43295 43296 methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylate 10453987 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]([C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]([C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 MOL009560 itcm_i_43296 43297 1,2-Epoxyoctadecane 54219265 CCCCCCCCCCCCCCCC[C@@H]1CO1 CCCCCCCCCCCCCCCC[C@@H]1CO1 0 MOL009566 itcm_i_43297 43298 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 6603781 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O 1 MOL009574 itcm_i_43298 43299 (Z)-3-(3,4,5-trimethoxyphenyl)acrylic acid 1715138 COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)O COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)O 1 MOL009578 itcm_i_43299 43300 2-(chloromethyl)-7-methyl-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one 385795 CC1=CC(=O)N2C(=N1)SC(=N2)CCl CC1=CC(=O)N2C(=N1)SC(=N2)CCl 2 MOL009595 itcm_i_43300 43301 solanine 2335 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 2 MOL009598 itcm_i_43301 43302 (4aS,7R)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydrophthalen-2-one 10976879 CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C 0 MOL009606 itcm_i_43302 43303 methyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate 11968619 C[C@]1(CC[C@@]2([C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@]1(CC[C@@]2([C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 MOL009660 itcm_i_43303 43304 cryptoxanthin 44554791 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C 0 MOL009674 itcm_i_43304 43305 DGN 6992096 C(CC(=O)N)[C@H](C(=O)[O-])[NH3+] C(CC(=O)N)[C@H](C(=O)[O-])[NH3+] 0 MOL009676 itcm_i_43305 43306 (1,2-DIMETHYLPROPYL)BENZENE 12482226 C[C@@H](C1=CC=CC=C1)C(C)C C[C@@H](C1=CC=CC=C1)C(C)C 1 MOL009690 itcm_i_43306 43307 1,3-dimethylbutylbenzene 49836662 C[C@H](CC(C)C)C1=CC=CC=C1 C[C@H](CC(C)C)C1=CC=CC=C1 1 MOL009691 itcm_i_43307 43308 (1Z,5Z)-cyclodeca-1,5-diene 5792121 C1C/C=C\CC/C=C\CC1 C1C/C=C\CC/C=C\CC1 0 MOL009692 itcm_i_43308 43309 4-Dodecene 5364443 CCCCCCC/C=C/CCC CCCCCCC/C=C/CCC 0 MOL009707 itcm_i_43309 43310 Pinolenic acid 5312493 CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O 0 MOL009717 itcm_i_43310 43311 methyl 12-oxooctadec-9-enoate 6386109 CCCCCCC(=O)C/C=C/CCCCCCCC(=O)OC CCCCCCC(=O)C/C=C/CCCCCCCC(=O)OC 0 MOL009733 itcm_i_43311 43312 sialic acid 25322860 CC(=O)N[C@@H]1[C@@H](C[C@](O[C@@H]1[C@H]([C@H](CO)O)O)(C(=O)O)O)O CC(=O)N[C@@H]1[C@@H](C[C@](O[C@@H]1[C@H]([C@H](CO)O)O)(C(=O)O)O)O 0 MOL009737 itcm_i_43312 43313 Soyasapogenol B 12442852 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC([C@@H](C2)O)(C)C)C C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC([C@@H](C2)O)(C)C)C 0 MOL009739 itcm_i_43313 43314 3-[(3R)-3-methyl-1-piperidyl]propylamine 6999015 C[C@@H]1CCCN(C1)CCCN C[C@@H]1CCCN(C1)CCCN 0 MOL009767 itcm_i_43314 43315 ZINC02517032 107428 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O 0 MOL009779 itcm_i_43315 43316 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid 5315454 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\C(=C(C(=O)N4)C=C)C CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\C(=C(C(=O)N4)C=C)C 2 MOL009806 itcm_i_43316 43317 2,3,5-trimethyl-Hexane 59954463 C[C@@H](CC(C)C)C(C)C C[C@@H](CC(C)C)C(C)C 0 MOL009808 itcm_i_43317 43318 HBS 513-86-0 447765 C[C@@H](C(=O)C)O C[C@@H](C(=O)C)O 0 SMIT01247 MOL009816 itcm_i_43318 43319 3-methyl-Tridecane 25113498 CCCCCCCCCC[C@H](C)CC CCCCCCCCCC[C@H](C)CC 0 MOL009817 itcm_i_43319 43320 4-methyl-None 70702301 CCCCC[C@H](C)CCC CCCCC[C@H](C)CCC 0 MOL009824 itcm_i_43320 43321 4-methyloctane 53770446 CCCC[C@H](C)CCC CCCC[C@H](C)CCC 0 MOL009825 itcm_i_43321 43322 6-methyl-Dodecane 42626542 CCCCCC[C@@H](C)CCCCC CCCCCC[C@@H](C)CCCCC 0 MOL009827 itcm_i_43322 43323 (2R,4S)-4-hydroxypipecolinic acid 40507948 C1C[NH2+][C@H](C[C@H]1O)C(=O)[O-] C1C[NH2+][C@H](C[C@H]1O)C(=O)[O-] 0 MOL009832 itcm_i_43323 43324 14alpha-Methyl-5alpha-ergosta-9(11)-en-3beta-ol 14284314 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C 0 MOL009854 itcm_i_43324 43325 (4E,6E)-octa-4,6-dien-3-one 11230835 CCC(=O)/C=C/C=C/C CCC(=O)/C=C/C=C/C 0 MOL009857 itcm_i_43325 43326 2-dimethylaminopentanoic acid 30030436 CCC[C@H](C(=O)O)N(C)C CCC[C@H](C(=O)O)N(C)C 0 MOL009858 itcm_i_43326 43327 ZINC01680040 6994068 CCCCCC[C@H](C=C)O CCCCCC[C@H](C=C)O 0 MOL009862 itcm_i_43327 43328 ZINC00407077 6951558 CC[C@@H](C)C1=NC=CN=C1OC CC[C@@H](C)C1=NC=CN=C1OC 1 MOL009875 itcm_i_43328 43329 (3R)-undec-1-en-3-ol 11171230 CCCCCCCC[C@H](C=C)O CCCCCCCC[C@H](C=C)O 0 MOL010020 itcm_i_43329 43330 R-methyl 2-pyrrolidin-2-yl-acetate 11571818 COC(=O)C[C@H]1CCCN1 COC(=O)C[C@H]1CCCN1 0 MOL010021 itcm_i_43330 43331 tussilagin 71307581 CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C 0 MOL010028 itcm_i_43331 43332 11-dehydroxymogroside Ⅲ 17752184 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C 0 MOL010062 itcm_i_43332 43333 11-oxomogroside Ⅴ 44423070 C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C 0 MOL010066 itcm_i_43333 43334 [(2R,4R)-4-acetyloxypentan-2-yl] acetate 12641386 C[C@H](C[C@@H](C)OC(=O)C)OC(=O)C C[C@H](C[C@@H](C)OC(=O)C)OC(=O)C 0 MOL010086 itcm_i_43334 43335 2-hexadecanol 25021739 CCCCCCCCCCCCCC[C@@H](C)O CCCCCCCCCCCCCC[C@@H](C)O 0 MOL010087 itcm_i_43335 43336 (2R)-tridecan-2-ol 10420345 CCCCCCCCCCC[C@@H](C)O CCCCCCCCCCC[C@@H](C)O 0 MOL010091 itcm_i_43336 43337 3-(acetyloxy)-1-methylbutyl acetate 40429805 C[C@@H](C[C@H](C)OC(=O)C)OC(=O)C C[C@@H](C[C@H](C)OC(=O)C)OC(=O)C 0 MOL010092 itcm_i_43337 43338 siraitic acid E_qt 40469782 C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O 0 MOL010111 itcm_i_43338 43339 butyl 3-hydroxybutanoate 14360282 CCCCOC(=O)C[C@@H](C)O CCCCOC(=O)C[C@@H](C)O 0 MOL010118 itcm_i_43339 43340 (3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione 13879951 C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1 C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1 0 MOL010121 itcm_i_43340 43341 ZINC04023242 7074740 CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1 CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1 0 MOL010122 itcm_i_43341 43342 ZINC00394787 6950754 CC[C@@H](C)OC(=O)C CC[C@@H](C)OC(=O)C 0 MOL010123 itcm_i_43342 43343 2-(5-hydroxy-4-keto-3,7-dimethoxy-chromen-2-yl)-3,5-dimethoxy-p-benzoquinone 10045780 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=C(C(=O)C(=CC3=O)OC)OC)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=C(C(=O)C(=CC3=O)OC)OC)O 2 MOL010158 itcm_i_43343 43344 2-[4,5-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one 10008104 COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC 3 MOL010159 itcm_i_43344 43345 5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromone 13871363 COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC 3 MOL010160 itcm_i_43345 43346 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 15558501 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 MOL010168 itcm_i_43346 43347 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone 5320852 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 MOL010172 itcm_i_43347 43348 (2S)-2-methylenthic acid 6999930 CCCCC[C@H](C)C(=O)O CCCCC[C@H](C)C(=O)O 0 MOL010198 itcm_i_43348 43349 2-methyl-hexanoic acid 6999858 CCCC[C@@H](C)C(=O)O CCCC[C@@H](C)C(=O)O 0 MOL010199 itcm_i_43349 43350 Methyl isoheptadecanoate 522345 CC(C)CCCCCCCCCCCCCC(=O)OC CC(C)CCCCCCCCCCCCCC(=O)OC 0 MOL010206 itcm_i_43350 43351 (2S,4S)-2,4-dimethyl-1,3-dioxane 23617239 C[C@H]1CCO[C@@H](O1)C C[C@H]1CCO[C@@H](O1)C 0 MOL010214 itcm_i_43351 43352 (E)-icos-2-el 12712281 CCCCCCCCCCCCCCCCC/C=C/C=O CCCCCCCCCCCCCCCCC/C=C/C=O 0 MOL010217 itcm_i_43352 43353 MBD 340 CC1=C(C(=CC=C1)O)O CC1=C(C(=CC=C1)O)O 1 MOL010218 itcm_i_43353 43354 (2R,4R)-2-phenylchroman-4-ol 6923719 C1[C@H](C2=CC=CC=C2O[C@H]1C3=CC=CC=C3)O C1[C@H](C2=CC=CC=C2O[C@H]1C3=CC=CC=C3)O 2 MOL010242 itcm_i_43354 43355 (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-1,5,10,14-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-benzofuran-6-ol 20054913 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@]2(C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)C)/C)/C)(C)C)O CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@]2(C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)C)/C)/C)(C)C)O 0 MOL010247 itcm_i_43355 43356 glucofrangulin 12702415 C[C@H](CO)OC(=O)C1=CC=CC=C1 C[C@H](CO)OC(=O)C1=CC=CC=C1 1 MOL010249 itcm_i_43356 43357 stigmastadienone 45109823 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC=CC(=O)[C@]34C)C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC=CC(=O)[C@]34C)C)C(C)C 0 MOL010274 itcm_i_43357 43358 (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)no-2,4,6,8-tetraen-1-ol 11173703 CC1=C(C(CCC1)(C)C)/C=C\C(=C\C=C\C(=C\CO)\C)\C CC1=C(C(CCC1)(C)C)/C=C\C(=C\C=C\C(=C\CO)\C)\C 0 MOL010276 itcm_i_43358 43359 PLR 95687 CC1=C(C(=NC=C1COP(=O)(O)O)C)O CC1=C(C(=NC=C1COP(=O)(O)O)C)O 1 MOL010277 itcm_i_43359 43360 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL 1548900 CC1=C(C2=C(CC[C@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C CC1=C(C2=C(CC[C@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1 MOL010278 itcm_i_43360 43361 ZINC03831331 7048755 CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 1 MOL010283 itcm_i_43361 43362 3,5-Dimethylcyclopentene 59039511 C[C@@H]1C[C@@H](C=C1)C C[C@@H]1C[C@@H](C=C1)C 0 MOL010288 itcm_i_43362 43363 3-Allylbenzothiazoliumbromide 3347407 C=CCN1CSC2=CC=CC=C21 C=CCN1CSC2=CC=CC=C21 1 MOL010289 itcm_i_43363 43364 3-benzofuranylmethanol 3666346 C1=CC=C2C(=C1)C(=CO2)CO C1=CC=C2C(=C1)C(=CO2)CO 2 MOL010291 itcm_i_43364 43365 4-Ethyloctane 54176650 CCCC[C@H](CC)CCC CCCC[C@H](CC)CCC 0 MOL010297 itcm_i_43365 43366 (2R)-4-methoxy-2,5-dimethylfuran-3-one 11815467 C[C@@H]1C(=O)C(=C(O1)C)OC C[C@@H]1C(=O)C(=C(O1)C)OC 0 MOL010298 itcm_i_43366 43367 dIDP 33599 CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C 1 MOL010300 itcm_i_43367 43368 1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol 449005 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC 0 MOL010302 itcm_i_43368 43369 (2E,4E)-5-chloro-4-methylhepta-2,4-diene 13673764 CC/C(=C(/C)\C=C\C)/Cl CC/C(=C(/C)\C=C\C)/Cl 0 MOL010303 itcm_i_43369 43370 (2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-2,6,10-trienoxy]- 21550518 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O 0 MOL010346 itcm_i_43370 43371 (2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-2-[(1E,5E,9Z)-11-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-( 21550516 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)CO)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)CO)O)O)O)O 0 MOL010350 itcm_i_43371 43372 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methyl-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12, 24721244 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](O[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C)O)O)O)O)O 0 MOL010359 itcm_i_43372 43373 Azetidinecarboxylic acid 11862171 C1C[NH2+][C@@H]1C(=O)[O-] C1C[NH2+][C@@H]1C(=O)[O-] 0 MOL010381 itcm_i_43373 43374 4-methyl-2-hexanone 38989048 CC[C@@H](C)CC(=O)C CC[C@@H](C)CC(=O)C 0 MOL010413 itcm_i_43374 43375 methyl pentadecanoic acid 54465023 CCCCCCCCCCCCC[C@H](C)C(=O)O CCCCCCCCCCCCC[C@H](C)C(=O)O 0 MOL010416 itcm_i_43375 43376 isoterihanine 6482370 C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)O)OC C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)O)OC 4 MOL010421 itcm_i_43376 43377 (10E,13E)-octadeca-10,13-dienoic acid 22457197 CCCC/C=C/C/C=C/CCCCCCCCC(=O)O CCCC/C=C/C/C=C/CCCCCCCCC(=O)O 0 MOL010424 itcm_i_43377 43378 18,19-dihydroxy-5alpha,10beta-neo-cleroda-diene-butenylhydroxyoate 15408737 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2CO)CO C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2CO)CO 0 MOL010429 itcm_i_43378 43379 epifriedelanol 12309540 C[C@H]1[C@H](CC[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O C[C@H]1[C@H](CC[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O 0 MOL010461 itcm_i_43379 43380 shionoside A_qt 12302318 CC1([C@H]2CC[C@H](C2)[C@H]1CO)C CC1([C@H]2CC[C@H](C2)[C@H]1CO)C 0 MOL010475 itcm_i_43380 43381 shionoside B 46881259 C[C@@H](/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@@H](/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 MOL010476 itcm_i_43381 43382 shionoside C_qt 12302323 CC1([C@@H]2CC[C@@H](C2)[C@@H]1CO)C CC1([C@@H]2CC[C@@H](C2)[C@@H]1CO)C 0 MOL010479 itcm_i_43382 43383 dehydeoacetic acid 1712264 CC1=CC(=O)[C@@H](C(=O)O1)C(=O)C CC1=CC(=O)[C@@H](C(=O)O1)C(=O)C 0 MOL010483 itcm_i_43383 43384 Resivit 440833 C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O 2 MOL010489 itcm_i_43384 43385 6-methoxy-2-[2-(3-methoxyphenyl)ethyl]chromone 5319468 COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC(=CC=C3)OC COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC(=CC=C3)OC 3 MOL010500 itcm_i_43385 43386 agarotetrol 70677591 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@H]([C@H]3O)O)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@H]([C@H]3O)O)O)O 2 MOL010502 itcm_i_43386 43387 (3aS,6aR,9aR,9bR)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one 477-43-0 11673075 C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C 0 SMIT00368 MOL010536 itcm_i_43387 43388 (1S,4R)-1,4-dimethyltetralin 12453628 C[C@@H]1CC[C@@H](C2=CC=CC=C12)C C[C@@H]1CC[C@@H](C2=CC=CC=C12)C 1 MOL010537 itcm_i_43388 43389 [(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (E)-2-methylbut-2-enoate 668078 C/C=C(\C)/C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C C/C=C(\C)/C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C 2 MOL010538 itcm_i_43389 43390 β-Bisabolene 13677920 CC(=CCCC(=C)C1=CC=CC=C1)C CC(=CCCC(=C)C1=CC=CC=C1)C 1 MOL010553 itcm_i_43390 43391 Carmine 14749 CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 MOL010565 itcm_i_43391 43392 seco-coccinic acid E 24896697 C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C 0 MOL010570 itcm_i_43392 43393 cephalin 57339246 C(COP(=O)([O-])OC[C@@H](COC=O)OC=O)[NH3+] C(COP(=O)([O-])OC[C@@H](COC=O)OC=O)[NH3+] 0 MOL010581 itcm_i_43393 43394 Formononetin 46881075 COC1=CC=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O COC1=CC=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O 2 MOL010586 itcm_i_43394 43395 (7S)-7-methyl-6,7-dihydro-5H-cyclopenta[b]pyrazine 6931359 C[C@H]1CCC2=NC=CN=C12 C[C@H]1CCC2=NC=CN=C12 1 MOL010591 itcm_i_43395 43396 (2S,3S)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one 11982428 COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O 3 SMIT14714 MOL010594 itcm_i_43396 43397 lilyl isobutyrate 36690114 CC(C)C(=O)O[C@](C)(CCC=C(C)C)C=C CC(C)C(=O)O[C@](C)(CCC=C(C)C)C=C 0 MOL010600 itcm_i_43397 43398 3,4-dimethylcyclopent-2-en-1-one 637895 C[C@@H]1CC(=O)C=C1C C[C@@H]1CC(=O)C=C1C 0 MOL010607 itcm_i_43398 43399 laminine 440121 C[N+](C)(C)CCCC[C@@H](C(=O)O)N C[N+](C)(C)CCCC[C@@H](C(=O)O)N 0 MOL010619 itcm_i_43399 43400 2,6-nodiel 636687 CC/C=C/CC/C=C/C=O CC/C=C/CC/C=C/C=O 0 MOL010624 itcm_i_43400 43401 Cluytyl ferulate 5315979 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC 1 MOL010640 itcm_i_43401 43402 (3R,6S)-3-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenthren-17-yl]-6-prop-1-en-2-yloxan-2-one 10950762 CC(=C)[C@@H]1CC[C@@H](C(=O)O1)[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O CC(=C)[C@@H]1CC[C@@H](C(=O)O1)[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O 0 MOL010649 itcm_i_43402 43403 7-tricosanol 25022235 CCCCCCCCCCCCCCCC[C@@H](CCCCCC)O CCCCCCCCCCCCCCCC[C@@H](CCCCCC)O 0 MOL010653 itcm_i_43403 43404 Tetradecanol 36690390 CCCC[C@@H](CC)CC[C@@H](CC(C)C)O CCCC[C@@H](CC)CC[C@@H](CC(C)C)O 0 MOL010664 itcm_i_43404 43405 ZINC02037591 6999854 CCC[C@@H](C=C)O CCC[C@@H](C=C)O 0 MOL010665 itcm_i_43405 43406 methyl (E)-hexadec-7-enoate 5364431 CCCCCCCC/C=C/CCCCCC(=O)OC CCCCCCCC/C=C/CCCCCC(=O)OC 0 MOL010671 itcm_i_43406 43407 icosa-8,11,14-trienoic acid methyl ester 5366854 CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC 0 MOL010672 itcm_i_43407 43408 3-methyl-5-ETHYLHEPTANE 59099756 CC[C@@H](C)CC(CC)CC CC[C@@H](C)CC(CC)CC 0 MOL010685 itcm_i_43408 43409 LEUCINOL 2724272 CC[C@H](C)CN CC[C@H](C)CN 0 MOL010687 itcm_i_43409 43410 ZINC01598471 6993004 CC[C@@H](C)[C@@H](C)O CC[C@@H](C)[C@@H](C)O 0 MOL010689 itcm_i_43410 43411 (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid 6852395 CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O 0 MOL010692 itcm_i_43411 43412 Hyaluronic acid_qt 50904881 CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O)CO)O CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O)CO)O 0 MOL010693 itcm_i_43412 43413 [(2S)-4-acetyloxybutan-2-yl] acetate 6994406 C[C@@H](CCOC(=O)C)OC(=O)C C[C@@H](CCOC(=O)C)OC(=O)C 0 MOL010695 itcm_i_43413 43414 Hex-2-enyl acetate 2733294 CCC/C=C/COC(=O)C CCC/C=C/COC(=O)C 0 MOL010696 itcm_i_43414 43415 ZINC02166569 7004908 CCC[C@H](C)C(=O)[C@H](C)CC CCC[C@H](C)C(=O)[C@H](C)CC 0 MOL010717 itcm_i_43415 43416 ()-Styrene glycol 643312 C1=CC=C(C=C1)[C@@H](CO)O C1=CC=C(C=C1)[C@@H](CO)O 1 MOL010723 itcm_i_43416 43417 germacrone 54121414 C[C@@H]1CC[C@@H](CC[C@H](C(=O)CC1)C)C(C)C C[C@@H]1CC[C@@H](CC[C@H](C(=O)CC1)C)C(C)C 0 MOL010729 itcm_i_43417 43418 lilyl formate 36690112 CC(=CCC[C@](C)(C=C)OC=O)C CC(=CCC[C@](C)(C=C)OC=O)C 0 MOL010733 itcm_i_43418 43419 557986_ALDRICH 2737541 CCCCCCCC[C@@H](C)O CCCCCCCC[C@@H](C)O 0 MOL010734 itcm_i_43419 43420 rugosin D_qt 12444662 C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=O)O C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=O)O 3 MOL010738 itcm_i_43420 43421 1,2,3-trimethylcyclohexane 6432164 C[C@@H]1CCC[C@@H](C1C)C C[C@@H]1CCC[C@@H](C1C)C 0 MOL010746 itcm_i_43421 43422 2-methyl-butanol-1-ol 53684422 CC[C@@H](C)C(O)O CC[C@@H](C)C(O)O 0 MOL010756 itcm_i_43422 43423 2-ethylidene-1,1-dimethyl-cyclopentane 21160395 C/C=C\1/CCCC1(C)C C/C=C\1/CCCC1(C)C 0 MOL010760 itcm_i_43423 43424 3,8-menthadiene 71386448 C[C@H]1CCC(=CC1)C(=C)C C[C@H]1CCC(=CC1)C(=C)C 0 MOL010762 itcm_i_43424 43425 3-methylhexa-2,4-diene 5367612 C/C=C/C(=C/C)/C C/C=C/C(=C/C)/C 0 MOL010763 itcm_i_43425 43426 1,3-p-Menthadien-7-al 526762 CC(C)C1=CC=C(CC1)C=O CC(C)C1=CC=C(CC1)C=O 0 MOL010773 itcm_i_43426 43427 [(2S)-6-methylhept-5-en-2-yl] acetate 11263749 C[C@@H](CCC=C(C)C)OC(=O)C C[C@@H](CCC=C(C)C)OC(=O)C 0 MOL010774 itcm_i_43427 43428 WLN: G1G 6344 C(Cl)Cl C(Cl)Cl 0 MOL010777 itcm_i_43428 43429 DS 6163 CCOS(=O)(=O)OCC CCOS(=O)(=O)OCC 0 MOL010779 itcm_i_43429 43430 [(1S,4S)-4-isopropyl-1-cyclohex-2-enyl]methanol 13747942 CC(C)[C@@H]1CC[C@@H](C=C1)CO CC(C)[C@@H]1CC[C@@H](C=C1)CO 0 MOL010793 itcm_i_43430 43431 Dehydroxylilool oxide A 6430803 C[C@@]1(CCCC(O1)(C)C)C=C C[C@@]1(CCCC(O1)(C)C)C=C 0 MOL010797 itcm_i_43431 43432 aristolochic acid A 46184319 COC1=CC=CC2=C3C(=C(C=C21)C(=O)O)C(=CC4=C3OCO4)C(=O)O COC1=CC=CC2=C3C(=C(C=C21)C(=O)O)C(=CC4=C3OCO4)C(=O)O 3 MOL010803 itcm_i_43432 43433 (Z)6,(Z)9-Pentadecadien-1-ol 5365570 CCCCC/C=C\C/C=C\CCCCCO CCCCC/C=C\C/C=C\CCCCCO 0 MOL010812 itcm_i_43433 43434 (3aS,5R,8aS,9aS)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one 546-43-0 6540817 C[C@@H]1CCC[C@@]2(C1=C[C@@H]3[C@H](C2)OC(=O)C3=C)C C[C@@H]1CCC[C@@]2(C1=C[C@@H]3[C@H](C2)OC(=O)C3=C)C 0 SMIT01261 MOL010818 itcm_i_43434 43435 4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]butan-2-one 12858404 CC1=CCCC([C@H]1CCC(=O)C)(C)C CC1=CCCC([C@H]1CCC(=O)C)(C)C 0 MOL010829 itcm_i_43435 43436 eudesma-5,11(13)-dien-8,12-olide 6326704 C[C@H]1CCC[C@@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C C[C@H]1CCC[C@@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C 0 MOL010833 itcm_i_43436 43437 spathulenol 13854252 C[C@@]1(CC[C@@H]2[C@@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O C[C@@]1(CC[C@@H]2[C@@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O 0 MOL010844 itcm_i_43437 43438 D-Prolin 6971012 C1C[C@@H]([NH2+]C1)C(=O)[O-] C1C[C@@H]([NH2+]C1)C(=O)[O-] 0 MOL010854 itcm_i_43438 43439 Delta-D 5283711 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C 0 MOL010861 itcm_i_43439 43440 α-tocopheryl quinone 15561184 CC1=C(C(=O)C(=C(C1=O)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C CC1=C(C(=O)C(=C(C1=O)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C 0 MOL010862 itcm_i_43440 43441 Cucurbitine 28405994 C1C[NH2+]C[C@]1(C(=O)[O-])N C1C[NH2+]C[C@]1(C(=O)[O-])N 0 MOL010878 itcm_i_43441 43442 Triglyzerid 5460048 C(C(COC=O)OC=O)OC=O C(C(COC=O)OC=O)OC=O 0 MOL010883 itcm_i_43442 43443 quisqualic acid 6971145 C([C@@H](C(=O)[O-])[NH3+])N1C(=O)NC(=O)O1 C([C@@H](C(=O)[O-])[NH3+])N1C(=O)NC(=O)O1 1 MOL010892 itcm_i_43443 43444 dodeca-1,4-dien-3-one 5971051 CCCCCCC/C=C/C(=O)C=C CCCCCCC/C=C/C(=O)C=C 0 MOL010909 itcm_i_43444 43445 2-Hydroxy-hexadecanoic acid 12575964 CCCCCCCCCCCCCC[C@@H](C(=O)O)O CCCCCCCCCCCCCC[C@@H](C(=O)O)O 0 MOL010926 itcm_i_43445 43446 Ardisinol I 5319846 CCCC/C=C/CCCCCCCC1=CC(=C(C(=C1)O)C)O CCCC/C=C/CCCCCCCC1=CC(=C(C(=C1)O)C)O 1 MOL010940 itcm_i_43446 43447 Ardisinol II 5319856 CCCC/C=C/CCCCCCCC1=CC(=CC(=C1)O)O CCCC/C=C/CCCCCCCC1=CC(=CC(=C1)O)O 1 MOL010941 itcm_i_43447 43448 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromone 11444588 C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 MOL010963 itcm_i_43448 43449 Quercitrin-2'-gallate 5320864 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O 4 MOL010972 itcm_i_43449 43450 2-methyl-5-(1-methylethylidene)-cyclo-hexanone 14440745 C[C@H]1CCC(=C(C)C)CC1=O C[C@H]1CCC(=C(C)C)CC1=O 0 MOL010988 itcm_i_43450 43451 (E)-3,4-dimethylhex-3-en-2-one 5363236 CC/C(=C(\C)/C(=O)C)/C CC/C(=C(\C)/C(=O)C)/C 0 MOL010993 itcm_i_43451 43452 2-isopropyl-3-methyl-1-cyclohex-2-enone 10103344 CC1=C(C(=O)CCC1)C(C)C CC1=C(C(=O)CCC1)C(C)C 0 MOL010999 itcm_i_43452 43453 (E)-5-methyloct-5-en-1-ol 6536854 CC/C=C(\C)/CCCCO CC/C=C(\C)/CCCCO 0 MOL011004 itcm_i_43453 43454 8-oxabicyclo[5.1.0]octane 642973 C1CC[C@@H]2[C@@H](O2)CC1 C1CC[C@@H]2[C@@H](O2)CC1 0 MOL011008 itcm_i_43454 43455 1(2H)-phthalenone,3,4,4a,5,8,8a-hexahydro-8a-methyl-,trans- 12512776 C[C@]12CC=CC[C@H]1CCCC2=O C[C@]12CC=CC[C@H]1CCCC2=O 0 MOL011028 itcm_i_43455 43456 4-Nitrophenyl α-D-mannopyranoside 449023 C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 MOL011046 itcm_i_43456 43457 heneicosadienoic acid 21158985 CCCCCCCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCCCCCCC/C=C/C=C/C(=O)O 0 MOL011063 itcm_i_43457 43458 methyl (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 6431041 COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)OC COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)OC 1 MOL011077 itcm_i_43458 43459 3',7-dihydroxy-4'-methoxy-isoflavone 46881076 COC1=C(C=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)O COC1=C(C=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)O 2 MOL011078 itcm_i_43459 43460 2-methoxy-3-phenyl-chromone 20111922 COC1=C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3 COC1=C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3 3 MOL011083 itcm_i_43460 43461 trioleic glyceride 56604910 CCCCCCCCCCCCC(=O)OC[C@@H](CO)O CCCCCCCCCCCCC(=O)OC[C@@H](CO)O 0 MOL011085 itcm_i_43461 43462 Kaempferol 3-O-.beta.-D-glucopyranoside 5481218 C1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O C1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O 3 MOL011118 itcm_i_43462 43463 alpha-D-Arabinofuranosyladenine 96368 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N 2 MOL011145 itcm_i_43463 43464 cetylic acid 14888858 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCC 0 MOL011154 itcm_i_43464 43465 epoxyganoderiol B 14015437 C[C@H](CC[C@H]1[C@](O1)(C)CO)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C C[C@H](CC[C@H]1[C@](O1)(C)CO)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C 0 MOL011157 itcm_i_43465 43466 ergosta-4,7,22-trien-3,6-dione 11177299 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=CC(=O)CC[C@]34C)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=CC(=O)CC[C@]34C)C 0 MOL011160 itcm_i_43466 43467 (E,4S,6R)-4-hydroxy-2-methyl-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenthren-17-yl]hept-2-enoic acid 10721020 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C 0 MOL011192 itcm_i_43467 43468 (E,5S,6S)-5-acetoxy-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenthren-17-yl]-2-methylhept-2-enoic acid 21637705 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C 0 MOL011215 itcm_i_43468 43469 ganoderiol E 15602281 C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 MOL011234 itcm_i_43469 43470 ganosporelactone B 132113 C[C@@H]1C[C@@]2(C[C@H](C(=O)OCC3([C@H](CC[C@]4(C3C[C@H](C5=C4C(=O)[C@H]([C@@]6(C1[C@@H]2C(=O)[C@@]56C)C)O)O)C)O)C)C)O C[C@@H]1C[C@@]2(C[C@H](C(=O)OCC3([C@H](CC[C@]4(C3C[C@H](C5=C4C(=O)[C@H]([C@@]6(C1[C@@H]2C(=O)[C@@]56C)C)O)O)C)O)C)C)O 0 MOL011258 itcm_i_43470 43471 Isobazzanene 15923394 CC1=CC[C@@](CC1)(C)C2=CCCC2(C)C CC1=CC[C@@](CC1)(C)C2=CCCC2(C)C 0 MOL011261 itcm_i_43471 43472 methyl ganoderate A 49865664 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 MOL011295 itcm_i_43472 43473 methyl ganoderate B 71459521 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 MOL011296 itcm_i_43473 43474 γ-butyrobetaine 134 C[N+](C)(C)CCCC(=O)O C[N+](C)(C)CCCC(=O)O 0 MOL011311 itcm_i_43474 43475 5-methylol-3H-furan-2-one 14639470 C1C=C(OC1=O)CO C1C=C(OC1=O)CO 0 MOL011318 itcm_i_43475 43476 Isoindigo 5318575 C1=CC=C2C(=C1)/C(=C\3/C4=CC=CC=C4NC3=O)/C(=O)N2 C1=CC=C2C(=C1)/C(=C\3/C4=CC=CC=C4NC3=O)/C(=O)N2 2 MOL011335 itcm_i_43476 43477 Polymethylglutamate 6998933 COC(=O)CC[C@@H](C(=O)[O-])[NH3+] COC(=O)CC[C@@H](C(=O)[O-])[NH3+] 0 MOL011345 itcm_i_43477 43478 4-hydroxy-2-β-D-glucopyranosyl oxypheylacetonitrile_qt 14970422 C1=CC(=C(C=C1O)O)CC#N C1=CC(=C(C=C1O)O)CC#N 1 MOL011353 itcm_i_43478 43479 butyl-β-D-mannopyranoside 67412812 CCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 MOL011364 itcm_i_43479 43480 n-butyl-α-D-fructopyranoside 70499994 CCCCO[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO CCCCO[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO 0 MOL011375 itcm_i_43480 43481 3-Furfuryl 2-pyrrolecarboxylate 71307283 CC1=C(C=CO1)OC(=O)C2=CC=CN2 CC1=C(C=CO1)OC(=O)C2=CC=CN2 2 MOL011383 itcm_i_43481 43482 7-Deacetylcadensene 6325023 C/C/1=C(\[C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)/OC(=O)C C/C/1=C(\[C@@H](C2=C([C@H](C[C@H](C2(C)C)[C@H](/C=C(/[C@H](C[C@@H]1O)O)\CO)OC(=O)C)OC(=O)C)C)OC(=O)C)/OC(=O)C 0 MOL011386 itcm_i_43482 43483 3-epioleanolic acid 7061302 C[C@]12CC[C@H](C([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O C[C@]12CC[C@H](C([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 MOL011390 itcm_i_43483 43484 galacturonic acid 46173899 C(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O C(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O 0 MOL011392 itcm_i_43484 43485 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymet 21672570 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C 0 MOL011395 itcm_i_43485 43486 ginsenoside- Rg1_qt 44583955 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C 0 MOL011402 itcm_i_43486 43487 (3S,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol 10467801 CCCCCCC[C@@H](/C=C/C#CC#C[C@H](C=C)O)O CCCCCCC[C@@H](/C=C/C#CC#C[C@H](C=C)O)O 0 MOL011413 itcm_i_43487 43488 lecithin 160339 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 0 MOL011415 itcm_i_43488 43489 lysolecithin 5313979 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)O 0 MOL011418 itcm_i_43489 43490 malonyl ginsenoside Rd 12309018 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C 0 MOL011419 itcm_i_43490 43491 paxytriol 46184189 CCCCCCC[C@@H]([C@H](CC#CC#C[C@H](C=C)O)O)O CCCCCCC[C@@H]([C@H](CC#CC#C[C@H](C=C)O)O)O 0 MOL011426 itcm_i_43491 43492 phosphatidylinositol 16738692 C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC=O)OC=O C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC=O)OC=O 0 MOL011430 itcm_i_43492 43493 (1R,3R,5R)-6,6-dimethyl-2-methylene-3-norpinol 10931630 CC1([C@@H]2C[C@H]1C(=C)[C@@H](C2)O)C CC1([C@@H]2C[C@H]1C(=C)[C@@H](C2)O)C 0 SMIT17229 MOL011432 itcm_i_43493 43494 pseudoginsenoside RT5_qt 15886258 C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C 0 MOL011438 itcm_i_43494 43495 3-phenylhexane 12411130 CCC[C@H](CC)C1=CC=CC=C1 CCC[C@H](CC)C1=CC=CC=C1 1 MOL011462 itcm_i_43495 43496 Anisodamine 929216 CN1[C@@H]2C[C@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3 CN1[C@@H]2C[C@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3 1 MOL011478 itcm_i_43496 43497 Cuscohygrine 6552019 CN1CCC[C@H]1CC(=O)C[C@@H]2CCCN2C CN1CCC[C@H]1CC(=O)C[C@@H]2CCCN2C 0 MOL011479 itcm_i_43497 43498 Datumetine 12451106 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=C(C=C3)OC CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=C(C=C3)OC 1 MOL011491 itcm_i_43498 43499 hypaconitine 23337 CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(CCC6OC)COC)C)OC CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(CCC6OC)COC)C)OC 1 MOL011520 itcm_i_43499 43500 methyl (2S)-3-hydroxy-2-phenylpropanoate 11008522 COC(=O)[C@H](CO)C1=CC=CC=C1 COC(=O)[C@H](CO)C1=CC=CC=C1 1 MOL011524 itcm_i_43500 43501 Norhyoscyamine 12442861 C1C[C@H]2CC(C[C@@H]1N2)OC(=O)[C@H](CO)C3=CC=CC=C3 C1C[C@H]2CC(C[C@@H]1N2)OC(=O)[C@H](CO)C3=CC=CC=C3 1 MOL011525 itcm_i_43501 43502 phenylpropyl acetate 66598934 CC(=O)CCCC1=CC=C(C=C1)O CC(=O)CCCC1=CC=C(C=C1)O 1 MOL011527 itcm_i_43502 43503 troPane-3α 13855894 CN1[C@@H]2C[C@H](C[C@H]1[C@@H](C2)O)O CN1[C@@H]2C[C@H](C[C@H]1[C@@H](C2)O)O 0 MOL011533 itcm_i_43503 43504 HBR 439314 C[C@H](C(=O)C)O C[C@H](C(=O)C)O 0 MOL011564 itcm_i_43504 43505 methyl 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoate 15591293 CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)OC CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)OC 0 MOL011571 itcm_i_43505 43506 Ethylheptenone 5363290 CC/C(=C/CCC(=O)C)/C CC/C(=C/CCC(=O)C)/C 0 MOL011574 itcm_i_43506 43507 1-PHENYL-ETHANOL 637516 C[C@H](C1=CC=CC=C1)O C[C@H](C1=CC=CC=C1)O 1 MOL011576 itcm_i_43507 43508 (2R,8aS)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene 22211686 C[C@@H]1CC=C2[C@@](O1)(C=CCC2(C)C)C C[C@@H]1CC=C2[C@@](O1)(C=CCC2(C)C)C 0 MOL011582 itcm_i_43508 43509 (2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol 13831064 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 MOL011584 itcm_i_43509 43510 Allo-L-isoleucine 6950182 CC[C@@H](C)[C@@H](C(=O)[O-])[NH3+] CC[C@@H](C)[C@@H](C(=O)[O-])[NH3+] 0 MOL011595 itcm_i_43510 43511 (E)-4-[(1R,5R)-2,5,6,6-tetramethyl-1-cyclohex-2-enyl]but-3-en-2-one 10219918 C[C@@H]1CC=C([C@H](C1(C)C)/C=C/C(=O)C)C C[C@@H]1CC=C([C@H](C1(C)C)/C=C/C(=O)C)C 0 MOL011606 itcm_i_43511 43512 STOCK1N-71497 17572160 CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C 0 MOL011644 itcm_i_43512 43513 2-Tetradecanol 25113578 CCCCCCCCCCCC[C@@H](C)O CCCCCCCCCCCC[C@@H](C)O 0 MOL011657 itcm_i_43513 43514 3-Acetonylcyclopentanone 59079064 CC(=O)C[C@H]1CCC(=O)C1 CC(=O)C[C@H]1CCC(=O)C1 0 MOL011659 itcm_i_43514 43515 3-Pentanol,2,3-dimethyl- 38988826 CC[C@](C)(C(C)C)O CC[C@](C)(C(C)C)O 0 MOL011661 itcm_i_43515 43516 (2R)-2-amino-3-(4-aminophenyl)propionic acid 7135682 C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])N C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])N 1 MOL011662 itcm_i_43516 43517 7,11-Hexadecadiel 13532956 CCCC/C=C\CC/C=C\CCCCCC=O CCCC/C=C\CC/C=C\CCCCCC=O 0 MOL011664 itcm_i_43517 43518 Acetone (4-hydroxy-6-methyl-2-pyrimidinyl)hydrazone 253221 CC1=CC(=O)N=C(N1)NN=C(C)C CC1=CC(=O)N=C(N1)NN=C(C)C 1 MOL011666 itcm_i_43518 43519 Citronellyl isobutyrate 37888402 C[C@@H](CCC=C(C)C)CCOC(=O)C(C)C C[C@@H](CCC=C(C)C)CCOC(=O)C(C)C 0 MOL011668 itcm_i_43519 43520 (3S,8S,9S,10R,13R,14S,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenthren-3-ol 6916037 CC[C@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 MOL011678 itcm_i_43520 43521 (3Z)-3-(2-amino-4,6-dioxo-5,8-dihydro-1H-pteridin-7-ylidene)-2-oxopropanoic acid 6437642 C(=C\1/C(=O)NC2=C(N1)NC(=NC2=O)N)\C(=O)C(=O)O C(=C\1/C(=O)NC2=C(N1)NC(=NC2=O)N)\C(=O)C(=O)O 1 SMIT02186 MOL011684 itcm_i_43521 43522 Rachrome 4 10729 C1=NC2=C(NC1=O)NC(=NC2=O)N C1=NC2=C(NC1=O)NC(=NC2=O)N 2 MOL011685 itcm_i_43522 43523 [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate 16196971 CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)O CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)O 1 MOL011716 itcm_i_43523 43524 anomalin 6859585 C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C 2 MOL011732 itcm_i_43524 43525 luteolin-7-monoglucoside 13093776 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 MOL011762 itcm_i_43525 43526 7Z,10Z,13Z-hexadecatrienoic acid 21158969 CCCCCCCCC/C=C\C=C\C=C\C(=O)O CCCCCCCCC/C=C\C=C\C=C\C(=O)O 0 MOL011768 itcm_i_43526 43527 undeca-1,4-diene 5358328 CCCCCC/C=C/CC=C CCCCCC/C=C/CC=C 0 MOL011775 itcm_i_43527 43528 senkyunolide B 68776935 CCC/C=C/1\C2=C(C=CC=C2O)C(=O)O1 CCC/C=C/1\C2=C(C=CC=C2O)C(=O)O1 1 MOL011784 itcm_i_43528 43529 sissotrin 25200563 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 MOL011796 itcm_i_43529 43530 (5S)-3,5-dimethylcyclohex-2-en-1-one 642465 C[C@H]1CC(=CC(=O)C1)C C[C@H]1CC(=CC(=O)C1)C 0 MOL011838 itcm_i_43530 43531 (1R,2R,3S)-3-methylcyclopentane-1,2-diol 11893928 C[C@H]1CC[C@H]([C@@H]1O)O C[C@H]1CC[C@H]([C@@H]1O)O 0 MOL011839 itcm_i_43531 43532 (R)-()-3-Methylcyclopentanone 637894 C[C@@H]1CCC(=O)C1 C[C@@H]1CCC(=O)C1 0 MOL011842 itcm_i_43532 43533 Menthyl acetate, dl- 62335 C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C 0 MOL011846 itcm_i_43533 43534 (1S,4aS,8aR)-1-methyldecalin-2-one 21122297 C[C@H]1[C@@H]2CCCC[C@H]2CCC1=O C[C@H]1[C@@H]2CCCC[C@H]2CCC1=O 0 MOL011862 itcm_i_43534 43535 2-Octenyl acetate 5463875 CCCCC/C=C/COC(=O)C CCCCC/C=C/COC(=O)C 0 MOL011864 itcm_i_43535 43536 (1S,2S,5S)-2,5-dimethylcyclohexan-1-ol 10920530 C[C@H]1CC[C@@H]([C@H](C1)O)C C[C@H]1CC[C@@H]([C@H](C1)O)C 0 MOL011883 itcm_i_43536 43537 3,7-Dimethyloct-1,5,7-trien-3-ol 40510009 CC(=C)/C=C/C[C@](C)(C=C)O CC(=C)/C=C/C[C@](C)(C=C)O 0 MOL011884 itcm_i_43537 43538 cadinol 12302226 CC1=C[C@@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C CC1=C[C@@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C 0 MOL011898 itcm_i_43538 43539 (5R)-2-methyl-5-(2-oxoethyl)cyclopentene-1-carbaldehyde 11105549 CC1=C([C@H](CC1)CC=O)C=O CC1=C([C@H](CC1)CC=O)C=O 0 MOL011924 itcm_i_43539 43540 (2S)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 10740654 CC1=C(C=C2CC[C@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O CC1=C(C=C2CC[C@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O 1 MOL011941 itcm_i_43540 43541 m-methoxycinmic acid 12185542 COC1=CC=CC(=C1)/C=C\C(=O)O COC1=CC=CC(=C1)/C=C\C(=O)O 1 MOL011958 itcm_i_43541 43542 Bergaptol-O-β-D-glucopyranoside 14704101 C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 3 MOL011964 itcm_i_43542 43543 (Z)-9-Pentadecenoic acid 6365140 CCCCC/C=C/CCCCCCCC(=O)O CCCCC/C=C/CCCCCCCC(=O)O 0 MOL012090 itcm_i_43543 43544 calacorene 71353669 CC1=CC[C@@H](C2=C1C=CC(=C2)C)C(C)C CC1=CC[C@@H](C2=C1C=CC(=C2)C)C(C)C 1 MOL012094 itcm_i_43544 43545 delta-selinene 12308846 CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C 0 MOL012107 itcm_i_43545 43546 stearyl ferulate 42642713 CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)OC)O CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)OC)O 1 MOL012109 itcm_i_43546 43547 tricyclene 14744268 C[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C C[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 0 MOL012110 itcm_i_43547 43548 (2S,3S)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran 21722968 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC 2 MOL012115 itcm_i_43548 43549 5-[(1R,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole 11210905 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC 2 MOL012129 itcm_i_43549 43550 isodihydrofutoquinol b 25774968 C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@]3(C=C(C(=O)C=C3OC)CC=C)OC C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@]3(C=C(C(=O)C=C3OC)CC=C)OC 1 MOL012132 itcm_i_43550 43551 licarin b 52316243 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4 C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4 2 MOL012135 itcm_i_43551 43552 Estriol 40488277 C[C@]12CC[C@H]3[C@H]([C@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O C[C@]12CC[C@H]3[C@H]([C@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O 1 MOL012142 itcm_i_43552 43553 3-methyl-2,3-dihydro-furan 12218405 C[C@H]1COC=C1 C[C@H]1COC=C1 0 MOL012149 itcm_i_43553 43554 cis-Dihydrocarvone 443167 C[C@H]1CC[C@H](CC1=O)C(=C)C C[C@H]1CC[C@H](CC1=O)C(=C)C 0 MOL012150 itcm_i_43554 43555 cis-lilool,oxide 12978150 CC1([C@@H](CC[C@@H](O1)C=C)O)C CC1([C@@H](CC[C@@H](O1)C=C)O)C 0 MOL012151 itcm_i_43555 43556 aristolene 22212148 C[C@@H]1CC=C[C@H]2[C@]1([C@H]3[C@H](C3(C)C)CC2)C C[C@@H]1CC=C[C@H]2[C@]1([C@H]3[C@H](C3(C)C)CC2)C 0 MOL012168 itcm_i_43556 43557 norlobelanine 36689182 C1C[C@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 C1C[C@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 2 MOL012216 itcm_i_43557 43558 3-Methyl-6-(1-methylethyl)-cyclohexene 12504268 C[C@H]1CC[C@@H](C=C1)C(C)C C[C@H]1CC[C@@H](C=C1)C(C)C 0 MOL012241 itcm_i_43558 43559 (6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one 642876 C[C@@H]1CCC2=C(C(=O)O[C@H]2C1)C C[C@@H]1CCC2=C(C(=O)O[C@H]2C1)C 0 MOL012244 itcm_i_43559 43560 5,7,4'-trihydroxy-6-methoxyflavanone 26213330 COC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=C(C=C3)O)O COC1=C(C2=C(C=C1O)O[C@H](CC2=O)C3=CC=C(C=C3)O)O 2 MOL012245 itcm_i_43560 43561 2,4-Dimethylhexane 56983219 CC[C@@H](C)CC(C)C CC[C@@H](C)CC(C)C 0 MOL012307 itcm_i_43561 43562 (4aR)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-phthalen-2-one 21717982 C[C@]12CCCC=C1C(C(=O)CC2)(C)C C[C@]12CCCC=C1C(C(=O)CC2)(C)C 0 MOL012309 itcm_i_43562 43563 3-methylhex-2-ene 5352660 CCC/C(=C/C)/C CCC/C(=C/C)/C 0 MOL012313 itcm_i_43563 43564 guaiacyl glycerol 12310250 COC1=C(C=CC(=C1)[C@@H]([C@@H](CO)O)O)O COC1=C(C=CC(=C1)[C@@H]([C@@H](CO)O)O)O 1 MOL012319 itcm_i_43564 43565 3-Cyclohexen-1-methanol 12299190 C1C[C@H](CC=C1)CO C1C[C@H](CC=C1)CO 0 MOL012359 itcm_i_43565 43566 Elemol 69648000 CC(=C)[C@H]1C[C@H](CC[C@@]1(C)C=C)C(C)(C)O CC(=C)[C@H]1C[C@H](CC[C@@]1(C)C=C)C(C)(C)O 0 MOL012364 itcm_i_43566 43567 nodec-10-enoic acid 5312512 CCCCCCCC/C=C/CCCCCCCCC(=O)O CCCCCCCC/C=C/CCCCCCCCC(=O)O 0 MOL012366 itcm_i_43567 43568 santoli triene 12315283 CC(=C[C@@H](C=C)C(=C)C)C CC(=C[C@@H](C=C)C(=C)C)C 0 MOL012447 itcm_i_43568 43569 geniposide 29927668 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO 0 MOL012516 itcm_i_43569 43570 β-ecdysterone 27545171 C[C@@]12CC[C@H]3C(=CC(=O)[C@H]4[C@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@@]12CC[C@H]3C(=CC(=O)[C@H]4[C@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O 0 MOL012542 itcm_i_43570 43571 (2R)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one 10507459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C4C(=C(C=C3O)O)C(=O)C[C@@H](O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C4C(=C(C=C3O)O)C(=O)C[C@@H](O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O 2 MOL012543 itcm_i_43571 43572 (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chroman-4-one 23514988 C1[C@@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 MOL012544 itcm_i_43572 43573 (2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one 10603320 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C4C(=C(C=C3O)O)C(=O)C[C@H](O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C4C(=C(C=C3O)O)C(=O)C[C@H](O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O 2 MOL012545 itcm_i_43573 43574 (4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[6,5-h]chromen-2-one 21676382 C1[C@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O C1[C@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O 3 MOL012581 itcm_i_43574 43575 Farnesyl acetate 1551481 CC(=CCC/C(=C\CC/C(=C/COC(=O)C)/C)/C)C CC(=CCC/C(=C\CC/C(=C/COC(=O)C)/C)/C)C 0 MOL012589 itcm_i_43575 43576 BIHEPTADIENECARBOXYLIC ACID 6433689 CC/C=C/C=C/C(=O)O CC/C=C/C=C/C(=O)O 0 MOL012592 itcm_i_43576 43577 cis-nerolidol 12227246 CC(=CCC/C(=C\CC[C@](C)(C=C)O)/C)C CC(=CCC/C(=C\CC[C@](C)(C=C)O)/C)C 0 MOL012609 itcm_i_43577 43578 515-69-5 1201551 CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O 0 MOL012622 itcm_i_43578 43579 caryophellene 5498518 C/C/1=C/CCC(=C)[C@H]2CC([C@H]2CC1)(C)C C/C/1=C/CCC(=C)[C@H]2CC([C@H]2CC1)(C)C 0 MOL012644 itcm_i_43579 43580 protopaxadiol 71463826 CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C 0 MOL012676 itcm_i_43580 43581 moracin O 42603436 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O 3 MOL012719 itcm_i_43581 43582 ZINC05063142 11906485 CC1=CC[C@@H]2[C@@]([C@@H]1CO)(CCCC2(C)C)C CC1=CC[C@@H]2[C@@]([C@@H]1CO)(CCCC2(C)C)C 0 MOL012766 itcm_i_43582 43583 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanone 38988368 CC1=CCCC([C@@H]1CCC(=O)C)(C)C CC1=CCCC([C@@H]1CCC(=O)C)(C)C 0 MOL012774 itcm_i_43583 43584 Isohyperoside 10813969 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O 3 MOL012782 itcm_i_43584 43585 [(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 16401286 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O 1 MOL012809 itcm_i_43585 43586 [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 515384 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N 2 MOL012810 itcm_i_43586 43587 9-(beta-D-Xylofuranosyl)guanine delta-5'-monophosphate 6452088 C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N 2 MOL012818 itcm_i_43587 43588 5'-Uridylic acid 45109815 C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O 1 MOL012820 itcm_i_43588 43589 isocardopatine 14825795 C1C[C@@H]([C@H]1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 C1C[C@@H]([C@H]1C#CC2=CC=C(S2)C3=CC=CS3)C#CC4=CC=C(S4)C5=CC=CS5 4 MOL012842 itcm_i_43589 43590 (4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dienyl]-1-methylcyclohexene 13252683 CC1=CC[C@@H](CC1)/C(=C\CC=C(C)C)/C CC1=CC[C@@H](CC1)/C(=C\CC=C(C)C)/C 0 MOL012844 itcm_i_43590 43591 Isopropyl ethyl ether 13843578 C[C@H](C(C)C)O[C@H](C)C(C)C C[C@H](C(C)C)O[C@H](C)C(C)C 0 MOL012850 itcm_i_43591 43592 (3R)-2,2-dimethyl-3-propyloxirane 21720138 CCC[C@@H]1C(O1)(C)C CCC[C@@H]1C(O1)(C)C 0 MOL012873 itcm_i_43592 43593 (1S,2S)-2-ethylcyclohexan-1-ol 6994303 CC[C@H]1CCCC[C@@H]1O CC[C@H]1CCCC[C@@H]1O 0 MOL012875 itcm_i_43593 43594 2-hexyl-cyclopropaneoctanoic acid methyl ester 14325746 CCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC CCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC 0 MOL012876 itcm_i_43594 43595 ()-Isopulegol 1268090 C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C 0 MOL012880 itcm_i_43595 43596 butyrospermol 12302190 C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 MOL012884 itcm_i_43596 43597 methyl hept-2-enoate 5368087 CCCC/C=C/C(=O)OC CCCC/C=C/C(=O)OC 0 MOL012892 itcm_i_43597 43598 D-Homoproline 6931662 C1CC[NH2+][C@H](C1)C(=O)[O-] C1CC[NH2+][C@H](C1)C(=O)[O-] 0 MOL012901 itcm_i_43598 43599 (5R)-5-(benzyl)hydantoin 703702 C1=CC=C(C=C1)C[C@@H]2C(=O)NC(=O)N2 C1=CC=C(C=C1)C[C@@H]2C(=O)NC(=O)N2 1 MOL012924 itcm_i_43599 43600 (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 10537120 CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O)O)(C)C CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O)O)(C)C 0 MOL012949 itcm_i_43600 43601 PCG 24316 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O 2 MOL012951 itcm_i_43601 43602 Daechualkaloid A 5316289 C1CC(=O)C2=C1COCN2 C1CC(=O)C2=C1COCN2 0 MOL012952 itcm_i_43602 43603 18658-41-8 6450252 CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C 1 MOL012956 itcm_i_43603 43604 ZINC02034403 6999774 CC[C@@H](C=C)O CC[C@@H](C=C)O 0 MOL013036 itcm_i_43604 43605 N,N-Dimethyl-L-phenylalanine 40475207 C[NH+](C)[C@@H](CC1=CC=CC=C1)C(=O)[O-] C[NH+](C)[C@@H](CC1=CC=CC=C1)C(=O)[O-] 1 MOL013044 itcm_i_43605 43606 Rubroflavin 6509861 CSC\1=CC(=O)C=C(/C1=N\NC(=O)N)[S@@](=O)C CSC\1=CC(=O)C=C(/C1=N\NC(=O)N)[S@@](=O)C 0 MOL013055 itcm_i_43606 43607 COLLIDINE 15100 CC1=C(N=C(C=C1)C)C CC1=C(N=C(C=C1)C)C 1 MOL013057 itcm_i_43607 43608 7,10-Octadecadienoic acid 46190394 CCCCCCC/C=C/C/C=C/CCCCCC(=O)O CCCCCCC/C=C/C/C=C/CCCCCC(=O)O 0 MOL013060 itcm_i_43608 43609 chrysin-7-O-glucuronide 15558426 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 MOL013066 itcm_i_43609 43610 Scutellarein-7-rutinoside 5321203 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O 3 MOL013071 itcm_i_43610 43611 praeruptorin D 25717255 C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C 2 MOL013080 itcm_i_43611 43612 Peucedanocoumarin II 5320509 C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C 2 MOL013087 itcm_i_43612 43613 (2S)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one 21733113 CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 MOL013100 itcm_i_43613 43614 rutarin_qt 44146779 CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O 2 MOL013101 itcm_i_43614 43615 ADI 446575 C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N 2 MOL013104 itcm_i_43615 43616 1-methyl-1H-indene 12337159 C[C@H]1C=CC2=CC=CC=C12 C[C@H]1C=CC2=CC=CC=C12 1 MOL013130 itcm_i_43616 43617 Methyl (6E,9E)-6,9-octadecadienoate 5365662 CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC 0 MOL013144 itcm_i_43617 43618 (2S)-2-amyl-2-methyl-oxirane 11062413 CCCCC[C@]1(CO1)C CCCCC[C@]1(CO1)C 0 MOL013150 itcm_i_43618 43619 [(2R)-2-[[[(2R)-2-(benzoylamino)-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate 22524484 CC(=O)OC[C@H](CC1=CC=CC=C1)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 MOL013156 itcm_i_43619 43620 betonicine 164643 C[N+]1(C[C@@H](C[C@H]1C(=O)O)O)C C[N+]1(C[C@@H](C[C@H]1C(=O)O)O)C 0 MOL013157 itcm_i_43620 43621 Mulberrin 5319924 CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C 3 MOL013170 itcm_i_43621 43622 zeylenol 51693478 C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)O C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)O 2 MOL013200 itcm_i_43622 43623 3-O-Feruloylquinic acid 25175592 COC1=C(C=CC(=C1)/C=C\C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O COC1=C(C=CC(=C1)/C=C\C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O 1 MOL013202 itcm_i_43623 43624 Cubenol 12304222 C[C@@H]1CC[C@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C C[C@@H]1CC[C@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C 0 MOL013232 itcm_i_43624 43625 [(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate 23255879 CC(=CCC[C@]1([C@@H](O1)COC(=O)C)C)C CC(=CCC[C@]1([C@@H](O1)COC(=O)C)C)C 0 MOL013241 itcm_i_43625 43626 5,2',5'-Trihydroxy-6,7,8-trimethoxyflavone 5322092 COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=CC(=C3)O)O)O)OC)OC COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=CC(=C3)O)O)O)OC)OC 3 MOL013253 itcm_i_43626 43627 2,3-dehydro-1,8-cineole 11564505 C[C@]12CC[C@H](C=C1)C(O2)(C)C C[C@]12CC[C@H](C=C1)C(O2)(C)C 0 MOL013260 itcm_i_43627 43628 1,2-Cyclohexanediol,1-methyl-4-(1-methylethyl) 24862667 CC(C)[C@@H]1CC[C@]([C@@H](C1)O)(C)O CC(C)[C@@H]1CC[C@]([C@@H](C1)O)(C)O 0 MOL013265 itcm_i_43628 43629 (E)-4-[(1R)-2,2-dimethyl-6-methylenecyclohexyl]but-3-en-2-one 11389922 CC(=O)/C=C/[C@H]1C(=C)CCCC1(C)C CC(=O)/C=C/[C@H]1C(=C)CCCC1(C)C 0 MOL013267 itcm_i_43629 43630 CLOVENE 10102 C[C@@]12CCC[C@]3(C1)C=CC([C@@H]3CC2)(C)C C[C@@]12CCC[C@]3(C1)C=CC([C@@H]3CC2)(C)C 0 MOL013269 itcm_i_43630 43631 8-azabicyclo[5.1.0]octane 39429422 C1CC[C@@H]2[C@@H](N2)CC1 C1CC[C@@H]2[C@@H](N2)CC1 0 MOL013299 itcm_i_43631 43632 Flavanone, 3,3',4',7-tetrahydroxy- (VAN) (8CI) 72282 C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 2 MOL013300 itcm_i_43632 43633 2,6-dimethoxy-4-prop-1-enylphenol 5352905 C/C=C/C1=CC(=C(C(=C1)OC)O)OC C/C=C/C1=CC(=C(C(=C1)OC)O)OC 1 MOL013311 itcm_i_43633 43634 Sulfanilsaeure 5232424 C1=CC(=CC=C1[NH3+])S(=O)(=O)[O-] C1=CC(=CC=C1[NH3+])S(=O)(=O)[O-] 1 MOL013313 itcm_i_43634 43635 kainic acid 44338126 CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC(=O)O)C(=O)[O-] CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC(=O)O)C(=O)[O-] 0 MOL013326 itcm_i_43635 43636 glechomanolide 44593362 C/C/1=C\CC2=C(C(=O)O[C@H]2C/C(=C/CC1)/C)C C/C/1=C\CC2=C(C(=O)O[C@H]2C/C(=C/CC1)/C)C 0 MOL013335 itcm_i_43636 43637 Hexa-2,4-diene 638071 C/C=C/C=C/C C/C=C/C=C/C 0 MOL013361 itcm_i_43637 43638 Hystl 62695 C/C=C/C C/C=C/C 0 MOL013362 itcm_i_43638 43639 Methyl butyrate 12180 CCCC(=O)OC CCCC(=O)OC 0 MOL013372 itcm_i_43639 43640 (2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one 821416 COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=C(C=C3)O)O 2 SMIT17543 MOL013425 itcm_i_43640 43641 prangenin hydrate 40429858 CC(C)([C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O CC(C)([C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O 3 MOL013433 itcm_i_43641 43642 Luteolin 491-70-3 25201972 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-] C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-] 3 SMIT00002 itcm_i_43642 43643 Apigenin 520-36-5 25200950 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-])O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-])O 3 SMIT00003 itcm_i_43643 43644 Glucobrassicin 4356-52-9 9601691 C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O 2 SMIT00005 itcm_i_43644 43645 Uridine 68184-15-6 45356795 C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)[C@H]2C(C([C@H](O2)CO)O)O 1 SMIT00009 itcm_i_43645 43646 Palmitic Acid 67701-02-4 18413781 CCCCCCCCCCCCCCC(=O)S CCCCCCCCCCCCCCC(=O)S 0 SMIT00010 itcm_i_43646 43647 Catechol 37349-32-9 11480435 [14CH]1=[14CH][14CH]=[14C]([14C](=[14CH]1)O)O [14CH]1=[14CH][14CH]=[14C]([14C](=[14CH]1)O)O 1 SMIT00011 itcm_i_43647 43648 Daucosterol 474-58-8 52940117 CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 SMIT00012 itcm_i_43648 43649 Quercetin 117-39-5 46906036 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O)O 3 SMIT00013 itcm_i_43649 43650 Protocatechuic Acid 99-50-3 54675866 C1=CC(=C(C=C1C(=O)O)O)[O-] C1=CC(=C(C=C1C(=O)O)O)[O-] 1 SMIT00014 itcm_i_43650 43651 Vanillic Acid 121-34-6 54675858 COC1=C(C=CC(=C1)C(=O)O)[O-] COC1=C(C=CC(=C1)C(=O)O)[O-] 1 SMIT00015 itcm_i_43651 43652 Citral 5392-40-5 11197481 CC(=CCC/C(=C/C=O)/C)C.CC(=CCC/C(=C\C=O)/C)C CC(=CCC/C(=C/C=O)/C)C.CC(=CCC/C(=C\C=O)/C)C 0 SMIT00018 itcm_i_43652 43653 Inositol 87-89-8 11973225 [C@H]1([C@H]([13CH]([C@@H]([C@@H](C1O)O)O)O)O)O [C@H]1([C@H]([13CH]([C@@H]([C@@H](C1O)O)O)O)O)O 0 SMIT00019 itcm_i_43653 43654 Caffeic Acid 331-39-5 54710367 C1=CC(=C(C=C1C=CC(=O)O)O)[O-] C1=CC(=C(C=C1C=CC(=O)O)O)[O-] 1 SMIT00021 itcm_i_43654 43655 Farnesol 106-28-5 42626572 CC(C)CCC/C(=C\CCC(C)CCO)/C CC(C)CCC/C(=C\CCC(C)CCO)/C 0 SMIT00022 itcm_i_43655 43656 Oleanolic Acid 508-02-1 49867939 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CCC5[C@H]4CC(C[C@H]5C(=O)O)(C)C)C)C)(C)C)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CCC5[C@H]4CC(C[C@H]5C(=O)O)(C)C)C)C)(C)C)O 0 SMIT00024 itcm_i_43656 43657 Ergosterol 57-87-4 21775588 C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT00026 itcm_i_43657 43658 Caprylic Acid 68937-74-6 23664772 CCCCCCCC(=O)[O-].[+] CCCCCCCC(=O)[O-].[+] 0 SMIT00027 itcm_i_43658 43659 Lauric Acid 143-07-7 11252659 [2H]CCCCCCCCCCCC(=O)O [2H]CCCCCCCCCCCC(=O)O 0 SMIT00028 itcm_i_43659 43660 Succinic Acid 110-15-6 53338995 C(=C(\N)/[O-])\C=C(\N)/[O-] C(=C(\N)/[O-])\C=C(\N)/[O-] 0 SMIT00031 itcm_i_43660 43661 Isorhamnetin 480-19-3 25202413 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O 3 SMIT00032 itcm_i_43661 43662 Lupeol 545-47-1 44586882 CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C 0 SMIT00033 itcm_i_43662 43663 Beta-Sitosterol 83-46-5 53399246 CCC(CCC(C)C1CC2C3CC=C4CC(CCC4(C3CCC2(C1)C)C)O)C(C)C CCC(CCC(C)C1CC2C3CC=C4CC(CCC4(C3CCC2(C1)C)C)O)C(C)C 0 SMIT00034 itcm_i_43663 43664 Gamma-Aminobutyric Acid 1956/12/2 210329 C(CC(=O)O)CN.Cl C(CC(=O)O)CN.Cl 0 SMIT00035 itcm_i_43664 43665 Daidzein 486-66-8 11777207 C1=CC(=CC=C1C2=COC3=C(C2=O)C=[13CH][13C](=[13CH]3)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=[13CH][13C](=[13CH]3)O)O 3 SMIT00036 itcm_i_43665 43666 Formononetin 485-72-3 10378473 COC1=CC=C(C=C1)[13C]2=COC3=C([13C]2=O)C=CC(=[13CH]3)O COC1=CC=C(C=C1)[13C]2=COC3=C([13C]2=O)C=CC(=[13CH]3)O 3 SMIT00037 itcm_i_43666 43667 Choline 62-49-7 10884620 [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])O [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])O 0 SMIT00038 itcm_i_43667 43668 Rutin 153-18-4 53399169 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C(=CC=C5)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C(=CC=C5)O)O)O)O)O)O)O)O 3 SMIT00039 itcm_i_43668 43669 Nicotinic Acid 123574-58-3 644263 C1=CC(=CN=C1)[14C](=O)O C1=CC(=CN=C1)[14C](=O)O 1 SMIT00040 itcm_i_43669 43670 Kaempferol 520-18-3 25202062 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O 3 SMIT00041 itcm_i_43670 43671 Betaine 107-43-7 104358 C[N+](C)(C)CC(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O C[N+](C)(C)CC(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O 0 SMIT00042 itcm_i_43671 43672 Coumarin 91-64-5 312089 CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O 2 SMIT00043 itcm_i_43672 43673 Hypaphorine 487-58-1 3861164 C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 2 SMIT00045 itcm_i_43673 43674 Campesterol 474-62-4 51051617 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC=C(C4)O)C)C C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC=C(C4)O)C)C 0 SMIT00047 itcm_i_43674 43675 Genistin 529-59-9 44257273 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 SMIT00051 itcm_i_43675 43676 Genistein 446-72-0 25201420 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O 3 SMIT00052 | SMIT18541 itcm_i_43676 43677 Isoorientin 4261-42-1 49852298 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 SMIT00054 itcm_i_43677 43678 Arctiin 20362-31-6 53399178 CC1C(C(C(C(O1)CO)O)O)O.COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC CC1C(C(C(C(O1)CO)O)O)O.COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC 2 SMIT00057 itcm_i_43678 43679 Hypaconitine 6900-87-4 53399238 CC12C(CCC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6CN(CC7)C)OC)COC)OC)O)OC)O CC12C(CCC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6CN(CC7)C)OC)COC)OC)O)OC)O 1 SMIT00058 itcm_i_43679 43680 Anemonin 508-44-1 46173847 C1C[C@@]2([C@@]13C=CC(=O)O3)C=CC(=O)O2 C1C[C@@]2([C@@]13C=CC(=O)O3)C=CC(=O)O2 0 SMIT00059 itcm_i_43680 43681 Diosgenin 512-04-9 53486205 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 SMIT00060 itcm_i_43681 43682 Arbutin 497-76-7 7576924 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT00061 itcm_i_43682 43683 Vanillin 121-33-5 11389509 [2H]C1=C(C(=C(C(=C1C=O)[2H])OC)O)[2H] [2H]C1=C(C(=C(C(=C1C=O)[2H])OC)O)[2H] 1 SMIT00063 itcm_i_43683 43684 Gentiopicroside 20831-76-9 53399181 CC1C(C2=CCOC(=O)C2=CO1)C=C.C(C1C(C(C(C(O1)O)O)O)O)O CC1C(C2=CCOC(=O)C2=CO1)C=C.C(C1C(C(C(C(O1)O)O)O)O)O 0 SMIT00064 itcm_i_43684 43685 Lignoceric Acid 557-59-5 5461021 CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT00065 | SMIT18671 itcm_i_43685 43686 Oleic Acid 112-80-1 52914864 C/C=C/CCCC/C=C/CC(=O)O C/C=C/CCCC/C=C/CC(=O)O 0 SMIT00066 itcm_i_43686 43687 Quercitrin 522-12-3 49792009 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)[O-])O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)[O-])O)O)O)O 3 SMIT00068 itcm_i_43687 43688 Methyl Salicylate 119-36-8 11378589 [11CH3]OC(=O)C1=CC=CC=C1O [11CH3]OC(=O)C1=CC=CC=C1O 1 SMIT00072 itcm_i_43688 43689 Magnoflorine 2141/9/5 6451920 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[I-] C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[I-] 2 SMIT00074 itcm_i_43689 43690 Palmatine 3486-67-7 200119 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[OH-] COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[OH-] 3 SMIT00076 itcm_i_43690 43691 Raffinose 17629-30-0 11005647 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O 0 SMIT00078 itcm_i_43691 43692 Paeonol 552-41-0 11816097 [2H]C([2H])([2H])C(=O)C1=C(C=C(C=C1)OC)O [2H]C([2H])([2H])C(=O)C1=C(C=C(C=C1)OC)O 1 SMIT00081 itcm_i_43692 43693 Curcumol 4871-97-0 57336521 C[C@H]1CC[C@@H]2[C@]13C[C@@H](C(O3)(CC2=C)O)C(C)C C[C@H]1CC[C@@H]2[C@]13C[C@@H](C(O3)(CC2=C)O)C(C)C 0 SMIT00084 itcm_i_43693 43694 Cholesterol 57-88-5 46840178 C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O 0 SMIT00088 itcm_i_43694 43695 Ellagic Acid 476-66-4 16760409 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O 4 SMIT00090 itcm_i_43695 43696 Curzerene 17910-09-7 5316217 CC1=COC2=C1CC([C@](C2)(C)C=C)C(=C)C CC1=COC2=C1CC([C@](C2)(C)C=C)C(=C)C 1 SMIT00092 itcm_i_43696 43697 Lindestrene 2221-88-7 5319038 CC1=COC2=C1CC3C(=C)CC=C[C@@]3(C2)C CC1=COC2=C1CC3C(=C)CC=C[C@@]3(C2)C 1 SMIT00094 itcm_i_43697 43698 Caryophyllene Oxide 1139-30-6 13240188 CC1(C[C@H]2[C@H]1CCC3(C(O3)CCC2=C)C)C CC1(C[C@H]2[C@H]1CCC3(C(O3)CCC2=C)C)C 0 SMIT00096 itcm_i_43698 43699 Prusin 99-18-3 23641103 [C-]#[N+][C@@H](C1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O [C-]#[N+][C@@H](C1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT00099 itcm_i_43699 43700 Myristic Acid 45184-05-2 4075158 CCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCC(=O)[O-] 0 SMIT00100 itcm_i_43700 43701 Crocetin 27876-94-4 25244519 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\C C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\C 0 SMIT00101 itcm_i_43701 43702 Helichrysoside 56343-26-1 44259193 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O 4 SMIT00102 itcm_i_43702 43703 Berberine 2086-83-1 10246509 [3H]C1OC2=C(O1)C=C3C(=C2)CC[N+]4=C3C=C5C=CC(=C(C5=C4)OC)OC [3H]C1OC2=C(O1)C=C3C(=C2)CC[N+]4=C3C=C5C=CC(=C(C5=C4)OC)OC 3 SMIT00104 itcm_i_43703 43704 Citric Acid 77-92-9 54759166 C1C(=O)OOC(=O)[C@@]1(CC(=O)O)O C1C(=O)OOC(=O)[C@@]1(CC(=O)O)O 0 SMIT00105 itcm_i_43704 43705 Histamine 51-45-6 25201573 C1=C(NC=N1)CC[NH3+] C1=C(NC=N1)CC[NH3+] 1 SMIT00108 itcm_i_43705 43706 Sanguirine 2447-54-3 6332031 CN1C=C2C(=C3C1=C4C=C5C(=CC4C=C3)OCO5)C=CC6=C2OCO6.[N+](=O)(O)O CN1C=C2C(=C3C1=C4C=C5C(=CC4C=C3)OCO5)C=CC6=C2OCO6.[N+](=O)(O)O 1 SMIT00109 itcm_i_43706 43707 Amaranthin 15167-84-7 54740356 C\1[C@H]([NH2+]C(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)[O-])OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=O)[O-])C(=O)O)C(=O)[O-] C\1[C@H]([NH2+]C(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)[O-])OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=O)[O-])C(=O)O)C(=O)[O-] 1 SMIT00110 itcm_i_43707 43708 Ceanothic Acid 21302-79-4 10096940 CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O 0 SMIT00111 itcm_i_43708 43709 Alphitolic Acid 19533-92-7 51025490 CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O 0 SMIT00112 itcm_i_43709 43710 Sesamin 607-80-7 25245913 C1C2[C@H](OCC2[C@H](O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 C1C2[C@H](OCC2[C@H](O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 2 SMIT00113 itcm_i_43710 43711 Genipin 6902-77-8 44144320 COC(=O)C1=CO[C@H](C2C1CC=C2CO)O COC(=O)C1=CO[C@H](C2C1CC=C2CO)O 0 SMIT00116 itcm_i_43711 43712 Acacetin 480-44-4 25202697 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] 3 SMIT00117 itcm_i_43712 43713 Vitamin C 50-81-7 54690394 C([C@H]([C@H]1C(=C(C(=O)O1)O)O)O)O C([C@H]([C@H]1C(=C(C(=O)O1)O)O)O)O 0 SMIT00118 itcm_i_43713 43714 Uracil 66-22-8 49769955 CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)C#CC3(CCC4C3(CCC5C4CCC6=CC(=O)CCC56)CC)O)CC7=CC(=CC(=C7)C)C CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)C#CC3(CCC4C3(CCC5C4CCC6=CC(=O)CCC56)CC)O)CC7=CC(=CC(=C7)C)C 3 SMIT00119 itcm_i_43714 43715 Sinigrin 3952-98-5 44630473 C/C=C/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] C/C=C/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] 0 SMIT00120 itcm_i_43715 43716 Adenine 73-42-5 45102554 C[C@H]1C(C[C@H](O1)N2C=NC3=C(N=CN=C32)N)(CO)CO C[C@H]1C(C[C@H](O1)N2C=NC3=C(N=CN=C32)N)(CO)CO 2 SMIT00121 itcm_i_43716 43717 Salicylic Acid 69-72-7 54675850 C1=CC=C(C(=C1)C(=O)O)[O-] C1=CC=C(C(=C1)C(=O)O)[O-] 1 SMIT00123 itcm_i_43717 43718 Cylindrin 17904-55-1 5320460 CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CC=C4C3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CC=C4C3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C 0 SMIT00126 itcm_i_43718 43719 Paeonoside 25615-14-9 53384347 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O 1 SMIT00128 itcm_i_43719 43720 Paeoniflorin 23180-57-6 | 23180-57-6 53486337 C[C@@]12CCC3[C@@](C1)(O[C@@H]([C@@]3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O C[C@@]12CCC3[C@@](C1)(O[C@@H]([C@@]3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O 1 SMIT00129 | SMIT00361 itcm_i_43720 43721 Albiflorin 39011-90-0 11968455 C[C@]1(C[C@]2([C@]3(C[C@@H]1C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O C[C@]1(C[C@]2([C@]3(C[C@@H]1C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O 1 SMIT00130 itcm_i_43721 43722 Oxypaeoniflorin 39011-91-1 46882883 C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 1 SMIT00132 itcm_i_43722 43723 Myricetin 529-44-2 25201643 C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 SMIT00136 itcm_i_43723 43724 Aconitine 302-27-2 54742366 CCN1C[C@@]2([C@@H](C[C@@H]([C@]34[C@H]1[C@H](C(C23)OC)[C@]5([C@H]([C@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@]34[C@H]1[C@H](C(C23)OC)[C@]5([C@H]([C@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC 1 SMIT00139 itcm_i_43724 43725 Mesaconitine 2752-64-9 53399190 CC12C(CCC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC)O)OC)O CC12C(CCC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC)O)OC)O 1 SMIT00140 itcm_i_43725 43726 Benzoylmesaconine 519-09-5 45115059 CN1C[C@@]2([C@@H](CC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC CN1C[C@@]2([C@@H](CC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC 1 SMIT00141 itcm_i_43726 43727 Talatisamine 20501-56-8 11969798 CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(CC([C@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(CC([C@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC 0 SMIT00142 itcm_i_43727 43728 Tetramethylpyrazine 1124-11-4 156709 CC1=C(N=C(C(=N1)C)C)C.Cl CC1=C(N=C(C(=N1)C)C)C.Cl 1 SMIT00144 itcm_i_43728 43729 Ecdysterone 5289-74-7 44143979 C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2[C@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2[C@](C)([C@@H](CCC(C)(C)O)O)O)O 0 SMIT00145 itcm_i_43729 43730 Rhein 478-43-3 3009664 CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O 2 SMIT00146 itcm_i_43730 43731 Cinmic Acid 621-82-9 6857483 C1=CC=C(C=C1)/C=C\C(=O)[O-] C1=CC=C(C=C1)/C=C\C(=O)[O-] 1 SMIT00147 itcm_i_43731 43732 Indirubin 479-41-4 53399276 C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)NC2=O C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)NC2=O 2 SMIT00149 itcm_i_43732 43733 Tetrandrine 518-34-3 53399220 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC.CN1CCC2=C(C1CC3=CC=CC=C3)C=CC(=C2)OC.O.O CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC.CN1CCC2=C(C1CC3=CC=CC=C3)C=CC(=C2)OC.O.O 4 SMIT00150 itcm_i_43733 43734 Beiwutine 76918-93-9 50989178 CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@@H]5O)OC)[C@]6(C1[C@@H]([C@@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)O CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@@H]5O)OC)[C@]6(C1[C@@H]([C@@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)O 1 SMIT00152 itcm_i_43734 43735 Benzoylaconine 466-24-0 42616714 CCN1C[C@@]2([C@@H](C[C@H]([C@]34[C@@H]1[C@@H](C(C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)O)OC)O)COC CCN1C[C@@]2([C@@H](C[C@H]([C@]34[C@@H]1[C@@H](C(C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)O)OC)O)COC 1 SMIT00153 itcm_i_43735 43736 Benzoylhypaconine 63238-66-4 24883813 CN1C[C@@]2(CCC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC CN1C[C@@]2(CCC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)COC 1 SMIT00154 itcm_i_43736 43737 Deoxyaconitine 3175-95-9 44445634 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC 1 SMIT00155 itcm_i_43737 43738 Neoline 466-26-2 54608647 CCN1C[C@@]2(CCC(C34[C@@H]1[C@H](C([C@H]23)OC)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)O)COC CCN1C[C@@]2(CCC(C34[C@@H]1[C@H](C([C@H]23)OC)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)O)COC 0 SMIT00157 itcm_i_43738 43739 Songorine 509-24-0 6915738 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C 0 SMIT00158 itcm_i_43739 43740 Rutaecarpine 84-26-4 13970999 C1CN2C(C3=C1C4=CC=CC=C4N3)NC5=CC=CC=C5C2=O C1CN2C(C3=C1C4=CC=CC=C4N3)NC5=CC=CC=C5C2=O 3 SMIT00162 itcm_i_43740 43741 Baicalein 491-67-8 9816931 C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=CC=C3 C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=CC=C3 2 SMIT00164 itcm_i_43741 43742 Quercetagetin 90-18-6 14515885 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O)O 3 SMIT00165 itcm_i_43742 43743 Beta-Carotene 7235-40-7 51035411 CC\1CCCC(/C1=C/C/C(=C/C#CC(C)CC#C/C=C(\C)/C#C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)(C)C CC\1CCCC(/C1=C/C/C(=C/C#CC(C)CC#C/C=C(\C)/C#C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)(C)C 0 SMIT00167 itcm_i_43743 43744 Catalpol 2415-24-9 53297354 C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O 0 SMIT00168 itcm_i_43744 43745 Anisaldehyde 123-11-5 11252044 [2H]C(=O)C1=CC=C(C=C1)OC [2H]C(=O)C1=CC=C(C=C1)OC 1 SMIT00169 itcm_i_43745 43746 Salidroside 10338-51-9 21123711 C1=CC(=CC=C1CCOC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1CCOC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT00172 | SMIT17462 itcm_i_43746 43747 Scutellarin 116122-36-2 29927686 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O 3 SMIT00173 itcm_i_43747 43748 Acteoside 61276-17-3 45358104 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 SMIT00176 | SMIT18473 itcm_i_43748 43749 Nicotine 1954/11/5 6919000 C[NH+]1CCC[C@H]1C2=CN=CC=C2 C[NH+]1CCC[C@H]1C2=CN=CC=C2 1 SMIT00177 itcm_i_43749 43750 Vomicine 125-15-5 633307 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1 1 SMIT00179 itcm_i_43750 43751 Brucine 357-57-3 53399203 COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6CCCC5)OC COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6CCCC5)OC 1 SMIT00180 itcm_i_43751 43752 Cnidiadin 5315980 CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT00184 itcm_i_43752 43753 Sophocarpine 6483-15-4 11909289 C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@H]4[C@@H]2N(C1)CCC4 C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@H]4[C@@H]2N(C1)CCC4 0 SMIT00185 itcm_i_43753 43754 Sophoradiol 6822-47-5 10252820 C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O 0 SMIT00186 itcm_i_43754 43755 Sophoridine 6882-68-4 285698 C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1 C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1 0 SMIT00187 itcm_i_43755 43756 Echicoside 82854-37-3 44429857 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT00188 itcm_i_43756 43757 Limonin 1180-71-8 45482319 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)C[C@H]2C5=CC=CO5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@H]7OC6(C)C)C C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)C[C@H]2C5=CC=CO5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@H]7OC6(C)C)C 1 SMIT00195 itcm_i_43757 43758 Yuccagenin 511-97-7 11988435 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C[C@H](C(C5)O)O)C)C)O[C@]16CCC(CO6)C C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C[C@H](C(C5)O)O)C)C)O[C@]16CCC(CO6)C 0 SMIT00198 itcm_i_43758 43759 Orientin 28608-75-5 44257907 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H](C([C@@H](C(O4)CO)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H](C([C@@H](C(O4)CO)O)O)O)O)O 3 SMIT00199 itcm_i_43759 43760 Neocurdione 5316216 CC1CC/C=C(/CC(=O)C(CC1=O)C(C)C)\C CC1CC/C=C(/CC(=O)C(CC1=O)C(C)C)\C 0 SMIT00201 itcm_i_43760 43761 Acetic Acid 110-49-6 29927927 COC1=CC=C(CC1)C(=O)C(=O)O COC1=CC=C(CC1)C(=O)C(=O)O 0 SMIT00204 itcm_i_43761 43762 Tigogenin 77-60-1 54740428 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 SMIT00205 itcm_i_43762 43763 Crocin 42553-65-1 56841542 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 SMIT00208 itcm_i_43763 43764 Astilbin 29838-67-3 46173911 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT00209 itcm_i_43764 43765 Heptanoic Acid 111-14-8 10374573 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[2H] [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[2H] 0 SMIT00210 itcm_i_43765 43766 Kaempferitrin 482-38-2 44258935 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O 3 SMIT00212 itcm_i_43766 43767 3-Acetylaconitine 77181-26-1 24832651 CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)OC(=O)C)COC CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)OC(=O)C)COC 0 SMIT00213 itcm_i_43767 43768 Nodakenin 495-31-8 5319288 CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT00214 itcm_i_43768 43769 Delphinidin 528-53-0 25203213 C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O 1 SMIT00215 itcm_i_43769 43770 Glucuronic Acid 576-37-4 11869377 [C@@H]1([C@H]([C@@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O [C@@H]1([C@H]([C@@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O 0 SMIT00216 itcm_i_43770 43771 Liquiritin 551-15-5 11972398 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT00217 itcm_i_43771 43772 Vitexin 521-33-5 49791957 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT00218 itcm_i_43772 43773 Glycyrrhizin 103000-77-7 46902095 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+] C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+] 0 SMIT00219 itcm_i_43773 43774 Schaftoside 51938-32-0 56674846 C1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O C1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 SMIT00220 itcm_i_43774 43775 Chebulagic Acid 23094-71-5 16186170 C1C2[C@H](C([C@H]([C@@H](O2)OC(=O)C3=CC(=C4C(=C3)OC(=O)C(C5[C@@H](C(=O)OC6=C5C(=CC(=C6O)O)C(=O)O4)O)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O C1C2[C@H](C([C@H]([C@@H](O2)OC(=O)C3=CC(=C4C(=C3)OC(=O)C(C5[C@@H](C(=O)OC6=C5C(=CC(=C6O)O)C(=O)O4)O)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O 5 SMIT00221 itcm_i_43775 43776 Chebulinic Acid 18942-26-2 16745534 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2[C@@H]3[C@@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OCC2[C@@H]3[C@@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O 4 SMIT00222 itcm_i_43776 43777 Corilagin 23094-69-1 53399184 C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(CC3C(=O)OC4C(C(COC2=O)OC(C4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(CC3C(=O)OC4C(C(COC2=O)OC(C4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O 1 SMIT00224 itcm_i_43777 43778 Oleuropein 32619-42-4 53297357 C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O 1 SMIT00226 itcm_i_43778 43779 Pinitol 484-68-4 11968808 COC1[C@@H]([C@@H](C([C@H]([C@H]1O)O)O)O)O COC1[C@@H]([C@@H](C([C@H]([C@H]1O)O)O)O)O 0 SMIT00228 itcm_i_43779 43780 Vitamin A 68-26-8 54742560 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCCO)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2] CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCCO)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2] SMIT00229 itcm_i_43780 43781 Genkwadaphnin 55073-32-0 46886776 C[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]3O5)CO)O)O)C)OC6=CC=CC=C6)OCO2)C(=C)C)OC(=O)C7=CC=CC=C7 C[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]3O5)CO)O)O)C)OC6=CC=CC=C6)OCO2)C(=C)C)OC(=O)C7=CC=CC=C7 2 SMIT00230 itcm_i_43781 43782 ringin 10236-47-2 45358136 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 SMIT00233 itcm_i_43782 43783 Catechin 7295-85-4 | 154-23-4 44445800 C[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O C[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O 2 SMIT00235 | SMIT00402 itcm_i_43783 43784 Arecoline 63-75-2 9301 CN1CCC=C(C1)C(=O)OC.Br CN1CCC=C(C1)C(=O)OC.Br 0 SMIT00236 itcm_i_43784 43785 Isoguvacine 64603-90-3 155107 C1CNCC=C1C(=O)O.Cl C1CNCC=C1C(=O)O.Cl 0 SMIT00237 itcm_i_43785 43786 Pectolirin 28978-02-1 6708644 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O 3 SMIT00238 itcm_i_43786 43787 Matrine 519-02-8 11881817 C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1 C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1 0 SMIT00239 itcm_i_43787 43788 Arnidiol 6750-30-7 5320220 CC1C2[C@H]3C(CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O CC1C2[C@H]3C(CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O 0 SMIT00241 itcm_i_43788 43789 Guanidine 113-00-8 451298 [11C](=N)(N)N [11C](=N)(N)N 0 SMIT00246 itcm_i_43789 43790 Jatrorrhizine 3621-38-3 | 3621-38-3 5459338 COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-] COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-] 3 SMIT00247 | SMIT00358 itcm_i_43790 43791 Thalifendine 18207-71-1 5321913 COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O.[Cl-] COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O.[Cl-] 3 SMIT00248 itcm_i_43791 43792 Oxymatrine 16837-52-8 11874615 C1C[C@@H]2[C@@H]3CCC[N+]4([C@@H]3[C@H](CCC4)CN2C(=O)C1)[O-] C1C[C@@H]2[C@@H]3CCC[N+]4([C@@H]3[C@H](CCC4)CN2C(=O)C1)[O-] 0 SMIT00249 itcm_i_43792 43793 Terchebin 20598-45-2 54742219 C1=C(C(=O)C(=C2C1C(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC(=O)C4=CC(=C(C(=C4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C62)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O C1=C(C(=O)C(=C2C1C(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC(=O)C4=CC(=C(C(=C4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C62)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O 4 SMIT00252 itcm_i_43793 43794 Morphine 57-27-2 25246143 C[NH+]1CC[C@]23C4[C@H]1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O C[NH+]1CC[C@]23C4[C@H]1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O 1 SMIT00256 itcm_i_43794 43795 Papaverine 58-74-2 6084 COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl 3 SMIT00257 itcm_i_43795 43796 Codeine 76-57-3 53477788 CN1CC[C@]23C4C1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O CN1CC[C@]23C4C1CC5=C2C(=C(C=C5)OC)OC3[C@H](C=C4)O 1 SMIT00258 itcm_i_43796 43797 Salviol 33465-18-8 11392484 CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(C[C@H](CC3(C)C)O)C)O CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(C[C@H](CC3(C)C)O)C)O 1 SMIT00259 itcm_i_43797 43798 Santalol 11031-45-1 53488169 CC(=CCC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)CO.CC(=CCC[C@@]1(C2C[C@H]3C1(C3C2)C)C)CO CC(=CCC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)CO.CC(=CCC[C@@]1(C2C[C@H]3C1(C3C2)C)C)CO 0 SMIT00261 itcm_i_43798 43799 Lupulone 468-28-0 25202387 CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-] CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-] 0 SMIT00264 itcm_i_43799 43800 Artemisitene 101020-89-7 11254484 C[C@@H]1CC[C@H]2C(=C)C(=O)OC3[C@@]24[C@H]1CC[C@](O3)(OO4)C C[C@@H]1CC[C@H]2C(=C)C(=O)OC3[C@@]24[C@H]1CC[C@](O3)(OO4)C 0 SMIT00266 itcm_i_43800 43801 Bornyl Isovalerate 76-50-6 24832090 CC(C)CC(=O)O[C@@H]1CC2CC[C@]1(C2(C)C)C CC(C)CC(=O)O[C@@H]1CC2CC[C@]1(C2(C)C)C 0 SMIT00268 itcm_i_43801 43802 Ginsenoside Rc 11021-14-0 44181925 CC(=CCCC(C)(C1CCC2(C1C(CC3C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C 0 SMIT00269 itcm_i_43802 43803 Ginsenoside Rf 52286-58-5 10350391 CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C 0 SMIT00270 itcm_i_43803 43804 Brusatol 14907-98-3 12302104 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT00277 itcm_i_43804 43805 Bruceantin 41451-75-6 16727447 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT00279 itcm_i_43805 43806 Vaccarin 53452-16-7 44257777 C1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O)CO)O)O)O)O)O C1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O)CO)O)O)O)O)O 3 SMIT00285 itcm_i_43806 43807 Harpagoside 19210-12-9 24085834 C[C@]1(C[C@@H]([C@@]2(C1[C@H](OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)/C=C\C4=CC=CC=C4 C[C@]1(C[C@@H]([C@@]2(C1[C@H](OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)/C=C\C4=CC=CC=C4 1 SMIT00288 itcm_i_43807 43808 Complatuside 116183-66-5 56677686 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O 3 SMIT00290 itcm_i_43808 43809 Daidzin 552-66-9 44257214 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 SMIT00298 itcm_i_43809 43810 Alginic Acid 9005-32-7 46705306 C[C@H]1[C@H]([C@H](C([C@@H](O1)C(=O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OC)O)O)O)O C[C@H]1[C@H]([C@H](C([C@@H](O1)C(=O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OC)O)O)O)O 0 SMIT00304 itcm_i_43810 43811 Laminine 2408-79-9 440120 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N 0 SMIT00305 itcm_i_43811 43812 Aescin 6805-41-0 46905212 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C 0 SMIT00310 itcm_i_43812 43813 Indican 487-60-5 5177095 C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+] C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+] 2 SMIT00312 itcm_i_43813 43814 Alpha-Santalol 115-71-9 24832102 C/C(=C/CC[C@@]1(C2C[C@@H]3C1(C3C2)C)C)/CO C/C(=C/CC[C@@]1(C2C[C@@H]3C1(C3C2)C)C)/CO 0 SMIT00313 itcm_i_43814 43815 Nodakenetin 495-32-9 604512 CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O 2 SMIT00315 itcm_i_43815 43816 Rosmarinic Acid 20283-92-5 49770232 C1=CC(=CC(C1O)O)/C=C/C(O)OC(CC2=CC(=C(C=C2)O)O)C(=O)O C1=CC(=CC(C1O)O)/C=C/C(O)OC(CC2=CC(=C(C=C2)O)O)C(=O)O 1 SMIT00316 itcm_i_43816 43817 Lobelanidine 552-72-7 6604328 CN1[C@H](CCC[C@@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O CN1[C@H](CCC[C@@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O 2 SMIT00319 itcm_i_43817 43818 Salicin 138-52-3 6931410 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O 1 SMIT00320 itcm_i_43818 43819 Puerarin 3681-99-0 53384442 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O 3 SMIT00321 itcm_i_43819 43820 Methyl Maslite 22425-82-7 10028395 C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H](C3(C)C)O)O)C C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H](C3(C)C)O)O)C 0 SMIT00322 itcm_i_43820 43821 Dauricinoline 30984-80-6 5316319 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)OC 4 SMIT00324 itcm_i_43821 43822 Daurinoline 2831-75-6 5316322 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)O CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)O 4 SMIT00325 itcm_i_43822 43823 Stepharine 2810-21-1 830726 COC1=C(C2=C3[C@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC COC1=C(C2=C3[C@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC 1 SMIT00326 itcm_i_43823 43824 Fisetin 528-48-3 54758660 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)[O-])O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)[O-])O)O 3 SMIT00327 itcm_i_43824 43825 Polydatin 65914-17-2 53395072 C1=CC=C(C=C1)OC2C(C(C(C(O2)(CO)C=CC3=CC=C(C=C3)O)O)(O)O)O C1=CC=C(C=C1)OC2C(C(C(C(O2)(CO)C=CC3=CC=C(C=C3)O)O)(O)O)O 2 SMIT00328 itcm_i_43825 43826 Ampelopsin 27200-12-0 25244375 C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O 2 SMIT00329 itcm_i_43826 43827 Phosphatidyl Ethanolamine 90989-93-8 57339418 CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C 0 SMIT00331 itcm_i_43827 43828 Benzoyl Paeoniflorin 38642-49-8 46882878 C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O 2 SMIT00336 itcm_i_43828 43829 Paeoniflorgenone 80454-42-8 157649 CC(=C1C(=O)OC2=C(O1)C=C(C=C2OC)OC)C CC(=C1C(=O)OC2=C(O1)C=C(C=C2OC)OC)C 1 SMIT00344 itcm_i_43829 43830 Phosphatdic Acid 97281-52-2 5460104 C(C(COP(=O)(O)O)OC=O)OC=O C(C(COP(=O)(O)O)OC=O)OC=O 0 SMIT00345 itcm_i_43830 43831 (-)-Epicatechin 2545-08-6 255538 C1[C@H](C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O C1[C@H](C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 SMIT00352 | SMIT01398 itcm_i_43831 43832 Tanshinone Iia 568-72-9 496348 CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C 1 SMIT00353 itcm_i_43832 43833 Phellodendrine 6873-13-8 9928008 C[N+]12CCC3=CC(=C(C=C3[C@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC C[N+]12CCC3=CC(=C(C=C3[C@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC 2 SMIT00354 itcm_i_43833 43834 Latycodigenin 318588 C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)O3 C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)O3 4 SMIT00355 itcm_i_43834 43835 Sarsasapogeni 126-19-2 53486207 C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)O)C)C)O[C@]16CCC(CO6)C C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)O)C)C)O[C@]16CCC(CO6)C 0 SMIT00356 itcm_i_43835 43836 Trifolrhizin 6807-83-6 44257441 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 2 SMIT00360 itcm_i_43836 43837 M-Methoxycinmic Acid 1533748 5285554 COC1=CC=C(C=C1)/C=C/C(=O)[O-] COC1=CC=C(C=C1)/C=C/C(=O)[O-] 1 SMIT00366 itcm_i_43837 43838 Yuanhuatin 98086-60-3 46886775 C[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@]1([C@@H]4CC(C(=O)[C@]4([C@@H]([C@@]5([C@H]3O5)CO)O)O)C)OC6=CC=CC=C6)OCO2)C(=C)C)OC(=O)C7=CC=CC=C7 C[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@]1([C@@H]4CC(C(=O)[C@]4([C@@H]([C@@]5([C@H]3O5)CO)O)O)C)OC6=CC=CC=C6)OCO2)C(=C)C)OC(=O)C7=CC=CC=C7 2 SMIT00370 itcm_i_43838 43839 Yuanhuacin 60195-70-2 10077983 CCCCC/C=C/C=C\C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO CCCCC/C=C/C=C\C12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO 1 SMIT00371 itcm_i_43839 43840 Cirsilneol 14235159 COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O 3 SMIT00374 itcm_i_43840 43841 Toosendain 58812-37-6 45358155 CC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H](C[C@@H]3[C@@]24COC([C@]3(C(C[C@@H]4O)OC(=O)C)C)O)O)([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)C CC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H](C[C@@H]3[C@@]24COC([C@]3(C(C[C@@H]4O)OC(=O)C)C)O)O)([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)C 1 SMIT00375 itcm_i_43841 43842 Dihydrocoryntheine 50439-68-4 10948612 CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34 2 SMIT00381 itcm_i_43842 43843 Atractylenolide Iii 73030-71-4 11311230 CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@]2(OC1=O)O)C CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@]2(OC1=O)O)C 0 SMIT00386 itcm_i_43843 43844 Isoeugenol 5932-68-3 23668813 CC=CC1=CC(=C(C=C1)[O-])OC.[+] CC=CC1=CC(=C(C=C1)[O-])OC.[+] 1 SMIT00393 itcm_i_43844 43845 Pachymic Acid 29070-92-6 11489425 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0 SMIT00396 itcm_i_43845 43846 Hederagenin 465-99-6 53487826 C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O 0 SMIT00397 itcm_i_43846 43847 Liriodendrin 573-44-4 44202792 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC 2 SMIT00400 itcm_i_43847 43848 Petunidin 1429-30-7 44256968 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O 3 SMIT00401 itcm_i_43848 43849 Kadsurin 51670-40-7 49769003 C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H](C1C)OC(=O)C)OCO4)OC)OC)OC)OC C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H](C1C)OC(=O)C)OCO4)OC)OC)OC)OC 2 SMIT00404 itcm_i_43849 43850 3,4,5-Trihydroxybenzoic Acid 149-91-7 | 149-91-7 54675821 C1=C(C=C(C(=C1O)[O-])O)C(=O)O C1=C(C=C(C(=C1O)[O-])O)C(=O)O 1 SMIT00406 | SMIT01683 itcm_i_43850 43851 Bornyl Cinmate 6330-67-2 6437618 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=CC=C3 C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=CC=C3 1 SMIT00407 itcm_i_43851 43852 Coniferin 109664-02-0 11602622 COC1=C(C=CC(=C1)/C=[13CH]\[13CH2]O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O COC1=C(C=CC(=C1)/C=[13CH]\[13CH2]O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT00408 itcm_i_43852 43853 Arctigenin 7770-78-7 28125531 COC1=C(C=C(C=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC COC1=C(C=C(C=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC 2 SMIT00410 itcm_i_43853 43854 Voacangine 510-22-5 10451681 CCC1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC CCC1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC 2 SMIT00411 itcm_i_43854 43855 Dambonitol 523-94-4 10198192 CO[C@@H]1[C@H](C([C@@H]([C@@H](C1O)OC)O)O)O CO[C@@H]1[C@H](C([C@@H]([C@@H](C1O)OC)O)O)O 0 SMIT00412 itcm_i_43855 43856 Renifolin 36314-24-6 5320926 CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT00413 itcm_i_43856 43857 Hydroquinone 57534-13-1 24848068 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C.C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O.C1=CC(=CC=C1O)O CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C.C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O.C1=CC(=CC=C1O)O 1 SMIT00414 itcm_i_43857 43858 Hexal 66-25-1 53628050 [CH2-]CCCCC#[O+] [CH2-]CCCCC#[O+] 0 SMIT00418 itcm_i_43858 43859 P-Coumaric Acid 7400-08-0 54708745 C1=CC(=CC=C1/C=C/C(=O)O)[O-] C1=CC(=CC=C1/C=C/C(=O)O)[O-] 1 SMIT00423 itcm_i_43859 43860 Bicuculline 485-49-4 6710622 CN1CCC2=CC3=C(C=C2[C@H]1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 CN1CCC2=CC3=C(C=C2[C@H]1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 2 SMIT00424 itcm_i_43860 43861 Sucrose 25702-74-3 53301851 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@H]([C@@H](O2)CO)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@H]([C@@H](O2)CO)O)O)CO)O)O)O)O 0 SMIT00425 itcm_i_43861 43862 Bisdemethoxycurcumin 24939-16-0 5324473 C1=CC(=CC=C1/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O C1=CC(=CC=C1/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O 2 SMIT00431 itcm_i_43862 43863 Bisacumol 120710-98-7 11356422 CC1=CC=C(C=C1)[C@H](C)CC(C=C(C)C)O CC1=CC=C(C=C1)[C@H](C)CC(C=C(C)C)O 1 SMIT00435 itcm_i_43863 43864 Isocembrol 25269-17-4 12444349 C/C/1=C\CC[C@@](/C=C/[C@@H](CC/C(=C\CC1)/C)C(C)C)(C)O C/C/1=C\CC[C@@](/C=C/[C@@H](CC/C(=C\CC1)/C)C(C)C)(C)O 0 SMIT00437 itcm_i_43864 43865 Commiferin 39007-92-6 5316022 CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O 0 SMIT00443 itcm_i_43865 43866 Bicyclogermacrene 24703-35-3 44583886 CC1=CCC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C CC1=CCC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C 0 SMIT00448 itcm_i_43866 43867 Tirucallol 514-46-5 472761 C[C@@H](CCC=C(C)C)C1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@@H](CCC=C(C)C)C1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT00452 itcm_i_43867 43868 Myrtenic Acid 544-63-8 9543048 CC1(C2CC=C(C1C2)C(=O)[O-])C CC1(C2CC=C(C1C2)C(=O)[O-])C 0 SMIT00453 itcm_i_43868 43869 Carthamin 36338-96-2 45358114 C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(\C=C\C4=CC=C(C=C4)O)/O)/C(=O)C(C3=O)(C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)C(C2=O)(C6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(\C=C\C4=CC=C(C=C4)O)/O)/C(=O)C(C3=O)(C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)C(C2=O)(C6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O 2 SMIT00456 itcm_i_43869 43870 Galeopsin 76475-16-6 5317455 CC(=O)O[C@]1(C(=O)CC2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C CC(=O)O[C@]1(C(=O)CC2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C 1 SMIT00457 itcm_i_43870 43871 Arachidonic Acid 93444-49-6 11822939 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O 0 SMIT00459 itcm_i_43871 43872 Methoxychelidonine 5319417 CN1CC2=C(C=CC3=C2OCO3)C4C1C5=C(C6=C(C=C5CC4O)OCO6)OC CN1CC2=C(C=CC3=C2OCO3)C4C1C5=C(C6=C(C=C5CC4O)OCO6)OC 2 SMIT00461 itcm_i_43872 43873 Tyramine 51-67-2 5249538 C1=CC(=CC=C1CC[NH3+])O C1=CC(=CC=C1CC[NH3+])O 1 SMIT00462 itcm_i_43873 43874 Chelidonine 476-32-4 24201226 CN1CC2=C(C=CC3=C2OCO3)[C@H]4[C@@H]1C5=CC6=C(C=C5C[C@H]4O)OCO6.Cl CN1CC2=C(C=CC3=C2OCO3)[C@H]4[C@@H]1C5=CC6=C(C=C5C[C@H]4O)OCO6.Cl 2 SMIT00463 itcm_i_43874 43875 Chelilutine 55950-32-8 5315816 C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC(=C(C5=C1)OC)OC)OC)OCO4 C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC(=C(C5=C1)OC)OC)OC)OCO4 4 SMIT00464 itcm_i_43875 43876 N-Methylasimilobine 3153-55-7 5319512 CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O 2 SMIT00465 itcm_i_43876 43877 Zivulgarin 108657-24-5 44258330 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O 3 SMIT00468 itcm_i_43877 43878 Indole 120-72-9 4528438 C1=CC=C2C(=C1)C=C[NH2+]2 C1=CC=C2C(=C1)C=C[NH2+]2 1 SMIT00476 itcm_i_43878 43879 Myricitrin 17912-87-7 44259441 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O 3 SMIT00481 itcm_i_43879 43880 Hexanoic Acid 142-62-1 6426853 CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 0 SMIT00483 itcm_i_43880 43881 Tricin 520-32-1 46878516 COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 SMIT00485 itcm_i_43881 43882 Neocnidilide 4567-33-3 5320063 CCCC[C@H]1C2CCCC=C2C(=O)O1 CCCC[C@H]1C2CCCC=C2C(=O)O1 0 SMIT00486 itcm_i_43882 43883 Sipic Acid 530-59-6 54710960 COC1=CC(=CC(=C1[O-])OC)/C=C/C(=O)O COC1=CC(=CC(=C1[O-])OC)/C=C/C(=O)O 1 SMIT00488 itcm_i_43883 43884 Carotol 465-28-1 6432448 CC1=CC[C@@]2(CC[C@H]([C@@]2(CC1)O)C(C)C)C CC1=CC[C@@]2(CC[C@H]([C@@]2(CC1)O)C(C)C)C 0 SMIT00490 itcm_i_43884 43885 Sugiol 511-05-7 5321549 CC(C)C1=C(C=C2C(=C1)C(=O)CC3[C@@]2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)C(=O)CC3[C@@]2(CCCC3(C)C)C)O 1 SMIT00491 itcm_i_43885 43886 Aurantiamide Acetate 56121-42-7 5321123 CC(=O)OC[C@H](CC1=CC=CC=C1)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CC(=O)OC[C@H](CC1=CC=CC=C1)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 SMIT00492 itcm_i_43886 43887 Gallocatechin 1617-55-6 12309543 C1C([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1C([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT00493 itcm_i_43887 43888 Isovitexin 61838-34-4 44257794 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O 3 SMIT00495 itcm_i_43888 43889 Karakoline 39089-30-0 24867506 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4C5[C@H]6O)OC)O)O)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4C5[C@H]6O)OC)O)O)C 0 SMIT00498 itcm_i_43889 43890 Denudatine 26166-37-0 11110680 CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)C CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4[C@H]([C@@H](CC5)C(=C)[C@H]6O)O)C 0 SMIT00500 itcm_i_43890 43891 Talatizamine 20501-56-8 54611276 CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC 0 SMIT00502 itcm_i_43891 43892 Chrysin 480-40-0 25200543 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] 3 SMIT00508 itcm_i_43892 43893 Nomilin 1063-77-0 12313416 CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C 1 SMIT00512 itcm_i_43893 43894 Guanosine 118-00-3 16219429 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N.O C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N.O 2 SMIT00513 itcm_i_43894 43895 Nicotiflorin 17650-84-9 44258806 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O 3 SMIT00514 itcm_i_43895 43896 Carthamone 86579-00-2 12305281 C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O 1 SMIT00517 itcm_i_43896 43897 Methyl Chlorogete 9929180 COC(=O)[C@]1(C[C@@H]([C@@H]([C@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O COC(=O)[C@]1(C[C@@H]([C@@H]([C@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O 1 SMIT00522 itcm_i_43897 43898 Quinic Acid 77-95-2 17751038 C1[C@H](C(C(CC1(C(=O)O)O)O)O)O C1[C@H](C(C(CC1(C(=O)O)O)O)O)O 0 SMIT00523 itcm_i_43898 43899 Isosaporin 19416-87-6 44257768 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O 3 SMIT00524 itcm_i_43899 43900 Trifloroside 53823-10-2 6326199 CC(=O)OC[C@@H]1C([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O CC(=O)OC[C@@H]1C([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O 1 SMIT00525 itcm_i_43900 43901 Triptolide 38748-32-2 16220015 CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C(C5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C(C5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C 0 SMIT00526 itcm_i_43901 43902 Wilfordine 37239-51-3 24893783 CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3C([C@@]14[C@@H](C(C([C@H]2OC(=O)C)OC(=O)C)[C@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3C([C@@]14[C@@H](C(C([C@H]2OC(=O)C)OC(=O)C)[C@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C 2 SMIT00529 itcm_i_43902 43903 Wilforine 11088-09-8 44583778 CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT00530 itcm_i_43903 43904 Hyperforin 11079-53-1 53394331 CC(C)C(=O)C12C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)C(=O)C(=C2O)CC=C(C)C CC(C)C(=O)C12C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)C(=O)C(=C2O)CC=C(C)C 0 SMIT00534 itcm_i_43904 43905 Geniposide 24512-63-8 45358128 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO C1C=C([C@@H]2[C@H]1C(=CO[C@H]2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)CO)CO 0 SMIT00539 itcm_i_43905 43906 Cycloartanol 4657-58-3 16061351 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT00541 itcm_i_43906 43907 Caffeine 71701-02-5 24847964 CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl 5 SMIT00544 itcm_i_43907 43908 Isocyperol 44576209 CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)C2C1)O)C CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)C2C1)O)C 0 SMIT00548 itcm_i_43908 43909 Isokobusone 7067857 CC1(C[C@@H]2[C@@H]1CCC(=C)[C@@H](CCC2=O)O)C CC1(C[C@@H]2[C@@H]1CCC(=C)[C@@H](CCC2=O)O)C 0 SMIT00549 itcm_i_43909 43910 Kobusone 24173-71-5 14543515 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@@H]1O2 C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@@H]1O2 0 SMIT00550 itcm_i_43910 43911 Epifriedelanol Acetate 131310 5317394 C[C@H]1C(CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C C[C@H]1C(CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C 0 SMIT00554 itcm_i_43911 43912 Zederone 46173863 C/C/1=C\CCC2([C@H](O2)C(=O)C3=C(C1)OC=C3C)C C/C/1=C\CCC2([C@H](O2)C(=O)C3=C(C1)OC=C3C)C 1 SMIT00559 itcm_i_43912 43913 Brassicasterol 474-67-9 25244475 C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT00560 itcm_i_43913 43914 Engeletin 527-31-6 44584103 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O 2 SMIT00563 itcm_i_43914 43915 Taxifolin 480-18-2 57336522 C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(C2=O)C=C(C=C3O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(C2=O)C=C(C=C3O)O)O)O)O 2 SMIT00564 itcm_i_43915 43916 Saikosaponin A 20736-09-8 56656833 CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O 0 SMIT00565 itcm_i_43916 43917 Ledol 489-41-8 6432561 C[C@H]1CCC2C1C3C(C3(C)C)CC[C@]2(C)O C[C@H]1CCC2C1C3C(C3(C)C)CC[C@]2(C)O 0 SMIT00567 itcm_i_43917 43918 Chrysanthemin 557-61-9 44256715 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O)O 3 SMIT00576 itcm_i_43918 43919 Liquoric Acid 3809-79-5 5319050 C[C@]12CCC(C(C1CC[C@@]3(C2C(=O)C=C4C3(CC5[C@@]6([C@H]4C[C@@](C(C6)O5)(C)C(=O)O)C)C)C)(C)C)O C[C@]12CCC(C(C1CC[C@@]3(C2C(=O)C=C4C3(CC5[C@@]6([C@H]4C[C@@](C(C6)O5)(C)C(=O)O)C)C)C)(C)C)O 0 SMIT00578 itcm_i_43919 43920 Glycyrrhetol 14226-18-7 10479222 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO 0 SMIT00579 itcm_i_43920 43921 Glycyroside 125310-04-5 44257223 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O 3 SMIT00582 itcm_i_43921 43922 Neoliquiritin 5088-75-5 22524411 C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O 2 SMIT00584 itcm_i_43922 43923 Neoisoliquiritin 22524410 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 2 SMIT00585 itcm_i_43923 43924 3-Methylhexane 589-34-4 11115931 CC[CH]C(=C)CC CC[CH]C(=C)CC 0 SMIT00586 itcm_i_43924 43925 Tetrahydrocanbinol 5957-27-7 521727 CCCCCC1CC(C2=C(C1)OC(C3=C2C=C(C=C3)C)(C)C)O CCCCCC1CC(C2=C(C1)OC(C3=C2C=C(C=C3)C)(C)C)O 1 SMIT00587 itcm_i_43925 43926 Canbidiol 13956-29-1 9966641 CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@@H]2C(=C)C)C)O CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@@H]2C(=C)C)C)O 1 SMIT00588 itcm_i_43926 43927 Zeatin 1637-39-4 10585075 [3H]C1=NC2=C(C(=N1)NC/C=C(\C)/CO)NC=N2 [3H]C1=NC2=C(C(=N1)NC/C=C(\C)/CO)NC=N2 2 SMIT00589 itcm_i_43927 43928 Feroxidin 129622-85-1 5317338 CC1C[C@H](CC2=C1C(=CC(=C2)O)O)O CC1C[C@H](CC2=C1C(=CC(=C2)O)O)O 1 SMIT00590 itcm_i_43928 43929 Ethoxychelerythrine 79559-55-0 5317228 CCOC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 CCOC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 3 SMIT00593 itcm_i_43929 43930 Kalmanol 118997-92-5 189600 C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4C2[C@H]1CC4)(C)O)O)O)O)O C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4C2[C@H]1CC4)(C)O)O)O)O)O 0 SMIT00594 itcm_i_43930 43931 Eriodictyol 552-58-9 25200419 C1[C@@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC(=C(C=C3)O)O C1[C@@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC(=C(C=C3)O)O 2 SMIT00595 itcm_i_43931 43932 Clitorin 55804-74-5 24978604 C[C@H]1[C@@H]([C@H](C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H](C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O 3 SMIT00596 itcm_i_43932 43933 Elymoclavine 548-43-6 46173397 C[NH+]1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO C[NH+]1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO 2 SMIT00599 itcm_i_43933 43934 20(S)-Protopaxadiol 30636-90-9 3080644 CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C 0 SMIT00600 itcm_i_43934 43935 Ginsenoside Rh2 78214-33-2 45479218 CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C 0 SMIT00601 itcm_i_43935 43936 Malkangunin 52691-06-2 6325577 C[C@H]1CC[C@H]([C@]2([C@@]13C[C@H](C([C@@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)CO)O C[C@H]1CC[C@H]([C@]2([C@@]13C[C@H](C([C@@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)CO)O 1 SMIT00602 itcm_i_43936 43937 Suchilactone 50816-74-5 10915582 COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC 2 SMIT00603 itcm_i_43937 43938 Apoatropine 500-55-0 23624053 CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Br CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Br 1 SMIT00604 itcm_i_43938 43939 Anisodamine 17659-49-3 45357570 C1CC2CC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 C1CC2CC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 1 SMIT00605 itcm_i_43939 43940 Hancinol 108864-50-2 5317956 CC1C(C2C(=O)C1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC CC1C(C2C(=O)C1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC 1 SMIT00606 itcm_i_43940 43941 Cornuside 131189-57-6 24883586 C[C@H]1[C@H](CC2C1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4CC5C(C(O4)C)C(OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O C[C@H]1[C@H](CC2C1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4CC5C(C(O4)C)C(OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O 0 SMIT00607 itcm_i_43941 43942 Isoterchebin 58690-20-3 5089887 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O 4 SMIT00608 itcm_i_43942 43943 Lineolone 5319041 CC(=O)C1CC[C@]2([C@@]1([C@@H](CC3C2(CC=C4C3(CC[C@@H](C4)O)C)O)O)C)O CC(=O)C1CC[C@]2([C@@]1([C@@H](CC3C2(CC=C4C3(CC[C@@H](C4)O)C)O)O)C)O 0 SMIT00611 itcm_i_43943 43944 Oxypeucedanin 737-52-0 53398748 CC1(C(O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)C CC1(C(O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)C 1 SMIT00618 itcm_i_43944 43945 Robinin 301-19-9 44558988 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O 2 SMIT00627 itcm_i_43945 43946 Cyanin 523-42-2 44256718 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O 3 SMIT00629 itcm_i_43946 43947 Progesterone 257630-50-5 16401562 CC(=O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C CC(=O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 SMIT00630 itcm_i_43947 43948 Neoxanthin 14660-91-4 10908146 C/C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C C/C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C 0 SMIT00631 itcm_i_43948 43949 Sorbitol 8036-93-9 24848105 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O 0 SMIT00634 itcm_i_43949 43950 Obacunone 751-03-1 11331977 C[C@@]12CCC3[C@]4(C=CC(=O)OC(C4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C C[C@@]12CCC3[C@]4(C=CC(=O)OC(C4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C 1 SMIT00638 itcm_i_43950 43951 Tetrahydropalmatine 10097-84-4 6602555 COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC.Cl COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC.Cl 2 SMIT00639 itcm_i_43951 43952 Xanthoplanine 6872-88-4 5315336 C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C 2 SMIT00640 itcm_i_43952 43953 Isokurarinone 52483-02-0 13872451 CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)OC)O)C(=C)C)C CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)OC)O)C(=C)C)C 2 SMIT00645 | SMIT01102 itcm_i_43953 43954 Xanthohumol 569-83-5 25245735 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C 2 SMIT00652 itcm_i_43954 43955 Aucubigenin 64274-28-8 10058196 C1=COC([C@H]2[C@@H]1C(C=C2CO)O)O C1=COC([C@H]2[C@@H]1C(C=C2CO)O)O 0 SMIT00655 itcm_i_43955 43956 Sericoside 55306-04-2 49768308 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4C(C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4C(C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C 0 SMIT00657 itcm_i_43956 43957 Epigallocatechin 98032-84-9 10425234 C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O 2 SMIT00658 itcm_i_43957 43958 Malonylawobanin 88399-23-9 44256904 C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O 4 SMIT00660 | SMIT01020 itcm_i_43958 43959 Solamargine 14197-65-0 5458956 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 0 SMIT00661 itcm_i_43959 43960 Solasonine 19121-58-5 9942086 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 0 SMIT00662 itcm_i_43960 43961 Tomatidenol 546-40-7 45114619 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 C[C@@H]1CC[C@@]2(C(C3[C@@H](O2)C[C@@H]4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 0 SMIT00663 itcm_i_43961 43962 Dipterocarpol 471-69-2 10411112 CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1CCC3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1CCC3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C 0 SMIT00664 itcm_i_43962 43963 Adenosine 58-61-7 54732806 C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O)N 2 SMIT00666 itcm_i_43963 43964 Inosine 58-63-9 45109804 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C(C(C(O3)CO)O)O C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C(C(C(O3)CO)O)O 2 SMIT00667 itcm_i_43964 43965 Homoaromoline 17132-74-0 10054445 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC 4 SMIT00670 itcm_i_43965 43966 Cepharanthine 481-49-2 360849 CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 4 SMIT00671 itcm_i_43966 43967 Cycleanine 518-94-5 53486320 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=CC=C7)O3)N(CCC6=CC(=C5OC)OC)C)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=CC=C7)O3)N(CCC6=CC(=C5OC)OC)C)OC)OC 4 SMIT00672 itcm_i_43967 43968 Salvianolic Acid B 115939-25-8 56677421 C1=CC(=C(C=C1CC(C(=O)O)OC(C2C(OC3=CC(=CC(=C23)/C=C/C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(C2C(OC3=CC(=CC(=C23)/C=C/C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O 4 SMIT00673 itcm_i_43968 43969 Cryptotanshinone 35825-57-1 25181389 C[C@H]1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C C[C@H]1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C 1 SMIT00674 itcm_i_43969 43970 Salvianolic Acid A 96574-01-5 9913656 C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C\C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C\C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O 3 SMIT00681 itcm_i_43970 43971 Salvianolic Acid C 115841-09-3 5321087 C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O 4 SMIT00682 itcm_i_43971 43972 Brahmic Acid 18449-41-7 258809 CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O 0 SMIT00684 itcm_i_43972 43973 Procyanidin B2 29106-49-8 17751036 C1[C@H]([C@@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT00687 itcm_i_43973 43974 Madasiatic Acid 26532-66-1 5319181 C[C@@H]1[C@H]2C3=CCC4[C@](C3(CC[C@]2(CCC1C)C(=O)O)C)(C[C@H](C5[C@@]4(CC([C@@H](C5(C)C)O)O)C)O)C C[C@@H]1[C@H]2C3=CCC4[C@](C3(CC[C@]2(CCC1C)C(=O)O)C)(C[C@H](C5[C@@]4(CC([C@@H](C5(C)C)O)O)C)O)C 0 SMIT00689 itcm_i_43974 43975 Asiaticoside 16830-15-2 53399209 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)C)O)O)O)O)O.CC1C(C(C(C(O1)O)O)O)O CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)C)O)O)O)O)O.CC1C(C(C(C(O1)O)O)O)O 0 SMIT00690 itcm_i_43975 43976 Acetylcholine 51-84-3 5315629 CC(=O)OCC[N+](C)(C)C.[OH-] CC(=O)OCC[N+](C)(C)C.[OH-] 0 SMIT00692 itcm_i_43976 43977 Solanocapsine 639-86-1 9932453 C[C@@H]1C[C@@]2(C([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O C[C@@H]1C[C@@]2(C([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O 0 SMIT00693 itcm_i_43977 43978 Silydianin 29782-68-1 49775709 COC1=C(C=CC(=C1)C2[C@H]3C[C@@]4([C@@H](C2CO4)C(=C3)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O COC1=C(C=CC(=C1)C2[C@H]3C[C@@]4([C@@H](C2CO4)C(=C3)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O 2 SMIT00694 itcm_i_43978 43979 Silychristin 33889-69-9 4481797 COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O 3 SMIT00695 itcm_i_43979 43980 Silymonin 70815-31-5 42608131 COC1=C(C=CC(=C1)C2C3CO[C@@]4(C3C=C(C2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O COC1=C(C=CC(=C1)C2C3CO[C@@]4(C3C=C(C2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 2 SMIT00696 itcm_i_43980 43981 Paxatriol 32791-84-7 12313936 C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C 0 SMIT00698 itcm_i_43981 43982 Paxydol 72800-72-7 10825263 CCCCCCC[C@@H]1[C@H](O1)CC#CC#CC(C=C)O CCCCCCC[C@@H]1[C@H](O1)CC#CC#CC(C=C)O 0 SMIT00699 itcm_i_43982 43983 Laxogenin 1177-71-5 11743436 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 SMIT00704 itcm_i_43983 43984 Macrostemonoside D 143049-27-8 11968716 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H](C([C@H](O7)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H](C([C@H](O7)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 0 SMIT00706 itcm_i_43984 43985 Macrostemonoside E 151140-39-5 11968717 CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT00707 itcm_i_43985 43986 Harpagide 1835927 54748480 CC1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O CC1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 SMIT00709 itcm_i_43986 43987 Asperuloside 14259-45-1 11968866 CC(=O)OCC1=C[C@]2(C3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=O)OCC1=C[C@]2(C3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 0 SMIT00715 itcm_i_43987 43988 Glycitein 40957-83-3 11994876 [2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)[2H])OC)O)[2H])[2H])[2H])O)[2H] [2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)[2H])OC)O)[2H])[2H])[2H])O)[2H] 3 SMIT00729 itcm_i_43988 43989 Trillin 14144-06-0 56940693 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C)C)C)OC1 0 SMIT00730 itcm_i_43989 43990 Corynoline 18797-79-0 6913599 [2H]C1C(C2(C(C3=CC4=C(C=C13)OCO4)N(C(C5=C2C=CC6=C5OCO6)([2H])[2H])C)C)O [2H]C1C(C2(C(C3=CC4=C(C=C13)OCO4)N(C(C5=C2C=CC6=C5OCO6)([2H])[2H])C)C)O 2 SMIT00734 itcm_i_43990 43991 Acetylcorynoline 18797-80-3 5315913 CC(=O)OC1CC2=CC3=C(C=C2[C@H]4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 CC(=O)OC1CC2=CC3=C(C=C2[C@H]4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3 2 SMIT00738 itcm_i_43991 43992 Solanine 20562-02-1 54605356 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl 0 SMIT00741 itcm_i_43992 43993 Thalidezine 18251-36-0 10627884 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC 4 SMIT00743 itcm_i_43993 43994 Chenodeoxycholic Acid 474-25-9 54612577 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[+] C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[+] 0 SMIT00745 itcm_i_43994 43995 Casuarinin 79786-01-9 13834145 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O 5 SMIT00750 itcm_i_43995 43996 Ellipticine 519-23-3 5288156 CC1=C2C=C[NH+]=CC2=C(C3=C1NC4=CC=CC=C43)C CC1=C2C=C[NH+]=CC2=C(C3=C1NC4=CC=CC=C43)C 4 SMIT00751 itcm_i_43996 43997 Punicalagin 65995-63-3 24978505 C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=CC(=C(C(=C3O)O)O)C(=O)O1)C(=C92)C(=O)O8)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=CC(=C(C(=C3O)O)O)C(=O)O1)C(=C92)C(=O)O8)O)O)O)O)O)O)O 8 SMIT00752 itcm_i_43997 43998 Anoine 1862-41-5 3462225 C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 2 SMIT00753 itcm_i_43998 43999 Isoliensinine 6817-41-0 10100278 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC 4 SMIT00754 itcm_i_43999 44000 Colchicoside 477-29-2 10030376 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT00763 itcm_i_44000 44001 Ent-17-Norkauran-16-One 1224-42-6 24883669 C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)C(=O)C4)(C)C C[C@@]12CCCC([C@H]1CCC34C2CCC(C3)C(=O)C4)(C)C 0 SMIT00766 itcm_i_44001 44002 Sesamolin 526-07-8 585998 C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 2 SMIT00770 itcm_i_44002 44003 Gmelofuran 11791469 C[C@@H]1C[C@H]2[C@@H](CC(=O)C3=COC(=C23)C1=O)C(C)C C[C@@H]1C[C@H]2[C@@H](CC(=O)C3=COC(=C23)C1=O)C(C)C 1 SMIT00781 itcm_i_44003 44004 Isoagarotetrol 5320522 C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H](C([C@@H]([C@@H]3O)O)O)O C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H](C([C@@H]([C@@H]3O)O)O)O 2 SMIT00782 itcm_i_44004 44005 Debilone 26808-51-5 5316407 CC1CC(=O)C=C2C1([C@H]3[C@H](C3(C)C)CC2O)C CC1CC(=O)C=C2C1([C@H]3[C@H](C3(C)C)CC2O)C 0 SMIT00785 itcm_i_44005 44006 Strictinin 517-46-4 9874083 C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O 3 SMIT00789 itcm_i_44006 44007 Isobutyric Acid 79-31-2 168034 CC(C)C(=O)[O-].[NH4+] CC(C)C(=O)[O-].[NH4+] 0 SMIT00793 itcm_i_44007 44008 Cyropicrin 35730-78-0 10337669 C=C1C[C@@H](C2[C@@H]([C@@H]3[C@H]1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO C=C1C[C@@H](C2[C@@H]([C@@H]3[C@H]1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO 0 SMIT00797 itcm_i_44008 44009 Putrescine 1071-98-3 5351466 C(CCN)CN.Cl C(CCN)CN.Cl 0 SMIT00800 itcm_i_44009 44010 Ginkgolide A 15291-75-5 45358009 C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O 0 SMIT00803 itcm_i_44010 44011 Saporin 20310-89-8 44566546 C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 3 SMIT00805 itcm_i_44011 44012 Ganodermadiol 104700-96-1 9980708 CC(CC/C=C(\C)/CO)C1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C CC(CC/C=C(\C)/CO)C1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT00806 itcm_i_44012 44013 Vitamin B6 65-23-6 644168 CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-] CC1=NC=C(C(=C1O)C=O)COP(=O)([O-])[O-] 1 SMIT00808 itcm_i_44013 44014 Hyoscine 138-12-5 | 64069-66-2 22833499 CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br 1 SMIT00817 | SMIT01679 itcm_i_44014 44015 Pseudotropine 135-97-7 11859618 C[NH+]1[C@@H]2CC[C@H]1CC(C2)O C[NH+]1[C@@H]2CC[C@H]1CC(C2)O 0 SMIT00818 itcm_i_44015 44016 Sciadopitysin 521-34-6 5321185 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(O5)C=C(C=C6)OC)OC COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(O5)C=C(C=C6)OC)OC 6 SMIT00819 itcm_i_44016 44017 Vitetrifolin C 5315262 CC1C(C=C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C CC1C(C=C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C 1 SMIT00829 itcm_i_44017 44018 Cimicifugoside 66176-93-0 54750570 CC1CC2(C3C(O3)(C(O2)O)C)OC4C1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C CC1CC2(C3C(O3)(C(O2)O)C)OC4C1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C 0 SMIT00837 itcm_i_44018 44019 Cimigenol 3779-59-7 23504335 CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O 0 SMIT00838 itcm_i_44019 44020 Cimiside E 10371422 C[C@@H]1C[C@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=C)C C[C@@H]1C[C@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=C)C 0 SMIT00839 itcm_i_44020 44021 Protopaxadiol 2138499 24883931 CC(=CCCC(C)(C1CC[C@@]2(C1C(CC3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C CC(=CCCC(C)(C1CC[C@@]2(C1C(CC3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C 0 SMIT00848 itcm_i_44021 44022 Notoginsenoside R1 80418-24-2 | 80418-24-2 53399243 CC1C(C(C(OC1OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)CO)O)O.C1C(C(C(C(O1)O)O)O)O CC1C(C(C(OC1OC2CC3(C(CC(C4C3(CCC4C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C6(C2C(C(CC6)O)(C)C)C)C)CO)O)O.C1C(C(C(C(O1)O)O)O)O 0 SMIT00849 | SMIT00975 itcm_i_44022 44023 Citrostadienol 25245448 C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C 0 SMIT00850 itcm_i_44023 44024 Rubricauloside 134018-84-1 6325929 CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O[C@H]3[C@@H](C(C[C@H](O3)CO[C@H]4[C@@H](C(CO4)(CO)O)O)(O)O)O CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O[C@H]3[C@@H](C(C[C@H](O3)CO[C@H]4[C@@H](C(CO4)(CO)O)O)(O)O)O 2 SMIT00854 itcm_i_44024 44025 Kainic Acid 487-79-6 11954253 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O.O CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O.O 0 SMIT00857 itcm_i_44025 44026 2Alpha,5Alpha-Dihydroxy-7Beta,9Alpha,10Beta,13Alpha-Tetraacetoxy-4(20),11-Taxadiene 5316830 CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C 0 SMIT00870 itcm_i_44026 44027 2-Methyl-Butanoic Acid 600-07-7 450639 CCC([11CH3])C(=O)O CCC([11CH3])C(=O)O 0 SMIT00921 itcm_i_44027 44028 14-Deoxy-11,12-Didehydroandrographolide 42895-58-9 9905648 C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O 0 SMIT00940 itcm_i_44028 44029 Methylprotodioscin 54522-52-0 6712585 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CC[C@@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CC[C@@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC 0 SMIT00956 itcm_i_44029 44030 Notoginsenosider2 11968801 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C 0 SMIT00976 itcm_i_44030 44031 Quercetin-3-Rhamnoside-7-Glucoside 6325870 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O 3 SMIT00988 itcm_i_44031 44032 Ganoderic Acid Ma 108026-89-7 14193987 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 SMIT01004 itcm_i_44032 44033 Ganoderic Acid Mc 108026-91-1 5317500 CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O 0 SMIT01005 itcm_i_44033 44034 (-)-5'-Methoxyisolariciresinol 5319458 COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO 2 SMIT01030 itcm_i_44034 44035 Methylcinmate 1754-62-7 53433070 CCC(=CC1=CC=CC=C1)C(=O)[O-] CCC(=CC1=CC=CC=C1)C(=O)[O-] 1 SMIT01036 itcm_i_44035 44036 Saikosaponin B1 58558-08-0 | 58316-41-9 | 58558-09-1 44202893 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 SMIT01044 | SMIT01045 | SMIT01046 | SMIT01047 itcm_i_44036 44037 Notracheloside 5320221 COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT01048 itcm_i_44037 44038 11Alpha-Methoxysaikosaponin F 11968743 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CCCC7)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CCCC7)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O 0 SMIT01053 itcm_i_44038 44039 Triptonoterpene Methyl Ether 5322142 CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)C)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)C)C)O 1 SMIT01059 itcm_i_44039 44040 Isorhamnetin,3-O-Rutinoside 17751019 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 SMIT01069 itcm_i_44040 44041 24-Hydroxyglycyrrhetic Acid 5318220 C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O 0 SMIT01072 itcm_i_44041 44042 P-Glucosyloxymandelonitrile 11972362 CC(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O CC(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT01074 itcm_i_44042 44043 5Alpha-Stigmastan-3,6-Dione 10025616 CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)C4[C@@]3(CCC(=O)C4)C)C)C(C)C CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)C4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 SMIT01076 itcm_i_44043 44044 Uridine Diphosphate Glucose 133-89-1 53477679 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O 1 SMIT01080 itcm_i_44044 44045 Monomethyl Lithospermate 5319877 COC(=O)C1[C@@H](OC2=C(C=CC(=C12)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O COC(=O)C1[C@@H](OC2=C(C=CC(=C12)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O 3 SMIT01123 itcm_i_44045 44046 Scandoside Methyl Ester 27530-67-2 11968747 COC(=O)C1=COC(C2C1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=COC(C2C1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT01139 itcm_i_44046 44047 3-Methoxycinmaldehyde 56578-36-0 25021887 COC1=CC=CC=C1/C=C\C=O COC1=CC=CC=C1/C=C\C=O 1 SMIT01146 itcm_i_44047 44048 7,8-Dehydropenstemoside 11338644 CC1=C[C@H]([C@@]2([C@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O CC1=C[C@H]([C@@]2([C@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 SMIT01148 itcm_i_44048 44049 3-O-Feruloylquinic,Acid 62929-69-5 10133609 COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O 1 SMIT01149 | SMIT01160 itcm_i_44049 44050 Adenosine Triphosphate 11634831 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N 2 SMIT01167 itcm_i_44050 44051 13,15-Dideoxyaconitine 77757-14-3 5316668 CCN1C[C@@]2(C(CC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)O)COC CCN1C[C@@]2(C(CC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)O)COC 1 SMIT01174 itcm_i_44051 44052 12Alpha-Hydroxyevodol 5318212 C[C@@]12C(CC(C3(C14C(O4)C(=O)OC3C5=COC=C5)C)O)C67COC(=O)CC6OC(C7=C(C2=O)O)(C)C C[C@@]12C(CC(C3(C14C(O4)C(=O)OC3C5=COC=C5)C)O)C67COC(=O)CC6OC(C7=C(C2=O)O)(C)C 1 SMIT01183 itcm_i_44052 44053 Stigmasteryl Ferulate 10769701 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)OC)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)OC)C)C)C(C)C 1 SMIT01194 itcm_i_44053 44054 6'-Sipoylspinosin 5321319 COC1=CC2=C(CC1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)O)C(=O)C=C(O2)C6=CC=C(C=C6)O COC1=CC2=C(CC1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)O)C(=O)C=C(O2)C6=CC=C(C=C6)O 3 SMIT01216 itcm_i_44054 44055 Neojiangyouaconitine 126266-35-1 45114350 CCN1C[C@@]2(CCC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC CCN1C[C@@]2(CCC(C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC 1 SMIT01218 itcm_i_44055 44056 Cholesteryl Ferulate 5315843 CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)OC)C)C CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)OC)C)C 1 SMIT01219 itcm_i_44056 44057 Sophoraflavonoloside 19895-95-5 10371538 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 SMIT01221 itcm_i_44057 44058 Cycloartenol Acetate 1259-10-5 5316234 CC[C@@]12CC[C@@]3(C(CCC3([C@@H]1CCC4C2CC[C@@H](C4(C)C)OC(=O)C)C)C(C)CCCC(C)C)C CC[C@@]12CC[C@@]3(C(CCC3([C@@H]1CCC4C2CC[C@@H](C4(C)C)OC(=O)C)C)C(C)CCCC(C)C)C 0 SMIT01225 itcm_i_44058 44059 Tetrahydrocorysamine 32043-26-8 5321847 CC1C2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4 CC1C2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4 2 SMIT01227 itcm_i_44059 44060 Isomangiferolic Acid 13878-92-7 5318598 CC(CC/C=C(/C)\C(=O)O)C1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@H](C5(C)C)O)C CC(CC/C=C(/C)\C(=O)O)C1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@H](C5(C)C)O)C 0 SMIT01228 itcm_i_44060 44061 Methyl Trametenolate 10073460 CC(=CCCC(C1CC[C@@]2(C1(CCC3=C2CC[C@@H]4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC)C CC(=CCCC(C1CC[C@@]2(C1(CCC3=C2CC[C@@H]4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC)C 0 SMIT01237 itcm_i_44061 44062 Acetophenone 98-86-2 11457690 [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C)[2H])[2H] [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C)[2H])[2H] 1 SMIT01248 itcm_i_44062 44063 Acutumine 44144274 CN1CC[C@]23[C@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC CN1CC[C@]23[C@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC 0 SMIT01252 itcm_i_44063 44064 Aesculin 16211025 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O 2 SMIT01253 itcm_i_44064 44065 Agarol 5956-13-8 5316735 CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C 1 SMIT01255 itcm_i_44065 44066 Ailanthinone 11754815 CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C([C@@]3(C4C2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](C([C@@]3(C4C2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C 0 SMIT01257 itcm_i_44066 44067 Ajugasterone C 11856265 CC(C)CC[C@H]([C@@](C)(C1CC[C@@]2([C@@]1(C[C@H](C3C2=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O CC(C)CC[C@H]([C@@](C)(C1CC[C@@]2([C@@]1(C[C@H](C3C2=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O 0 SMIT01260 itcm_i_44067 44068 Alizarin 72-48-0 25021982 CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[+] CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5Cl.[+] 4 SMIT01262 itcm_i_44068 44069 Allantoin 97-59-6 6852197 C1(=O)C(=NC(=O)N1)NC(=O)N C1(=O)C(=NC(=O)N1)NC(=O)N 0 SMIT01263 itcm_i_44069 44070 Alliin 44229092 C=CCS(=O)CC(C(=O)[O-])[NH3+] C=CCS(=O)CC(C(=O)[O-])[NH3+] 0 SMIT01264 itcm_i_44070 44071 Andrographolide 5508-58-7 45358107 C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2/C=C/C3[C@@H](COC3=O)O)(C)CO)O C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)C2/C=C/C3[C@@H](COC3=O)O)(C)CO)O 0 SMIT01269 itcm_i_44071 44072 Anemoside A3 6325443 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C([C@]2(C)CO)CCC4(C3CCC5[C@]4(CCC6(C5C(CC6)C(=C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C([C@]2(C)CO)CCC4(C3CCC5[C@]4(CCC6(C5C(CC6)C(=C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O 0 SMIT01271 itcm_i_44072 44073 Anemoside B4 11968645 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C([C@]2(C)CO)CCC4(C3CCC5[C@]4(CCC6(C5C(CC6)C(=C)C)C(=O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C([C@]2(C)CO)CCC4(C3CCC5[C@]4(CCC6(C5C(CC6)C(=C)C)C(=O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O 0 SMIT01272 itcm_i_44073 44074 Archangelicin 53297351 C/C=C(\C)/C(=O)OC(C)(C)C1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C=C(C)C C/C=C(\C)/C(=O)OC(C)(C)C1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C=C(C)C 2 SMIT01274 itcm_i_44074 44075 Astragalin 480-10-4 44258797 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O 3 SMIT01279 itcm_i_44075 44076 Atisine 44152935 C[C@@]12CCC[C@@]3([C@@H]1CCC45[C@H]3C[C@H](CC4)C(=O)C5O)C6N(C2)CCO6 C[C@@]12CCC[C@@]3([C@@H]1CCC45[C@H]3C[C@H](CC4)C(=O)C5O)C6N(C2)CCO6 0 SMIT01280 itcm_i_44076 44077 Atropine 51-55-8 24847973 CN\1C=CC=C/C1=C\[NH+]=O.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[Cl-] CN\1C=CC=C/C1=C\[NH+]=O.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[Cl-] 1 SMIT01286 itcm_i_44077 44078 Aucubin 479-98-1 45358109 C1C(C2C(C1O)C=COC2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO C1C(C2C(C1O)C=COC2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 0 SMIT01287 itcm_i_44078 44079 Avicularin 572-30-5 49766656 COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C4=CC(=C(C=C4)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C4=CC(=C(C=C4)O)O)O 3 SMIT01288 itcm_i_44079 44080 Baicalin 21967-41-9 44258403 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O)O 3 SMIT01290 itcm_i_44080 44081 Benzaldehyde 100-52-7 20375919 C1=CC=C(C=C1)C=O.C1=CC=C(C=C1)C=O C1=CC=C(C=C1)C=O.C1=CC=C(C=C1)C=O 2 SMIT01291 itcm_i_44081 44082 Benzothiazole 95-16-9 384525 CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)N CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)N 3 SMIT01292 itcm_i_44082 44083 Benzyl Alcohol 100-51-6 11062333 C1=CC=C(C=C1)C[18OH] C1=CC=C(C=C1)C[18OH] 1 SMIT01293 itcm_i_44083 44084 Bergenin 477-90-7 24982180 COC1=C(C=C2C(=C1O)[C@H]3C([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O COC1=C(C=C2C(=C1O)[C@H]3C([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O 1 SMIT01295 itcm_i_44084 44085 Betulin 473-98-3 51340201 CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO 0 SMIT01296 itcm_i_44085 44086 Betulildehyde 317607 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O 0 SMIT01297 itcm_i_44086 44087 Biotin 56940701 C1C2=C([C@@H](S1)CCCCC(=O)O)NC(=O)N2 C1C2=C([C@@H](S1)CCCCC(=O)O)NC(=O)N2 1 SMIT01298 itcm_i_44087 44088 Borneol 507-70-0 44630107 CC1([C@@H]2CCC1([C@H](C2)O)C)C CC1([C@@H]2CCC1([C@H](C2)O)C)C 0 SMIT01299 itcm_i_44088 44089 Bornyl Acetate 79-49-3 | 76-49-3 44630108 CC(=O)O[C@H]1C[C@H]2CCC1(C2(C)C)C CC(=O)O[C@H]1C[C@H]2CCC1(C2(C)C)C 0 SMIT01300 | SMIT02568 itcm_i_44089 44090 Britanin 11875880 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2 0 SMIT01301 itcm_i_44090 44091 Bruceantinol 44584511 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT01302 itcm_i_44091 44092 Bruceine B 25514-29-8 10073874 CC1=C(C(=O)C[C@]2(C1CC3[C@]45C2C([C@@H]([C@@](C4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2(C1CC3[C@]45C2C([C@@H]([C@@](C4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O 0 SMIT01305 itcm_i_44092 44093 Bruceine C 54601803 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(/C)\C(C)(C)O)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(/C)\C(C)(C)O)(OC5)C(=O)OC)O)O)C)O 0 SMIT01306 itcm_i_44093 44094 Bruceine D 21499-66-1 10454212 CC1=CC(=O)C([C@]2([C@H]1C[C@@H]3C45[C@@H]2C([C@@H](C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O CC1=CC(=O)C([C@]2([C@H]1C[C@@H]3C45[C@@H]2C([C@@H](C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O 0 SMIT01307 itcm_i_44094 44095 Bruceine E 21586-90-3 10341594 CC1=C[C@@H](C(C2([C@H]1C[C@@H]3C45C2C(C(C([C@@]4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O CC1=C[C@@H](C(C2([C@H]1C[C@@H]3C45C2C(C(C([C@@]4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O 0 SMIT01308 itcm_i_44095 44096 Bruceine G 6324853 CC1=CC(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)O)C CC1=CC(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)O)C 0 SMIT01310 itcm_i_44096 44097 Bruceine I 5315515 CCOC(=O)[C@@]12[C@@H]3CC(=O)O[C@H]4[C@]3(CO1)C([C@H](C2O)O)[C@]5(CC(=O)C(=C(C5C4)C)O)C CCOC(=O)[C@@]12[C@@H]3CC(=O)O[C@H]4[C@]3(CO1)C([C@H](C2O)O)[C@]5(CC(=O)C(=C(C5C4)C)O)C 0 SMIT01312 itcm_i_44097 44098 Bruceolide 25514-287 16745524 CC1=C(C(=O)C[C@@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O 0 SMIT01313 itcm_i_44098 44099 Camphor 464-49-3 23308299 CC1([C@H]2CCC1(C(=O)C2)C)C CC1([C@H]2CCC1(C(=O)C2)C)C 0 SMIT01318 itcm_i_44099 44100 Capillene 520-74-1 6429143 C/C=C/C=C/CC1=CC=CC=C1 C/C=C/C=C/CC1=CC=CC=C1 1 SMIT01320 itcm_i_44100 44101 Carthamidin 9879022 C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O 2 SMIT01325 itcm_i_44101 44102 Catalposide 53297355 C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 1 SMIT01329 itcm_i_44102 44103 Chrysoeriol 25203524 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-] COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-] 3 SMIT01332 itcm_i_44103 44104 Chrysophanol 481-74-3 24867638 CC1=CC2C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O CC1=CC2C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O 1 SMIT01333 itcm_i_44104 44105 Cichoriin 5088914 C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT01334 itcm_i_44105 44106 Clavatol 11633800 C[C@]12CC[C@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)O)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)O)(C)C)O 0 SMIT01344 itcm_i_44106 44107 Clavolonine 11666123 C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@H]4[C@@H]1O C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@H]4[C@@H]1O 0 SMIT01345 itcm_i_44107 44108 Colchicine 64-86-8 24848032 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC 3 SMIT01348 itcm_i_44108 44109 Columbianetin 442104 CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O CC(C)([C@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O 2 SMIT01349 itcm_i_44109 44110 Cordycepin 73-03-0 267645 C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)CO C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)CO 2 SMIT01351 itcm_i_44110 44111 Coryntheine 3000320 CO/C=C(/[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\C(=O)OC CO/C=C(/[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\C(=O)OC 2 SMIT01352 itcm_i_44111 44112 Crotonoside 7073848 C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O)N C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O)N 2 SMIT01353 itcm_i_44112 44113 Cryptopine 482-74-6 371229 COC1=C(C=C2C(=C1)CCNCC3=C(CC2=O)C=CC4=C3OCO4)OC COC1=C(C=C2C(=C1)CCNCC3=C(CC2=O)C=CC4=C3OCO4)OC 2 SMIT01355 itcm_i_44113 44114 Cucurbitacin E 25245182 CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C=C(C(=O)C4(C)C)[O-])C)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C=C(C(=O)C4(C)C)[O-])C)C)C)O)O 0 SMIT01356 itcm_i_44114 44115 Cucurbitine 11029875 C1CNC[C@@]1(C(=O)O)N C1CNC[C@@]1(C(=O)O)N 0 SMIT01357 itcm_i_44115 44116 Curculigoside 85643-19-2 53399252 CCC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O.COC1=CC(=CC=C1)OC CCC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O.COC1=CC(=CC=C1)OC 2 SMIT01359 itcm_i_44116 44117 Curcumin 485-37-7 44629981 CC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC CC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC 2 SMIT01361 itcm_i_44117 44118 Cyanidin 25202542 C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O)O)[O-] C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O)O)[O-] 1 SMIT01363 itcm_i_44118 44119 Cyasterone 17086-76-9 44201988 C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)(C2CC[C@@]3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)(C2CC[C@@]3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O 0 SMIT01364 itcm_i_44119 44120 Cycloartenol 45109773 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT01365 itcm_i_44120 44121 Cycloastragenol 78574-94-4 53486374 C[C@]12CCC34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O C[C@]12CCC34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O 0 SMIT01366 itcm_i_44121 44122 Dauricine 524-17-4 45358120 CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC 4 SMIT01371 itcm_i_44122 44123 Dehydroevodiamine 67909-49-3 156372 C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 4 SMIT01372 itcm_i_44123 44124 7-Dehydrostigmasterol 52931386 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C 0 SMIT01375 itcm_i_44124 44125 Delavaconitine 1356-52-1 5316477 CCN1CC2CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC CCN1CC2CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC 1 SMIT01376 itcm_i_44125 44126 Delphin 44256888 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O 3 SMIT01377 itcm_i_44126 44127 Dibenzofuran 132-64-9 22185316 C1=CC=C2C(=C1)C=CO2.C1=CC=C2C(=C1)C=CO2 C1=CC=C2C(=C1)C=CO2.C1=CC=C2C(=C1)C=CO2 4 SMIT01378 itcm_i_44127 44128 Dibutyl Phthalate 87-74-2 171810 CCCCO[14C](=O)C1=CC=CC=C1[14C](=O)OCCCC CCCCO[14C](=O)C1=CC=CC=C1[14C](=O)OCCCC 1 SMIT01379 itcm_i_44128 44129 Dihydrocarveol 56840872 C[C@@H]1CCC(C[C@H]1O)C(=C)C C[C@@H]1CCC(C[C@H]1O)C(=C)C 0 SMIT01380 itcm_i_44129 44130 Dioscin 19057-60-4 52931449 CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)O[C@]8(CC[C@H](CO8)C)C CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)O[C@]8(CC[C@H](CO8)C)C 0 SMIT01383 itcm_i_44130 44131 Diosmin 53384378 C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 3 SMIT01384 itcm_i_44131 44132 Dopamine 11993858 [2H]C1=C(C(=C(C(=C1CCN)[2H])O)O)[2H] [2H]C1=C(C(=C(C(=C1CCN)[2H])O)O)[2H] 1 SMIT01386 itcm_i_44132 44133 Dryobalanone 17939-10-5 5316971 CC(=CCC[C@](CO)(C1CCC2([C@@H]1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C CC(=CCC[C@](CO)(C1CCC2([C@@H]1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C 0 SMIT01387 itcm_i_44133 44134 Echinopsine 83-54-5 24189640 CN1C=CC(=O)C2=CC=CC=C21.Cl CN1C=CC(=O)C2=CC=CC=C21.Cl 2 SMIT01391 itcm_i_44134 44135 Embinin 44559811 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O 3 SMIT01395 itcm_i_44135 44136 Erythrodiol 17751007 C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O 0 SMIT01403 itcm_i_44136 44137 Ethyl Acetate 141-78-6 3033865 CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl 2 SMIT01405 itcm_i_44137 44138 Eugeniin 49777202 C1[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 5 SMIT01407 itcm_i_44138 44139 Evodiamine 518-17-2 6971167 CN1[C@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 CN1[C@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 3 SMIT01413 itcm_i_44139 44140 Evodol 22318-10-1 5317305 C[C@@]12C(CCC3([C@]14C(O4)C(=O)OC3C5=COC=C5)C)C67COC(=O)CC6OC(C7=C(C2=O)O)(C)C C[C@@]12C(CCC3([C@]14C(O4)C(=O)OC3C5=COC=C5)C)C67COC(=O)CC6OC(C7=C(C2=O)O)(C)C 1 SMIT01415 itcm_i_44140 44141 Faradiol 5317314 CC1=CC[C@@]2(CCC3([C@@H](C2C1)C(CC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C)C CC1=CC[C@@]2(CCC3([C@@H](C2C1)C(CC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C)C 0 SMIT01416 itcm_i_44141 44142 Farrerol 11093171 CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)O)O CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)O)O 2 SMIT01417 itcm_i_44142 44143 Fenchone 7787-20-4 2794921 C[C@@]12CCC(C1)C(C2=O)(C)C C[C@@]12CCC(C1)C(C2=O)(C)C 0 SMIT01419 itcm_i_44143 44144 Ferruginol 521330 CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O 1 SMIT01420 itcm_i_44144 44145 Flavocommelin 44258346 COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O 3 SMIT01422 itcm_i_44145 44146 Fraxin 7275751 COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O 2 SMIT01423 itcm_i_44146 44147 Fructose 56947165 C([C@@H]1[C@H]([C@@H](C(=CO)O1)O)O)O C([C@@H]1[C@H]([C@@H](C(=CO)O1)O)O)O 0 SMIT01424 itcm_i_44147 44148 2-Furaldehyde 25201088 C1=C(OC=C1COP(=O)([O-])[O-])C=O C1=C(OC=C1COP(=O)([O-])[O-])C=O 1 SMIT01425 itcm_i_44148 44149 Gaillardin 312136 CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2 CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2 0 SMIT01426 itcm_i_44149 44150 Glaucine 475-81-0 1078819 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC 2 SMIT01432 itcm_i_44150 44151 Glyuranolide 123914-44-3 5317769 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C 0 SMIT01433 itcm_i_44151 44152 Guvacine 498-96-4 11957555 C1CNCC(=C1)C(=O)O.Cl C1CNCC(=C1)C(=O)O.Cl 0 SMIT01435 itcm_i_44152 44153 Gypenoside Xvii 45479307 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)OC6[C@H]([C@@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)OC6[C@H]([C@@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C 0 SMIT01437 itcm_i_44153 44154 Gypsogenin 44451366 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)O)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)O)O 0 SMIT01438 itcm_i_44154 44155 Harmine 442-51-3 5462124 CC1=NC=CC2=C1NC3=C2C=CC(=C3)O[11CH3] CC1=NC=CC2=C1NC3=C2C=CC(=C3)O[11CH3] 3 SMIT01439 itcm_i_44155 44156 Helveticoside 630-64-8 6713955 C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O 0 SMIT01440 itcm_i_44156 44157 Hinesol 23811-08-7 11379068 C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C 0 SMIT01445 itcm_i_44157 44158 Hirsuteine 5318054 CO/C=C(/[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\C(=O)OC CO/C=C(/[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\C(=O)OC 2 SMIT01446 itcm_i_44158 44159 Hordatine B 10502-21-3 5281114 COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N 2 SMIT01447 itcm_i_44159 44160 Hordenine 539-15-1 77147 CN(C)CCC1=CC=C(C=C1)O.OS(=O)(=O)O CN(C)CCC1=CC=C(C=C1)O.OS(=O)(=O)O 1 SMIT01448 itcm_i_44160 44161 Hyoscyamine 23622704 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.OS(=O)(=O)O CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.OS(=O)(=O)O 1 SMIT01449 itcm_i_44161 44162 Hyperin 482-36-0 54758589 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-] C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-] 3 SMIT01450 | SMIT01694 itcm_i_44162 44163 Indigotin 5354391 C1=CC=C2C(=C1)C(=O)/C(=C/3\C(=O)C4=CC=CC=C4N3)/N2 C1=CC=C2C(=C1)C(=O)/C(=C/3\C(=O)C4=CC=CC=C4N3)/N2 2 SMIT01453 itcm_i_44163 44164 Inokosterone 10162877 CC(CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO CC(CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO 0 SMIT01454 itcm_i_44164 44165 Iridin 491-74-7 44257360 COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O 3 SMIT01455 itcm_i_44165 44166 Isocorynoxeine 5316103 CO/C=C(\[C@H]1CC2C3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC CO/C=C(\[C@H]1CC2C3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC 1 SMIT01458 itcm_i_44166 44167 Isoquercitrin 21637-25-2 57339948 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(OC4O)CO)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(OC4O)CO)O)O)O)O 3 SMIT01465 itcm_i_44167 44168 Isoschaftoside 52012-29-0 44257699 C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O 3 SMIT01467 itcm_i_44168 44169 Isoxanthopterin 57336529 C1=NC2C(NC1=O)N=C(NC2=O)N C1=NC2C(NC1=O)N=C(NC2=O)N 0 SMIT01470 itcm_i_44169 44170 Jujuboside A 53399223 CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O 0 SMIT01472 itcm_i_44170 44171 Jujuboside B 45358134 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CCC4([C@@H]5CCC6[C@H]7[C@@](C[C@]8(OC[C@]7(O8)CC6[C@@]5(CC[C@H]4C3(C)C)C)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CCC4([C@@H]5CCC6[C@H]7[C@@](C[C@]8(OC[C@]7(O8)CC6[C@@]5(CC[C@H]4C3(C)C)C)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 SMIT01473 itcm_i_44171 44172 Kinetin 409735 C1=COC(=C1)CNC2=NC=NC3=NC=NC32 C1=COC(=C1)CNC2=NC=NC3=NC=NC32 1 SMIT01475 itcm_i_44172 44173 Lactiflorin 5318917 CC12CC3C4(CC1C4(C(=O)O2)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@H]([C@@H]([C@H](OC6O3)CO)O)O CC12CC3C4(CC1C4(C(=O)O2)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@H]([C@@H]([C@H](OC6O3)CO)O)O 1 SMIT01478 itcm_i_44173 44174 Liensinine 2586-96-1 11621414 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC 4 SMIT01481 itcm_i_44174 44175 Linderene 5319036 CC1=COC2=C1[C@@H](C3C(=C)C4CC4[C@@]3(C2)C)O CC1=COC2=C1[C@@H](C3C(=C)C4CC4[C@@]3(C2)C)O 1 SMIT01487 itcm_i_44175 44176 Lobelanine 5319058 CN1CC(CCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 CN1CC(CCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 2 SMIT01489 itcm_i_44176 44177 Lobeline 9932695 CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O.OS(=O)(=O)O CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O.OS(=O)(=O)O 2 SMIT01490 itcm_i_44177 44178 Loganin 16212335 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT01491 itcm_i_44178 44179 Lonicerin 16724248 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT01492 | SMIT02657 itcm_i_44179 44180 Lupenone 17751023 CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C)C)C)(C)C)C CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C)C)C)(C)C)C 0 SMIT01493 itcm_i_44180 44181 Lycoclavanin 5319120 C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5C4(C[C@H]([C@H](C5(C)C)O)O)C)C2)(CCC([C@]3(C)CO)O)C C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5C4(C[C@H]([C@H](C5(C)C)O)O)C)C2)(CCC([C@]3(C)CO)O)C 0 SMIT01494 itcm_i_44181 44182 Lycopodine 23304479 C[C@H]1C[C@@H]2CC(=O)C3CCCN4[C@@]3(C1)[C@@H]2CCC4 C[C@H]1C[C@@H]2CC(=O)C3CCCN4[C@@]3(C1)[C@@H]2CCC4 0 SMIT01495 itcm_i_44182 44183 Macrostemonoside J 10011074 C[C@H]1C2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1C2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 SMIT01497 itcm_i_44183 44184 Macrostemonoside L 10418326 CC1=C(OC2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT01498 itcm_i_44184 44185 Magnocurarine 5319196 C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[O-])O)OC)C C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)[O-])O)OC)C 2 SMIT01499 itcm_i_44185 44186 Mangiferin 4773-96-0 24728731 CCC1C(C(C(CO1)O)O)O.C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O CCC1C(C(C(CO1)O)O)O.C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O 3 SMIT01501 itcm_i_44186 44187 Matairesinol 11631883 COC1=C(C=CC(=C1)[13CH2][C@H]2CO[13C](=O)[C@@H]2[13CH2]C3=CC(=C(C=C3)O)OC)O COC1=C(C=CC(=C1)[13CH2][C@H]2CO[13C](=O)[C@@H]2[13CH2]C3=CC(=C(C=C3)O)OC)O 2 SMIT01505 itcm_i_44187 44188 N-Methyltyramine 370-98-9 25202330 C[NH2+]CCC1=CC=C(C=C1)O C[NH2+]CCC1=CC=C(C=C1)O 1 SMIT01512 itcm_i_44188 44189 Mimengoside B 11968773 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)OC)C)C)C)O)CO)O)O)O 0 SMIT01515 itcm_i_44189 44190 Munjistin 54740334 C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)[O-])C(=O)O)O C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)[O-])C(=O)O)O 2 SMIT01518 itcm_i_44190 44191 rcissin 604-80-8 44258019 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O 3 SMIT01523 itcm_i_44191 44192 Neferine 2292-16-2 398793 CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC 4 SMIT01524 itcm_i_44192 44193 Neoandrographolide 24980083 C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 SMIT01525 itcm_i_44193 44194 Neoglucobrassicin 20843321 CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 SMIT01531 itcm_i_44194 44195 Neohesperidin 45358138 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 2 SMIT01532 itcm_i_44195 44196 Novacine 12314413 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 1 SMIT01541 itcm_i_44196 44197 Nuciferine 3380329 CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)OC)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)OC)OC 2 SMIT01542 itcm_i_44197 44198 Ocimene 13877-91-3 6434062 CC(C)/C=C/C=C(\C)/C=C CC(C)/C=C/C=C(\C)/C=C 0 SMIT01544 itcm_i_44198 44199 Paeonolide 72520-92-4 53384409 CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O 1 SMIT01551 itcm_i_44199 44200 Patchoulenone 5986-54-9 11820688 C[C@@H]1CC[C@H]2C(=O)C3=C(CCC13C2(C)C)C C[C@@H]1CC[C@H]2C(=O)C3=C(CCC13C2(C)C)C 0 SMIT01553 itcm_i_44200 44201 Patrinoside 53962-20-2 4490287 CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O 0 SMIT01555 itcm_i_44201 44202 Peiminine 10387952 C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)CC5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)CC5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O 0 SMIT01556 itcm_i_44202 44203 1,2,3,4,6-Pentagalloylglucose 60768-30-1 446509 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O 5 SMIT01561 itcm_i_44203 44204 Phenylacetaldehyde 122-78-1 10441698 [2H][13C](=O)CC1=CC=CC=C1 [2H][13C](=O)CC1=CC=CC=C1 1 SMIT01563 itcm_i_44204 44205 Phillyrin 53395135 COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC 2 SMIT01565 itcm_i_44205 44206 Phorbol 17673-25-5 24832117 C[C@@H]1[C@H]([C@@]2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O C[C@@H]1[C@H]([C@@]2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O 0 SMIT01566 itcm_i_44206 44207 Picrocrocin 22833654 CC1=C(C(C[C@@H](C1)O[C@H]2C([C@H](C([C@H](O2)CO)O)O)O)(C)C)C=O CC1=C(C(C[C@@H](C1)O[C@H]2C([C@H](C([C@H](O2)CO)O)O)O)(C)C)C=O 0 SMIT01568 itcm_i_44207 44208 Picroside I 39012-20-9 45358142 C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@]4(O5)CO)O)O)O)O C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@]4(O5)CO)O)O)O)O 1 SMIT01569 | SMIT02642 itcm_i_44208 44209 Picroside Ii 39012-20-9 | 64461-95-6 53399204 CC1C2C(C=CO1)C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O CC1C2C(C=CO1)C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O 1 SMIT01570 | SMIT02605 | SMIT02643 itcm_i_44209 44210 Piperitone Oxide 6430800 CC(C)[C@H]1CC[C@]2([C@@H](C1=O)O2)C CC(C)[C@H]1CC[C@]2([C@@H](C1=O)O2)C 0 SMIT01573 itcm_i_44210 44211 Piperol 10820744 C1OC2=C(O1)C=C(C=C2)[14CH]=O C1OC2=C(O1)C=C(C=C2)[14CH]=O 1 SMIT01574 itcm_i_44211 44212 Plenolin 6325824 C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)C([C@]3([C@H]1C=CC3=O)C)O C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)C([C@]3([C@H]1C=CC3=O)C)O 0 SMIT01579 itcm_i_44212 44213 Pseudobrucine 5320756 COC1=C(C=C2C(=C1)[C@]34CCN5C3(CC6C7[C@@H]4N2C(=O)CC7OCC=C6C5)O)OC COC1=C(C=C2C(=C1)[C@]34CCN5C3(CC6C7[C@@H]4N2C(=O)CC7OCC=C6C5)O)OC 1 SMIT01584 itcm_i_44213 44214 Pterosterone 11317614 CC(C)C(C[C@H]([C@@](C)(C1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O CC(C)C(C[C@H]([C@@](C)(C1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O 0 SMIT01586 itcm_i_44214 44215 Pulegone 89-82-7 11665448 [13CH3]C1CCC(=C([13CH3])[13CH3])C(=O)C1 [13CH3]C1CCC(=C([13CH3])[13CH3])C(=O)C1 0 SMIT01587 itcm_i_44215 44216 Purpurin 42607797 CC(=O)O[C@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C[C@H](O4)C5=CC=CC=C5)OC1(C)C CC(=O)O[C@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C[C@H](O4)C5=CC=CC=C5)OC1(C)C 2 SMIT01588 itcm_i_44216 44217 Questin 25203706 CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O 2 SMIT01590 itcm_i_44217 44218 Ranunculin 9903683 C1=CC(=O)OC1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C1=CC(=O)OC1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 0 SMIT01592 itcm_i_44218 44219 Rhamnetin 54758607 COC1=CC(=C2C(=C1)OC(=C(C2=O)[O-])C3=CC(=C(C=C3)O)O)O COC1=CC(=C2C(=C1)OC(=C(C2=O)[O-])C3=CC(=C(C=C3)O)O)O 3 SMIT01593 itcm_i_44219 44220 Rhododendrin 9883892 C[C@@H](CCC1=CC=C(C=C1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O C[C@@H](CCC1=CC=C(C=C1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 SMIT01596 itcm_i_44220 44221 Rhynchophylline 77-66-4 5318653 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT01598 itcm_i_44221 44222 Sabinene 3387-41-5 6429260 CC(C)C12CCC(=C)[C@@H]1C2 CC(C)C12CCC(=C)[C@@H]1C2 0 SMIT01603 itcm_i_44222 44223 Safrole 94-59-7 10487440 C=CC[14C]1=[14CH][14C]2=[14C]([14CH]=[14CH]1)OCO2 C=CC[14C]1=[14CH][14C]2=[14C]([14CH]=[14CH]1)OCO2 1 SMIT01605 itcm_i_44223 44224 Scopolin 11953803 COC1=C(C=C2C(=C1)CCC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC1=C(C=C2C(=C1)CCC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 1 SMIT01614 itcm_i_44224 44225 Sedoheptulose 16219957 C1[C@@H]2[C@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O.O C1[C@@H]2[C@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O.O 0 SMIT01615 itcm_i_44225 44226 Sennoside A 16218404 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT01616 itcm_i_44226 44227 Sinomenine 115-53-7 57339442 CC(=O)C1=C(C2=C(C[C@H]3[C@@H]4[C@@]2(CCN3C)CC(=O)C(=C4)OC)C=C1)O CC(=O)C1=C(C2=C(C[C@H]3[C@@H]4[C@@]2(CCN3C)CC(=O)C(=C4)OC)C=C1)O 1 SMIT01618 itcm_i_44227 44228 Smilagenin 17751043 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 0 SMIT01619 itcm_i_44228 44229 Sophoranone 4482007 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C 2 SMIT01623 itcm_i_44229 44230 Soyasapogenol B 595-15-3 44246636 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C[C@H]2O)(C)C)C C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C[C@H]2O)(C)C)C 0 SMIT01624 itcm_i_44230 44231 Spinosin 23621216 C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT01626 itcm_i_44231 44232 Stachyose 470-55-3 19706252 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O 0 SMIT01627 itcm_i_44232 44233 Stenine 11601553 CC[C@@H]1[C@@H]2CCCCN3[C@@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C CC[C@@H]1[C@@H]2CCCCN3[C@@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C 0 SMIT01628 itcm_i_44233 44234 Strictosamide 45479597 C=C[C@@H]1[C@H]2C(=CO[C@H]1O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC4CC5=C(CN4C2=O)NC6=CC=CC=C56 C=C[C@@H]1[C@H]2C(=CO[C@H]1O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC4CC5=C(CN4C2=O)NC6=CC=CC=C56 2 SMIT01631 itcm_i_44234 44235 Sweroside 14215-86-2 9906781 C=C[C@H]1[C@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=C[C@H]1[C@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT01632 itcm_i_44235 44236 Synephrine 1994/7/5 53399145 C.CCC(C1=CC=C(C=C1)O)O C.CCC(C1=CC=C(C=C1)O)O 1 SMIT01633 itcm_i_44236 44237 Syringin 24847743 COC1=CC(=CC(=C1O[C@H]2C([C@@H]([C@@H](C(O2)CO)O)O)O)OC)/C=C/CO COC1=CC(=CC(=C1O[C@H]2C([C@@H]([C@@H](C(O2)CO)O)O)O)OC)/C=C/CO 1 SMIT01634 itcm_i_44237 44238 Taraxerone 11877466 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C 0 SMIT01637 itcm_i_44238 44239 Tectoridin 611-40-5 53486253 COC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O COC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 2 SMIT01638 itcm_i_44239 44240 Tetrahydroalstonine 6974-90-4 6419959 C[C@H]1[C@@H]2CN3CCC4=C(C3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 C[C@H]1[C@@H]2CN3CCC4=C(C3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 2 SMIT01642 itcm_i_44240 44241 Thebaine 25244675 C[NH+]1CC[C@]23C4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC C[NH+]1CC[C@]23C4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC 1 SMIT01643 itcm_i_44241 44242 Thujene 6451618 CC1=CCC2([C@@H]1C2)C(C)C CC1=CCC2([C@@H]1C2)C(C)C 0 SMIT01644 itcm_i_44242 44243 Trifolin 44258737 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H]([C@H](O4)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@H]([C@H](O4)CO)O)O)O)O 3 SMIT01651 itcm_i_44243 44244 Trigonelline 6138-40-5 6419886 C[N+]1=CC=CC(=C1)C(=O)[O-].Cl C[N+]1=CC=CC(=C1)C(=O)[O-].Cl 1 SMIT01652 itcm_i_44244 44245 Triptonide 45358156 CC(C)[C@]12[C@H](O1)[C@@H]3[C@]4(O3)[C@@]5(CCC6=C([C@H]5C[C@@H]7[C@@]4(C2=O)O7)COC6=O)C CC(C)[C@]12[C@H](O1)[C@@H]3[C@]4(O3)[C@@]5(CCC6=C([C@H]5C[C@@H]7[C@@]4(C2=O)O7)COC6=O)C 0 SMIT01653 itcm_i_44245 44246 Umbelliferone 93-35-6 45358955 [2H]C1=C(C(=C(C2=C1C(=C(C(=O)O2)[2H])[2H])[2H])O)[2H] [2H]C1=C(C(=C(C2=C1C(=C(C(=O)O2)[2H])[2H])[2H])O)[2H] 2 SMIT01654 itcm_i_44246 44247 Vallesiachotamine 6442678 C/C=C(\C=O)/[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 C/C=C(\C=O)/[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 2 SMIT01655 itcm_i_44247 44248 Verbelin 548-37-8 17751048 C[C@H]1CC(=O)[C@H]2[C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1CC(=O)[C@H]2[C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT01656 itcm_i_44248 44249 Vitamin B1 44134964 CC1=C(SC=[N+]1CC2=CC(=NC(=N2)C)N)CCO.Cl.[Cl-] CC1=C(SC=[N+]1CC2=CC(=NC(=N2)C)N)CCO.Cl.[Cl-] 2 SMIT01658 itcm_i_44249 44250 Xanthotoxol 2009-24-7 29920867 C1CC(=O)OC2=C1C=C3C=COC3=C2O C1CC(=O)OC2=C1C=C3C=COC3=C2O 2 SMIT01661 itcm_i_44250 44251 Ginsenoside Rd 52705-93-8 25203001 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H](C([C@@H]([C@H](O7)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H](C([C@@H]([C@H](O7)CO)O)O)O)C 0 SMIT01663 itcm_i_44251 44252 Octanoic Acid 124-07-2 11953814 CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 0 SMIT01664 | SMIT18300 itcm_i_44252 44253 Aniline 62-53-3 49777919 CC1=CC(=C(C(=C1)C)OC2=C(C=C(C(=C2)NC3=CC=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])C CC1=CC(=C(C(=C1)C)OC2=C(C=C(C(=C2)NC3=CC=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])C 3 SMIT01666 itcm_i_44253 44254 Lamirin 46173707 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 0 SMIT01667 itcm_i_44254 44255 Ginsenoside Rg1 22427-39-0 11115444 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C 0 SMIT01670 itcm_i_44255 44256 Chlorogenic Acid 327-97-9 53399195 CC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)O CC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)O 1 SMIT01671 itcm_i_44256 44257 Vitamin E 54742561 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CC1CC(C(C(C1O)O)O)C.CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C CC1CC(C(C(C1O)O)O)C.CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C 0 SMIT01673 itcm_i_44258 44259 Ginsenoside Rb1 25203503 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H](C([C@@H]([C@H](O7)COC8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H](C([C@@H]([C@H](O7)COC8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)C 0 SMIT01682 itcm_i_44259 44260 Inulin 44630352 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O 0 SMIT01687 itcm_i_44260 44261 Glycyrrhizic Acid 1405-86-3 46878350 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6C([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6C([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O 0 SMIT01688 itcm_i_44261 44262 Monoammonium Glycyrrhizite 45357226 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N 0 SMIT01689 itcm_i_44262 44263 Glycyrrhetinic Acid 471-53-4 18526330 C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 0 SMIT01696 itcm_i_44263 44264 Silbin 9601114 C1=CC(=CC=C1C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O C1=CC(=CC=C1C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 SMIT01723 itcm_i_44264 44265 Calcium Carbote 24847992 C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O.C(=O)([O-])[O-].[Ca+2] C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O.C(=O)([O-])[O-].[Ca+2] 1 SMIT01724 itcm_i_44265 44266 Ethanol 64-17-5 11262180 C[C]O C[C]O 0 SMIT01760 itcm_i_44266 44267 Caproic Acid 142-62-1 | 334-48-5 10419159 CCCCC[14C](=O)O CCCCC[14C](=O)O 0 SMIT01765 | SMIT02649 itcm_i_44267 44268 Glucose 5282499 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O.O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O.O 0 SMIT01770 itcm_i_44268 44269 Aspartic Acid 6540254 C([C@@H](C=O)N)C(=O)O C([C@@H](C=O)N)C(=O)O 0 SMIT01788 itcm_i_44269 44270 Alatamine 21763826 CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C 2 SMIT01790 itcm_i_44270 44271 Pinocamphone 11094831 CC1[C@@H]2C[C@@H](C2(C)C)CC1=O CC1[C@@H]2C[C@@H](C2(C)C)CC1=O 0 SMIT01798 itcm_i_44271 44272 Aloe-Emodin Dianthrone Diglucoside 152186 C1=CC=C2C(=C1)C3=C4C2=CC5=C6C4=C(C=CC6=CC(=C5)O)C=C3 C1=CC=C2C(=C1)C3=C4C2=CC5=C6C4=C(C=CC6=CC(=C5)O)C=C3 5 SMIT01801 itcm_i_44272 44273 Euphornin 56928145 CC1CC2(C(C1OC(=O)C3=CC=CC=C3)/C=C(/C(CC(C(/C=C\C(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\C)O CC1CC2(C(C1OC(=O)C3=CC=CC=C3)/C=C(/C(CC(C(/C=C\C(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\C)O 1 SMIT01812 itcm_i_44273 44274 Homogentisic Acid 5380224 C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC 0 SMIT01819 itcm_i_44274 44275 Phytin 44630435 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Ca] C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Ca] 0 SMIT01824 itcm_i_44275 44276 D-Fenchone 16213045 CC1([C@@H]2CCC(C2)(C1=O)C)C CC1([C@@H]2CCC(C2)(C1=O)C)C 0 SMIT01825 itcm_i_44276 44277 Asparamide 522362 C(C(C(=O)O)N)C(=O)N.O C(C(C(=O)O)N)C(=O)N.O 0 SMIT01827 itcm_i_44277 44278 Fumaric Acid 110-17-8 53399155 CC=CC(=O)O.C(=O)O CC=CC(=O)O.C(=O)O 0 SMIT01835 itcm_i_44278 44279 Cerotic Acid 5461023 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT01840 itcm_i_44279 44280 Methyl Tetradecanoate 124-10-7 11779960 [2H]C([2H])([2H])OC(=O)C([2H])([2H])C([2H])([2H])CCCCCCCCCC([2H])([2H])C [2H]C([2H])([2H])OC(=O)C([2H])([2H])C([2H])([2H])CCCCCCCCCC([2H])([2H])C 0 SMIT01842 itcm_i_44280 44281 Beta-Aminobutyric Acid 5706670 C[C@H](CC(=O)O)N C[C@H](CC(=O)O)N 0 SMIT01847 itcm_i_44281 44282 Indigo 482-89-3 5464295 C1=CC=C2C(=C1)C(=O)C(=C3C(=O)C4=CC=CC=C4N3)N2 C1=CC=C2C(=C1)C(=O)C(=C3C(=O)C4=CC=CC=C4N3)N2 2 SMIT01848 itcm_i_44282 44283 Harmane 5316718 CC1=C2C(=C3C=CC=CC3=N2)CCN1 CC1=C2C(=C3C=CC=CC3=N2)CCN1 1 SMIT01855 itcm_i_44283 44284 Ferulic Acid 1135-24-6 54691413 COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-] COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-] 1 SMIT01860 itcm_i_44284 44285 Albaspidin 185912 C1=CC=C2C(C=CC2=C1)C(=O)O C1=CC=C2C(C=CC2=C1)C(=O)O 1 SMIT01861 itcm_i_44285 44286 Homoserine 6971022 C(CO)[C@@H](C(=O)[O-])[NH3+] C(CO)[C@@H](C(=O)[O-])[NH3+] 0 SMIT01868 itcm_i_44286 44287 Alpha-Ylangene 25243882 CC1=CC[C@@H]2[C@@H]3C1[C@]2(CCC3C(C)C)C CC1=CC[C@@H]2[C@@H]3C1[C@]2(CCC3C(C)C)C 0 SMIT01877 itcm_i_44287 44288 Beta-Amyrin 15942855 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C1CC(CC2)(C)C)C 0 SMIT01883 itcm_i_44288 44289 Tartaric Acid 24848123 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O.C(=O)(O)[O-].[+] [C@@H]([C@H](C(=O)O)O)(C(=O)O)O.C(=O)(O)[O-].[+] 0 SMIT01890 itcm_i_44289 44290 Margaric Acid 506-12-7 11161537 CCCCCCCCCCCCCCCC[11C](=O)O CCCCCCCCCCCCCCCC[11C](=O)O 0 SMIT01903 itcm_i_44290 44291 Octadecane 693-45-3 172417 CCCCCCCCCCCCCCCCC[CH2] CCCCCCCCCCCCCCCCC[CH2] 0 SMIT01905 itcm_i_44291 44292 Phenthrene 1985/1/8 11346449 C1CC2=C(C=CC3=C2C=C(C=C3)F)C(=C1)Br C1CC2=C(C=CC3=C2C=C(C=C3)F)C(=C1)Br 2 SMIT01913 itcm_i_44292 44293 Esculin 531-75-9 44134702 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O.O C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O.O 2 SMIT01917 itcm_i_44293 44294 Valeric Acid 109-52-4 11297939 CCCC[11C](=O)O CCCC[11C](=O)O 0 SMIT01920 itcm_i_44294 44295 Diploptene 1615-91-4 9978948 CC(=C)[C@H]1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C CC(=C)[C@H]1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C 0 SMIT01922 itcm_i_44295 44296 Acetylursolic Acid 25032406 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@H]1C)C)C(=O)O C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@H]1C)C)C(=O)O 0 SMIT01928 itcm_i_44296 44297 Pyridine 110-86-1 11738823 COC1=CC(=CC(=C1OC)OC)C2=C(N=CC=C2)Br COC1=CC(=CC(=C1OC)OC)C2=C(N=CC=C2)Br 2 SMIT01929 itcm_i_44297 44298 Tiglic Acid 6971144 C/C=C(\C)/C(=O)[O-] C/C=C(\C)/C(=O)[O-] 0 SMIT01945 itcm_i_44298 44299 Beta-Ionone 14901-07-6 6431122 CC1CCCC(C1/C=C/C(=O)C)(C)C CC1CCCC(C1/C=C/C(=O)C)(C)C 0 SMIT01955 itcm_i_44299 44300 Tetradecanoic Acid 544-63-8 53435003 CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O 0 SMIT01967 itcm_i_44300 44301 Isochlorogenic Acid 11870310 C1[C@@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1[C@@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 SMIT01968 itcm_i_44301 44302 Formic Acid 64-18-6 18953726 C1(OO1)O C1(OO1)O 0 SMIT01986 itcm_i_44302 44303 Ononin 486-62-4 44257215 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O 3 SMIT01988 itcm_i_44303 44304 Isopimaric Acid 25201251 C[C@@]1(CC[C@H]2C(=CCC3[C@@]2(CCC[C@@]3(C)C(=O)[O-])C)C1)C=C C[C@@]1(CC[C@H]2C(=CCC3[C@@]2(CCC[C@@]3(C)C(=O)[O-])C)C1)C=C 0 SMIT02015 itcm_i_44304 44305 Linoleic Acid 60-33-3 | 463-40-1 5867807 CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-] CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-] 0 SMIT02021 | SMIT02588 itcm_i_44305 44306 Tyr-Gly 6427000 C1=CC(=CC=C1C[C@H](C(=O)NCC(=O)O)N)O C1=CC(=CC=C1C[C@H](C(=O)NCC(=O)O)N)O 1 SMIT02024 itcm_i_44306 44307 3'-Deoxyadenosine 6713033 C1[C@@H](O[C@@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO C1[C@@H](O[C@@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO 2 SMIT02029 itcm_i_44307 44308 Benzoic Acid 65-85-0 11107141 C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O 1 SMIT02032 itcm_i_44308 44309 Platycogenic Acid C 5320633 C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C 0 SMIT02071 itcm_i_44309 44310 Afzelin 44258913 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O 3 SMIT02074 itcm_i_44310 44311 Corydaline 518-69-4 9864127 C[C@H]1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC C[C@H]1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC 2 SMIT02076 itcm_i_44311 44312 Piperitenone Oxide 525915 CC(=C)C1CCC2(C(C1=O)O2)C CC(=C)C1CCC2(C(C1=O)O2)C 0 SMIT02077 itcm_i_44312 44313 Friedelin 11870449 C[C@H]1C(=O)CC[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)C)C)C C[C@H]1C(=O)CC[C@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)C)C)C 0 SMIT02083 itcm_i_44313 44314 Thujone 44630507 C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C.C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C.C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C 0 SMIT02089 itcm_i_44314 44315 Abscisin Ii 7251168 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)[O-])/C)O)(C)C CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)[O-])/C)O)(C)C 0 SMIT02100 itcm_i_44315 44316 Heptadecanol 1454-85-9 225882 CCCCC(CC)CCC(CCC(CC)CC)O CCCCC(CC)CCC(CCC(CC)CC)O 0 SMIT02109 itcm_i_44316 44317 Azelaic Acid 3801344 C(CCCC(=O)[O-])CCCC(=O)[O-] C(CCCC(=O)[O-])CCCC(=O)[O-] 0 SMIT02121 itcm_i_44317 44318 Alpha-Cyperone 46173865 CC1=C2C[C@@H](C(C[C@@]2(CCC1=O)C)O)C(=C)C CC1=C2C[C@@H](C(C[C@@]2(CCC1=O)C)O)C(=C)C 0 SMIT02122 itcm_i_44318 44319 Fernene 5317335 CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4C3CCC5[C@@]4(CCCC5(C)C)C)C)C)C 0 SMIT02124 itcm_i_44319 44320 Aromadendrin 25244967 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O 2 SMIT02129 itcm_i_44320 44321 Glutamic Acid 5147171 C(CC(=O)O)[C@@H](C(=O)O)[NH3+] C(CC(=O)O)[C@@H](C(=O)O)[NH3+] 0 SMIT02149 itcm_i_44321 44322 L-Tyrosine 44134983 C1=CC(=CC=C1CC(C(=O)O)N)O.Cl C1=CC(=CC=C1CC(C(=O)O)N)O.Cl 1 SMIT02152 itcm_i_44322 44323 Juniperic Acid 7058075 C(CCCCCCCC(=O)[O-])CCCCCCCO C(CCCCCCCC(=O)[O-])CCCCCCCO 0 SMIT02160 itcm_i_44323 44324 Indoxyl 3086684 CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 2 SMIT02164 itcm_i_44324 44325 Butanoic Acid 107-92-6 11347588 CC(C)(C)OC(=O)N[C@H](CC1=C(C=CC(=C1)F)F)CC(=O)O CC(C)(C)OC(=O)N[C@H](CC1=C(C=CC(=C1)F)F)CC(=O)O 1 SMIT02187 itcm_i_44325 44326 Digitalis Glycoside 53477737 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6C5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6C5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O 0 SMIT02199 itcm_i_44326 44327 Rhoifolin 45479322 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 SMIT02200 | SMIT14334 itcm_i_44327 44328 N-Hexanol 111-27-3 159947 CCCCCC[O-].CCCCCC[O-].CCCCCC[O-].[Al+3] CCCCCC[O-].CCCCCC[O-].CCCCCC[O-].[Al+3] 0 SMIT02210 itcm_i_44328 44329 Malic Acid 10953564 [13CH2]([C@H](C(=O)O)O)C(=O)O [13CH2]([C@H](C(=O)O)O)C(=O)O 0 SMIT02214 itcm_i_44329 44330 Syringic Acid 530-57-4 54694262 COC1=CC(=CC(=C1[O-])OC)C(=O)O COC1=CC(=CC(=C1[O-])OC)C(=O)O 1 SMIT02228 itcm_i_44330 44331 Artemisinin G 10660540 C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23C1CCO3)OC(=O)C)C C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23C1CCO3)OC(=O)C)C 0 SMIT02238 itcm_i_44331 44332 Azetidine-2-Carboxylic Acid 5248351 C1C[NH2+]C1C(=O)[O-] C1C[NH2+]C1C(=O)[O-] 0 SMIT02244 itcm_i_44332 44333 Pariric Acid 10378843 CC/C=C\C=C\C=C\C=C/CCCCCCC[14C](=O)O CC/C=C\C=C\C=C\C=C/CCCCCCC[14C](=O)O 0 SMIT02246 itcm_i_44333 44334 Pinoresinol 17750970 COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 SMIT02258 itcm_i_44334 44335 Mucic Acid 5459845 [C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O [C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O 0 SMIT02260 itcm_i_44335 44336 Hexadecanoic Acid 5326436 CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O 0 SMIT02275 itcm_i_44336 44337 Pipecolic Acid 10796770 C1CCN[C@H](C1)[14C](=O)O C1CCN[C@H](C1)[14C](=O)O 0 SMIT02278 itcm_i_44337 44338 L-Aspartic Acid 23676146 C(C(C(=O)O)N)C(=O)[O-].[K+] C(C(C(=O)O)N)C(=O)[O-].[K+] 0 SMIT02279 itcm_i_44338 44339 Beta-Amyrin Acetate 10552249 CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 SMIT02281 itcm_i_44339 44340 Spisterol 9909622 CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT02304 itcm_i_44340 44341 Bruceoside E 11765029 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O 0 SMIT02306 itcm_i_44341 44342 Betulinic Acid 11897956 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O 0 SMIT02321 itcm_i_44342 44343 4-Nonene 2198-23-4 44630401 CCCC/C=C/CCC.CCCC/C=C\CCC CCCC/C=C/CCC.CCCC/C=C\CCC 0 SMIT02323 itcm_i_44343 44344 Euphadienol 11539168 C[C@H](CCC=C(C)C)[C@H]1CC[C@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C C[C@H](CCC=C(C)C)[C@H]1CC[C@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 SMIT02332 itcm_i_44344 44345 Ethylbenzene 100-41-4 146323 [CH2]CC1=CC=CC=C1 [CH2]CC1=CC=CC=C1 1 SMIT02339 itcm_i_44345 44346 Cedrol 77-53-2 44123431 C[C@@H]1CCC2[C@]13CC[C@](C(C3)C2(C)C)(C)O C[C@@H]1CCC2[C@]13CC[C@](C(C3)C2(C)C)(C)O 0 SMIT02353 itcm_i_44346 44347 Oxysophocarpine 10220886 C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] 0 SMIT02356 itcm_i_44347 44348 Ricinoleic Acid 141-22-0 46173162 CCCCCCC(C/C=C\CCCCCCCC(=O)[O-])O CCCCCCC(C/C=C\CCCCCCCC(=O)[O-])O 0 SMIT02357 itcm_i_44348 44349 Leaf Alcohol 928-96-1 10261058 [2H]/C(=C(\[2H])/CCO)/CC [2H]/C(=C(\[2H])/CCO)/CC 0 SMIT02361 itcm_i_44349 44350 1-Dodecanol 112-53-8 6443191 CCCCCCCCCC/C=C/O CCCCCCCCCC/C=C/O 0 SMIT02367 | SMIT15204 itcm_i_44350 44351 2-Methylphthalene 91-57-6 450699 [11CH3]C1=CC2=CC=CC=C2C=C1 [11CH3]C1=CC2=CC=CC=C2C=C1 2 SMIT02373 itcm_i_44351 44352 Polygalacic Acid 24982182 C[C@@]12CCC3[C@@](C1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CCC3[C@@](C1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C 0 SMIT02385 itcm_i_44352 44353 Platycogenic Acid A 5320630 C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(CO)C(=O)O)O)O)C C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(CO)C(=O)O)O)O)C 0 SMIT02390 itcm_i_44353 44354 Platycogenic Acid B 5320632 C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O)O)C C[C@@]12CCC3[C@@](C1CC=C4C2(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O)O)C 0 SMIT02391 itcm_i_44354 44355 Loganoside 354446 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O 0 SMIT02400 itcm_i_44355 44356 Arachidic Acid 506-30-9 5461017 CCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCC(=O)[O-] 0 SMIT02406 itcm_i_44356 44357 Lirin 11968446 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O 3 SMIT02417 itcm_i_44357 44358 Benzene 71-43-2 15939755 COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)O)O COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)O)O 2 SMIT02418 itcm_i_44358 44359 4-Methyldibenzofuran 7320-53-8 53426730 CC1=C2C=COC2=CC=C1.C1=CC=C2C(=C1)C=CO2 CC1=C2C=COC2=CC=C1.C1=CC=C2C(=C1)C=CO2 4 SMIT02431 itcm_i_44359 44360 Cyclohexene 110-83-8 10873974 C1CC=C[CH]C1 C1CC=C[CH]C1 0 SMIT02434 itcm_i_44360 44361 Ginkgolic Acid 5317600 CCCCCC/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=O)O CCCCCC/C=C/CCCCCCCC1=C(C(=CC=C1)O)C(=O)O 1 SMIT02439 itcm_i_44361 44362 Iso-Alantolactone 470-17-7 10130839 C[C@]12CCCC(=C)C1C[C@H]3C(C2)OC(=O)C3=C C[C@]12CCCC(=C)C1C[C@H]3C(C2)OC(=O)C3=C 0 SMIT02507 itcm_i_44362 44363 Pseudostrychinine 264627 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O 1 SMIT02511 itcm_i_44363 44364 Benzenemethanol 100-51-6 11672668 [2H]C1=C(C(=C(C(=C1[2H])[2H])CCO)[2H])[2H] [2H]C1=C(C(=C(C(=C1[2H])[2H])CCO)[2H])[2H] 1 SMIT02559 itcm_i_44364 44365 Soyasaponin 1 11968947 C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)(C)C)C C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)(C)C)C 0 SMIT02582 itcm_i_44365 44366 Glucobrassicin-1-Sulzote 9601102 C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 2 SMIT02594 itcm_i_44366 44367 Coryntheine 5316100 CC(=O)O[C@@H]1C(CC[C@@H]2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O CC(=O)O[C@@H]1C(CC[C@@H]2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O 2 SMIT02597 itcm_i_44367 44368 Diosbulbine A 6325103 C[C@@]12CC(OC13CC([C@H]4C2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5 C[C@@]12CC(OC13CC([C@H]4C2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5 1 SMIT02598 itcm_i_44368 44369 Jujuboside A 11968656 CC1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O CC1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 SMIT02600 itcm_i_44369 44370 Tanshinone I 10534061 CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C 4 SMIT02613 itcm_i_44370 44371 Iso-Menthone 491-07-6 10855697 C[C@@H]1CCC(C(=O)C1)C(C)C C[C@@H]1CCC(C(=O)C1)C(C)C 0 SMIT02639 itcm_i_44371 44372 Corydaline 518-69-4 5316093 COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC 2 SMIT02662 itcm_i_44372 44373 Vitamin B2 54605677 CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2] CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2] 2 SMIT02670 | SMIT02671 itcm_i_44373 44374 Vitamin B1 45934203 CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 0 SMIT02672 itcm_i_44374 44375 Atractylone 5321065 CC1=COC2=C1CC3C(=C)CCCC3(C2)C CC1=COC2=C1CC3C(=C)CCCC3(C2)C 1 SMIT02682 itcm_i_44375 44376 Isochlorogenic Acid 53486249 C[C@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)C(=O)O C[C@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)C(=O)O 2 SMIT02694 itcm_i_44376 44377 Abrine 25200727 C[NH2+]C(CC1=CNC2=CC=CC=C21)C(=O)[O-] C[NH2+]C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 2 SMIT14093 itcm_i_44377 44378 Abrisapogenol A 5315112 CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C 0 SMIT14094 itcm_i_44378 44379 Abrisapogenol B 10435049 C[C@]12CC[C@@H]([C@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O C[C@]12CC[C@@H]([C@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O 0 SMIT14095 itcm_i_44379 44380 Abrisapogenol C 5321424 C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCCC.O.O.O.O C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CCCC.O.O.O.O 0 SMIT14096 itcm_i_44380 44381 Abrisapogenol G 5315647 CC1(CC(C2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C CC1(CC(C2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C 0 SMIT14100 itcm_i_44381 44382 Abrisapogenol J 5315715 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C(=O)CC4=C5CC(C[C@H](C5CCC43C)O)(C)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C(=O)CC4=C5CC(C[C@H](C5CCC43C)O)(C)C)C)(C)C)O 0 SMIT14101 itcm_i_44382 44383 Abruquinone A 9975772 COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC 1 SMIT14103 itcm_i_44383 44384 Abruquinone B 44257521 COC1=C(C(=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC COC1=C(C(=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC 1 SMIT14104 itcm_i_44384 44385 Acanthoside B 44145386 COC1=CC(=CC(=C1O)OC)C2[C@H]3COC([C@H]3CO2)[C@]4([C@H](O[C@@H]([C@@]([C@H]4O)(O)OC)OC5=CC=CC=C5)C(O)OC)O COC1=CC(=CC(=C1O)OC)C2[C@H]3COC([C@H]3CO2)[C@]4([C@H](O[C@@H]([C@@]([C@H]4O)(O)OC)OC5=CC=CC=C5)C(O)OC)O 2 SMIT14112 itcm_i_44385 44386 2'-Acetylacteoside 10146419 C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2[C@H]([C@@H](OC([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)OC(=O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2[C@H]([C@@H](OC([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)OC(=O)C)O)O)O 2 SMIT14131 itcm_i_44386 44387 Acetyljujuboside B 11968358 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O 0 SMIT14149 itcm_i_44387 44388 Agrimophol 45115271 CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=O)C(=C(/C(=C(\C(C)CC)/O)/C2=O)O)C)C)O)C)OC CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=O)C(=C(/C(=C(\C(C)CC)/O)/C2=O)O)C)C)O)C)OC 1 SMIT14194 itcm_i_44388 44389 Ajugacumbin A 6442457 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 0 SMIT14200 itcm_i_44389 44390 Ajugalactone 5316990 CCC1=C(C(=O)OC(C1)C(C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C CCC1=C(C(=O)OC(C1)C(C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C 0 SMIT14206 itcm_i_44390 44391 Ajugol 6452750 C[C@@]1(CC[C@@H]2[C@H]1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)O C[C@@]1(CC[C@@H]2[C@H]1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)O)O)O)O)O 0 SMIT14212 itcm_i_44391 44392 Akeboside Sth 10843971 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 SMIT14214 itcm_i_44392 44393 Albanol A 44567218 CC1=C[C@H]2C3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O CC1=C[C@H]2C3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O 5 SMIT14219 itcm_i_44393 44394 Alismol 11790742 CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1 CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1 0 SMIT14225 itcm_i_44394 44395 Alisol A 46173912 CC(C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O CC(C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O 0 SMIT14226 itcm_i_44395 44396 Alisol B 44144281 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H](C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H](C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O 0 SMIT14227 itcm_i_44396 44397 Alisol B Monoacetate 46829428 C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3CC(C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O.CC(=O)[O-] C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3CC(C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O.CC(=O)[O-] 0 SMIT14228 itcm_i_44397 44398 Alisol E 23-Acetate 5317286 C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C(C4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O 0 SMIT14231 itcm_i_44398 44399 Allithiamine 5458875 CC1=NC=C(C(=N1)N)CN(/C=C(\CCO)/SSC=C)C=O CC1=NC=C(C(=N1)N)CN(/C=C(\CCO)/SSC=C)C=O 1 SMIT14237 itcm_i_44399 44400 Alloocimene 5462627 C/C=C(\C)/C=C\C=C(C)C C/C=C(\C)/C=C\C=C(C)C 0 SMIT14242 itcm_i_44400 44401 Aloenin 44237202 CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 SMIT14255 itcm_i_44401 44402 Aloeresin A 9871996 CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O 3 SMIT14256 itcm_i_44402 44403 Amarogentin 53398673 C=CC1C2CCOC(=O)C2=COC1OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)O)C5=CC(=CC=C5)O)O)O)O)O C=CC1C2CCOC(=O)C2=COC1OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)O)C5=CC(=CC=C5)O)O)O)O)O 2 SMIT14258 itcm_i_44403 44404 O-Aminophenol 2794249 C1=CC=C(C=C1)ON C1=CC=C(C=C1)ON 1 SMIT14267 itcm_i_44404 44405 Amurensin 44258795 CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O 3 SMIT14270 itcm_i_44405 44406 Andrographidine A 5318465 COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC 2 SMIT14279 itcm_i_44406 44407 Anemarsaponin B 11968718 CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O 0 SMIT14289 itcm_i_44407 44408 Anemarsaponin E 24893605 CC1C2C(CC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC CC1C2C(CC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC 0 SMIT14291 itcm_i_44408 44409 Anemarsaponin G 10056936 C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 0 SMIT14293 itcm_i_44409 44410 Anhydroalkannin 5318957 CC(=CCC(/C=C\C=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C CC(=CCC(/C=C\C=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C 1 SMIT14311 itcm_i_44410 44411 Apicidin 44543716 CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4C3C=CC=C4)OC)CCCCCC(=O)CC CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4C3C=CC=C4)OC)CCCCCC(=O)CC 0 SMIT14327 itcm_i_44411 44412 Apiose 5460157 C(C(CO)([C@H](C=O)O)O)O C(C(CO)([C@H](C=O)O)O)O 0 SMIT14342 itcm_i_44412 44413 Aposcopolamine 6419932 CN1[C@@H]2CC(CC1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 CN1[C@@H]2CC(CC1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4 1 SMIT14344 itcm_i_44413 44414 Araloside A 11968764 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O 0 SMIT14362 itcm_i_44414 44415 Arbusculin A 11086187 C[C@]12CCC[C@@]([C@@H]1[C@@H]3C(CC2)C(=C)C(=O)O3)(C)O C[C@]12CCC[C@@]([C@@H]1[C@@H]3C(CC2)C(=C)C(=O)O3)(C)O 0 SMIT14363 itcm_i_44415 44416 L-Arginine 49769220 CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)O CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)O 0 SMIT14369 itcm_i_44416 44417 1(10)-Aristolen-2-One 5320095 CC1CC(=O)C=C2C1([C@H]3[C@H](C3(C)C)CC2)C CC1CC(=O)C=C2C1([C@H]3[C@H](C3(C)C)CC2)C 0 SMIT14377 itcm_i_44417 44418 Arjunglucoside I 49768307 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4C(C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4C(C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C 0 SMIT14381 itcm_i_44418 44419 Armepavine 680292 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)OC)OC CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)OC)OC 2 SMIT14383 itcm_i_44419 44420 Asiaticoside B 16091660 C[C@@H]1C=C(O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C(=O)C(C)C C[C@@H]1C=C(O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C(=O)C(C)C 0 SMIT14393 itcm_i_44420 44421 Asimilobine 25774982 COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)O COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)O 2 SMIT14394 itcm_i_44421 44422 Astin C 177855 CCC(C(=O)[C@@](C=O)([C@@H](C(=O)C(C=N)C1=CC=CC=C1)O)N(C(=O)[C@@H]2C([C@@H](CN2)Cl)Cl)C(=O)C(CC)N)N CCC(C(=O)[C@@](C=O)([C@@H](C(=O)C(C=N)C1=CC=CC=C1)O)N(C(=O)[C@@H]2C([C@@H](CN2)Cl)Cl)C(=O)C(CC)N)N 1 SMIT14402 itcm_i_44422 44423 Astragaloside I 11968893 CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O 0 SMIT14405 itcm_i_44423 44424 Astragaloside Ii 11968895 CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC2CCC34CC35CCC6(C(C(C[C@]6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CCC(O8)C(C)(C)O)C)C)O)O CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC2CCC34CC35CCC6(C(C(C[C@]6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CCC(O8)C(C)(C)O)C)C)O)O 0 SMIT14406 itcm_i_44424 44425 Astragaloside Iii 23304591 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O 0 SMIT14407 itcm_i_44425 44426 Astragaloside Iv 53399247 CC1(C(CCC23C1C(CC4(C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OCC7C(C(C(C(O7)CO)O)O)O)OCC8C(C(C(CO8)O)O)O)C CC1(C(CCC23C1C(CC4(C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OCC7C(C(C(C(O7)CO)O)O)O)OCC8C(C(C(CO8)O)O)O)C 0 SMIT14408 itcm_i_44426 44427 Astragaloside V 24883963 C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2C6(CCC(O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2C6(CCC(O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 SMIT14409 itcm_i_44427 44428 Astragaloside Vi 24893889 C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2C6(CCC(O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2C6(CCC(O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O 0 SMIT14410 itcm_i_44428 44429 Astragaloside Vii 24883692 C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(CC(C2C6(CCC(O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O C[C@]12CCC34CC35CCC(C(C5[C@H](CC4[C@@]1(CC(C2C6(CCC(O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 0 SMIT14411 itcm_i_44429 44430 Astramembrannin I 122690 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7C([C@H](C([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7C([C@H](C([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O 0 SMIT14413 itcm_i_44430 44431 Atractylenolide Ii 11736433 CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@H]2OC1=O)C CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@H]2OC1=O)C 0 SMIT14415 itcm_i_44431 44432 Belamcandol A 10316609 CCCC/C=C/CCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O CCCC/C=C/CCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O 1 SMIT14444 itcm_i_44432 44433 Benzyl Acetate 30890 C[N+](C)(C)CCOC1=CC=CC=C1.[I-] C[N+](C)(C)CCOC1=CC=CC=C1.[I-] 1 SMIT14449 itcm_i_44433 44434 Benzyl Cinmate 15558051 C1=CC=C(C=C1)COC(=O)/C=C\C2=CC=CC=C2 C1=CC=C(C=C1)COC(=O)/C=C\C2=CC=CC=C2 2 SMIT14452 itcm_i_44434 44435 Berbamine 45356938 CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC 4 SMIT14456 itcm_i_44435 44436 Bijaponicaxanthone 5315432 CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C(=CC(=C4O)OC5C(OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C(=CC(=C4O)OC5C(OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C 6 SMIT14472 itcm_i_44436 44437 Bilirubin 44134575 CC1=C(N=C(C1CCC(=O)O)CC2=NC(=C(C2CCC(=O)O)C)C=C3C(=C(C(=O)N3)C)C=C)C=C4C(=C(C(=O)N4)C=C)C CC1=C(N=C(C1CCC(=O)O)CC2=NC(=C(C2CCC(=O)O)C)C=C3C(=C(C(=O)N3)C)C=C)C=C4C(=C(C(=O)N4)C=C)C 0 SMIT14473 itcm_i_44437 44438 Biliverdin 25245769 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] 2 SMIT14474 itcm_i_44438 44439 Bilobol 6916254 CCCCCC/C=C/CCCCCCCC1=CC(=CC(=C1)O)O CCCCCC/C=C/CCCCCCCC1=CC(=CC(=C1)O)O 1 SMIT14475 itcm_i_44439 44440 Biochanin A 25203224 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O 3 SMIT14476 itcm_i_44440 44441 Boschloside 10246890 CC1CCC2C1C(OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC1CCC2C1C(OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT14496 itcm_i_44441 44442 Brefeldin A 6436187 C[C@H]1CCC/C=C/C2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O C[C@H]1CCC/C=C/C2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O 0 SMIT14500 itcm_i_44442 44443 Bruceantarin 10459979 CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O 1 SMIT14502 itcm_i_44443 44444 Bruceantinoside A 54604526 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT14503 itcm_i_44444 44445 Bruceoside A 54607490 CC1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC CC1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT14505 itcm_i_44445 44446 Sec-Butyl Isothiocyate 5399110 CC[C@@H](C)N=C=S CC[C@@H](C)N=C=S 0 SMIT14537 itcm_i_44446 44447 Byakangelicin 5315583 CC(C)([C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O CC(C)([C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O 3 SMIT14541 itcm_i_44447 44448 Cadambine 24884058 COC(=O)C1=COC(C2[C@@H]1CC34CC2CN3CCC5=C4NC6=CC=CC=C56)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O COC(=O)C1=COC(C2[C@@H]1CC34CC2CN3CCC5=C4NC6=CC=CC=C56)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 2 SMIT14543 itcm_i_44448 44449 Cadaverine 5351467 C(CCN)CCN.Cl C(CCN)CCN.Cl 0 SMIT14544 itcm_i_44449 44450 Calystegine B2 10559162 C1C[C@]2([C@H]([C@@H]([C@@H]([C@@H]1N2)O)O)O)O C1C[C@]2([C@H]([C@@H]([C@@H]([C@@H]1N2)O)O)O)O 0 SMIT14553 itcm_i_44450 44451 Campherenol 5315645 CC(=CCCC1(C2CCC1(C(C2)O)C)C)C CC(=CCCC1(C2CCC1(C(C2)O)C)C)C 0 SMIT14554 itcm_i_44451 44452 Camptothecin 10712763 [2H]C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)C5(CC)O)C(=O)N14 [2H]C1C2=CC3=CC=CC=C3N=C2C4=CC5=C(COC(=O)C5(CC)O)C(=O)N14 3 SMIT14558 itcm_i_44452 44453 Caline 10176161 C(CON)[C@H](C(=O)O)N C(CON)[C@H](C(=O)O)N 0 SMIT14560 itcm_i_44453 44454 Cavalia Gibberellin I 5315653 C=C1CC23CC1(CCC2C45CCCC(C4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O C=C1CC23CC1(CCC2C45CCCC(C4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O 0 SMIT14561 itcm_i_44454 44455 Cavalia Gibberellin Ii 5315654 C=C1CC23CC1(CCC2C45CC=CC(C4[C@@H]3C(=O)O)(C(=O)O5)CO)O C=C1CC23CC1(CCC2C45CC=CC(C4[C@@H]3C(=O)O)(C(=O)O5)CO)O 0 SMIT14562 itcm_i_44455 44456 Cavanine 25243900 C(CO[NH+]=C(N)N)C(C(=O)[O-])[NH3+] C(CO[NH+]=C(N)N)C(C(=O)[O-])[NH3+] 0 SMIT14563 itcm_i_44456 44457 Candletoxin A 442008 CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C CCC(C)C(=O)OC[C@@]1([C@@H]2[C@]1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C 1 SMIT14565 itcm_i_44457 44458 Cangoronine 9869964 CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O 0 SMIT14566 itcm_i_44458 44459 Capsanthin 25243952 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]2(C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]2(C[C@@H](CC2(C)C)O)C)/C)/C 0 SMIT14570 itcm_i_44459 44460 Capsicosin 24893672 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(C[C@H](C(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(C[C@H](C(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 0 SMIT14571 itcm_i_44460 44461 Capsidiol 494902 CC1C(CC(C2=CCC(CC12C)C(=C)C)O)O CC1C(CC(C2=CCC(CC12C)C(=C)C)O)O 0 SMIT14572 itcm_i_44461 44462 Capsorubin 6384253 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C1(C(CC(C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C2(C(CC(C2)O)(C)C)C)\C C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C1(C(CC(C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C2(C(CC(C2)O)(C)C)C)\C 0 SMIT14573 itcm_i_44462 44463 2-Caraneol 11286583 CC1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C CC1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C 0 SMIT14574 itcm_i_44463 44464 Caranine 11471238 C1CN2CC3=CC4=C(C=C3[C@H]5C2C1=CC[C@H]5O)OCO4 C1CN2CC3=CC4=C(C=C3[C@H]5C2C1=CC[C@H]5O)OCO4 1 SMIT14576 itcm_i_44464 44465 Cardiospermin 6324886 C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O 0 SMIT14580 itcm_i_44465 44466 Carvomenthol 6432473 C[C@H]1CC[C@@H](C[C@@H]1O)C(C)C C[C@H]1CC[C@@H](C[C@@H]1O)C(C)C 0 SMIT14596 itcm_i_44466 44467 Cassyfiline 3467447 COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O 2 SMIT14601 itcm_i_44467 44468 Casuarictin 50990634 C1[C@@H]2[C@@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O 5 SMIT14602 itcm_i_44468 44469 Catharanthamine 5315743 CCC12CC3CN4C3(C1)C(O2)[C@@](C5=C(CC4)C6=CC=CC=C6N5)(C7=C(C=C8C(=C7)C91CCN2C9C(C=CC2)([C@H]([C@@](C1N8C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC CCC12CC3CN4C3(C1)C(O2)[C@@](C5=C(CC4)C6=CC=CC=C6N5)(C7=C(C=C8C(=C7)C91CCN2C9C(C=CC2)([C@H]([C@@](C1N8C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC 3 SMIT14605 itcm_i_44469 44470 Cearoin 5315759 COC1=C(C=C(C(=C1)O)C(=C)C2=CC=CC=C2)O COC1=C(C=C(C(=C1)O)C(=C)C2=CC=CC=C2)O 2 SMIT14607 itcm_i_44470 44471 Celapanine 6324907 CC1CC[C@@H]([C@@]2([C@]13C([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C CC1CC[C@@H]([C@@]2([C@]13C([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C 2 SMIT14613 itcm_i_44471 44472 Cepharanoline 9808633 CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3 4 SMIT14620 itcm_i_44472 44473 Chanoclavine 5374930 C/C(=C\C1C(CC2=CNC3=CC=CC1=C23)NC)/CO C/C(=C\C1C(CC2=CNC3=CC=CC1=C23)NC)/CO 2 SMIT14626 itcm_i_44473 44474 Chelerythrine 5351594 C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[OH-] C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[OH-] 4 SMIT14630 itcm_i_44474 44475 Chelirubine 5315817 C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC6=C(C5=C1)OCO6)OC)OCO4 C[N+]1=C2C3=CC4=C(C=C3C=C(C2=C5C=CC6=C(C5=C1)OCO6)OC)OCO4 4 SMIT14634 itcm_i_44475 44476 Chinenoside Vi 24893126 CC1COC2(CC1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)[C@@H]7C6(CCC(C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)C)C CC1COC2(CC1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)[C@@H]7C6(CCC(C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)C)C 0 SMIT14643 itcm_i_44476 44477 Chlorogenin 52931478 CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O[C@]5(CC[C@H](CO5)C)C CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O[C@]5(CC[C@H](CO5)C)C 0 SMIT14647 itcm_i_44477 44478 Chrysanthemaxanthin 5376313 CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C)(C)C)O CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C)(C)C)O 0 SMIT14654 itcm_i_44478 44479 Chrysanthemol 11118126 C[C@@]12CC[C@H](C[C@H]1C(=C)[C@@H](CC2)O)C(C)(C)O C[C@@]12CC[C@H](C[C@H]1C(=C)[C@@H](CC2)O)C(C)(C)O 0 SMIT14655 itcm_i_44479 44480 Cibarian 322363 C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O 0 SMIT14669 itcm_i_44480 44481 Cimiside A 11856499 C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(C(CC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(C(CC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O 0 SMIT14672 itcm_i_44481 44482 Cimiside B 192606 C[C@@H]1CC2C(OC3([C@H]1[C@]4(CCC56CC57CCC(C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O C[C@@H]1CC2C(OC3([C@H]1[C@]4(CCC56CC57CCC(C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)O2)C(C)(C)O 0 SMIT14673 itcm_i_44482 44483 Cinobufagin 53399211 CC1CC2C(CCC3C2(CCC(C3)O)C)C45C1CC(C4O5)C.C1=CC(=O)OC=C1 CC1CC2C(CCC3C2(CCC(C3)O)C)C45C1CC(C4O5)C.C1=CC(=O)OC=C1 1 SMIT14683 itcm_i_44483 44484 Cistanin 5315925 C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)O C1COC2[C@H]3[C@@H]1CC([C@]3(CO2)O)O 0 SMIT14687 itcm_i_44484 44485 Cistanoside B 11972313 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O 2 SMIT14689 itcm_i_44485 44486 Cistanoside C 11972314 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT14690 itcm_i_44486 44487 Cistanoside D 11972315 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT14691 itcm_i_44487 44488 Cistanoside E 5315931 CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)C3=CC(=C(C=C3)O)OC CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)C3=CC(=C(C=C3)O)OC 1 SMIT14692 itcm_i_44488 44489 Cistanoside F 11968362 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)OC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)OC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O 1 SMIT14693 itcm_i_44489 44490 Cistanoside H 11972317 CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC2=CC(=C(C=C2)O)O)CO)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC2=CC(=C(C=C2)O)O)CO)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O 1 SMIT14695 itcm_i_44490 44491 Citrulline 637599 C(C[C@H](C(=O)O)N)CNC(=O)N C(C[C@H](C(=O)O)N)CNC(=O)N 0 SMIT14702 itcm_i_44491 44492 Civetone 11334208 C1CCC/C=C/CCCCCCCC(=O)CCC1 C1CCC/C=C/CCCCCCCC(=O)CCC1 0 SMIT14705 itcm_i_44492 44493 Clerodendrin A 5315968 CCC(C)(C(=O)O[C@H]1C(C[C@@H]2[C@@](C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C CCC(C)(C(=O)O[C@H]1C(C[C@@H]2[C@@](C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C 0 SMIT14716 itcm_i_44493 44494 Clerosterol 6324940 CC[C@@H](CCC(C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C CC[C@@H](CCC(C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C 0 SMIT14718 itcm_i_44494 44495 Cnidilin 53398727 CC(=CCOC1=CC(=O)OC2=C1C=C3C=COC3=C2OC)C CC(=CCOC1=CC(=O)OC2=C1C=C3C=COC3=C2OC)C 3 SMIT14721 itcm_i_44495 44496 Cocaine 54613779 CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)OC(=O)C3=CC=CC=C3)C(=O)OC)O CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)OC(=O)C3=CC=CC=C3)C(=O)OC)O 1 SMIT14724 itcm_i_44496 44497 Colartin 11119093 C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)C C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)C 0 SMIT14728 itcm_i_44497 44498 Collettiside Iii 159860 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 SMIT14730 itcm_i_44498 44499 Colubrinoside 3071390 CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C 0 SMIT14734 itcm_i_44499 44500 Columbiadin 53399217 CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3 2 SMIT14735 itcm_i_44500 44501 Columbin 10406089 C[C@]12CC[C@@H]3C(=O)O[C@H](C[C@@]3(C1C4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5 C[C@]12CC[C@@H]3C(=O)O[C@H](C[C@@]3(C1C4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5 1 SMIT14738 itcm_i_44501 44502 Trans-Communol 9965750 C/C(=C/C[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)CO)C)/C=C C/C(=C/C[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)CO)C)/C=C 0 SMIT14741 itcm_i_44502 44503 Coniine 21583848 CCCC1CCCC[NH2+]1 CCCC1CCCC[NH2+]1 0 SMIT14744 itcm_i_44503 44504 Conimine 5316046 CC1[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1 CC1[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1 0 SMIT14745 itcm_i_44504 44505 Coprine 4479242 C1CC1(NC(=O)CCC(C(=O)O)N)O C1CC1(NC(=O)CCC(C(=O)O)N)O 0 SMIT14748 itcm_i_44505 44506 Corchoroside A 56840797 CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O 0 SMIT14750 itcm_i_44506 44507 Coriose 5316068 C(C(C(C(C(=O)C(CO)O)O)O)O)O C(C(C(C(C(=O)C(CO)O)O)O)O)O 0 SMIT14753 itcm_i_44507 44508 Cornin 273110 CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT14754 itcm_i_44508 44509 Cornusiin A 44575175 C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC[C@H]([C@@H](OC(=O)C7=CC(=C(C(=C76)O)O)O)[C@@H]([C@H](C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC[C@H]([C@@H](OC(=O)C7=CC(=C(C(=C76)O)O)O)[C@@H]([C@H](C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O 8 SMIT14756 itcm_i_44509 44510 (+)-Corydaline 326549 CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC 2 SMIT14760 itcm_i_44510 44511 Corydine 111119 CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC 2 SMIT14762 itcm_i_44511 44512 Corynoxine B 53326136 CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O 1 SMIT14765 itcm_i_44512 44513 Corypalmine 3083926 COC1=C(CC2=CN3C4C=C(C(=CC4CC=C3C=C2C1)O)OC)OC COC1=C(CC2=CN3C4C=C(C(=CC4CC=C3C=C2C1)O)OC)OC 0 SMIT14766 itcm_i_44513 44514 Corytuberine 347379 CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC 2 SMIT14767 itcm_i_44514 44515 Costol 5316107 CC12CCCC(=C)[C@H]1C[C@@H](CC2)C(=C)CO CC12CCCC(=C)[C@H]1C[C@@H](CC2)C(=C)CO 0 SMIT14771 itcm_i_44515 44516 Costunolide 6436243 CC1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C CC1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 0 SMIT14772 itcm_i_44516 44517 Cotarnine 522786 C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[OH-] C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[OH-] 1 SMIT14773 itcm_i_44517 44518 Coumingidine 5316123 CC\1C2C(CC/C1=C/OC(=O)CCNC)[C@]3(CC[C@@H](C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C CC\1C2C(CC/C1=C/OC(=O)CCNC)[C@]3(CC[C@@H](C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C 0 SMIT14787 itcm_i_44518 44519 Creatine 7058172 C[N+](=C(N)N)CC(=O)[O-] C[N+](=C(N)N)CC(=O)[O-] 0 SMIT14793 itcm_i_44519 44520 Crimine 12096833 CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O 1 SMIT14797 itcm_i_44520 44521 Croomionidine 5316134 C[C@@H](C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)N(C)C C[C@@H](C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)N(C)C 0 SMIT14799 itcm_i_44521 44522 Cryptogenin 56840953 [H+].C[C@H](CCC(=O)[C@@H](C)C1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO [H+].C[C@H](CCC(=O)[C@@H](C)C1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO 0 SMIT14802 itcm_i_44522 44523 Cubebin 14137603 C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 2 SMIT14807 itcm_i_44523 44524 Cucurbitacin C 6433457 CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1[C@@H](CC2(C1(CC(=O)C3(C2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1[C@@H](CC2(C1(CC(=O)C3(C2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O 0 SMIT14809 itcm_i_44524 44525 Cucurbitacin F 54749297 C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C(C)(C(=O)/C=C/C(C)(C)O)O)O C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C(C)(C(=O)/C=C/C(C)(C)O)O)O 0 SMIT14810 itcm_i_44525 44526 Cuparene 11084908 CC1=CC=C(C=C1)[C@]2(CCCC2(C)C)C CC1=CC=C(C=C1)[C@]2(CCCC2(C)C)C 1 SMIT14825 itcm_i_44526 44527 C-Curarine 6391813 C/C=C/1\C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C\1CC8[N+](CC9)(C/C1=C/C)C)C C/C=C/1\C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C\1CC8[N+](CC9)(C/C1=C/C)C)C 2 SMIT14827 itcm_i_44527 44528 Cycasin 9572792 C/[N+](=N/COC1C(C(C(C(O1)CO)O)O)O)/[O-] C/[N+](=N/COC1C(C(C(C(O1)CO)O)O)O)/[O-] 0 SMIT14839 itcm_i_44528 44529 Cycloeucalenol 50986194 C[C@@H]1[C@H](CCC23C1CCC4C2(C3)CC[C@]5([C@]4(CCC5[C@H](C)CCC(=C)C(C)C)C)C)O C[C@@H]1[C@H](CCC23C1CCC4C2(C3)CC[C@]5([C@]4(CCC5[C@H](C)CCC(=C)C(C)C)C)C)O 0 SMIT14848 itcm_i_44529 44530 Cyclofoetoside B 23304329 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4([C@H]3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4([C@H]3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O 0 SMIT14849 itcm_i_44530 44531 Cyclolinopeptide G 10724885 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C)CC(C)C)CCS(=O)C CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C)CC(C)C)CCS(=O)C 4 SMIT14860 itcm_i_44531 44532 Cyclolinopeptide H 10558089 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C 4 SMIT14861 itcm_i_44532 44533 Cyclopamine 4113848 CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 0 SMIT14866 itcm_i_44533 44534 Cymarin 56844123 C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O 0 SMIT14871 itcm_i_44534 44535 Cytisine 6713952 C1[C@H]2CNCC1CN3C2=CC=CC3=O C1[C@H]2CNCC1CN3C2=CC=CC3=O 1 SMIT14879 itcm_i_44535 44536 Danshenol A 11688609 C[C@H]1COC2=C1C(=O)[C@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O C[C@H]1COC2=C1C(=O)[C@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O 2 SMIT14889 itcm_i_44536 44537 Daphnetin 54719604 C1=CC2=C(C(=C1)O)OC(=O)C=C2O C1=CC2=C(C(=C1)O)OC(=O)C=C2O 2 SMIT14897 itcm_i_44537 44538 Daucol 6432757 CC(C)[C@H]1CC[C@]2(C13CC[C@](O3)([C@H](C2)O)C)C CC(C)[C@H]1CC[C@]2(C13CC[C@](O3)([C@H](C2)O)C)C 0 SMIT14903 itcm_i_44538 44539 Debneyol 5316408 CC1CCCC2=CC[C@H](C[C@]12C)C(C)(CO)O CC1CCCC2=CC[C@H](C[C@]12C)C(C)(CO)O 0 SMIT14912 itcm_i_44539 44540 Decane 10877229 [2H]CCCCCCCCCC [2H]CCCCCCCCCC 0 SMIT14925 itcm_i_44540 44541 Decumbesterone A 5316428 CC(C(CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)C)O CC(C(CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)C)O 0 SMIT14933 itcm_i_44541 44542 Decursin 44144310 CC(=CC(=O)O[C@@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C CC(=CC(=O)O[C@@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C 2 SMIT14934 itcm_i_44542 44543 Decursinol 1150962 CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C 2 SMIT14935 itcm_i_44543 44544 Dehydroagastol 5316431 C[C@H]1CC[C@]2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C C[C@H]1CC[C@]2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C 1 SMIT14938 itcm_i_44544 44545 Dehydroandrographolide 53394883 CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O 0 SMIT14939 itcm_i_44545 44546 Dehydrobaimuxinol 5316435 CC1([C@@H]2CCC3(CCC=C([C@]3(C2)O1)CO)C)C CC1([C@@H]2CCC3(CCC=C([C@]3(C2)O1)CO)C)C 0 SMIT14941 itcm_i_44546 44547 Delcorine 11972603 CCN1C[C@]2(CC[C@@H]([C@]34[C@H]2[C@H]([C@@]5([C@@H]31)[C@]6(C[C@H]([C@@H]7C[C@H]4[C@H]6[C@@H]7OC)OC)OCO5)O)OC)COC CCN1C[C@]2(CC[C@@H]([C@]34[C@H]2[C@H]([C@@]5([C@@H]31)[C@]6(C[C@H]([C@@H]7C[C@H]4[C@H]6[C@@H]7OC)OC)OCO5)O)OC)COC 0 SMIT14967 itcm_i_44547 44548 Delgrandine 24893021 CC(=O)O[C@H]1C(C(C23C([C@]1(C)C=O)C4C(C56C2C(C([C@@H](C5C3N4C)OC(=O)C7=CC=CC=C7)C(=C)C6)OC(=O)C)O)OC(=O)C)OC(=O)C8=CC=CC=C8 CC(=O)O[C@H]1C(C(C23C([C@]1(C)C=O)C4C(C56C2C(C([C@@H](C5C3N4C)OC(=O)C7=CC=CC=C7)C(=C)C6)OC(=O)C)O)OC(=O)C)OC(=O)C8=CC=CC=C8 2 SMIT14968 itcm_i_44548 44549 Delphatine 5316490 CCN1C[C@@]2(CCC(C34C2[C@@H]([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC CCN1C[C@@]2(CCC(C34C2[C@@H]([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC 0 SMIT14969 itcm_i_44549 44550 Delsemine A 24893685 CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N 1 SMIT14970 itcm_i_44550 44551 Delsemine B 24893622 CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N CCN1C[C@@]2(CCC(C34C2C([C@](C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N 1 SMIT14971 itcm_i_44551 44552 Delsoline 24883559 CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC 0 SMIT14972 itcm_i_44552 44553 Deltaline 54607995 CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5([C@@H]31)[C@]6(C[C@@H]([C@@H]7C[C@@H]4[C@@H]6C7OC)OC)OCO5)OC(=O)C)OC)C CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5([C@@H]31)[C@]6(C[C@@H]([C@@H]7C[C@@H]4[C@@H]6C7OC)OC)OCO5)OC(=O)C)OC)C 0 SMIT14973 itcm_i_44553 44554 Deltamine 5316506 CCN1C[C@@]2(CCC(C34C2[C@@H](C5(C31)[C@]6(C[C@@H](C7C[C@@]4(C6C7OC)O)OC)OCO5)O)OC)C CCN1C[C@@]2(CCC(C34C2[C@@H](C5(C31)[C@]6(C[C@@H](C7C[C@@]4(C6C7OC)O)OC)OCO5)O)OC)C 0 SMIT14974 itcm_i_44554 44555 Deltoin 5316507 C/C(=C/OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)/C(=O)C C/C(=C/OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)/C(=O)C 2 SMIT14975 itcm_i_44555 44556 Deltonin 24883847 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 0 SMIT14976 itcm_i_44556 44557 7-Demethoxytylophorine 5316514 COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC 3 SMIT14978 itcm_i_44557 44558 Demissine 11968403 C[C@H]1CC[C@H]2C([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C C[C@H]1CC[C@H]2C([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C 0 SMIT14984 itcm_i_44558 44559 Deoxycorticosterone 5316556 C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 0 SMIT14993 itcm_i_44559 44560 Deoxyelephantopin 6381428 C/C/1=C\C2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 C/C/1=C\C2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 0 SMIT14995 itcm_i_44560 44561 Deoxyharringtonine 56840949 CC(C)CC[C@](CC(=O)OC)(C(=O)OC1[C@H]2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O CC(C)CC[C@](CC(=O)OC)(C(=O)OC1[C@H]2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O 1 SMIT14998 itcm_i_44561 44562 1-Deoxynojirimycin 21769099 C1[C@@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O)O)O C1[C@@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O)O)O 0 SMIT15002 itcm_i_44562 44563 Des-O-Methyllasiodiplodin 5316596 C1CCCCOC(=O)C2=C(CCC1)C=C(C=C2O)O C1CCCCOC(=O)C2=C(CCC1)C=C(C=C2O)O 1 SMIT15010 itcm_i_44563 44564 Dianoside A 11968413 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O 0 SMIT15016 itcm_i_44564 44565 Diethyl Sulfide 143783 [2H]C([2H])([2H])C([2H])([2H])SCC [2H]C([2H])([2H])C([2H])([2H])SCC 0 SMIT15052 itcm_i_44565 44566 Dihydrocapsaicin 53394978 CC(C)C=CCCCCC(=O)NCC1CC=C(C(=C1)OC)O CC(C)C=CCCCCC(=O)NCC1CC=C(C(=C1)OC)O 0 SMIT15060 itcm_i_44566 44567 Dihydrocubebin 11428306 C1OC2=C(O1)C=C(C=C2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO C1OC2=C(O1)C=C(C=C2)C[C@H](CO)[C@H](CC3=CC4=C(C=C3)OCO4)CO 2 SMIT15062 itcm_i_44567 44568 5,6-Dihydroergosterol 5319548 CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 SMIT15068 itcm_i_44568 44569 Dihydrofoliamenthin 6325085 C[C@@H](CCC/C(=C\CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C C[C@@H](CCC/C(=C\CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C 0 SMIT15071 itcm_i_44569 44570 Dihydroquercetin 712318 C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 2 SMIT15086 itcm_i_44570 44571 Dihydrosolidagenone 5316740 CC1CC(=O)C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C CC1CC(=O)C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C 1 SMIT15091 itcm_i_44571 44572 22-Dihydrostigmast-4-En-3,6-Dione 10455054 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C 0 SMIT15092 itcm_i_44572 44573 Dihydrovalepotriate 5316745 CC(C)CCC(=O)O[C@H]1C2C(CC([C@@]23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C CC(C)CCC(=O)O[C@H]1C2C(CC([C@@]23CO3)OC(=O)C)C(=CO1)COC(=O)CC(C)C 0 SMIT15094 itcm_i_44573 44574 2',4'-Dihydroxyacetophenone 440082 C1=CC(=CC=C1C(=O)CO)O C1=CC(=CC=C1C(=O)CO)O 1 SMIT15096 itcm_i_44574 44575 1,2-Dimethylbenzene 137549 CC1=CC=CC=C1[CH2] CC1=CC=CC=C1[CH2] 1 SMIT15156 itcm_i_44575 44576 Dimethyl Sulfide 2724139 [2H]C([2H])([2H])SC([2H])([2H])[2H] [2H]C([2H])([2H])SC([2H])([2H])[2H] 0 SMIT15176 itcm_i_44576 44577 Diosbulbin C 5316912 C[C@@]12C[C@@H](OC13CC([C@H]4C2C[C@H](C[C@H]4C(=O)O)O)OC3=O)C5=COC=C5 C[C@@]12C[C@@H](OC13CC([C@H]4C2C[C@H](C[C@H]4C(=O)O)O)OC3=O)C5=COC=C5 1 SMIT15183 itcm_i_44577 44578 Diosgenin Acetate 50989896 C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 0 SMIT15185 itcm_i_44578 44579 Dipentene 20238413 CCCCC.CCCC=C CCCCC.CCCC=C 0 SMIT15192 itcm_i_44579 44580 Dipiperitylmagnolol 5316936 CC1=C[C@H](C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CC[C@H]4C(C)C)C)O)CC=C CC1=C[C@H](C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CC[C@H]4C(C)C)C)O)CC=C 2 SMIT15195 itcm_i_44580 44581 Dodecane 5359624 CCCCCCCCCCC[CH2] CCCCCCCCCCC[CH2] 0 SMIT15203 itcm_i_44581 44582 Dopa 23702456 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[+] CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[+] 0 SMIT15207 itcm_i_44582 44583 Dulcitol 5460044 C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O 0 SMIT15209 itcm_i_44583 44584 Dunnisinin 5316976 COC(=O)C1COC2[C@H]3[C@@H]1C=C[C@]3(CO2)O COC(=O)C1COC2[C@H]3[C@@H]1C=C[C@]3(CO2)O 0 SMIT15210 itcm_i_44584 44585 Ebeiensine 5320448 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 0 SMIT15211 itcm_i_44585 44586 Eburicol 44424396 C[C@H]1CC[C@]2(C(C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C C[C@H]1CC[C@]2(C(C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C 0 SMIT15215 itcm_i_44586 44587 Ecgonine 54613781 CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)O)C(=O)[O-])O CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)O)C(=O)[O-])O 0 SMIT15217 itcm_i_44587 44588 Elatine 42622686 CCN1C[C@@]2(CCC([C@@]34C2C([C@]5(C31)[C@]6(CC([C@H]7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C CCN1C[C@@]2(CCC([C@@]34C2C([C@]5(C31)[C@]6(CC([C@H]7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C 1 SMIT15231 itcm_i_44588 44589 Elemol 11064030 CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C(C)(C)O CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C(C)(C)O 0 SMIT15233 itcm_i_44589 44590 Elenolide 5317027 C/C=C(/C=O)\[C@@H]1CC(=O)OC=C1OC(=O)C C/C=C(/C=O)\[C@@H]1CC(=O)OC=C1OC(=O)C 0 SMIT15234 itcm_i_44590 44591 Enhydrin 44409570 C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C 0 SMIT15244 itcm_i_44591 44592 Ephedrine 11972440 CC([C@H](C1=CC=CC=C1)O)NC CC([C@H](C1=CC=CC=C1)O)NC 1 SMIT15245 itcm_i_44592 44593 16-Episarpagine 9548891 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@H]2CC4=C3NC5=C4C=C(C=C5)O)CO C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@H]2CC4=C3NC5=C4C=C(C=C5)O)CO 2 SMIT15270 itcm_i_44593 44594 Eremophilenolide 10933426 C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@@H]3C2)C)C C[C@H]1CCC[C@H]2[C@@]1(CC3=C(C(=O)O[C@@H]3C2)C)C 0 SMIT15293 itcm_i_44594 44595 Ergosterol Peroxide 6475145 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 SMIT15295 itcm_i_44595 44596 Ergotamine 46173202 CC1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5C[NH+](C6CC7=CNC8=CC=CC(=C78)C6=C5)C CC1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5C[NH+](C6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 SMIT15296 itcm_i_44596 44597 Erycibe Alkaloid Ii 5317195 CC(=O)O[C@H]1C[C@@H]2C(CC[C@H]1N2C)O CC(=O)O[C@H]1C[C@@H]2C(CC[C@H]1N2C)O 0 SMIT15305 itcm_i_44597 44598 Esculentoside B 5317214 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(CC5(CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(CC5(CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT15312 itcm_i_44598 44599 Esculentoside C 11968457 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT15313 itcm_i_44599 44600 Esculentoside D 5317216 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC 0 SMIT15314 itcm_i_44600 44601 Esculentoside E 6325161 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT15315 itcm_i_44601 44602 Esculentoside F 11968458 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O 0 SMIT15316 itcm_i_44602 44603 Esculentoside H 11968459 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC 0 SMIT15317 itcm_i_44603 44604 Eseramine 3083935 C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC 1 SMIT15318 itcm_i_44604 44605 Estriol 16757678 C[C@]12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O C[C@]12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O 1 SMIT15319 itcm_i_44605 44606 Ethyl Benzoate 11240586 [2H]C1=CC=C(C=C1)C(=O)OCC [2H]C1=CC=C(C=C1)C(=O)OCC 1 SMIT15324 itcm_i_44606 44607 Ethyl-P-Methoxycinmate 53445188 CCC(=CC1=CC=C(C=C1)OC)C(=O)[O-] CCC(=CC1=CC=C(C=C1)OC)C(=O)[O-] 1 SMIT15341 itcm_i_44607 44608 Ethyl Pyroglutamate 643508 CCOC(=O)[C@H]1CCC(=O)N1 CCOC(=O)[C@H]1CCC(=O)N1 0 SMIT15343 itcm_i_44608 44609 Eucommin A 45482331 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC 2 SMIT15346 itcm_i_44609 44610 Eugenol Methyl Ether 21972505 COC.COC1=C(C=CC(=C1)CC=C)O COC.COC1=C(C=CC(=C1)CC=C)O 1 SMIT15353 itcm_i_44610 44611 Euonymine 44593671 CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 SMIT15354 itcm_i_44611 44612 Euparotin 10384889 C/C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)O C/C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)O 0 SMIT15356 itcm_i_44612 44613 Eupatolin 44259815 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT15357 itcm_i_44613 44614 Eupatoriopicrin 24838342 C/C/1=C\[C@@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)/C(=C/CO)/CO C/C/1=C\[C@@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)/C(=C/CO)/CO 0 SMIT15358 itcm_i_44614 44615 Eupatoroxin 6376473 C/C=C(\C)/C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O C/C=C(\C)/C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O 0 SMIT15359 itcm_i_44615 44616 Euphorbia Factor Ti2 6325171 CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@@]3(C([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@@]3(C([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO 0 SMIT15363 itcm_i_44616 44617 Evocarpine 6449791 CCCCCCCCCC/C=C/CC1=C2C(=CC=C1)C(=O)C=CN2C CCCCCCCCCC/C=C/CC1=C2C(=CC=C1)C(=O)C=CN2C 2 SMIT15368 itcm_i_44617 44618 Fagomine 11389465 C1CN[C@H]([C@@H]([C@@H]1O)O)CO C1CN[C@H]([C@@H]([C@@H]1O)O)CO 0 SMIT15375 itcm_i_44618 44619 Febrifugine 11208839 C1C[C@@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O C1C[C@@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O 2 SMIT15387 itcm_i_44619 44620 Fenchyl Alcohol 6997371 C[C@@]12CC[C@@H](C1)C([C@@H]2O)(C)C C[C@@]12CC[C@@H](C1)C([C@@H]2O)(C)C 0 SMIT15388 itcm_i_44620 44621 Fenfangjine A 5317331 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)OC)OC)OC 4 SMIT15389 itcm_i_44621 44622 8-O-Feruloylharpagide 24893235 C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC 1 SMIT15395 itcm_i_44622 44623 6'''-Feruloylspinosin 11972349 COC1=C(C=CC(=C1)/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O COC1=C(C=CC(=C1)/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O 4 SMIT15397 itcm_i_44623 44624 Flavonol 25201487 C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[O-] C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[O-] 3 SMIT15400 itcm_i_44624 44625 Flavoxanthin 10257732 CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)\C)/C CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)\C)/C 0 SMIT15401 itcm_i_44625 44626 Foliosidine 16219364 CC(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)(O)OC CC(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)(O)OC 2 SMIT15405 itcm_i_44626 44627 Forsythoside A 45358127 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 SMIT15410 itcm_i_44627 44628 Forsythoside B 44429859 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@@H]4[C@H](C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@@H]4[C@H](C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 SMIT15411 itcm_i_44628 44629 Forsythoside D 5317383 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)O)O)O)O 1 SMIT15413 itcm_i_44629 44630 Fortuneine 5317384 CO[C@H]1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1 CO[C@H]1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1 1 SMIT15414 itcm_i_44630 44631 Fumaricine 609998 CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC 2 SMIT15420 itcm_i_44631 44632 Fungisterol 11560405 C[C@H](CC[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C C[C@H](CC[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT15422 itcm_i_44632 44633 Furanodiene 5317424 C/C/1=C/CC2=C(C/C(=C\CC1)/C)OC=C2C C/C/1=C/CC2=C(C/C(=C\CC1)/C)OC=C2C 1 SMIT15424 itcm_i_44633 44634 Galanthamine 21946319 CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br 1 SMIT15438 itcm_i_44634 44635 Ganoderiol A 5317511 C[C@]12CC[C@@H](C(C1CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@@H](CCC(C(C)(C)O)O)CO)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@@H](CCC(C(C)(C)O)O)CO)C)C)(C)C)O 0 SMIT15489 itcm_i_44635 44636 Ganoderiol B 5317512 C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 SMIT15490 itcm_i_44636 44637 Ganoderiol D 5317513 CC(CC[C@H]([C@@](C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C CC(CC[C@H]([C@@](C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C 0 SMIT15491 itcm_i_44637 44638 Ganoderiol F 10253465 CC(CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT15492 itcm_i_44638 44639 Ganodermanondiol 46888221 C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT15493 itcm_i_44639 44640 Ganodermanontriol 10096366 CC(CC[C@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C CC(CC[C@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT15495 itcm_i_44640 44641 Ganosporelactone A 132112 C[C@@H]1C[C@@]2(C[C@H](C(=O)OCC3(C4C[C@H](C5=C([C@]4(CCC3=O)C)C(=O)[C@H]([C@@]6(C1[C@@H]2C(=O)[C@@]56C)C)O)O)C)C)O C[C@@H]1C[C@@]2(C[C@H](C(=O)OCC3(C4C[C@H](C5=C([C@]4(CCC3=O)C)C(=O)[C@H]([C@@]6(C1[C@@H]2C(=O)[C@@]56C)C)O)O)C)C)O 0 SMIT15502 itcm_i_44641 44642 Ganosporelactone B 5317523 C[C@@H]1C[C@]2(CC(C3C2C(=O)C4([C@@]3([C@@H](C(=O)C5=C4[C@H](CC6[C@@]5(CCC(C6(C)C)O)C)O)O)C)C)C)OC1=O C[C@@H]1C[C@]2(CC(C3C2C(=O)C4([C@@]3([C@@H](C(=O)C5=C4[C@H](CC6[C@@]5(CCC(C6(C)C)O)C)O)O)C)C)C)OC1=O 0 SMIT15503 itcm_i_44642 44643 Gardendiol 5317525 C[C@]1([C@H]2CC=C([C@H]2COC1=O)CO)CO C[C@]1([C@H]2CC=C([C@H]2COC1=O)CO)CO 0 SMIT15506 itcm_i_44643 44644 Gardenone 5317526 CCO[C@@]1([C@H]2CC(=O)CC(C2CO1)(C)C)C CCO[C@@]1([C@H]2CC(=O)CC(C2CO1)(C)C)C 0 SMIT15508 itcm_i_44644 44645 Gardenoside 53297356 COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT15509 itcm_i_44645 44646 Genistein 7-Glucoside 5284639 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O 3 SMIT15517 itcm_i_44646 44647 Genistein 8-C-Glucoside 44257270 C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O 3 SMIT15518 itcm_i_44647 44648 Germanicol 11611623 C[C@@]12CC[C@@]3(C(C1=CC(CC2)(C)C)CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C C[C@@]12CC[C@@]3(C(C1=CC(CC2)(C)C)CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C 0 SMIT15534 itcm_i_44648 44649 Gibberellin A3 44630304 C[C@]12[C@@H](C=C[C@@]3(C1[C@H]([C@]45[C@@H]3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O C[C@]12[C@@H](C=C[C@@]3(C1[C@H]([C@]45[C@@H]3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O 0 SMIT15535 itcm_i_44649 44650 Gibberellin A5 5317584 C[C@]12C=CCC3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O C[C@]12C=CCC3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O 0 SMIT15536 itcm_i_44650 44651 Gibberellin A8 52921567 C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)[O-] C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)[O-] 0 SMIT15537 itcm_i_44651 44652 Gibberellin A20 52921566 C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O 0 SMIT15538 itcm_i_44652 44653 Ginkgolide B 45358010 C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O 0 SMIT15556 itcm_i_44653 44654 Ginkgolide J 45358012 C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O 0 SMIT15557 itcm_i_44654 44655 Ginsenoside F1 162741 CC(=CCC[C@](C)([C@]1(CC[C@]2([C@H]1[C@H](CC3C2C[C@H](C4[C@@]3(CCC(C4(C)C)O)C)O)O)C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C CC(=CCC[C@](C)([C@]1(CC[C@]2([C@H]1[C@H](CC3C2C[C@H](C4[C@@]3(CCC(C4(C)C)O)C)O)O)C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)C 0 SMIT15559 itcm_i_44655 44656 Ginsenoyne D 11311562 CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(CC)O CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(CC)O 0 SMIT15593 itcm_i_44656 44657 Gloeosteretriol 10800959 C[C@H]1[C@@H](C[C@@]2([C@]1([C@H]3CC(C[C@]3(C2)O)(C)C)C)O)O C[C@H]1[C@@H](C[C@@]2([C@]1([C@H]3CC(C[C@]3(C2)O)(C)C)C)O)O 0 SMIT15605 itcm_i_44657 44658 Glucocheirolin 9548643 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT15606 itcm_i_44658 44659 Glucosturtiin 11611665 [2H]C1=C(C(=C(C(=C1[2H])[2H])CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[2H])[2H] [2H]C1=C(C(=C(C(=C1[2H])[2H])CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[2H])[2H] 1 SMIT15609 itcm_i_44659 44660 Glucoraphanin 9548633 CS(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O CS(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 0 SMIT15636 itcm_i_44660 44661 Glycerol 57339130 C([C@H](C1OO1)O)O C([C@H](C1OO1)O)O 0 SMIT15643 itcm_i_44661 44662 Glycine 44570740 C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]1CC(CC2)(C)C)C C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]1CC(CC2)(C)C)C 0 SMIT15647 itcm_i_44662 44663 Glycyphyllin 42607693 CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O 2 SMIT15650 itcm_i_44663 44664 Glyeurysaponin 11968520 CC1(C2CCC3(C(C2(CCC1[O+]=C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C CC1(C2CCC3(C(C2(CCC1[O+]=C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C 0 SMIT15656 itcm_i_44664 44665 Glyyunnprosapogenin D 5317770 CC1(C2CCC3(C(C2(CC(C1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)(C)C(=O)O)C)C CC1(C2CCC3(C(C2(CC(C1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)(C)C(=O)O)C)C 0 SMIT15660 itcm_i_44665 44666 Gnoscopine 5317792 CC1=C2CCN(C(C2=C(C3=C1OCO3)OC)[C@@H]4C5=C(C(=C)O4)C(=C(C=C5)OC)OC)C CC1=C2CCN(C(C2=C(C3=C1OCO3)OC)[C@@H]4C5=C(C(=C)O4)C(=C(C=C5)OC)OC)C 2 SMIT15662 itcm_i_44666 44667 Gomisin A 15608605 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3 2 SMIT15663 itcm_i_44667 44668 Gomphrenin I 25244723 C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)[O-] C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)[O-] 1 SMIT15665 itcm_i_44668 44669 Gomphrenin Iii 6325292 C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O 2 SMIT15667 itcm_i_44669 44670 Gomphrenin V 6325296 COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H]([N+](=C/C=C/5\C[C@@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)O)O)O)O 2 SMIT15668 itcm_i_44670 44671 Gossypitrin 10254562 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O 3 SMIT15674 itcm_i_44671 44672 Gossypol 25201041 CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C=C4C(=C(C(=C(C4=C3C)C(C)C)O)O)C=O)O)O CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C=C4C(=C(C(=C(C4=C3C)C(C)C)O)O)C=O)O)O 4 SMIT15675 itcm_i_44672 44673 Gramine 3480616 C[NH+](C)CC1=CNC2=CC=CC=C21 C[NH+](C)CC1=CNC2=CC=CC=C21 2 SMIT15676 itcm_i_44673 44674 Grifolin 6437622 CCC(C)(C(/C=C/C=C(\C)/CCC=C(C)C)O)O CCC(C)(C(/C=C/C=C(\C)/CCC=C(C)C)O)O 0 SMIT15680 itcm_i_44674 44675 Guaiacol 10725347 [2H]C1=C(C(=CC=C1)OC)O [2H]C1=C(C(=CC=C1)OC)O 1 SMIT15682 itcm_i_44675 44676 Guaijaverin 44259215 C1[C@@H](C(C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O C1[C@@H](C(C([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O 3 SMIT15692 itcm_i_44676 44677 Guaiol 9899341 CC1CC[C@H](CC2=C1CCC2C)C(C)(C)O CC1CC[C@H](CC2=C1CCC2C)C(C)(C)O 0 SMIT15693 itcm_i_44677 44678 Hamamelitannin 16211077 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O 2 SMIT15699 itcm_i_44678 44679 Hapepunine 6325327 CC1CCC(N(C1)C)[C@@H](C)C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O CC1CCC(N(C1)C)[C@@H](C)C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O 0 SMIT15703 itcm_i_44679 44680 Helelin 10400473 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 0 SMIT15710 itcm_i_44680 44681 1-Heptadecanol 10015395 CCCCCCCCCCCCCCCC[14CH2]O CCCCCCCCCCCCCCCC[14CH2]O 0 SMIT15720 itcm_i_44681 44682 Heptal 53630757 [CH2-]CCCCCC#[O+] [CH2-]CCCCCC#[O+] 0 SMIT15727 itcm_i_44682 44683 Heptane 524600 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] 0 SMIT15728 itcm_i_44683 44684 2-Heptanol 53630862 C=C(CCCC[CH2+])[O-] C=C(CCCC[CH2+])[O-] 0 SMIT15729 itcm_i_44684 44685 Hericenone H 5318024 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(CCC(O2)(C)CC(=O)C=C(C)C)C(=C1)OC)C=O CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(CCC(O2)(C)CC(=O)C=C(C)C)C(=C1)OC)C=O 1 SMIT15735 itcm_i_44685 44686 Herndezine 362567 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6C)OC)OC3=C(C(=C2OC)OC)OC)C=C5 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6C)OC)OC3=C(C(=C2OC)OC)OC)C=C5 4 SMIT15736 itcm_i_44686 44687 Herndifoline 5475263 COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O 2 SMIT15737 itcm_i_44687 44688 Hesperetin 49859576 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O 2 SMIT15739 itcm_i_44688 44689 Heteratisine 25084349 CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H](C([C@H]31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H](C([C@H]31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C 0 SMIT15740 itcm_i_44689 44690 Heterodendrin 4479450 CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O 0 SMIT15741 itcm_i_44690 44691 Hexanol 53627517 [CH2+]CCCCC[O-] [CH2+]CCCCC[O-] 0 SMIT15750 itcm_i_44691 44692 Hinokiflavone 42607509 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O 6 SMIT15759 itcm_i_44692 44693 Cis-Hinokiresinol 6440617 C=CC(/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O C=CC(/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O 2 SMIT15760 itcm_i_44693 44694 Hippeastrine 10358316 CN1CCC2=C[C@@H]([C@@H]3[C@H](C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O CN1CCC2=C[C@@H]([C@@H]3[C@H](C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O 1 SMIT15761 itcm_i_44694 44695 Hispaglabridin A 5318056 CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(CC4)(C)C)OC2)O)C CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(CC4)(C)C)OC2)O)C 2 SMIT15762 itcm_i_44695 44696 L-Histidine 14259267 C1=C(NC=N1)CC(C(=O)O)N.Cl C1=C(NC=N1)CC(C(=O)O)N.Cl 1 SMIT15768 itcm_i_44696 44697 L-Homoarginine 25245470 C(CC[NH+]=C(N)N)CC(C(=O)[O-])[NH3+] C(CC[NH+]=C(N)N)CC(C(=O)[O-])[NH3+] 0 SMIT15771 itcm_i_44697 44698 Homochelidonine 3446460 CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5 CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5 2 SMIT15772 itcm_i_44698 44699 L-Homocysteine 10154084 C(CS)[13CH](C(=O)O)N C(CS)[13CH](C(=O)O)N 0 SMIT15773 itcm_i_44699 44700 Homoeriodictyol 25200448 COC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O COC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O 2 SMIT15774 itcm_i_44700 44701 Homoharringtonine 56841046 CC(C)(CCC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O CC(C)(CCC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O 1 SMIT15776 itcm_i_44701 44702 Homotaloin 11968593 COC1=C(C=CC2=C1C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)O)O COC1=C(C=CC2=C1C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)O)O 2 SMIT15777 itcm_i_44702 44703 Homoorientin 44257906 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O 3 SMIT15778 itcm_i_44703 44704 L-Homoserine 44539543 C(CO)[C@@H](C(=O)O)N.Cl C(CO)[C@@H](C(=O)O)N.Cl 0 SMIT15781 itcm_i_44704 44705 Sym-Homospermidine 25245489 C(CC[NH2+]CCCC[NH3+])C[NH3+] C(CC[NH2+]CCCC[NH3+])C[NH3+] 0 SMIT15782 itcm_i_44705 44706 Hordatine A 46173494 C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O 2 SMIT15785 itcm_i_44706 44707 Humulone 25203320 CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)[O-] CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)[O-] 0 SMIT15790 itcm_i_44707 44708 Hupehemonoside 6325353 C[C@H]1CC[C@@H]2[C@@]([C@@H]3CCC4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O C[C@H]1CC[C@@H]2[C@@]([C@@H]3CCC4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)O 0 SMIT15791 itcm_i_44708 44709 Hydrocotarnine 6419942 CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Br CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Br 1 SMIT15794 itcm_i_44709 44710 P-Hydroxybenzaldehyde 10701848 [2H]C1=C(C(=C(C(=C1C(=O)[2H])[2H])[2H])O)[2H] [2H]C1=C(C(=C(C(=C1C(=O)[2H])[2H])[2H])O)[2H] 1 SMIT15810 itcm_i_44710 44711 19-(R)-Hydroxydihydrogelsemine 5318191 CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6NC4=O)C)O CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6NC4=O)C)O 1 SMIT15832 itcm_i_44711 44712 3-Hydroxyglabrol 5318216 CC(=CCC1=C(C=CC(=C1)C2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C CC(=CCC1=C(C=CC(=C1)C2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C 2 SMIT15844 itcm_i_44712 44713 2-Hydroxy-3-Methoxystrychnine 5318279 COC1=C(C=C2C3C4C(=CCC(=O)N4C2=C1)C\5CC36CCN6C/C5=C\CO)O COC1=C(C=C2C3C4C(=CCC(=O)N4C2=C1)C\5CC36CCN6C/C5=C\CO)O 1 SMIT15884 itcm_i_44713 44714 Cis-4-Hydroxyproline 69248 C1[C@H](NCC1O)C(=O)O C1[C@H](NCC1O)C(=O)O 0 SMIT15905 itcm_i_44714 44715 3-Hydroxyproline 11137200 C1CN[C@H]([C@H]1O)C(=O)O C1CN[C@H]([C@H]1O)C(=O)O 0 SMIT15906 itcm_i_44715 44716 Trans-4-Hydroxyproline 6971053 C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O 0 SMIT15907 itcm_i_44716 44717 Hydroxysafflor Yellow A 49798103 C1=CC(=CC=C1/C=C/C(=C/2\C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O C1=CC(=CC=C1/C=C/C(=C/2\C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O 1 SMIT15912 itcm_i_44717 44718 16-Hydroxytriptolide 9821023 CC(CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C CC(CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C 0 SMIT15923 itcm_i_44718 44719 Hypecoumine 5318389 C1OC2=C(O1)C=C3C(=C2)C=CN=C3C4C5=CC6=C(C=C5C(=O)O4)OCO6 C1OC2=C(O1)C=C3C(=C2)C=CN=C3C4C5=CC6=C(C=C5C(=O)O4)OCO6 3 SMIT15928 itcm_i_44719 44720 Hypoxanthine 44134773 C1=NC2=C([N-]1)C(=NC=N2)[O-].[+].[+] C1=NC2=C([N-]1)C(=NC=N2)[O-].[+].[+] 2 SMIT15931 itcm_i_44720 44721 Ibogaine 11723059 [3H]C1=CC(=CC2=C1NC3=C2CCN4C[C@@H]5C[C@@H]([C@H]4[C@H]3C5)CC)OC [3H]C1=CC(=CC2=C1NC3=C2CCN4C[C@@H]5C[C@@H]([C@H]4[C@H]3C5)CC)OC 2 SMIT15933 itcm_i_44721 44722 Icajine 5318398 CN1CC[C@]23[C@@H]4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC=CC=C36)C1 CN1CC[C@]23[C@@H]4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC=CC=C36)C1 1 SMIT15934 itcm_i_44722 44723 Intermedine 5318450 CC(C(C(=O)OC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O CC(C(C(=O)OC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O 0 SMIT15952 itcm_i_44723 44724 Ipolamiide 24177537 C[C@@]1(CC[C@]2([C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@@]1(CC[C@]2([C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 SMIT15961 itcm_i_44724 44725 Isatidine 23305122 C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C 0 SMIT15967 itcm_i_44725 44726 Isoacolamone 5318492 CC1=CCC[C@]2(C1C(=O)[C@@H](CC2)C(C)C)C CC1=CCC[C@]2(C1C(=O)[C@@H](CC2)C(C)C)C 0 SMIT15969 itcm_i_44726 44727 Isobaimuxinol 10955627 C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)CO C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)CO 0 SMIT15984 itcm_i_44727 44728 Isobrucine 5318514 COC1=C(C=C2C(=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)OC COC1=C(C=C2C(=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)OC 1 SMIT15988 itcm_i_44728 44729 Isocarlinoside 44257926 C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O 3 SMIT16007 itcm_i_44729 44730 Isococculidine 3488097 COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1 COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1 1 SMIT16014 itcm_i_44730 44731 Isocorydine 6919029 C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O 1 SMIT16015 itcm_i_44731 44732 Isocucurbitacin D 10649544 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)[C@@](C)(C(=O)/C=C/C(C)(C)O)O)O C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)C)C)[C@@](C)(C(=O)/C=C/C(C)(C)O)O)O 0 SMIT16018 itcm_i_44732 44733 Isoglycyrol 5318570 CC1(CCC2=C(C=C3C(=C2O1)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)OC)C CC1(CCC2=C(C=C3C(=C2O1)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)OC)C 4 SMIT16033 itcm_i_44733 44734 Isoguanine 410436 C1=NC2C(=NC(=O)NC2=N1)N C1=NC2C(=NC(=O)NC2=N1)N 0 SMIT16034 itcm_i_44734 44735 Isohyperoside 10226724 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H](O4)C(CO)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H](O4)C(CO)O)O)O)O)O 3 SMIT16036 itcm_i_44735 44736 Isomaltose 5460022 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O 0 SMIT16046 itcm_i_44736 44737 Isoplumericin 6330209 C/C=C\1/[C@@H]2[C@]3(C=C[C@@H]4[C@H]3[C@H](O2)OC=C4C(=O)OC)OC1=O C/C=C\1/[C@@H]2[C@]3(C=C[C@@H]4[C@H]3[C@H](O2)OC=C4C(=O)OC)OC1=O 0 SMIT16063 itcm_i_44737 44738 Isopulegol 11126484 C[C@H]1CC[C@H]([C@H](C1)O)C(=C)C C[C@H]1CC[C@H]([C@H](C1)O)C(=C)C 0 SMIT16075 itcm_i_44738 44739 Isoscoparin 44258154 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O 3 SMIT16081 itcm_i_44739 44740 Isosilybin A 46186856 COC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT16083 itcm_i_44740 44741 Isosilybin B 46186857 COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT16084 itcm_i_44741 44742 Isosinomenine 11667062 CN1CC[C@@]23C=C(C(=O)C[C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC CN1CC[C@@]23C=C(C(=O)C[C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC 1 SMIT16086 itcm_i_44742 44743 Isostrychnine 5318675 C1CN2C/C(=C\CO)/C3CC2C14C5C3=CCC(=O)N5C6=CC=CC=C46 C1CN2C/C(=C\CO)/C3CC2C14C5C3=CCC(=O)N5C6=CC=CC=C46 1 SMIT16087 itcm_i_44743 44744 Isotenulin 16745519 C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C 0 SMIT16090 itcm_i_44744 44745 Isothebaine 739273 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=CC=C4)OC)O)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=CC=C4)OC)O)OC 2 SMIT16092 itcm_i_44745 44746 Isotrilobine 44143978 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C8C(=C(C=C7CCN6C)OC)OC(=C3O8)C=C2)C=C5 CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C8C(=C(C=C7CCN6C)OC)OC(=C3O8)C=C2)C=C5 4 SMIT16094 itcm_i_44746 44747 Isoxanthohumol 25200491 CC(=CCC1=C2C(=C(C=C1[O-])OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C CC(=CCC1=C2C(=C(C=C1[O-])OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C 2 SMIT16101 itcm_i_44747 44748 Jatropham 5325835 CC1=C[C@@H](NC1=O)O CC1=C[C@@H](NC1=O)O 0 SMIT16111 itcm_i_44748 44749 Jinkohol Ii 10889508 C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H](C3)[C@@H](C2(C)C)CO C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H](C3)[C@@H](C2(C)C)CO 0 SMIT16122 itcm_i_44749 44750 Jujubasaponin V 10418389 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CCC6C7[C@@](C(O[C@@]78C[C@]6([C@@]5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CCC6C7[C@@](C(O[C@@]78C[C@]6([C@@]5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 SMIT16125 itcm_i_44750 44751 Jujubasaponin Vi 10079038 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CCC6C7[C@@]8([C@@H](C[C@@H](O8)C(C)(C)O)O[C@@]79C[C@]6([C@@]5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CCC6C7[C@@]8([C@@H](C[C@@H](O8)C(C)(C)O)O[C@@]79C[C@]6([C@@]5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O 0 SMIT16126 itcm_i_44751 44752 Jujubogenin 5318721 CC(=CC1CC(C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C CC(=CC1CC(C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C 0 SMIT16127 itcm_i_44752 44753 Jujuboside C 11968657 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O 0 SMIT16128 itcm_i_44753 44754 Kadsurenin K 5318744 C[C@@H]1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC C[C@@H]1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC 1 SMIT16140 itcm_i_44754 44755 Kadsurenin M 10520316 C[C@H]1[C@@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC C[C@H]1[C@@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC 2 SMIT16142 itcm_i_44755 44756 Kaempferide 25201489 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-] COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-] 3 SMIT16144 itcm_i_44756 44757 Kaempferol-3,7-Diglucoside 11972390 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 3 SMIT16149 itcm_i_44757 44758 Kalopax Saponin C 10534516 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O 0 SMIT16158 itcm_i_44758 44759 Karacolidine 5318777 CCN1C[C@@]2(CCC(C34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@]4(C5C6O)O)OC)O)O)C CCN1C[C@@]2(CCC(C34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@]4(C5C6O)O)OC)O)O)C 0 SMIT16179 itcm_i_44759 44760 Karanjin 5274465 COC1=C(OC2=C(C1=O)C=CC3=C2C=CS3)C4=CC=CC=C4 COC1=C(OC2=C(C1=O)C=CC3=C2C=CS3)C4=CC=CC=C4 4 SMIT16181 itcm_i_44760 44761 Kingiside 6325484 CC1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C CC1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C 0 SMIT16188 itcm_i_44761 44762 Korseveriline 5318840 C[C@@H]1CCC2[C@@H](C3CCC4([C@@H]5C[C@H](C6CC(CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)O)C C[C@@H]1CCC2[C@@H](C3CCC4([C@@H]5C[C@H](C6CC(CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)O)C 0 SMIT16192 itcm_i_44762 44763 Korseverinine 5318841 C[C@@H]1CCC2[C@@H](C3CCC4C([C@@H]3CN2C1)CC5=C4CC(C6[C@@]5(CCC(C6)O)C)O)C C[C@@H]1CCC2[C@@H](C3CCC4C([C@@H]3CN2C1)CC5=C4CC(C6[C@@]5(CCC(C6)O)C)O)C 0 SMIT16193 itcm_i_44763 44764 Korsevinine 5318842 CC1CC2C(=NC1O2)C(C)C3CCC4[C@@]3(CCC5C4CC(=O)C6[C@@]5(CC[C@@H](C6)O)C)C CC1CC2C(=NC1O2)C(C)C3CCC4[C@@]3(CCC5C4CC(=O)C6[C@@]5(CC[C@@H](C6)O)C)C 0 SMIT16194 itcm_i_44764 44765 Kosamol A 5318844 CC(=CCC(CC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT16196 itcm_i_44765 44766 Kurchaline 5318883 C/C=C/1\C(CC2C1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C)O C/C=C/1\C(CC2C1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C)O 0 SMIT16209 itcm_i_44766 44767 Kushenol E 9979767 CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C 2 SMIT16214 itcm_i_44767 44768 Kushenol I 10253436 CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C 2 SMIT16218 | SMIT16223 itcm_i_44768 44769 Kushenol L 5318899 CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C 2 SMIT16221 itcm_i_44769 44770 Kushenol M 5318900 CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)O)C CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)CC(CC=C(C)C)C(=C)C)O)C 2 SMIT16222 itcm_i_44770 44771 Kusunol 5318906 C[C@H]1CCC=C2C1[C@@H](C(CC2)C(C)(C)O)C C[C@H]1CCC=C2C1[C@@H](C(CC2)C(C)(C)O)C 0 SMIT16228 itcm_i_44771 44772 Kuwanon G 10182259 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 0 SMIT16229 itcm_i_44772 44773 Kuwanon H 5481220 CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)OCC=C(C)C)O)O)O CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)OCC=C(C)C)O)O)O 5 SMIT16230 itcm_i_44773 44774 Lactiflorasyne 5318915 CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3 CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3 0 SMIT16235 itcm_i_44774 44775 Lactose 11970252 C([C@H]1[C@H](C(C([C@@H](O1)O)O)O)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O C([C@H]1[C@H](C(C([C@@H](O1)O)O)O)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O 0 SMIT16236 itcm_i_44775 44776 Lanosterol 44135612 CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(C4(C)C)O)C)C)C CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(C4(C)C)O)C)C)C 0 SMIT16241 itcm_i_44776 44777 Laurifoline 12305611 C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC)C C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC)C 2 SMIT16256 itcm_i_44777 44778 Lawsone 25202955 C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-] C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-] 1 SMIT16259 itcm_i_44778 44779 Leachianone G 25201713 CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)[O-])C CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)[O-])C 2 SMIT16261 itcm_i_44779 44780 Licarin A 6442393 C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)O)OC C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)O)OC 2 SMIT16277 itcm_i_44780 44781 Licoricidin 44257516 CC(C)/C=C/C1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)O)O CC(C)/C=C/C1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)O)O 2 SMIT16295 itcm_i_44781 44782 Licorisoflavan A 46232311 CC(=CCC1=C(C=CC(=C1O)[C@@H]2COC3=CC(=C(C(=C3C2=O)OC)CC=C(C)C)OC)O)C CC(=CCC1=C(C=CC(=C1O)[C@@H]2COC3=CC(=C(C(=C3C2=O)OC)CC=C(C)C)OC)O)C 2 SMIT16297 itcm_i_44782 44783 L-Limonene 5319026 CC1=CC[C@H](CC1)C(=C)C.S CC1=CC[C@H](CC1)C(=C)C.S 0 SMIT16302 itcm_i_44783 44784 Lindenene 5319032 CC1=COC2=C1CC3C(=C)C4CC4[C@@]3(C2)C CC1=COC2=C1CC3C(=C)C4CC4[C@@]3(C2)C 1 SMIT16306 itcm_i_44784 44785 Linderene Acetate 5325703 CC1=COC2=C1[C@H]([C@@H]3C(=C)[C@H]4C[C@H]4[C@]3(C2)C)OC(=O)C CC1=COC2=C1[C@H]([C@@H]3C(=C)[C@H]4C[C@H]4[C@]3(C2)C)OC(=O)C 1 SMIT16309 itcm_i_44785 44786 Lindestrenolide 5319039 CC1=C2CC3C(=C)CC=C[C@@]3(CC2OC1=O)C CC1=C2CC3C(=C)CC=C[C@@]3(CC2OC1=O)C 0 SMIT16310 itcm_i_44786 44787 Linoleyl Acetate 44134803 CCCCCC=CCC=CCCCCCCCCOC(=O)C CCCCCC=CCC=CCCCCCCCCOC(=O)C 0 SMIT16313 itcm_i_44787 44788 Lirinidine 821343 CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)O)OC CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)O)OC 2 SMIT16320 itcm_i_44788 44789 Lirioresinol B Dimethyl Ether 24838285 COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC 2 SMIT16323 itcm_i_44789 44790 Lithospermidin B 5319057 CC(C)CC(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CC(C)CC(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16328 itcm_i_44790 44791 Lokundjoside 3032517 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O 0 SMIT16331 itcm_i_44791 44792 Longikaurin A 10472944 CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C 0 SMIT16333 itcm_i_44792 44793 Longispinogenin 23641100 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O 0 SMIT16335 itcm_i_44793 44794 Lucidone A 178979 CC(=O)[C@H]1CC(=O)C2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C CC(=O)[C@H]1CC(=O)C2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 SMIT16361 itcm_i_44794 44795 Lucidumol A 10838201 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 SMIT16364 itcm_i_44795 44796 Lupanine 6987464 C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O 0 SMIT16365 itcm_i_44796 44797 Lupeol Acetate 11908310 CC(=C)[C@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C CC(=C)[C@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C 0 SMIT16367 itcm_i_44797 44798 Lupiwighteone 25246032 CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C 3 SMIT16368 itcm_i_44798 44799 Lutein 25245095 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=C[C@@H](CC2(C)C)O)C)/C)/C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=C[C@@H](CC2(C)C)O)C)/C)/C 0 SMIT16369 itcm_i_44799 44800 Luteone 25245991 CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)[O-])C CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)[O-])C 3 SMIT16374 itcm_i_44800 44801 Lycodoline 5319122 CC1CC2CC(=O)C3CCCN4C3(C1)[C@@]2(CCC4)O CC1CC2CC(=O)C3CCCN4C3(C1)[C@@]2(CCC4)O 0 SMIT16375 itcm_i_44801 44802 Lycopene 54603520 CC(=CCC/C(=C\C=C\C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C(\C=C\C=C(/CCC=C(C)C)\C)/C)\C)/C)\C)/C)C CC(=CCC/C(=C\C=C\C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C(\C=C\C=C(/CCC=C(C)C)\C)/C)\C)/C)\C)/C)C 0 SMIT16376 itcm_i_44802 44803 Lycophyll 6325554 CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C/C=C(/C)\CC/C=C(/C)\CO)/C)C)CC/C=C(\C)/CO CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C/C=C(/C)\CC/C=C(/C)\CO)/C)C)CC/C=C(\C)/CO 0 SMIT16377 itcm_i_44803 44804 Lycopsamine 44584035 C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O 0 SMIT16378 itcm_i_44804 44805 Lysergol 6604277 CN1C[C@@H](C=C2[C@@H]1CC3=CNC4=CC=CC2=C34)CO CN1C[C@@H](C=C2[C@@H]1CC3=CNC4=CC=CC2=C34)CO 2 SMIT16380 itcm_i_44805 44806 Maackiain 363863 C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 2 SMIT16383 itcm_i_44806 44807 Macranthoidin A 11968514 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 SMIT16391 itcm_i_44807 44808 Macranthoidin B 44146564 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)(C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)(C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O 0 SMIT16392 itcm_i_44808 44809 Macrostemonoside G 10396059 C[C@H]1[C@H]2C(CC3[C@@]2([C@@H](CC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)OC1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@H]1[C@H]2C(CC3[C@@]2([C@@H](CC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)OC1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 SMIT16403 itcm_i_44809 44810 Magnesium Lactate 44144458 CC(C(=O)[O-])[O-].CC(C(=O)[O-])[O-].[Mg+2] CC(C(=O)[O-])[O-].CC(C(=O)[O-])[O-].[Mg+2] 0 SMIT16407 itcm_i_44810 44811 Maltose 45109807 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O 0 SMIT16421 itcm_i_44811 44812 Massantin A 44336126 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C 4 SMIT16424 itcm_i_44812 44813 Massantin B 44336028 C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C 4 SMIT16425 itcm_i_44813 44814 Manghaslin 44259164 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O 3 SMIT16426 itcm_i_44814 44815 Mannose 24749 C(C(C(C(C(C=O)O)O)O)O)O C(C(C(C(C(C=O)O)O)O)O)O 0 SMIT16431 itcm_i_44815 44816 Maragenin Ii 5319270 C[C@@]12CC(=O)C3=C(C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)CC(CC3)(C)C C[C@@]12CC(=O)C3=C(C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)CC(CC3)(C)C 0 SMIT16433 itcm_i_44816 44817 Marrubiin 7061245 C[C@@H]1C[C@@H]2[C@@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C C[C@@H]1C[C@@H]2[C@@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C 1 SMIT16438 itcm_i_44817 44818 Meldenin 5319336 CC(=O)OC1C(C2C(CCC3(C2=CCC3C4=COC=C4)C)[C@@]5(C1C(C(=O)CC5)(C)C)C)O CC(=O)OC1C(C2C(CCC3(C2=CCC3C4=COC=C4)C)[C@@]5(C1C(C(=O)CC5)(C)C)C)O 1 SMIT16449 itcm_i_44818 44819 Menthiafolin 5319368 C/C(=C\CCC(C)(C=C)O)/C(=O)OC1CC2(C(=COC(C2(C)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O1)C C/C(=C\CCC(C)(C=C)O)/C(=O)OC1CC2(C(=COC(C2(C)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O1)C 0 SMIT16467 itcm_i_44819 44820 Meranzin 3819217 CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C 2 SMIT16469 itcm_i_44820 44821 Mesityl Oxide 11672660 CC(=C[13C](=O)C)C CC(=C[13C](=O)C)C 0 SMIT16471 itcm_i_44821 44822 2-Methanol Tetrahydropyran 7057982 C1CCO[C@H](C1)CO C1CCO[C@H](C1)CO 0 SMIT16473 itcm_i_44822 44823 Methionine Sulfoxide 56932118 C[S@@](=O)/C=C/[C@@H](C(=O)O)N C[S@@](=O)/C=C/[C@@H](C(=O)O)N 0 SMIT16475 itcm_i_44823 44824 Methoxyadiantifoline 9831996 CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC 4 SMIT16479 itcm_i_44824 44825 11-Methoxyhumantenine 6442992 C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C 1 SMIT16506 itcm_i_44825 44826 3-Methoxyicajine 5319456 CN1CCC23[C@@H]4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC(=C6)OC)C1 CN1CCC23[C@@H]4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC(=C6)OC)C1 1 SMIT16510 itcm_i_44826 44827 3'-Methoxypuerarin 10095078 COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O 3 SMIT16523 itcm_i_44827 44828 Methyl Allyl Thiosulfite 5319504 CSS(=O)CC=C CSS(=O)CC=C 0 SMIT16531 itcm_i_44828 44829 Methylamine 644041 C[NH3+] C[NH3+] 0 SMIT16533 itcm_i_44829 44830 Methylcyclohexane 14502 C=C1CCCCC1 C=C1CCCCC1 0 SMIT16573 itcm_i_44830 44831 3-Methylcyclohexanone 11708054 [13CH3]C1CCCC(=O)C1 [13CH3]C1CCCC(=O)C1 0 SMIT16574 itcm_i_44831 44832 2-Methylcyclopentanone 6999932 C[C@H]1CCCC1=O C[C@H]1CCCC1=O 0 SMIT16577 itcm_i_44832 44833 S-Methyl-L-Cysteine Sulfoxide 25202909 CS(=O)CC(C(=O)[O-])[NH3+] CS(=O)CC(C(=O)[O-])[NH3+] 0 SMIT16579 itcm_i_44833 44834 N-Methylcytisine 56840792 CC1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 CC1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 1 SMIT16580 itcm_i_44834 44835 Methyl Dihydrojasmote 21862951 CCCCC1CC(=O)CC1CC(=O)OC CCCCC1CC(=O)CC1CC(=O)OC 0 SMIT16587 itcm_i_44835 44836 24-Methylenelophenol 25201809 C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2CC[C@]4(C3CCC4[C@H](C)CCC(=C)C(C)C)C)C)O C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2CC[C@]4(C3CCC4[C@H](C)CCC(=C)C(C)C)C)C)O 0 SMIT16610 itcm_i_44836 44837 Methyl Lucidete E2 24202867 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(C(C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(C(C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C 0 SMIT16663 itcm_i_44837 44838 Methyllycaconitine 54604862 CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C 1 SMIT16669 itcm_i_44838 44839 Methyl Mercaptan 23453619 CS.[Pb] CS.[Pb] 0 SMIT16670 itcm_i_44839 44840 7-O-Methyl Morroniside 6325676 CC1C2C(CC(O1)OC)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC CC1C2C(CC(O1)OC)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC 0 SMIT16680 itcm_i_44840 44841 Methyl Tormentate 5319792 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)OC CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)OC 0 SMIT16726 itcm_i_44841 44842 Mimosine 1257702 C1=CN(C=C(C1=O)O)C[C@H](C(=O)O)N C1=CN(C=C(C1=O)O)C[C@H](C(=O)O)N 1 SMIT16752 itcm_i_44842 44843 Monocrotaline 56840789 C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O 0 SMIT16753 itcm_i_44843 44844 Monotropein 11574644 C1=CC(C2C1C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O C1=CC(C2C1C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O 0 SMIT16756 itcm_i_44844 44845 Morroniside 25178022 C[C@H]1C2[C@@H](OC=C(C2CC(O1)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C[C@H]1C2[C@@H](OC=C(C2CC(O1)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT16765 itcm_i_44845 44846 Moxartenolide 10043003 C/C=C(\C)/C(=O)O[C@@H]1CC(=C2[C@@H]([C@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C C/C=C(\C)/C(=O)O[C@@H]1CC(=C2[C@@H]([C@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C 0 SMIT16767 itcm_i_44846 44847 Moxartenone 10588505 CC1=CC(=O)[C@@H]2C3[C@H]1[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C CC1=CC(=O)[C@@H]2C3[C@H]1[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C 0 SMIT16768 itcm_i_44847 44848 Mukurozioside Ia 11968776 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CCCC(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CCCC(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O 0 SMIT16770 itcm_i_44848 44849 Mukurozioside Ib 11968777 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O 0 SMIT16771 itcm_i_44849 44850 Mukurozioside Iia 11968778 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OCC(C)CCC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)/C)/C)CO)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OCC(C)CCC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)/C)/C)CO)O)O)O)O 0 SMIT16772 itcm_i_44850 44851 Mukurozioside Iib 11968779 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O 0 SMIT16773 itcm_i_44851 44852 Multiflorin B 44258929 CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O 3 SMIT16783 itcm_i_44852 44853 Multiflorine 10060497 C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4 C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4 0 SMIT16784 itcm_i_44853 44854 Multinoside A 10304351 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 3 SMIT16785 itcm_i_44854 44855 Mutatochrome 6443299 CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C)(C)C CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C)(C)C 0 SMIT16791 itcm_i_44855 44856 Myricadiol 5319977 C[C@]12CC[C@@H](C(C1CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)CO)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)CO)C)C)(C)C)O 0 SMIT16794 itcm_i_44856 44857 Myrtanol 11084102 CC1([C@H]2CC[C@H]([C@@H]1C2)CO)C CC1([C@H]2CC[C@H]([C@@H]1C2)CO)C 0 SMIT16799 itcm_i_44857 44858 Myrtenol 6973635 CC1([C@@H]2CC=C([C@@H]1C2)CO)C CC1([C@@H]2CC=C([C@@H]1C2)CO)C 0 SMIT16801 itcm_i_44858 44859 phthazarin 10965344 C1CC(=O)C2=C(C=CC(=C2C1=O)O)O C1CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT16803 itcm_i_44859 44860 rcotoline 3496496 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 2 SMIT16806 itcm_i_44860 44861 rdol 5320013 CC(C)C1CCC(=C)C2CCC(C2C1)(C)O CC(C)C1CCC(=C)C2CCC(C2C1)(C)O 0 SMIT16810 itcm_i_44861 44862 rdosinone 281075 CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C 0 SMIT16812 itcm_i_44862 44863 rirutin 42607901 CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O 2 SMIT16816 itcm_i_44863 44864 rwedine 10446822 [2H]C1=CC23CCN(CC4=C2C(=C(C=C4)OC)OC3C(C1=O)([2H])[2H])C [2H]C1=CC23CCN(CC4=C2C(=C(C=C4)OC)OC3C(C1=O)([2H])[2H])C 1 SMIT16817 itcm_i_44864 44865 Neocembrene 45115200 C/C/1=C\CCC(=CC[C@@H](CC/C(=C/CC1)/C)C(C)C)C C/C/1=C\CCC(=CC[C@@H](CC/C(=C/CC1)/C)C(C)C)C 0 SMIT16820 itcm_i_44865 44866 Neohancoside A 10972371 CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C 0 SMIT16825 itcm_i_44866 44867 Neohyacinthoside 11968796 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C8N7CC(CC8)C)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C8N7CC(CC8)C)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O 0 SMIT16826 itcm_i_44867 44868 Neokurarinol 5320098 CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C=C(O2)C3=C(C=C(C=C3)O)OC CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C=C(O2)C3=C(C=C(C=C3)O)OC 3 SMIT16829 itcm_i_44868 44869 Neotriptophenolide 5320117 CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O 1 SMIT16837 itcm_i_44869 44870 Neouralenol 5487011 CC(=CCOC1=C(C=CC(=C1)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)O)C CC(=CCOC1=C(C=CC(=C1)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)O)C 3 SMIT16838 itcm_i_44870 44871 Nicotimide 3013212 C1=CC(=CN=C1)C(=O)N.C1=NN=C(S1)NC#N C1=CC(=CN=C1)C(=O)N.C1=NN=C(S1)NC#N 2 SMIT16849 itcm_i_44871 44872 Nimbolidin B 5320166 C/C=C(\C)/C(=O)OC1C2C3[C@](CO2)(C(CC([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)OC(=O)C)OC(=O)C)C C/C=C(\C)/C(=O)OC1C2C3[C@](CO2)(C(CC([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)OC(=O)C)OC(=O)C)C 1 SMIT16856 itcm_i_44872 44873 Nimbolidin C 5320167 CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4(C(CC([C@@]5(C4C(C3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)COC(=O)C)C CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4(C(CC([C@@]5(C4C(C3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)COC(=O)C)C 1 SMIT16857 itcm_i_44873 44874 Nimbolidin D 5320168 C/C=C(\C)/C(=O)OC1CC([C@]2(COC3C2[C@]1([C@H]([C@](C3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)C)OC(=O)C C/C=C(\C)/C(=O)OC1CC([C@]2(COC3C2[C@]1([C@H]([C@](C3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)C)OC(=O)C 1 SMIT16858 itcm_i_44874 44875 Nimbolidin E 5320169 C/C=C(\C)/C(=O)OC1CC([C@]2(COC3C2[C@]1([C@H]([C@](C3OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)C)OC(=O)C C/C=C(\C)/C(=O)OC1CC([C@]2(COC3C2[C@]1([C@H]([C@](C3OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)C)OC(=O)C 1 SMIT16859 itcm_i_44875 44876 Ningposide A 11972425 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC(=O)C)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC(=O)C)O 1 SMIT16864 itcm_i_44876 44877 Nivalenol 6325746 CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO 0 SMIT16869 itcm_i_44877 44878 Nootkatone 9794438 CC1CC(=O)C=C2C1(C[C@@H](CC2)C(=C)C)C CC1CC(=O)C=C2C1(C[C@@H](CC2)C(=C)C)C 0 SMIT16894 itcm_i_44878 44879 Noradreline 25127519 C1=CC(=C(C=C1[C@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O C1=CC(=C(C=C1[C@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O 1 SMIT16896 itcm_i_44879 44880 Norephedrine 10080695 C[C@@H](C([14C]1=[14CH][14CH]=[14CH][14CH]=[14CH]1)O)N C[C@@H](C([14C]1=[14CH][14CH]=[14CH][14CH]=[14CH]1)O)N 1 SMIT16907 itcm_i_44880 44881 Norerythrostachaldine 5476322 CC\1C2C(CC/C1=C\C(=O)OCCNC)C3(CCC(C(C3CC2O)(C)C=O)O)C CC\1C2C(CC/C1=C\C(=O)OCCNC)C3(CCC(C(C3CC2O)(C)C=O)O)C 0 SMIT16908 itcm_i_44881 44882 Norisocorydine 5320211 COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O 2 SMIT16912 itcm_i_44882 44883 Nortanshinone 5320219 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(O)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(O)O 2 SMIT16927 itcm_i_44883 44884 Norvaline 447593 CCC[C@@H](C(=O)N)N CCC[C@@H](C(=O)N)N 0 SMIT16931 itcm_i_44884 44885 Novobiocin 54730021 CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[+] CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[+] 3 SMIT16949 itcm_i_44885 44886 Obtusifoliol 25203494 C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CCC4[C@H](C)CCC(=C)C(C)C)C)C C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CCC4[C@H](C)CCC(=C)C(C)C)C)C 0 SMIT16957 itcm_i_44886 44887 Ochrolifuanine A 44559929 CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 3 SMIT16959 itcm_i_44887 44888 Octadecanol 33601 CCCCCCCCCCCCCC(CCCC)O CCCCCCCCCCCCCC(CCCC)O 0 SMIT16964 itcm_i_44888 44889 Octal 451254 CCCCCCC[11CH]=O CCCCCCC[11CH]=O 0 SMIT16970 itcm_i_44889 44890 Onjisaponin F 11968807 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C([C@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H](C(CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C([C@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H](C(CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC 1 SMIT16999 itcm_i_44890 44891 Ononitol 5320294 COC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O COC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O 0 SMIT17003 itcm_i_44891 44892 Orcinol 3083941 CC1=CC(=CC(=C1)O)O.O CC1=CC(=CC(=C1)O)O.O 1 SMIT17004 itcm_i_44892 44893 Orientalol E 10445038 CC(C)[C@]12CC[C@](O1)(C3CC[C@](C3[C@@H]2O)(C)O)C CC(C)[C@]12CC[C@](O1)(C3CC[C@](C3[C@@H]2O)(C)O)C 0 SMIT17012 itcm_i_44893 44894 Osladin 11968816 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CC[C@@]4(C5CC[C@]6(C(C5CC(=O)C4C3)CCC6C(C)C7CCC(C(O7)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3CC[C@@]4(C5CC[C@]6(C(C5CC(=O)C4C3)CCC6C(C)C7CCC(C(O7)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)CO)O)O)O)O)O 0 SMIT17017 itcm_i_44894 44895 Ostruthin 5357655 CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C 2 SMIT17022 itcm_i_44895 44896 12-Oxoarundoin 5320321 CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(C(=O)C=C4C3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(C(=O)C=C4C3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C 0 SMIT17027 itcm_i_44896 44897 Oxyacanthine 10031631 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC 4 SMIT17057 itcm_i_44897 44898 (+)-Oxypeucedanin 53316971 CC1([C@@H](O1)COC2=CC(=O)OC3=C2C=C4C=COC4=C3)C CC1([C@@H](O1)COC2=CC(=O)OC3=C2C=C4C=COC4=C3)C 3 SMIT17064 itcm_i_44898 44899 Paeonilactone A 10821789 C[C@@H]1[C@H]2CC(=O)[C@](C[C@H]2OC1=O)(C)O C[C@@H]1[C@H]2CC(=O)[C@](C[C@H]2OC1=O)(C)O 0 SMIT17078 itcm_i_44899 44900 Palustrine 4485538 CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O 0 SMIT17088 itcm_i_44900 44901 Paxadiol 10072981 C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3(C2[C@@H](C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3(C2[C@@H](C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C 0 SMIT17096 itcm_i_44901 44902 Pancratistatin 6713165 C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@@H]([C@H]([C@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@@H]([C@H]([C@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O 1 SMIT17098 itcm_i_44902 44903 Pandamine 5320398 CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C 2 SMIT17099 itcm_i_44903 44904 Paniculatin 44257269 C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O 3 SMIT17100 itcm_i_44904 44905 Panose 44630447 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O 0 SMIT17105 itcm_i_44905 44906 Papaverrubine B 5320410 CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4C(O1)C5=CC(=C(C=C5CCN4)OC)OC CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4C(O1)C5=CC(=C(C=C5CCN4)OC)OC 2 SMIT17108 itcm_i_44906 44907 Parthenolide 11972532 C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3C(CC1)C(=C)C(=O)O3)C C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3C(CC1)C(=C)C(=O)O3)C 0 SMIT17112 itcm_i_44907 44908 Paucin 5198706 CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2 CC1CC2C(CC3(C1C(CC3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C)C(=C)C(=O)O2 0 SMIT17116 itcm_i_44908 44909 Pegamine 6325786 C1=CC=C2C(=C1)C(=O)N=C(N2)CCCO C1=CC=C2C(=C1)C(=O)N=C(N2)CCCO 2 SMIT17118 itcm_i_44909 44910 Peimine 3727034 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O 0 SMIT17120 itcm_i_44910 44911 Peiminoside 23304557 C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)(C)O C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)(C)O 0 SMIT17121 itcm_i_44911 44912 Pennogenin 46879593 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O)C)OC1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O)C)OC1 0 SMIT17125 itcm_i_44912 44913 Peraksine 6325796 CC1C2COC([C@H]3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O CC1C2COC([C@H]3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O 2 SMIT17143 itcm_i_44913 44914 Perlolyrine 10706796 C1=CC=C2C(=C1)C3=C(N2)C(=[15N]C=C3)C4=CC=C(O4)CO C1=CC=C2C(=C1)C3=C(N2)C(=[15N]C=C3)C4=CC=C(O4)CO 4 SMIT17146 itcm_i_44914 44915 Phebalosin 5320515 CC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC CC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC 2 SMIT17156 itcm_i_44915 44916 Phellamurin 7163183 CC(=CCC1=C(C=C(C2=C1O[C@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C CC(=CCC1=C(C=C(C2=C1O[C@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C 2 SMIT17157 itcm_i_44916 44917 Phenethylamine 6365704 C1=CC=C(C=C1)CCN.[O-]S(=O)(=O)[O-] C1=CC=C(C=C1)CCN.[O-]S(=O)(=O)[O-] 1 SMIT17165 itcm_i_44917 44918 Phenol 49771170 CC1=C/C(=C\2/CC(ON2)C3=CC=CC=C3)/C=CC1=O CC1=C/C(=C\2/CC(ON2)C3=CC=CC=C3)/C=CC1=O 1 SMIT17167 itcm_i_44918 44919 Phloridzin 46926173 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])O C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[O-])O 2 SMIT17191 itcm_i_44919 44920 Phyllanthin 9953821 COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC(=C(C=C2)OC)OC)COC COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC(=C(C=C2)OC)OC)COC 2 SMIT17205 itcm_i_44920 44921 Phytocassane A 25244696 CC1[C@@H]2CCC3[C@@](C2C(=O)C=C1C=C)(CC(C(=O)C3(C)C)O)C CC1[C@@H]2CCC3[C@@](C2C(=O)C=C1C=C)(CC(C(=O)C3(C)C)O)C 0 SMIT17211 itcm_i_44921 44922 Piceid 25579167 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O 2 SMIT17213 itcm_i_44922 44923 Picralil 10713935 C/C=C/1\CN2[C@@H]3C[C@@]45C6=CC=CC=C6N[C@@]4(C2C[C@@H]1[C@@]5(C=O)C(=O)OC)O3 C/C=C/1\CN2[C@@H]3C[C@@]45C6=CC=CC=C6N[C@@]4(C2C[C@@H]1[C@@]5(C=O)C(=O)OC)O3 1 SMIT17214 itcm_i_44923 44924 Picrodendrin A 11969880 CC(C)[C@@]1([C@@H]2[C@H](C3(C4(C/C(=C(/CO)\OC)/C(=O)O4)[C@H]5[C@@H](C3([C@H]1C(=O)O2)O)O5)C)OC)O CC(C)[C@@]1([C@@H]2[C@H](C3(C4(C/C(=C(/CO)\OC)/C(=O)O4)[C@H]5[C@@H](C3([C@H]1C(=O)O2)O)O5)C)OC)O 0 SMIT17218 itcm_i_44924 44925 Pingbeimine C 5320600 CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4C(C(=O)C6C5(CCC(C6)O)C)O)O)O)(C)O CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4C(C(=O)C6C5(CCC(C6)O)C)O)O)O)(C)O 0 SMIT17221 itcm_i_44925 44926 Pingpeimine A 5320601 C[C@H]1CC[C@H]2C([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O C[C@H]1CC[C@H]2C([C@H]3[C@H](C[C@@]4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O 0 SMIT17223 itcm_i_44926 44927 Pingpeimine B 5320602 CC1CCC2C(C3C(CC4(C5CC(C6CC(CCC6(C5CC4(C3CN2C1)O)C)O)O)O)O)(C)O CC1CCC2C(C3C(CC4(C5CC(C6CC(CCC6(C5CC4(C3CN2C1)O)C)O)O)O)O)(C)O 0 SMIT17224 itcm_i_44927 44928 Pinidine 11094706 C/C=C/[C@@H]1CCC[C@@H](N1)C C/C=C/[C@@H]1CCC[C@@H](N1)C 0 SMIT17227 itcm_i_44928 44929 Pinusolide 10427744 C[C@]12CCC[C@](C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC C[C@]12CCC[C@](C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC 0 SMIT17236 itcm_i_44929 44930 Piperidine 53487910 C1C[C@H]2[C@@H](C1)N3CCNCC4=C3C2=CC=C4.Cl C1C[C@H]2[C@@H](C1)N3CCNCC4=C3C2=CC=C4.Cl 1 SMIT17246 itcm_i_44930 44931 Piperitylhonokiol 5320619 CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C 2 SMIT17249 itcm_i_44931 44932 Platyphylline 11900051 C/C=C\1/C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O)C C/C=C\1/C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O)C 0 SMIT17265 itcm_i_44932 44933 Polypodine B 12314441 C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O 0 SMIT17272 itcm_i_44933 44934 Praeruptorin A 5320690 C/C=C\CC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C C/C=C\CC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C 2 SMIT17300 itcm_i_44934 44935 Prehispanolone 6711881 C[C@@H]1C(=O)CC2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C C[C@@H]1C(=O)CC2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C 0 SMIT17301 itcm_i_44935 44936 Premarrubiin 5088773 CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C 0 SMIT17302 itcm_i_44936 44937 Prim-O-Glucosylcimifugin 11968852 CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 SMIT17306 itcm_i_44937 44938 Procyanidin B5 11649946 C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 SMIT17312 itcm_i_44938 44939 Progoitrin 9576240 C=C[C@@H](C/C(=N\OS(=O)(=O)O)/SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O C=C[C@@H](C/C(=N\OS(=O)(=O)O)/SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O 0 SMIT17317 itcm_i_44939 44940 Proliferin 10599418 C/C/1=C\CC/C(=C\C[C@]2([C@@H](C/C=C(/[C@@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C C/C/1=C\CC/C(=C\C[C@]2([C@@H](C/C=C(/[C@@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C 0 SMIT17318 itcm_i_44940 44941 Propionylshikonin 3069073 CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O 1 SMIT17328 itcm_i_44941 44942 Prostaglandin A1 22796709 CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O 0 SMIT17340 itcm_i_44942 44943 Prostaglandin B1 5991461 CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O 0 SMIT17341 itcm_i_44943 44944 Protopaxatriol 51066493 CC(=CCC[C@](C)(C1CC[C@@]2([C@H]1[C@@H](C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C CC(=CCC[C@](C)(C1CC[C@@]2([C@H]1[C@@H](C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C 0 SMIT17345 itcm_i_44944 44945 Protoporphyrin 53481561 CC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C.[Fe] CC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C.[Fe] 3 SMIT17346 itcm_i_44945 44946 Protostrychnine 5320746 C1CN2CC(C3CC2C14[C@@H]5C3C(CC(=O)N5C6=CC=CC=C46)O)CCO C1CN2CC(C3CC2C14[C@@H]5C3C(CC(=O)N5C6=CC=CC=C46)O)CCO 1 SMIT17347 itcm_i_44946 44947 Protoveratrine A 51027899 CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3CC(CCC3C2(C)O)C)C4[C@@]1(C5C(C(C6[C@]7([C@]5(C4)O[C@@]6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3CC(CCC3C2(C)O)C)C4[C@@]1(C5C(C(C6[C@]7([C@]5(C4)O[C@@]6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O 0 SMIT17348 itcm_i_44947 44948 Prunin 42607902 C1[C@H](OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O C1[C@H](OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O 2 SMIT17349 itcm_i_44948 44949 Pseudocarpaine 5315717 C[C@H]1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N[C@H]3C C[C@H]1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N[C@H]3C 0 SMIT17355 itcm_i_44949 44950 Pseudoginsenoside F11 6325857 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CC4(C(CC(C5C4(CCC5C6(CC[C@@H](O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CC4(C(CC(C5C4(CCC5C6(CC[C@@H](O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O 0 SMIT17357 itcm_i_44950 44951 Pseudohypericin 5281751 CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)CO)O CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)CO)O 8 SMIT17358 itcm_i_44951 44952 Pterocarpol 11020972 C[C@@]12CC[C@H](CC1C(=C)C[C@H](C2)O)C(C)(C)O C[C@@]12CC[C@H](CC1C(=C)C[C@H](C2)O)C(C)(C)O 0 SMIT17361 itcm_i_44952 44953 Pteropodine 11943653 C[C@@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O C[C@@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 1 SMIT17362 itcm_i_44953 44954 Pulsatilloside C 11029400 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)C(=C)C)O)O)O)CO)O)O)O 0 SMIT17376 itcm_i_44954 44955 Punicalin 11018190 C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O 6 SMIT17381 itcm_i_44955 44956 Pyrethrin I 11056553 CC1=C(C(=O)C[C@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C/C=C CC1=C(C(=O)C[C@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C/C=C 0 SMIT17384 itcm_i_44956 44957 Pyrethrin Ii 6443099 CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(/C)\C(=O)OC)C/C=C/C=C CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(/C)\C(=O)OC)C/C=C/C=C 0 SMIT17385 itcm_i_44957 44958 Pyrimidinone 20712955 CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=CC(=NC3=O)N)C(C)C CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=CC(=NC3=O)N)C(C)C 1 SMIT17386 itcm_i_44958 44959 L-Quebrachitol 230881 COC1C(C(C(C(C1O)O)O)O)O COC1C(C(C(C(C1O)O)O)O)O 0 SMIT17394 itcm_i_44959 44960 Quercetin-3-O-Neohesperidoside 11968884 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O 3 SMIT17401 itcm_i_44960 44961 Radicamine A 44569922 COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O 1 SMIT17417 itcm_i_44961 44962 Regaloside A 6711430 C1=CC(=CC=C1C=CC(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O C1=CC(=CC=C1C=CC(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O 1 SMIT17419 itcm_i_44962 44963 Rehmannioside B 6325882 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C3C2(O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C3C2(O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 SMIT17426 itcm_i_44963 44964 Rehmannioside C 6325883 CC1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O CC1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O 0 SMIT17427 itcm_i_44964 44965 Rehmannioside D 6325884 C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 0 SMIT17428 itcm_i_44965 44966 Reticulin 11968896 CN[C@H]1[C@@H]([C@H]([C@@H](OC1C2[C@@H](O[C@H](C2(C=O)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H]([C@@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O CN[C@H]1[C@@H]([C@H]([C@@H](OC1C2[C@@H](O[C@H](C2(C=O)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H]([C@@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O 0 SMIT17435 itcm_i_44966 44967 Retinol 16750109 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/[C@@H](C)CCO)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/[C@@H](C)CCO)/C 0 SMIT17437 itcm_i_44967 44968 Retrorsine 12311394 C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CO)O)C C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CO)O)C 0 SMIT17439 itcm_i_44968 44969 Reynosin 5320943 C[C@@]12CCC3C(C1C(=C)CC[C@H]2O)OC(=O)C3=C C[C@@]12CCC3C(C1C(=C)CC[C@H]2O)OC(=O)C3=C 0 SMIT17440 itcm_i_44969 44970 Rhaponticin 53399170 CC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O CC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O 2 SMIT17448 itcm_i_44970 44971 Rhapontigenin 53394021 COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O 2 SMIT17449 itcm_i_44971 44972 Rheinoside A 11972448 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2(C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2(C5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O 2 SMIT17458 itcm_i_44972 44973 Rheumin 5320968 C1C(C(=O)OC=C1O)C(=O)/C=C/C2=CC(=CC(=C2)O)O C1C(C(=O)OC=C1O)C(=O)/C=C/C2=CC(=CC(=C2)O)O 1 SMIT17460 itcm_i_44973 44974 Rhodojaponin Vi 198181 CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)O)C CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)O)C 0 SMIT17466 itcm_i_44974 44975 Rhombifoline 7067420 C=CCCN1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2 C=CCCN1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2 1 SMIT17475 itcm_i_44975 44976 Ribose 11959768 C([C@@H]1[C@H]([13C@H]([13C@H](O1)O)O)O)O C([C@@H]1[C@H]([13C@H]([13C@H](O1)O)O)O)O 0 SMIT17480 itcm_i_44976 44977 Ricinine 2786702 COC1=C(C(=O)NC=C1)C#N COC1=C(C(=O)NC=C1)C#N 1 SMIT17481 itcm_i_44977 44978 Riddelline 22524561 C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O 0 SMIT17482 itcm_i_44978 44979 Ridentin 6441492 C/C/1=C/[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2 C/C/1=C/[C@@H]2[C@@H](CCC(=C)[C@@H](C[C@@H]1O)O)C(=C)C(=O)O2 0 SMIT17483 itcm_i_44979 44980 Rinderine 6419475 CC(C)[C@](C(C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O CC(C)[C@](C(C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O 0 SMIT17484 itcm_i_44980 44981 Rishitin 5743537 CC1C2CC(CCC2=CC(C1O)O)C(=C)C CC1C2CC(CCC2=CC(C1O)O)C(=C)C 0 SMIT17486 itcm_i_44981 44982 Robustadial A 44558995 CC(C)C[C@@H]1C[C@@]2(CC[C@@H]3C[C@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O CC(C)C[C@@H]1C[C@@]2(CC[C@@H]3C[C@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O 1 SMIT17489 itcm_i_44982 44983 Roemerine 5274588 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)O)OCO3 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)O)OCO3 2 SMIT17490 itcm_i_44983 44984 Rosmarinine 12315046 C/C=C\1/CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C C/C=C\1/CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C 0 SMIT17498 itcm_i_44984 44985 Rottlerin 6603986 CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C\C4=CC=CC=C4)O)O CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C\C4=CC=CC=C4)O)O 3 SMIT17499 itcm_i_44985 44986 Rubrofusarin 318591 C1=CC(=CC=C1CC2=CC=C(C=C2)NC(=O)N)NC(=O)N C1=CC(=CC=C1CC2=CC=C(C=C2)NC(=O)N)NC(=O)N 2 SMIT17503 itcm_i_44986 44987 Rubrosterone 10042510 C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O 0 SMIT17505 itcm_i_44987 44988 Rubschisantherin 5321020 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H](C1C)OC(=O)C)OC)OC)OC)OC)OCO3 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H](C1C)OC(=O)C)OC)OC)OC)OC)OCO3 2 SMIT17506 itcm_i_44988 44989 Rugosin D 16130312 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O 10 SMIT17516 itcm_i_44989 44990 Ruvoside 6325934 C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2CC[C@]3([C@@H](C2)CCC4C3CCC5([C@@]4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2CC[C@]3([C@@H](C2)CCC4C3CCC5([C@@]4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O 0 SMIT17523 itcm_i_44990 44991 Sagittariol 5321053 CC1(CCCC2(C1CC=C(C2C[C@](C)(C=C)O)CO)C)C CC1(CCCC2(C1CC=C(C2C[C@](C)(C=C)O)CO)C)C 0 SMIT17527 itcm_i_44991 44992 Saikogenin E 9890302 C[C@@]12CC(C34CCC(CC3C1(C=CC5C2(CCC6C5(CCC(C6(C)C)O)C)C)OC4)(C)C)O C[C@@]12CC(C34CCC(CC3C1(C=CC5C2(CCC6C5(CCC(C6(C)C)O)C)C)OC4)(C)C)O 0 SMIT17530 itcm_i_44992 44993 Saikogenin F 9912702 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O 0 SMIT17531 itcm_i_44993 44994 Saikosaponin D 11968911 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=C[C@@]56C4(CC([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=C[C@@]56C4(CC([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 SMIT17533 itcm_i_44994 44995 Saikosaponin K 11968311 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CCC6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CCC6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 SMIT17534 itcm_i_44995 44996 Saikosaponin V 11968916 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OCC(C(C(CO)O)O)O)O)O)O)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 0 SMIT17539 itcm_i_44996 44997 Salonitenolide 10333019 C/C/1=C\CC/C(=C\[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO C/C/1=C\CC/C(=C\[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO 0 SMIT17546 itcm_i_44997 44998 Salvianolicacid B 45358152 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H](C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H](C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O 4 SMIT17548 itcm_i_44998 44999 Sanchinoside B1 11968918 C/C(=C/CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C C/C(=C/CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C 0 SMIT17554 itcm_i_44999 45000 Sandaracopimarinol 10446844 C[C@@]1(CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)CO)C)C=C C[C@@]1(CC[C@H]2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)CO)C)C=C 0 SMIT17555 itcm_i_45000 45001 Sapindoside B 10102176 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C([C@]3(C)CO)CCC5(C4CC=C6[C@]5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C([C@]3(C)CO)CCC5(C4CC=C6[C@]5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O 0 SMIT17585 itcm_i_45001 45002 Sapindoside C 6325966 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]5(C4CC=C6C5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O 0 SMIT17586 itcm_i_45002 45003 Saroaspidin C 45115527 CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(/C(=C(/C(C)CC)\O)/C(=O)C(C2=O)(C)C)O)O)C)O CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(/C(=C(/C(C)CC)\O)/C(=O)C(C2=O)(C)C)O)O)C)O 1 SMIT17595 itcm_i_45003 45004 Sarpagine 44592554 C/C=C\1/CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO C/C=C\1/CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO 2 SMIT17597 itcm_i_45004 45005 Saussurea Lactone 11160662 C[C@H]1[C@@H]2CC[C@@]([C@@H]([C@H]2OC1=O)C(=C)C)(C)C=C C[C@H]1[C@@H]2CC[C@@]([C@@H]([C@H]2OC1=O)C(=C)C)(C)C=C 0 SMIT17613 itcm_i_45005 45006 Savinin 6509497 C1[C@@H](/C(=C/C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5 C1[C@@H](/C(=C/C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5 2 SMIT17617 itcm_i_45006 45007 Scabroside 6325983 CC(=O)OC[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O CC(=O)OC[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O 2 SMIT17619 itcm_i_45007 45008 Schinifoline 157664 CC(C)(C)C(C(CCOC1=CC=CC=C1)N2C=NC=N2)O CC(C)(C)C(C(CCOC1=CC=CC=C1)N2C=NC=N2)O 2 SMIT17623 itcm_i_45008 45009 Schizonepetoside B 11972461 C[C@H]1CC[C@@H](C(=O)C1)[C@@]2(CO[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)C C[C@H]1CC[C@@H](C(=O)C1)[C@@]2(CO[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)C 0 SMIT17625 itcm_i_45009 45010 Scopine 12110650 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)O CN1[C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)O 0 SMIT17631 itcm_i_45010 45011 Scoulerine 1152279 COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O 2 SMIT17633 itcm_i_45011 45012 Sennoside B 53486254 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2C5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2C5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT17678 itcm_i_45012 45013 Sesamoside 24893420 C[C@@]12C(O1)[C@H]([C@]3(C2C(OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C[C@@]12C(O1)[C@H]([C@]3(C2C(OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 0 SMIT17683 itcm_i_45013 45014 Shanzhiside 11968937 C[C@]1(CC([C@@H]2[C@H]1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O C[C@]1(CC([C@@H]2[C@H]1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 SMIT17688 itcm_i_45014 45015 Shikonine 5321285 CC(CC=C(C)C)C1=C(C2=C(C(=O)C=CC2=O)C(=C1O)O)O CC(CC=C(C)C)C1=C(C2=C(C(=O)C=CC2=O)C(=C1O)O)O 1 SMIT17696 itcm_i_45015 45016 Shinjulactone K 5321291 CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O 0 SMIT17702 itcm_i_45016 45017 Shionoside C 10458213 CC1([C@H]2CC[C@H](C2)[C@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@]5(CO4)COC(O5)(C)C)O)O)O)O)C CC1([C@H]2CC[C@H](C2)[C@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@]5(CO4)COC(O5)(C)C)O)O)O)O)C 0 SMIT17705 itcm_i_45017 45018 Sigmoidin B 11725803 CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C 2 SMIT17711 itcm_i_45018 45019 Silybin 29927688 C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)CO)O C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)CO)O 3 SMIT17712 itcm_i_45019 45020 Simalikalactone D 53320678 CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C 0 SMIT17714 itcm_i_45020 45021 Sipaldehyde 10987510 COC1=CC(=CC(=C1O)OC)/C=C/[13CH]=O COC1=CC(=CC(=C1O)OC)/C=C/[13CH]=O 1 SMIT17716 itcm_i_45021 45022 Sipyl Alcohol 10703933 [2H]C([2H])([2H])OC1=CC(=CC(=C1O)OC([2H])([2H])[2H])/C=C/CO [2H]C([2H])([2H])OC1=CC(=CC(=C1O)OC([2H])([2H])[2H])/C=C/CO 1 SMIT17719 itcm_i_45022 45023 Sitsirikine 5321352 COC(=O)C(CO)C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3 COC(=O)C(CO)C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3 2 SMIT17731 itcm_i_45023 45024 Skimmin 320361 C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O 2 SMIT17733 itcm_i_45024 45025 Solanidine 25244262 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]([NH+]2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]([NH+]2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C 0 SMIT17745 itcm_i_45025 45026 Solasodine 44584207 C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 0 SMIT17748 itcm_i_45026 45027 Solavetivone 11085279 C[C@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C C[C@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C 0 SMIT17750 itcm_i_45027 45028 Sophoraflavone B 44257572 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O 3 SMIT17754 itcm_i_45028 45029 Sophoricoside 44257275 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@@H]4C(C([C@H](C(O4)CO)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@@H]4C(C([C@H](C(O4)CO)O)O)O 3 SMIT17761 itcm_i_45029 45030 Sorbarin 11968946 C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O 3 SMIT17763 itcm_i_45030 45031 Soyasaponin A3 11520880 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 0 SMIT17765 itcm_i_45031 45032 Soyasaponin I 53477584 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)[O-])O)O)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)[O-])O)O)CO)O)O)O)O)O 0 SMIT17767 itcm_i_45032 45033 Soyasaponin V 9876351 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C1CC(C[C@H]2O)(C)C)C C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C1CC(C[C@H]2O)(C)C)C 0 SMIT17768 itcm_i_45033 45034 Spermidine 16219943 C(CCNCCCN)CN.C(CCNCCCN)CN.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O C(CCNCCCN)CN.C(CCNCCCN)CN.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O 0 SMIT17770 itcm_i_45034 45035 Spermine 10655817 C(CN)CN[13CH2]CC[13CH2]NCCCN C(CN)CN[13CH2]CC[13CH2]NCCCN 0 SMIT17771 itcm_i_45035 45036 Spicaledonine 5321432 C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C 1 SMIT17774 itcm_i_45036 45037 Spinoside A 6326071 CC(=O)O[C@H]1CO[C@H]([C@@H](C1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C CC(=O)O[C@H]1CO[C@H]([C@@H](C1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C 0 SMIT17776 itcm_i_45037 45038 Spiradine A 5321444 CC12CCCC34C1[C@]5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O CC12CCCC34C1[C@]5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O 0 SMIT17777 itcm_i_45038 45039 Spongesterol 5364671 CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C 0 SMIT17780 itcm_i_45039 45040 Sporidesmin 317024 CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O 1 SMIT17781 itcm_i_45040 45041 Squalene 25244109 CC(=CCC/C(=C/CC/C(=C\CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)/C)/C)C CC(=CCC/C(=C/CC/C(=C\CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)/C)/C)C 0 SMIT17782 itcm_i_45041 45042 Stephanine 10335495 CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3 CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3 2 SMIT17788 itcm_i_45042 45043 Stigmasta-5,22-Dien-3-One 5321507 CCC(/C=C/C(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C CCC(/C=C/C(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C 0 SMIT17792 itcm_i_45043 45044 Strychnine 57394605 C1CC2=CCO[C@H]3CC(=O)N4[C@H]5[C@H]3[C@H]2C[C@@H]([C@@]5(C1)C6=CC=CC=C64)N C1CC2=CCO[C@H]3CC(=O)N4[C@H]5[C@H]3[C@H]2C[C@@H]([C@@]5(C1)C6=CC=CC=C64)N 1 SMIT17808 itcm_i_45044 45045 Suberogorgin 11054000 C[C@@H]1CC(=O)[C@]23[C@H]1CC[C@]2(C=C([C@@H]3C)C(=O)O)C C[C@@H]1CC(=O)[C@]23[C@H]1CC[C@]2(C=C([C@@H]3C)C(=O)O)C 0 SMIT17817 itcm_i_45045 45046 Sumatrol 46173329 CC(=C)C1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O CC(=C)C1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O 2 SMIT17832 itcm_i_45046 45047 Swertiamarin 12443156 C=C[C@H]1C(OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O C=C[C@H]1C(OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT17835 itcm_i_45047 45048 Sylvestrene 10354 CC1=CC(CCC1)C(=C)C CC1=CC(CCC1)C(=C)C 0 SMIT17837 itcm_i_45048 45049 Symphytine 6435910 C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O 0 SMIT17838 itcm_i_45049 45050 Tanshindiol A 11056055 CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@@]4(CO)O CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@@]4(CO)O 2 SMIT17849 itcm_i_45050 45051 Taraxasteryl Acetate 10742933 C[C@@H]1[C@H]2C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C C[C@@H]1[C@H]2C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C 0 SMIT17855 itcm_i_45051 45052 Taraxerol 11876269 C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C 0 SMIT17856 itcm_i_45052 45053 Taurine 53399153 CCCNC(=O)CCCC1CCC2(C1(C(CC3C2C(CC4(C3(CCC(C4)O)C)C)O)O)C)C CCCNC(=O)CCCC1CCC2(C1(C(CC3C2C(CC4(C3(CCC(C4)O)C)C)O)O)C)C 0 SMIT17858 itcm_i_45053 45054 Tellimagrandin I 50990002 C1[C@H](C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O C1[C@H](C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O 4 SMIT17860 itcm_i_45054 45055 Telocinobufagin 10476229 CC12CC[C@@H](C[C@]1(CCC3[C@@H]2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O CC12CC[C@@H](C[C@]1(CCC3[C@@H]2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O 1 SMIT17861 itcm_i_45055 45056 Termiline 5321818 CC(C1CCC2C1(CCC3C2CCC4C3(CC[C@@H](C4O)O)C)C)N(C)C CC(C1CCC2C1(CCC3C2CCC4C3(CC[C@@H](C4O)O)C)C)N(C)C 0 SMIT17868 itcm_i_45056 45057 Testosterone 5701998 C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C 0 SMIT17880 itcm_i_45057 45058 Tetradymol 3512330 CC1CCCC2(C1(CC3=C(C2)OC=C3C)C)O CC1CCCC2(C1(CC3=C(C2)OC=C3C)C)O 1 SMIT17890 itcm_i_45058 45059 Tetrahydroharmine 442118 C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC 2 SMIT17898 itcm_i_45059 45060 Teucvin 11771798 C[C@@H]1C[C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)C(=O)O2 C[C@@H]1C[C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)C(=O)O2 1 SMIT17925 itcm_i_45060 45061 Thalcimine 494542 CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 4 SMIT17926 itcm_i_45061 45062 Thalfinine 5321901 CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C8C(=C7O3)OCO8)OC)OC)OC CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C8C(=C7O3)OCO8)OC)OC)OC 4 SMIT17927 itcm_i_45062 45063 Thalisopine 3696942 CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)OC 4 SMIT17930 itcm_i_45063 45064 Threonine 54732694 CC(=O)C(=N)C(=O)[O] CC(=O)C(=N)C(=O)[O] 0 SMIT17936 itcm_i_45064 45065 Thymidine 11085982 [2H][C@@]1(C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C)O [2H][C@@]1(C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C)O 1 SMIT17939 itcm_i_45065 45066 Tiglaldehyde 6028462 C/C=C(/C)\C=O C/C=C(/C)\C=O 0 SMIT17942 itcm_i_45066 45067 Tigloidine 6540490 C/C=C(/C)\C(=O)OC1C[C@H]2CC[C@@H](C1)N2C C/C=C(/C)\C(=O)OC1C[C@H]2CC[C@@H](C1)N2C 0 SMIT17943 itcm_i_45067 45068 Tiliroside 44258863 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O 4 SMIT17946 itcm_i_45068 45069 Tomentosin 540288 CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2 0 SMIT17954 itcm_i_45069 45070 Toocilin 6326189 CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3(C1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3(C1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C 1 SMIT17956 itcm_i_45070 45071 Torilin 5321981 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](C2CC(=O)C(C2C[C@@H]1C(C)(C)OC(=O)C)C)C C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](C2CC(=O)C(C2C[C@@H]1C(C)(C)OC(=O)C)C)C 0 SMIT17960 itcm_i_45071 45072 Torulene 10218186 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(C)C)/C)/C CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(C)C)/C)/C 0 SMIT17962 itcm_i_45072 45073 Tracheloside 10877324 [Li+].CC=[CH-].CC=[CH-].[Cu+] [Li+].CC=[CH-].CC=[CH-].[Cu+] 0 SMIT17965 itcm_i_45073 45074 Tremetone 317196 CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C 1 SMIT17969 itcm_i_45074 45075 Trichotomine 5281412 C1[C@H](N2C(=C/C(=C\3/C=C4C5=C(C[C@H](N4C3=O)C(=O)O)C6=CC=CC=C6N5)/C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O C1[C@H](N2C(=C/C(=C\3/C=C4C5=C(C[C@H](N4C3=O)C(=O)O)C6=CC=CC=C6N5)/C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O 4 SMIT17974 itcm_i_45075 45076 Triglochinin 54607714 C(C1C(C(C(C(O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O C(C1C(C(C(C(O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O 0 SMIT18002 itcm_i_45076 45077 1,3,5-Trihydroxyxanthone 25200626 C1=CC2=C(C(=C1)[O-])OC3=CC(=CC(=C3C2=O)O)O C1=CC2=C(C(=C1)[O-])OC3=CC(=CC(=C3C2=O)O)O 3 SMIT18029 itcm_i_45077 45078 Trilobine 10482970 CN1CCC2=CC3=C4C=C2[C@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6 CN1CCC2=CC3=C4C=C2[C@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6 4 SMIT18031 itcm_i_45078 45079 Trilobolide 11756506 CCC(C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C CCC(C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C 0 SMIT18032 itcm_i_45079 45080 Trimethylamine Oxide 13148255 C[N+](C)(C)O C[N+](C)(C)O 0 SMIT18038 itcm_i_45080 45081 Tripchlorolide 9908762 CC(C)[C@@]1([C@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O CC(C)[C@@]1([C@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O 0 SMIT18053 itcm_i_45081 45082 Tripdiolide 53486252 CC(C)C12[C@@H]([C@]34[C@H](O3)C[C@@H]5C6=C([C@@H](C[C@]5([C@@]47[C@@H](C1O2)O7)C)O)C(=O)OC6)O CC(C)C12[C@@H]([C@]34[C@H](O3)C[C@@H]5C6=C([C@@H](C[C@]5([C@@]47[C@@H](C1O2)O7)C)O)C(=O)OC6)O 0 SMIT18054 itcm_i_45082 45083 Triptofordin B1 5322125 C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 C[C@@]12[C@H](CCC(C13CC(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)(C)O)OC(=O)C5=CC=CC=C5 2 SMIT18063 itcm_i_45083 45084 Triptonoterpenol 10641327 CC(C)C1=CC(=C2C(=C1OC)CCC3[C@@]2(CCC(=O)[C@]3(C)CO)C)O CC(C)C1=CC(=C2C(=C1OC)CCC3[C@@]2(CCC(=O)[C@]3(C)CO)C)O 1 SMIT18078 itcm_i_45084 45085 Triricinolein 5322148 CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC 0 SMIT18089 itcm_i_45085 45086 Tryptamine 11970467 C1=CC=C2C(=C1)C(=CN2)CCN.[O-]S(=O)(=O)[O-] C1=CC=C2C(=C1)C(=CN2)CCN.[O-]S(=O)(=O)[O-] 2 SMIT18092 itcm_i_45086 45087 Tryptophan 56844224 C1[C@H](C2=CC=CC=C2N1)C[C@@H](C(=O)O)N C1[C@H](C2=CC=CC=C2N1)C[C@@H](C(=O)O)N 1 SMIT18094 itcm_i_45087 45088 Tr-Saponin A 11969009 C/C=C(/C)\C(=O)O[C@H]1C([C@]2([C@@H](CC1(C)C)C3=CCC4[C@]5(CC[C@@H]([C@@](C5CC[C@]4(C3(C(C2O)O)C)C)(C)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C C/C=C(/C)\C(=O)O[C@H]1C([C@]2([C@@H](CC1(C)C)C3=CCC4[C@]5(CC[C@@H]([C@@](C5CC[C@]4(C3(C(C2O)O)C)C)(C)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)CO)OC(=O)/C(=C\C)/C 0 SMIT18095 itcm_i_45088 45089 (+)-Tubocurarine 3246130 C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C 4 SMIT18103 itcm_i_45089 45090 Tubuloside A 56667837 CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O 2 SMIT18104 itcm_i_45090 45091 Tubulosine 10480074 CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC 3 SMIT18106 itcm_i_45091 45092 Turanose 23304723 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H](O[C@@]2(CO)O)CO)O)O)O)O)O C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H](O[C@@]2(CO)O)CO)O)O)O)O)O 0 SMIT18110 itcm_i_45092 45093 Typhaneoside 44259365 CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O 3 SMIT18116 itcm_i_45093 45094 Tyrosol 10773058 [2H]C1=CC(=CC(=C1O)[2H])CCO [2H]C1=CC(=CC(=C1O)[2H])CCO 1 SMIT18118 itcm_i_45094 45095 Umbelliprenin 5287282 CC(=CCCC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C)C CC(=CCCC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C)C 2 SMIT18121 itcm_i_45095 45096 Undecene 5364452 CCCCCCCC/C=C/C CCCCCCCC/C=C/C 0 SMIT18131 itcm_i_45096 45097 Uralsaponin A 11968298 C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O 0 SMIT18137 itcm_i_45097 45098 Uralsaponin B 11968299 C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)(C)C(=O)O C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)(C)C(=O)O 0 SMIT18138 itcm_i_45098 45099 Urea 49771751 CC(CCCNC(=O)NC1=CC=CC(=C1)CC2=CC=CC=C2)NC3=CC(=CC4=CC=CC=C43)OC CC(CCCNC(=O)NC1=CC=CC(=C1)CC2=CC=CC=C2)NC3=CC(=CC4=CC=CC=C43)OC 4 SMIT18140 itcm_i_45099 45100 Valerosidatum 24893667 CC(C)CC(=O)OCC1=COC(C2C1C[C@@H](C2(C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O CC(C)CC(=O)OCC1=COC(C2C1C[C@@H](C2(C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 SMIT18150 itcm_i_45100 45101 Valine 11829420 [2H]C([2H])([2H])C(C)[C@@H](C(=O)O)[15NH2] [2H]C([2H])([2H])C(C)[C@@H](C(=O)O)[15NH2] 0 SMIT18151 itcm_i_45101 45102 Vanillin Acetate 20405942 CC(=O)O.COC1=C(C=CC(=C1)C=O)O CC(=O)O.COC1=C(C=CC(=C1)C=O)O 1 SMIT18154 itcm_i_45102 45103 6-O-Vanilloylajugol 11972295 CC1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O CC1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O 1 SMIT18155 itcm_i_45103 45104 Veraguensin 44340797 C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C C[C@@H]1[C@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C 2 SMIT18157 itcm_i_45104 45105 Veranisatin B 10498456 C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C(=O)OC)O)OC(=O)[C@@H]3O)O C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C(=O)OC)O)OC(=O)[C@@H]3O)O 0 SMIT18158 itcm_i_45105 45106 Veratramine 10573587 C[C@H]1C[C@H]([C@@H](NC1)[C@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O C[C@H]1C[C@H]([C@@H](NC1)[C@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O 1 SMIT18159 itcm_i_45106 45107 Vicianin 6451290 C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O 1 SMIT18165 itcm_i_45107 45108 Villosol 44257422 CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O 3 SMIT18167 itcm_i_45108 45109 Villosolside 6324769 C[C@@H]1C2C[C@@H]([C@@](C2COC1=O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O C[C@@H]1C2C[C@@H]([C@@](C2COC1=O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 SMIT18168 itcm_i_45109 45110 Vilmorrianine C 5315214 CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC 1 SMIT18169 itcm_i_45110 45111 Vincoline 5315221 CC1C23CC(O1)(C4C5(C2N(CC=C3)CC5O)C6=CC=CC=C6N4)C(=O)OC CC1C23CC(O1)(C4C5(C2N(CC=C3)CC5O)C6=CC=CC=C6N4)C(=O)OC 1 SMIT18171 itcm_i_45111 45112 Vincosamide 44567197 C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 2 SMIT18172 itcm_i_45112 45113 Vincristine 45358158 CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7[C@@](C=CC9)([C@H]([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7[C@@](C=CC9)([C@H]([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O 3 SMIT18173 itcm_i_45113 45114 Violaxanthin 53477762 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@@]1(CC(CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(CC(CC4(C)C)O)C)\C C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@@]1(CC(CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(CC(CC4(C)C)O)C)\C 0 SMIT18181 itcm_i_45114 45115 Viscumneoside Iii 11968306 COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O 2 SMIT18186 itcm_i_45115 45116 Viscumneoside V 42608006 COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O 2 SMIT18188 itcm_i_45116 45117 Viscumneoside Vi 42608005 CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O 2 SMIT18189 itcm_i_45117 45118 Visgin 56842012 CC([C@@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O CC([C@@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O 2 SMIT18192 itcm_i_45118 45119 Vitamin B5 167945 CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O 0 SMIT18193 itcm_i_45119 45120 Vitetrifolin A 5315259 CC(C)C12C[C@@H]3CCC4[C@@](C35C(C1O2)O5)(CC[C@@H](C4(C)C)O)C CC(C)C12C[C@@H]3CCC4[C@@](C35C(C1O2)O5)(CC[C@@H](C4(C)C)O)C 0 SMIT18196 itcm_i_45120 45121 Vobasine 26195301 C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C 2 SMIT18199 itcm_i_45121 45122 Vulgaxanthin I 22524619 C\1C(NC(=C/C1=C\C=[NH+]\C(CCC(=O)N)C(=O)[O-])C(=O)O)C(=O)O C\1C(NC(=C/C1=C\C=[NH+]\C(CCC(=O)N)C(=O)[O-])C(=O)O)C(=O)O 0 SMIT18206 itcm_i_45122 45123 Widdrol 11736203 C[C@]12CCCC(C1=CC[C@](CC2)(C)O)(C)C C[C@]12CCCC(C1=CC[C@](CC2)(C)O)(C)C 0 SMIT18208 itcm_i_45123 45124 Wilforgine 44583779 CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT18214 itcm_i_45124 45125 Wilformine 5315312 CC1CCCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 1 SMIT18217 itcm_i_45125 45126 Wilfornine 5315313 CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C([C@H](C([C@](C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CN=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C([C@H](C([C@](C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CN=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C 2 SMIT18218 itcm_i_45126 45127 Wilforonide 5315314 CC12CCC3=C(C1CCC(=O)C2)COC3=O CC12CCC3=C(C1CCC(=O)C2)COC3=O 0 SMIT18222 itcm_i_45127 45128 Withaferin A 53398686 CC(C1CCC2(C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)O)C6CC=C(C(=O)O6)CO CC(C1CCC2(C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)O)C6CC=C(C(=O)O6)CO 0 SMIT18226 itcm_i_45128 45129 Wogonoside 29927693 COC1=C2C(=C(C=C1[C@](C=O)([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)C(=O)C=C(O2)C3=CC=CC=C3 COC1=C2C(=C(C=C1[C@](C=O)([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)C(=O)C=C(O2)C3=CC=CC=C3 3 SMIT18228 itcm_i_45129 45130 Wrightiadione 5315330 CC(=O)O[C@@H]1[C@@H]([C@@H]2C[C@]3([C@@H]1C4(CC[C@@H](C([C@H]4[C@H](C3)O)(C)C)O)C)C(=O)C2=C)O CC(=O)O[C@@H]1[C@@H]([C@@H]2C[C@]3([C@@H]1C4(CC[C@@H](C([C@H]4[C@H](C3)O)(C)C)O)C)C(=O)C2=C)O 0 SMIT18230 itcm_i_45130 45131 Xanthopterin 25200994 CC(C(=O)C1=NC2C(=NC1)NC(=O)NC2=O)O CC(C(=O)C1=NC2C(=NC1)NC(=O)NC2=O)O 0 SMIT18234 itcm_i_45131 45132 Xylose 11008084 C1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O C1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O 0 SMIT18241 itcm_i_45132 45133 Yadanziolide C 10462626 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(/C)\C(C)(C)O)([C@H]([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(/C)\C(C)(C)O)([C@H]([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18244 itcm_i_45133 45134 Yadanzioside A 6324806 CC1C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(C([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(C([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18245 itcm_i_45134 45135 Yadanzioside B 10439581 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18246 itcm_i_45135 45136 Yadanzioside E 9987097 CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18249 itcm_i_45136 45137 Yadanzioside F 13657696 CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18250 itcm_i_45137 45138 Yadanzioside G 10417716 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18251 itcm_i_45138 45139 Yadanzioside J 10417305 C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC 0 SMIT18254 itcm_i_45139 45140 Yadanzioside K 10033124 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18255 itcm_i_45140 45141 Yadanzioside L 10032831 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18256 itcm_i_45141 45142 Yadanzioside M 460523 C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC 1 SMIT18257 itcm_i_45142 45143 Yadanzioside P 24884096 CC1=C(C(=O)C[C@]2(C1C[C@@H]3C45C2C(C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O CC1=C(C(=O)C[C@]2(C1C[C@@H]3C45C2C(C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 0 SMIT18260 itcm_i_45143 45144 Yibeinoside A 11968316 CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C 0 SMIT18262 itcm_i_45144 45145 Yibeissine 5315392 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1 CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1 0 SMIT18265 itcm_i_45145 45146 Yomogin 10263856 CC1=C2CC3C(C[C@]2(C=CC1=O)C)OC(=O)C3=C CC1=C2CC3C(C[C@]2(C=CC1=O)C)OC(=O)C3=C 0 SMIT18268 itcm_i_45146 45147 Yuanhunine 11291216 C[C@@H]1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC C[C@@H]1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC 2 SMIT18270 itcm_i_45147 45148 Zaluzanin C 11687412 C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC(C3=C)O)OC(=O)C2=C C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC(C3=C)O)OC(=O)C2=C 0 SMIT18272 itcm_i_45148 45149 Zanthosimuline 44559726 CC(=CCCC1(CCC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C CC(=CCCC1(CCC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)C 2 SMIT18274 itcm_i_45149 45150 Zeaxanthin 29921731 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=C(C[C@H](CC2(C)C)O)C CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=C(C[C@H](CC2(C)C)O)C 0 SMIT18275 itcm_i_45150 45151 Ziebeimine 5316980 C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C 0 SMIT18281 itcm_i_45151 45152 Zygacine 5315452 C[C@H]1CCC2[C@@](C3[C@@H](CN2C1)C4CC56[C@H](C4(C([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C)C)(C)O C[C@H]1CCC2[C@@](C3[C@@H](CN2C1)C4CC56[C@H](C4(C([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C)C)(C)O 0 SMIT18294 itcm_i_45152 45153 Ginsenoside Rg3 45479443 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3C2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3C2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C 0 SMIT18301 itcm_i_45153 45154 Vitamin D 12895043 C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C 0 SMIT18308 itcm_i_45154 45155 Silymarin 45358153 COC1=C(C=CC(=C1)[C@@H]2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O COC1=C(C=CC(=C1)[C@@H]2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O 3 SMIT18310 itcm_i_45155 45156 Alpha-Linolenic Acid 6365309 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2] CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2] 0 SMIT18311 itcm_i_45156 45157 18Alpha-Glycyrrhetinic Acid 16219451 C[C@]12CC[C@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O C[C@]12CC[C@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 0 SMIT18313 itcm_i_45157 45158 Muscarine 6427053 CC1[C@@H](CC(O1)C[N+](C)(C)C)O CC1[C@@H](CC(O1)C[N+](C)(C)C)O 0 SMIT18317 itcm_i_45158 45159 Betanidin 25245506 C1[C@H](NC(=C(O)O)C=C1/C=C/N2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)[O-])C(=O)[O-] C1[C@H](NC(=C(O)O)C=C1/C=C/N2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)[O-])C(=O)[O-] 0 SMIT18318 itcm_i_45159 45160 Octopamine 21680226 C1=CC(=CC=C1C(C[NH3+])O)O C1=CC(=CC=C1C(C[NH3+])O)O 1 SMIT18322 itcm_i_45160 45161 Aconine 45358102 C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)C)C)C C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)C)C)C 0 SMIT18380 itcm_i_45161 45162 Methyl Hexadecanoate 10107098 CCCCCCCCCCCCCC[C]C(=O)OC CCCCCCCCCCCCCC[C]C(=O)OC 0 SMIT18382 itcm_i_45162 45163 Hexadecanol 34541 CCCCCCCCCCCCC(CCC)O CCCCCCCCCCCCC(CCC)O 0 SMIT18385 itcm_i_45163 45164 Carveol 11084068 CC1=CC[C@@H](CC1O)C(=C)C CC1=CC[C@@H](CC1O)C(=C)C 0 SMIT18391 itcm_i_45164 45165 Alpha-Cedrene 17750987 C[C@H]1CC[C@H]2[C@@]13CC=C(C(C3)C2(C)C)C C[C@H]1CC[C@H]2[C@@]13CC=C(C(C3)C2(C)C)C 0 SMIT18395 itcm_i_45165 45166 Palmitoleic Acid 5461012 CCCCCC/C=C\CCCCCCCC(=O)[O-] CCCCCC/C=C\CCCCCCCC(=O)[O-] 0 SMIT18408 itcm_i_45166 45167 Silicon Dioxide 284148 C=CCCCCCCCCCBr C=CCCCCCCCCCBr 0 SMIT18411 itcm_i_45167 45168 Octadecanoic Acid 164708 CCCCCCCCCCCCCCCCC[14C](=O)O CCCCCCCCCCCCCCCCC[14C](=O)O 0 SMIT18412 itcm_i_45168 45169 Farnesal 10537023 [3H]C(=C(C)C)CC/C(=C/CC/C(=C/C=O)/C)/C [3H]C(=C(C)C)CC/C(=C/CC/C(=C/C=O)/C)/C 0 SMIT18414 itcm_i_45169 45170 Norpseudoephedrine 6918945 C[C@@H]([C@H](C1=CC=CC=C1)O)[NH3+] C[C@@H]([C@H](C1=CC=CC=C1)O)[NH3+] 1 SMIT18428 itcm_i_45170 45171 Zingiberone 5315437 CC1=CCC(CC1)C(C)CC(=O)C=C(C)C CC1=CCC(CC1)C(C)CC(=O)C=C(C)C 0 SMIT18432 itcm_i_45171 45172 Neochlorogenic Acid 5315832 C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 SMIT18437 itcm_i_45172 45173 Ephedroxane 237192 CC1C(OC(=O)N1C)C2=CC=CC=C2 CC1C(OC(=O)N1C)C2=CC=CC=C2 1 SMIT18461 itcm_i_45173 45174 Camp 25322948 C1[C@@H]2[C@@H]([C@@H]([C@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O C1[C@@H]2[C@@H]([C@@H]([C@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O 2 SMIT18467 itcm_i_45174 45175 Humulene 45115091 CC1=CCC(/C=C/C/C(=C\CC1)/C)(C)C CC1=CCC(/C=C/C/C(=C\CC1)/C)(C)C 0 SMIT18505 itcm_i_45175 45176 Pentadecane 450704 CCCCCCCCCCCCCC[11CH3] CCCCCCCCCCCCCC[11CH3] 0 SMIT18523 itcm_i_45176 45177 Pinocarveol 12314318 CC1(C2C[C@H](C(=C)C1C2)O)C CC1(C2C[C@H](C(=C)C1C2)O)C 0 SMIT18524 itcm_i_45177 45178 Salsolinol 11958010 [2H]C1=C2C(=C(C(=C1O)O)[2H])C(NC(C2([2H])[2H])([2H])[2H])([2H])C [2H]C1=C2C(=C(C(=C1O)O)[2H])C(NC(C2([2H])[2H])([2H])[2H])([2H])C 1 SMIT18531 itcm_i_45178 45179 Butal 9562674 CCC/C=N/NC1=NC(=NC=C1)SC CCC/C=N/NC1=NC(=NC=C1)SC 1 SMIT18543 itcm_i_45179 45180 Arabic Acid 10264 C(C(C(C(C(=O)O)O)O)O)O C(C(C(C(C(=O)O)O)O)O)O 0 SMIT18545 itcm_i_45180 45181 Acetate 44593573 C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=C(C=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)Cl)Cl C1=CC=C(C=C1)COC(=O)NCC(=O)OC2=C(C=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)Cl)Cl 3 SMIT18565 itcm_i_45181 45182 Pseudoephedrine 9581 C[C@@H]([C@H](C1=CC=CC=C1)O)NC.Cl C[C@@H]([C@H](C1=CC=CC=C1)O)NC.Cl 1 SMIT18578 itcm_i_45182 45183 Ethyl Caprylate 11052132 [2H]C(CCCCCC)C(=O)OCC [2H]C(CCCCCC)C(=O)OCC 0 SMIT18582 itcm_i_45183 45184 Butanedioic Acid 216457 C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5.C(CC(=O)O)C(=O)O C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5.C(CC(=O)O)C(=O)O 2 SMIT18600 itcm_i_45184 45185 Histidine 49786167 C1=C(NC=[NH+]1)C[C@@H](C(=O)N)[NH3+] C1=C(NC=[NH+]1)C[C@@H](C(=O)N)[NH3+] 1 SMIT18605 itcm_i_45185 45186 Saikosaponin 11968912 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)CO)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)CO)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 0 SMIT18607 itcm_i_45186 45187 Beta-Cyclocitral 11228964 [13CH3][13C]1=[13C]([13C]([13CH2][13CH2][13CH2]1)([13CH3])[13CH3])[13CH]=O [13CH3][13C]1=[13C]([13C]([13CH2][13CH2][13CH2]1)([13CH3])[13CH3])[13CH]=O 0 SMIT18609 itcm_i_45187 45188 Boswellic Acid 6918112 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C 0 SMIT18621 itcm_i_45188 45189 Pentanoic Acid 23616479 CCCCC(=O)O.CCCCC(=O)O CCCCC(=O)O.CCCCC(=O)O 0 SMIT18637 itcm_i_45189 45190 Gingerdione 5281774 CCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O CCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O 1 SMIT18654 itcm_i_45190 45191 Nonol 18938 CC(CCO)CC(C)(C)C CC(CCO)CC(C)(C)C 0 SMIT18682 itcm_i_45191 45192 Guanine 23644321 C1=NC2C(=N1)C(=O)NC(=N2)N C1=NC2C(=N1)C(=O)NC(=N2)N 0 SMIT18684 itcm_i_45192 45193 Tetracosane 27870 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] 0 SMIT18708 itcm_i_45193 45194 1,2-Benzenedicarboxylic Acid 10678810 C1=CC=C(C(=C1)C(=[18O])[18OH])C(=[18O])[18OH] C1=CC=C(C(=C1)C(=[18O])[18OH])C(=[18O])[18OH] 1 SMIT18711 itcm_i_45194 45195 Octyl Acetate 10654786 CCCC[C@H](CC)COC(=O)C CCCC[C@H](CC)COC(=O)C 0 SMIT18719 itcm_i_45195 45196 Phenylacetonitrile 10396829 C1=CC=C(C=C1)C[14C]#N C1=CC=C(C=C1)C[14C]#N 1 SMIT18724 itcm_i_45196 45197 Heptadecanoic Acid 53477803 CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C 0 SMIT18741 itcm_i_45197 45198 Caproaldehyde 11115998 [2H]CC([2H])CCCC=O [2H]CC([2H])CCCC=O 0 SMIT18743 itcm_i_45198 45199 Arginine 6995104 C(C[C@@H](C(=O)N)[NH3+])C[NH+]=C(N)N C(C[C@@H](C(=O)N)[NH3+])C[NH+]=C(N)N 0 SMIT18757 itcm_i_45199 45200 Cgmp 23702131 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)[O-].[+] C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)[O-].[+] 2 SMIT18765 itcm_i_45200 45201 Suaveolic Acid 5321535 CC(C)[C@@H]1CCC2=C(C1O)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C CC(C)[C@@H]1CCC2=C(C1O)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C 0 SMIT18813 itcm_i_45201 45202 Strychnine N-Oxide 10020778 C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] 1 SMIT18814 itcm_i_45202 45203 Alpha-Selinene 5321227 CC1=CCCC2([C@@]1(CC(CC2)C(=C)C)C)C CC1=CCCC2([C@@]1(CC(CC2)C(=C)C)C)C 0 SMIT18825 itcm_i_45203 45204 Sebacic Acid 3016433 C(CCCCC=O)CCCC=O C(CCCCC=O)CCCC=O 0 SMIT18828 itcm_i_45204 45205 Schkuhrin I 6436818 C/C/1=C/CC(/C(=C\C2C(C(C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C C/C/1=C/CC(/C(=C\C2C(C(C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C 0 SMIT18831 itcm_i_45205 45206 Sabinene Hydrate 16218817 CC(C)C12CCC(C1C2)(C)O.O CC(C)C12CCC(C1C2)(C)O.O 0 SMIT18836 itcm_i_45206 45207 Oxypeucedanin Hydrate 483513 CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O 3 SMIT18846 itcm_i_45207 45208 Orotic Acid 23683036 C1=C(NC(=O)NC1=O)C(=O)[O-].[+] C1=C(NC(=O)NC1=O)C(=O)[O-].[+] 1 SMIT18853 itcm_i_45208 45209 Beta-rcotine 19728 CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 2 SMIT18865 itcm_i_45209 45210 L-Alpha-Amino-Beta-Oxalylaminopropionic Acid 25201828 C([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-] C([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-] 0 SMIT18909 itcm_i_45210 45211 Delta-Guaiene 11958028 CC1CCC2=C(CCC(C[C@H]12)C(=C)C)C CC1CCC2=C(CCC(C[C@H]12)C(=C)C)C 0 SMIT18915 itcm_i_45211 45212 Gluconic Acid 23679778 C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+] C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+] 0 SMIT18935 itcm_i_45212 45213 Ginsenoside-Re 73149 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H](C([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H](C([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O 0 SMIT18946 itcm_i_45213 45214 Ginsenoside-Rd 12855925 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C 0 SMIT18947 itcm_i_45214 45215 Ginsenoside-Rc 100018 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C 0 SMIT18948 itcm_i_45215 45216 Dimethyl-Beta-Propiothetin 5316899 C[S+](C)CCC(=O)O.[Cl-] C[S+](C)CCC(=O)O.[Cl-] 0 SMIT18979 itcm_i_45216 45217 24,24-Dimethyl-5Alpha-Cholesta-8-En-3Beta-Ol 5316882 CC(C)C(C)(C)CCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C CC(C)C(C)(C)CCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C 0 SMIT18982 itcm_i_45217 45218 Abscisic Acid 11973680 [2H]/C(=C\C(=C/C(=O)O)\C)/[C@]1(C(=CC(=O)C[C@]1(C)C([2H])([2H])[2H])C)O [2H]/C(=C\C(=C/C(=O)O)\C)/[C@]1(C(=CC(=O)C[C@]1(C)C([2H])([2H])[2H])C)O 0 SMIT19002 itcm_i_45218 45219 Beta-Agarofuran 5316730 CC1([C@@H]2CCC3(CCCC(=C)[C@]3(C2)O1)C)C CC1([C@@H]2CCC3(CCCC(=C)[C@]3(C2)O1)C)C 0 SMIT19004 itcm_i_45219 45220 Alpha-Cyclocostunolide 5316245 CC1=CCC[C@]2(C1C3C(CC2)C(=C)C(=O)O3)C CC1=CCC[C@]2(C1C3C(CC2)C(=C)C(=O)O3)C 0 SMIT19023 itcm_i_45220 45221 Beta-Acoradiene 6428280 C[C@H]1CC[C@@H]([C@@]12CCC(=CC2)C)C(=C)C C[C@H]1CC[C@@H]([C@@]12CCC(=CC2)C)C(=C)C 0 SMIT19028 itcm_i_45221 45222 Bryonolic Acid 52940232 C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)[O-] C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)[O-] 0 SMIT19037 itcm_i_45222 45223 Canbidiolic Acid 54740359 CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C2C=C(CC[C@H]2C(=C)C)C)O CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C2C=C(CC[C@H]2C(=C)C)C)O 1 SMIT19038 itcm_i_45223 45224 Thymine 11557282 CC1=CN[11C](=O)NC1=O CC1=CN[11C](=O)NC1=O 1 SMIT19043 itcm_i_45224 45225 Beta-Colubrine 10512 COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6 COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6 1 SMIT19046 itcm_i_45225 45226 10-Gingerol 5275726 CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O 1 SMIT19049 itcm_i_45226 45227 Gamma-Sitosterol 636741 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C)C(C)C 0 SMIT19056 itcm_i_45227 45228 Jinkohol 11117656 C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H](C3)[C@](C2(C)C)(C)O C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H](C3)[C@](C2(C)C)(C)O 0 SMIT19060 itcm_i_45228 45229 Salazinic Acid 5565648 CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)O[C@@H]4O)C=O)O CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)O[C@@H]4O)C=O)O 2 SMIT19070 itcm_i_45229 45230 Kuwanone H 6138419 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 SMIT19072 itcm_i_45230 45231 Kuwanone G 5830135 CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O 5 SMIT19073 itcm_i_45231 45232 Sennoside E 57357348 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)OC(=O)C(=O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)OC(=O)C(=O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O 4 SMIT19082 itcm_i_45232 45233 Beta-Amyrin Palmitate 10032370 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 SMIT19083 itcm_i_45233 45234 Andrographoside 11968631 C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 0 SMIT19090 itcm_i_45234 45235 Anemarrhesaponin-I 24884083 CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O 0 SMIT19091 itcm_i_45235 45236 Anisic Acid 3783514 COC1=CC=C(C=C1)C(=O)[O-] COC1=CC=C(C=C1)C(=O)[O-] 1 SMIT19094 itcm_i_45236 45237 Beta-Boswellic Acid 17750985 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C 0 SMIT19111 itcm_i_45237 45238 Alpha-Boswellic Acid 17750984 C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C 0 SMIT19112 itcm_i_45238 45239 Brucine N-Oxide 54742991 COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC 1 SMIT19113 itcm_i_45239 45240 Epsilon-Cadinene 5315590 CC(C)C1CCC(=C)[C@H]2C1CC(=C)CC2 CC(C)C1CCC(=C)[C@H]2C1CC(=C)CC2 0 SMIT19118 itcm_i_45240 45241 Canbichromenic Acid 54740355 CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)[O-] CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)[O-] 1 SMIT19123 itcm_i_45241 45242 Delta-Carotene 9807220 CC1=CCCC(C1/C=C/C(=C\C=C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)\C)/C)(C)C CC1=CCCC(C1/C=C/C(=C\C=C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)\C)/C)(C)C 0 SMIT19127 itcm_i_45242 45243 Alpha-Chamigrene 5315803 CC1=CCC(CC1)C2C(=CCCC2(C)C)C CC1=CCC(CC1)C2C(=CCCC2(C)C)C 0 SMIT19132 itcm_i_45243 45244 Chelidonic Acid 4678324 C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-] C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-] 1 SMIT19133 itcm_i_45244 45245 Cinmic Alcohol 10534709 [2H]C([2H])(/C=C/C1=CC=CC=C1)O [2H]C([2H])(/C=C/C1=CC=CC=C1)O 1 SMIT19140 itcm_i_45245 45246 Coumarinic Acid 54714352 C1=CC=C(C(=C1)/C=C\C(=O)O)[O-] C1=CC=C(C(=C1)/C=C\C(=O)O)[O-] 1 SMIT19146 itcm_i_45246 45247 Cucurbic Acid 11171865 CC/C=C\C[C@H]1[C@H](CCC1O)CC(=O)O CC/C=C\C[C@H]1[C@H](CCC1O)CC(=O)O 0 SMIT19153 itcm_i_45247 45248 Cumic Acid 3417835 CC(C)C1=CC=C(C=C1)C(=O)[O-] CC(C)C1=CC=C(C=C1)C(=O)[O-] 1 SMIT19154 itcm_i_45248 45249 Curine 626934 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)O)N(CCC6=CC(=C5O)OC)C)OC CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)O)N(CCC6=CC(=C5O)OC)C)OC 4 SMIT19157 itcm_i_45249 45250 Elaidic Acid 10755888 [2H]C(CCCCC([2H])C(=O)O)C/C=C\CCC([2H])([2H])C([2H])C([2H])([2H])CCC [2H]C(CCCCC([2H])C(=O)O)C/C=C\CCC([2H])([2H])C([2H])C([2H])([2H])CCC 0 SMIT19183 itcm_i_45250 45251 Alpha-Farnesene 10330772 [2H]C([2H])([2H])C(=CCC/C(=C/C/C=C(\C)/C=C)/C)C([2H])([2H])[2H] [2H]C([2H])([2H])C(=CCC/C(=C/C/C=C(\C)/C=C)/C)C([2H])([2H])[2H] 0 SMIT19187 itcm_i_45251 45252 Folinic Acid 44134723 [CH2-]C[CH-]NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2C=O)C(=O)N=C(N3)N.[Co].[Co] [CH2-]C[CH-]NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2C=O)C(=O)N=C(N3)N.[Co].[Co] 2 SMIT19188 itcm_i_45252 45253 2-Furancarboxylic Acid 5460151 C1=COC(=C1)C(=O)[O-] C1=COC(=C1)C(=O)[O-] 1 SMIT19190 itcm_i_45253 45254 Genipinic Acid 5317551 CC(=O)OC([C@@H]1CCC2=C1[C@H](OC2)O)C(=O)O CC(=O)OC([C@@H]1CCC2=C1[C@H](OC2)O)C(=O)O 0 SMIT19199 itcm_i_45254 45255 Gentiopicrin 11969636 C=C[C@@H]1[C@H](OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O C=C[C@@H]1[C@H](OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O 0 SMIT19203 itcm_i_45255 45256 Beta-Humulene 5879124 C/C/1=C/CC(/C=C/CC(=C)CCC1)(C)C C/C/1=C/CC(/C=C/CC(=C)CCC1)(C)C 0 SMIT19236 itcm_i_45256 45257 Hydrocinmic Acid 4740700 C1=CC=C(C=C1)CCC(=O)[O-] C1=CC=C(C=C1)CCC(=O)[O-] 1 SMIT19238 itcm_i_45257 45258 M-Hydroxybenzoic Acid 54675842 C1=CC(=CC(=C1)[O-])C(=O)O C1=CC(=CC(=C1)[O-])C(=O)O 1 SMIT19241 itcm_i_45258 45259 7Alpha-Hydroxycholesterol 53477732 C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C 0 SMIT19246 itcm_i_45259 45260 Isobrucine N-Oxide 5318515 COC1=C(C=C2C(=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)OC.O COC1=C(C=C2C(=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)OC.O 1 SMIT19274 itcm_i_45260 45261 Isoeruboside B 10328784 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4C[C@H]([C@@H]6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)O)C)C)OC1 C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4C[C@H]([C@@H]6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)O)C)C)OC1 0 SMIT19284 itcm_i_45261 45262 7-Isorhyncophylline 6398548 CCC1CN2CCC3(C2C[C@@H]1/C=C(/C(=O)OC)\OC)C4=CC=CC=C4NC3=O CCC1CN2CCC3(C2C[C@@H]1/C=C(/C(=O)OC)\OC)C4=CC=CC=C4NC3=O 1 SMIT19288 itcm_i_45262 45263 Isotadeol 11413654 C[C@]12CCCC([C@@H]1CC=C(C2C=O)C=O)(C)C C[C@]12CCCC([C@@H]1CC=C(C2C=O)C=O)(C)C 0 SMIT19293 itcm_i_45263 45264 Isovaleric Acid 11073361 C[C@H]([13CH3])CC(=O)O C[C@H]([13CH3])CC(=O)O 0 SMIT19294 itcm_i_45264 45265 Lophenol 50990062 C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CCC4[C@H](C)CCCC(C)C)C)C)O C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CCC4[C@H](C)CCCC(C)C)C)C)O 0 SMIT19316 itcm_i_45265 45266 Majonoside R1 6325576 CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C 0 SMIT19319 itcm_i_45266 45267 Mangiferolic Acid 5319260 CC(CC/C=C(/C)\C(=O)O)[C@H]1CCC2([C@@]1(CCC34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C CC(CC/C=C(/C)\C(=O)O)[C@H]1CCC2([C@@]1(CCC34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C 0 SMIT19325 itcm_i_45267 45268 D-Mannuronic Acid 25202643 [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)[O-])O)O [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)[O-])O)O 0 SMIT19327 itcm_i_45268 45269 P-Menth-2-En-7-Ol 5319366 CC(C)[C@H]1CCC(C=C1)CO CC(C)[C@H]1CCC(C=C1)CO 0 SMIT19332 itcm_i_45269 45270 Meratin 10282712 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O 3 SMIT19333 itcm_i_45270 45271 2-O-Methyl-D-Xylose 560157 COC1C(C(OC1O)CO)O COC1C(C(OC1O)CO)O 0 SMIT19384 itcm_i_45271 45272 Morellic Acid 16078251 CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C 1 SMIT19387 itcm_i_45272 45273 8-Nonenoic Acid 10820841 [2H]C([2H])(CCCC=C)CCC(=O)O [2H]C([2H])(CCCC=C)CCC(=O)O 0 SMIT19391 itcm_i_45273 45274 Nudicauline 44363340 CCN1C[C@@]2(CC[C@@H]([C@@]34C2[C@@H]([C@](C31)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C CCN1C[C@@]2(CC[C@@H]([C@@]34C2[C@@H]([C@](C31)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C 1 SMIT19397 itcm_i_45274 45275 Obamegine 10257912 CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC 4 SMIT19399 itcm_i_45275 45276 2-Octenic Acid 5282713 CCCCC/C=C\C(=O)O CCCCC/C=C\C(=O)O 0 SMIT19405 itcm_i_45276 45277 Oleanolic Acid-28-O-Beta-D-Glucopyranoside 10416408 C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O 0 SMIT19407 itcm_i_45277 45278 Pharbitic Acid D 23304565 CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@@H](CO6)O)O)O CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@@H](CO6)O)O)O 0 SMIT19417 itcm_i_45278 45279 Phenethyl Caffeate 6603789 C1=CC=C(C=C1)CCOC(=O)/C=C\C2=CC(=C(C=C2)O)O C1=CC=C(C=C1)CCOC(=O)/C=C\C2=CC(=C(C=C2)O)O 2 SMIT19419 itcm_i_45279 45280 Phenylacetic Acid 4409936 C1=CC=C(C=C1)CC(=O)[O-] C1=CC=C(C=C1)CC(=O)[O-] 1 SMIT19421 itcm_i_45280 45281 Physostigmine 23581807 C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O 1 SMIT19436 itcm_i_45281 45282 Polyporenic Acid C 44152250 CC(C)C(=C)CC[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O CC(C)C(=C)CC[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 SMIT19440 itcm_i_45282 45283 Porphyroxine 5320680 CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4C(O1)C5=CC(=C(C=C5CCN4)OC)O CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4C(O1)C5=CC(=C(C=C5CCN4)OC)O 2 SMIT19443 itcm_i_45283 45284 Propionic Acid 17933024 CNC(CC1=CC=C(C=C1)I)C(=O)O CNC(CC1=CC=C(C=C1)I)C(=O)O 1 SMIT19448 itcm_i_45284 45285 Puerarin-Xyloside 11968869 C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)O)O)O C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)O)O)O 3 SMIT19451 itcm_i_45285 45286 Pulsatillic Acid 11155643 CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(=O)[C@@](C5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C(=O)O CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(=O)[C@@](C5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)C(=O)O 0 SMIT19454 itcm_i_45286 45287 Repandusinic Acid A 6475760 C=C1C2=CC(=C(C(=C2C(C(O1)C(=O)O)/C(=C/C(=O)O)/C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O)O C=C1C2=CC(=C(C(=C2C(C(O1)C(=O)O)/C(=C/C(=O)O)/C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O)O 4 SMIT19462 itcm_i_45287 45288 Samaderin A 4482273 CC1=CC(=O)C2(C1=CC(=O)C34C2C(C5C(C3C(=O)O5)(OC4)C)O)C CC1=CC(=O)C2(C1=CC(=O)C34C2C(C5C(C3C(=O)O5)(OC4)C)O)C 0 SMIT19467 itcm_i_45288 45289 Tellimagrandin Ii 11766372 C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O 5 SMIT19485 itcm_i_45289 45290 Trilinolein 45109763 CCCCC/C=C\C/C=C\CCCCCCCOC(=O)CC(C(=O)OCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCCCCC/C=C\C/C=C\CCCCC CCCCC/C=C\C/C=C\CCCCCCCOC(=O)CC(C(=O)OCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCCCCC/C=C\C/C=C\CCCCC 0 SMIT19522 itcm_i_45290 45291 Triptotriterpenic Acid A 11784738 C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O 0 SMIT19531 itcm_i_45291 45292 Undecanoic Acid 20365905 CCCCCCCCCCC(O)O CCCCCCCCCCC(O)O 0 SMIT19534 itcm_i_45292 45293 10-Undecenoic Acid 23667258 C=CCCCCCCCCC(=O)[O-].[+] C=CCCCCCCCCC(=O)[O-].[+] 0 SMIT19535 itcm_i_45293 45294 Uric Acid 49766623 [C@@H]1(NC2=C(N1)NC(=O)NC2=O)O [C@@H]1(NC2=C(N1)NC(=O)NC2=O)O 1 SMIT19536 itcm_i_45294 45295 Valerenic Acid 42608162 C[C@H]1CC[C@@H](C2=C(CCC12)C)/C=C(\C)/C(=O)O C[C@H]1CC[C@@H](C2=C(CCC12)C)/C=C(\C)/C(=O)O 0 SMIT19538 itcm_i_45295 45296 Valtratum 3033955 CC(C)CC(=O)O[C@H]1C=C2[C@@H](C13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C CC(C)CC(=O)O[C@H]1C=C2[C@@H](C13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C 0 SMIT19539 itcm_i_45296 46962 FeSO4·7H2O 62662 O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2] 0 itcm_i_46962 46963 Desacetylcinobufagin 11877495 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O 1 itcm_i_46963 46964 Mannose 18950 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O 0 itcm_i_46964 46965 5 Beta-Androstan-3,17-Dione 59853547 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 itcm_i_46965 46966 3,4-Dihydroxybenzalacetone 9942292 CC(=O)/C=C/C1=CC(=C(C=C1)O)O 1 itcm_i_46966 46967 L-Cysteine 5862 C([C@@H](C(=O)O)N)S 0 itcm_i_46967 46968 Dehydroeburiconic Acid 11431307 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O 0 itcm_i_46968 46969 25-Hydroxy-3-Epidehydrotumulosic Acid 10368709 C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O 0 itcm_i_46969 46970 2,6-Decamethylene Pyridine 5316410 C1CCCCCC2=CC=CC(=N2)CCCC1 1 itcm_i_46970 46971 Valine 6287 CC(C)[C@@H](C(=O)O)N 0 itcm_i_46971 46972 2,6-Nonamethylene Pyridine 5320193 C1CCCCC2=NC(=CC=C2)CCCC1 1 itcm_i_46972 46973 Riboflavin 493570 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O 1 itcm_i_46973 46974 Catechin-(4.Alpha.->8)Catechin 146798 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O 4 itcm_i_46974 46975 Forsythoside B 23928102 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H](O[C@@]2(CO)O)CO)O)O)O)O)O 0 itcm_i_46975 46976 1,6-Dimethyl-4-(1-Methylethyl)-Naphthalene 519298 CC1CCC(C2C1=CCC(=C2)C)C(C)C 0 itcm_i_46976 46977 3-beta-Hydroxy-Androst-5-Ene-17-One 12358566 C[C@]12CC[C@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 0 itcm_i_46977 46978 Formononetin 5280378 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O 3 itcm_i_46978 46979 Octanal 454 CCCCCCCC=O 0 itcm_i_46979 46980 Sodium 5360545 [Na] 0 itcm_i_46980 46981 (+)-Pinoresinol 73399 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O 2 itcm_i_46981 46982 Chromium 23976 [Cr] 0 itcm_i_46982 46983 alpha-Terpineol 17100 CC1=CCC(CC1)C(C)(C)O 0 itcm_i_46983 46984 Pyrolin 7253 CC1=C(C=CC(=C1)O)O 1 itcm_i_46984 46985 5,6-Dihydroergosterol 5319548 CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C 0 itcm_i_46985 46986 Alfalfa 170570 COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC 2 itcm_i_46986 46987 Lucidenic Acid O 9847846 C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4C(=C)CCC(=O)O)O)C)C)O)(C)CO)O 0 itcm_i_46987 46988 Hydroxyproline 5810 C1[C@H](CN[C@@H]1C(=O)O)O 0 itcm_i_46988 46989 Isomartynoside 91895373 C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC(=O)O)[C@@H](C)O)CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)CC9=CC=C(C=C9)O)CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)C(=O)O)CO)CCCCN)CC(=O)N)CC(C)C)CC1=CC=C(C=C1)O)[C@@H](C)O)[C@@H](C)O)CO)CCC(=O)O)CC(C)C)CCC(=O)O)CC1=CNC3=CC=CC=C31)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC1=CC=C(C=C1)O)C)CC1=CC=CC=C1)C)CCC(=O)O)CC(=O)N)CCC(=O)O)CC(C)C)CCCCN)CC(C)C)CC1=CC=C(C=C1)O)CC1=CC=C(C=C1)O)CO)CCC(=O)N)CC(=O)N)CCCCN itcm_i_46989 46990 Indole-3-Carboxylic Acid 69867 C1=CC=C2C(=C1)C(=CN2)C(=O)O 2 itcm_i_46990 46991 Poricoic Acid Ae 102480392 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C 0 itcm_i_46991 46992 Cholest-4-Ene-3-One 16104489 CC(CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)OC(=O)C)OC(=O)C 0 itcm_i_46992 46993 Selenium 6326970 [Se] 0 itcm_i_46993 46994 Lucidumol A 10838201 C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_46994 46995 8-Octadecenoic Acid 5364422 CCCCCCCCC/C=C/CCCCCCC(=O)OC 0 itcm_i_46995 46996 Trans-2-Decenal 5283345 CCCCCCC/C=C/C=O 0 itcm_i_46996 46997 Poricoic Acid B 5471852 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C 0 itcm_i_46997 46998 Hirsutrin 5280804 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 itcm_i_46998 46999 N-Acetyldopamine 100526 CC(=O)NCCC1=CC(=C(C=C1)O)O 1 itcm_i_46999 47000 2'-Deoxyguanosine 135398592 C[C@]12CCC3=C([C@H]1CC[C@@H]2C4=COC(=O)C=C4)C=CC5=C(C3)[C@H]6C[C@@H](C5)O6 1 itcm_i_47000 47001 Ceryl Lignocerate 5315798 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47001 47002 16alpha, 25-Dihydroxydehydroeburicoic Acid 16737365 CCCCCCCCOC(=O)CCC1=CC(=C(C=C1)O)OC 1 itcm_i_47002 47003 Ganodericacid I 124928706 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47003 47004 Porphyroxine 601829 COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O 2 itcm_i_47004 47005 Thionine 65043 C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-] 1 itcm_i_47005 47006 Ursolic Acid 64945 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O 0 itcm_i_47006 47007 Flavonoid 124049 CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C 2 itcm_i_47007 47008 2-Pentylfuran 19602 CCCCCC1=CC=CO1 1 itcm_i_47008 47009 Protocatechualdehyde 8768 C1=CC(=C(C=C1C=O)O)O 1 itcm_i_47009 47010 Ergotamine 8223 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C 3 itcm_i_47010 47011 Citric Acid 311 C(C(=O)O)C(CC(=O)O)(C(=O)O)O 0 itcm_i_47011 47012 Adenosine Triphosphate 11634831 C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N 2 itcm_i_47012 47013 N-Nonadecane 12401 CCCCCCCCCCCCCCCCCCC 0 itcm_i_47013 47014 alpha-Trehalose 7427 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O 0 itcm_i_47014 47015 Apigenin-6-Arabinoside-8-Glucoside 3084995 C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O 3 itcm_i_47015 47016 7-Dehydrocholesterol 439423 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47016 47017 Polyporenicacid C 9805290 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 itcm_i_47017 47018 Terpinen-4-Ol 11230 CC1=CCC(CC1)(C(C)C)O 0 itcm_i_47018 47019 3-beta-P-Hydroxybenzoyldehydrotumulosicacid 15391339 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C5=CC=C(C=C5)O)C)C)C)O)C(=O)O 1 itcm_i_47019 47020 Decane 15600 CCCCCCCCCC 0 itcm_i_47020 47021 Genioisidic Acid 443354 C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO 0 itcm_i_47021 47022 Succinic Acid 1110 C(CC(=O)O)C(=O)O 0 itcm_i_47022 47023 Methionine 876 CSCCC(C(=O)O)N 0 itcm_i_47023 47024 11-Octadecenoic Acid 5281127 CCCCCC/C=C/CCCCCCCCCC(=O)O 0 itcm_i_47024 47025 L-Methionine 6137 CSCC[C@@H](C(=O)O)N 0 itcm_i_47025 47026 Taurine 1123 C(CS(=O)(=O)O)N 0 itcm_i_47026 47027 Lucialdehyde B 10343868 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47027 47028 3alpha-Hydroxy-5-beta-Androstan-17-One 5880 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 0 itcm_i_47028 47029 Polystachoside 5490064 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O 3 itcm_i_47029 47030 Deacetyl Asperulosidic acid Methyl Ester 442433 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 itcm_i_47030 47031 Fructose 2723872 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O 0 itcm_i_47031 47032 Ganodericacid Θ 15427811 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47032 47033 4-Hydroxybenzoic Acid 135 C1=CC(=CC=C1C(=O)O)O 1 itcm_i_47033 47034 Renifolin 90471769 C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CS)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)N)O itcm_i_47034 47035 Isochlorogenic Acid C 6474309 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O 2 itcm_i_47035 47036 6-Methyl-5-Hepten-2-One 9862 CC(=CCCC(=O)C)C 0 itcm_i_47036 47037 16-Methyl-Heptadecanoic Acid 21859 CC(C)CCCCCCCCCCCCCCC(=O)O 0 itcm_i_47037 47038 Acacetin 5280442 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 itcm_i_47038 47039 Hydrangeic Acid 5318116 C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O 2 itcm_i_47039 47040 26,27-Dihydroxy-Lanosta-7,9(11),24-Trien-3,16-Dione 5316786 CC1=C2C(=CCC3([C@]2(CC(=O)C3[C@H](C)CCC=C(CO)CO)C)C)C4(CCC(=O)C(C4C1)(C)C)C 0 itcm_i_47040 47041 Ganodericacid C1 471004 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47041 47042 Bilirubin 5280352 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C 2 itcm_i_47042 47043 Enoxaparin 772 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O 0 itcm_i_47043 47044 Campesterol 173183 C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47044 47045 5 Alpha-Androstan-3,17-Dione 446934 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 itcm_i_47045 47046 5-Pentadecylresorcinol 76617 CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 itcm_i_47046 47047 2-Nonadecanone 69423 CCCCCCCCCCCCCCCCCC(=O)C 0 itcm_i_47047 47048 Calcium Carbonate 10112 C(=O)([O-])[O-].[Ca+2] 0 itcm_i_47048 47049 Asparagine 6267 C([C@@H](C(=O)O)N)C(=O)N 0 itcm_i_47049 47050 Polyporusterone B 15168041 CC(C)C(=C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O 0 itcm_i_47050 47051 L-Ornithine 6262 C(C[C@@H](C(=O)O)N)CN 0 itcm_i_47051 47052 Methyl Lucidenate Q 11271456 C[C@H](CCC(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 itcm_i_47052 47053 Liquiritigenin 114829 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O 2 itcm_i_47053 47054 Thymine 1135 CC1=CNC(=O)NC1=O 1 itcm_i_47054 47055 Luteolin 5280445 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 itcm_i_47055 47056 3Beta-Hydroxy-Androst-5-Ene-17-One 9860744 C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 0 itcm_i_47056 47057 Dibutyl Phthalate 3026 CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1 itcm_i_47057 47058 Isoliquiritigenin 638278 C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O 2 itcm_i_47058 47059 Pimaric Acid 220338 C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C 0 itcm_i_47059 47060 Proline 145742 C1C[C@H](NC1)C(=O)O 0 itcm_i_47060 47061 Galactosamine 24154 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O 0 itcm_i_47061 47062 Biotin 56940701 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 itcm_i_47062 47063 Cis-4-Dodecenoic Acid 5316956 CCCCCCC/C=C\CCC(=O)O 0 itcm_i_47063 47064 6,9,12-octadecatrienoic acid 5280933 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O 0 itcm_i_47064 47065 9,12-Octadecadienoic acid 3931 CCCCCC=CCC=CCCCCCCCC(=O)O 0 itcm_i_47065 47066 2-Furoic Acid 6919 C1=COC(=C1)C(=O)O 1 itcm_i_47066 47067 Fe2H6O3 56841934 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)C)O)C(=O)O 0 itcm_i_47067 47068 Polyporusterone A 44449971 CC(C)C(C)C1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O 0 itcm_i_47068 47069 Gastrin 44288444 [O-][Si]([O-])([O-])[O-].[Al+3] 0 itcm_i_47069 47070 Xanthochymol 9938674 CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C 1 itcm_i_47070 47071 Croomionidine 192462 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C 0 itcm_i_47071 47072 Hyodeoxycholic Acid 5283820 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47072 47073 Dehydroeburicoic Acid 15250826 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O 0 itcm_i_47073 47074 Caffeic Acid 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O 1 itcm_i_47074 47075 Trimethylamine 10313079 CN(C)C.Cl 0 itcm_i_47075 47076 Isochlorogenic Acid A 6474310 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O 2 itcm_i_47076 47077 Oleanolic Acid 10494 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O 0 itcm_i_47077 47078 Heptacosylheptacosanate 5318008 CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47078 47079 Glutaric Acid 743 C(CC(=O)O)CC(=O)O 0 itcm_i_47079 47080 Linolenic Acid 5280934 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 0 itcm_i_47080 47081 AlNaO6Si2 61537 [O-][Si]([O-])([O-])[O-].[Na+].[Al+3] 0 itcm_i_47081 47082 Gamma-Aminobutyric Acid 119 C(CC(=O)O)CN 0 itcm_i_47082 47083 Androstane-3,17-diol 32801 C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O 0 itcm_i_47083 47084 Valeraldehyde 8063 CCCCC=O 0 itcm_i_47084 47085 Silicon 5461123 [Si] 0 itcm_i_47085 47086 Inosine 135398641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N 2 itcm_i_47086 47087 Glucosamine 439213 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O 0 itcm_i_47087 47088 Rhoifolin 5282150 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 3 itcm_i_47088 47089 Cystine 595 C(C(C(=O)O)N)SSCC(C(=O)O)N 0 itcm_i_47089 47090 Chromone 10286 C1=CC=C2C(=C1)C(=O)C=CO2 2 itcm_i_47090 47091 Arenobufagin 12305198 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O 1 itcm_i_47091 47092 11-Eicosenoic Acid 5282769 CCCCCCCC/C=C/CCCCCCCCCC(=O)O 0 itcm_i_47092 47093 Normuscone 10409 C1CCCCCCCC(=O)CCCCCC1 0 itcm_i_47093 47094 Pinobanksin 73202 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O 2 itcm_i_47094 47095 Caprylic Acid 379 CCCCCCCC(=O)O 0 itcm_i_47095 47096 Poricoicacid G 5471966 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C 0 itcm_i_47096 47097 Propionic Acid 1032 CCC(=O)O 0 itcm_i_47097 47098 Ganoderic Acid D 14109405 CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C itcm_i_47098 47099 9-Octadecenoic Acid 637517 CCCCCCCC/C=C/CCCCCCCC(=O)O 0 itcm_i_47099 47100 Methyl Octadecanoate 8201 CCCCCCCCCCCCCCCCCC(=O)OC 0 itcm_i_47100 47101 Lauric Acid 3893 CCCCCCCCCCCC(=O)O 0 itcm_i_47101 47102 2-Pyrrolidinone 12025 C1CC(=O)NC1 0 itcm_i_47102 47103 Ricinoleicacid 643684 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O 0 itcm_i_47103 47104 Ganodine 126543 C1=CC=C(C=C1)CCN2C(=CC=C2C=O)CO 2 itcm_i_47104 47105 1-Octen-3-Ol 18827 CCCCCC(C=C)O 0 itcm_i_47105 47106 Digallate 341 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O 2 itcm_i_47106 47107 3-Phenylpropanoic Acid 107 C1=CC=C(C=C1)CCC(=O)O 1 itcm_i_47107 47108 Desacetylcinobufotalin 15513544 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O)O 1 itcm_i_47108 47109 Gardenoside 53297356 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5(C[C@H](C[C@H]5C3=O)O)O)C)C6=COC(=O)C=C6 1 itcm_i_47109 47110 alpha-Amorphene 12306059 CC1=C[C@@H]2[C@@H](CCC(=C2CC1)C)C(C)C 0 itcm_i_47110 47111 (+)-Pinoresinoldimethylether 73117 COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC 2 itcm_i_47111 47112 Seguinoside K 100998011 CCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O 0 itcm_i_47112 47113 1,4-Dihydroxy-2-Methoxybenzene 69988 COC1=C(C=CC(=C1)O)O 1 itcm_i_47113 47114 14-Methyl-Pentadecanoic Acid 36247 CC(C)CCCCCCCCCCCCC(=O)O 0 itcm_i_47114 47115 Vitamin B1 6042 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-] 2 itcm_i_47115 47116 Beta-Bisabolene 10104370 CC1=CC[C@H](CC1)C(=C)CCC=C(C)C 0 itcm_i_47116 47117 2,4-Nonadienal 5283339 CCCC/C=C/C=C/C=O 0 itcm_i_47117 47118 Copper 23978 [Cu] 0 itcm_i_47118 47119 Phenylalanine 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N 1 itcm_i_47119 47120 Xenognosin B 5280551 COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 itcm_i_47120 47121 Arachidic Acid 10467 CCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47121 47122 P-Isopropyltoluene 7463 CC1=CC=C(C=C1)C(C)C 1 itcm_i_47122 47123 Gallic Acid 370 C1=C(C=C(C(=C1O)O)O)C(=O)O 1 itcm_i_47123 47124 (+)-Cyclosativene 16212927 C[C@H](CCC(=O)NC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47124 47125 Boc-D-Tyr-Oh 1549481 CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O 1 itcm_i_47125 47126 Beta-Ursolic Acid 7163175 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)[O-] 0 itcm_i_47126 47127 N-[(Tert-Butoxy)Carbonyl]-D-Tryptophan 111050 CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O 2 itcm_i_47127 47128 Caffeine 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 2 itcm_i_47128 47129 Guanine 135398634 CC1=CC(=NC=C1OC2=CC(=C3C(=C2)N(C=N3)C)NC(=O)C4CC4F)C=O 3 itcm_i_47129 47130 Methyl Ganoderate F 21633081 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 itcm_i_47130 47131 Methyl Ganoderate A 21632954 C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O 0 itcm_i_47131 47132 Guanosine 135398635 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O 2 itcm_i_47132 47133 beta-Elemene 9859094 CC(=C)[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=C 0 itcm_i_47133 47134 N-Hexacosane 12407 CCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47134 47135 Uridine 6029 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O 1 itcm_i_47135 47136 Recibufogenin 6917974 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O 1 itcm_i_47136 47137 Stearic Acid 5281 CCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47137 47138 Fisetin 5281614 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O 3 itcm_i_47138 47139 Catalpol 91520 C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 itcm_i_47139 47140 Rhoiptelol C 102445611 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C 0 itcm_i_47140 47141 4-Hydroxy-3,5-Dimethoxycinnamic Acid 637775 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O 1 itcm_i_47141 47142 Cinobufaginol 12303266 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6 1 itcm_i_47142 47143 Friedelin 91472 C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C 0 itcm_i_47143 47144 Fumaric Acid 444972 C(=C/C(=O)O)\C(=O)O 0 itcm_i_47144 47145 Heptacosyl Melissate 5318009 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47145 47146 N-Hexadecane-D34 11006 CCCCCCCCCCCCCCCC 0 itcm_i_47146 47147 4-Hydroxycinnamic Acid 637542 C1=CC(=CC=C1/C=C/C(=O)O)O 1 itcm_i_47147 47148 8,11-Octadecadienoic Acid 5312487 CCCCCC/C=C/C/C=C/CCCCCCC(=O)O 0 itcm_i_47148 47149 Poricoic Acid F 101928114 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C=O 2 itcm_i_47149 47150 Polyporusterone F 44575603 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@H]5[C@@H](O5)[C@H](C)C(C)C 0 itcm_i_47150 47151 (3S)-Mucronulatol 442811 COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)OC)O 2 itcm_i_47151 47152 P-Hydroxybenzylalcohol 3070904 CC(C(C1=CC=C(C=C1)O)O)NCC2COC3=CC=CC=C3O2.Cl 2 itcm_i_47152 47153 Leucine 6106 CC(C)C[C@@H](C(=O)O)N 0 itcm_i_47153 47154 Spermine 1103 C(CCNCCCN)CNCCCN 0 itcm_i_47154 47155 Schweinfurthin A 643462 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C 2 itcm_i_47155 47156 Adenosine 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 2 itcm_i_47156 47157 Acetylsalicylic Acid 2244 CC(=O)OC1=CC=CC=C1C(=O)O 1 itcm_i_47157 47158 D-Biotin 171548 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 0 itcm_i_47158 47159 3,4-Dihydroxyphenylethanol 82755 C1=CC(=C(C=C1CCO)O)O 1 itcm_i_47159 47160 Maltose 6255 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O 0 itcm_i_47160 47161 Rhamnazin 5320945 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O 3 itcm_i_47161 47162 5-Heptadecylresorcinol 181700 CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 itcm_i_47162 47163 Corticosterone 5753 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 0 itcm_i_47163 47164 Ganodericacid Am1 71461264 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47164 47165 Aurantiamide Acetate 124319 CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 3 itcm_i_47165 47166 Poricoic Acid E 15225966 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CC/C=C(\C)/CO)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O 0 itcm_i_47166 47167 N-Heptacosane 11636 CCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47167 47168 Deoxycorticosterone 5316556 C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 0 itcm_i_47168 47169 4-Guanidino-1-Butanol 5317848 C(CCO)CN=C(N)N 0 itcm_i_47169 47170 (2S,3R,4S,5S,6R)-2-(4-Hydroxy-3-Methyl-Phenoxy)-6-Methylol-Tetrahydropyran-3,4,5-Triol 5318079 CC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 itcm_i_47170 47171 Malic Acid 525 C(C(C(=O)O)O)C(=O)O 0 itcm_i_47171 47172 2-Heptenal 5283316 CCCC/C=C/C=O 0 itcm_i_47172 47173 2-Methylresorcinol 11843 CC1=C(C=CC=C1O)O 1 itcm_i_47173 47174 Ylangene 124202084 CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(C[C@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)O)C)C)C(=C)C)C 0 itcm_i_47174 47175 Melissyl Lignocerate 5319355 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47175 47176 12-Deacetylganoderic Acid H 101580865 CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C 0 itcm_i_47176 47177 Tumulosicacid 12314446 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O 0 itcm_i_47177 47178 Turanose 23304723 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 itcm_i_47178 47179 Junicedric Acid 38347252 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] 2 itcm_i_47179 47180 8-beta,9alpha-Dihydroganodericacid J Methyl Ester 10984271 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 itcm_i_47180 47181 Sitosterol 12303645 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)C 0 itcm_i_47181 47182 Isoleucine 6306 CC[C@H](C)[C@@H](C(=O)O)N 0 itcm_i_47182 47183 (4E,8E)-N-D-2'-Hydroxypalmitoyl-1-O-beta-D-Glucopyranosyl-9-Methyl-4,8-Spingodienine 100912132 CC(=O)NC[C@H](C1=CC(=C(C=C1)O)O)O 1 itcm_i_47183 47184 Ganolucidicacid B 20055994 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C 0 itcm_i_47184 47185 1-Triacontanol 68972 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 itcm_i_47185 47186 Histidine 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N 1 itcm_i_47186 47187 Dehydrotrametenolic Acid 15391340 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C itcm_i_47187 47188 Cis-11-Eicosenoic Acid 5282768 CCCCCCCC/C=C\CCCCCCCCCC(=O)O 0 itcm_i_47188 47189 Naringenin 932 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O 2 itcm_i_47189 47190 N-Benzoyl-L-Phenylalanyl 114973 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 2 itcm_i_47190 47191 Genistein 25201420 [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H](C(O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O 0 itcm_i_47191 47192 Arsenic 5359596 [As] 0 itcm_i_47192 47193 Phenprobamate 4770 C1=CC=C(C=C1)CCCOC(=O)N 1 itcm_i_47193 47194 N(-3alpha,7alpha-Dihydroxy-5-beta-Cholan-24-Oyl)Glycine 12544 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47194 47195 Chlorogenic Acid 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 1 itcm_i_47195 47196 3alpha,7alpha-Dihydroxy-5-beta-Cholanicacid 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47196 47197 Cordysinin B 102213 CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O 2 itcm_i_47197 47198 Biliverdin 25245769 CC(C)C1=CC2=CC[C@H]([C@]([C@H]2CC1)(C)CCC(=O)O)C(=C)C 0 itcm_i_47198 47199 Dipentene 22311 CC1=CCC(CC1)C(=C)C 0 itcm_i_47199 47200 Esculetin 5281416 C1=CC(=O)OC2=CC(=C(C=C21)O)O 2 itcm_i_47200 47201 Ganolactone 5317519 C[C@]12CCC(=O)C([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3(C(=O)C[C@@H]4C5(CCC(=O)O5)C)C)C)O)(C)C 0 itcm_i_47201 47202 Ammonium Oxalate 14213 C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+] 0 itcm_i_47202 47203 Hirudin 16138839 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CN 2 itcm_i_47203 47204 Magnesium 5462224 [Mg] 0 itcm_i_47204 47205 Aluminum 5359268 [Al] 0 itcm_i_47205 47206 Protocatechuic Acid 54675866 C1=CC=NC(=C1)N/N=C\2/C=CC(=O)C=C2O.[Na+] 1 itcm_i_47206 47207 Arbutin 40467854 C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC(=O)O 0 itcm_i_47207 47208 Ganode-8-En-Ricacid A 471002 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 itcm_i_47208 47209 Al2O3 9989226 [O-2].[O-2].[O-2].[Al+3].[Al+3] 0 itcm_i_47209 47210 Nonox D 8679 C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2 3 itcm_i_47210 47211 (22E,24R)-Ergosta-7,22-Dien-3-beta-Ol 92043369 C(=O)([O-])[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2] 0 itcm_i_47211 47212 Lucidenicacid G 14109386 C[C@H](CCC(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)CO)C)O)C)C)O 0 itcm_i_47212 47213 Indole-3-Aldehyde 10256 C1=CC=C2C(=C1)C(=CN2)C=O 2 itcm_i_47213 47214 Oestrone 5870 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O 1 itcm_i_47214 47215 Ganoderenic Acid G 14193981 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O 0 itcm_i_47215 47216 Lucidenicacid C 124928689 CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1)C(C)C 0 itcm_i_47216 47217 Heptanoic Acid 8094 CCCCCCC(=O)O 0 itcm_i_47217 47218 Stearin 11146 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 0 itcm_i_47218 47219 Poricoic Acid Ce 102480393 COC1=C(C=CC(=C1)CC[C@@H](C[C@@H]([C@H](CC2=CC=C(C=C2)O)O)O)O)O 2 itcm_i_47219 47220 (3R)-3,,4-Epoxy-L-(4-Hydroxyphenyl)-7-(3-Methoxyphenyl)Heptan-3-Ol 15972760 COC1=C2C=CC(=C1)CCCC[C@@H](CCC3=CC(=C(C=C3)O)O2)O 2 itcm_i_47220 47221 Gambogenone 11236329 CC(=CCC12CC(C(C(C(=O)C1)C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C2=O)(C)C)C(=C)C)C 1 itcm_i_47221 47222 Docosanoic Acid 8215 CCCCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47222 47223 N-Tricosane 12534 CCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47223 47224 Ganode-8-En-Ricacid C1 124488039 CC1=CCC2C3C1[C@@]2(CC[C@@H]3C(C)C)C 0 itcm_i_47224 47225 Vitamin E 14985 CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1 itcm_i_47225 47226 ZnO 14806 O=[Zn] 0 itcm_i_47226 47227 Aluminum silicate 44144451 [25Mg] 0 itcm_i_47227 47228 Oleuropein 53297357 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3C2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O 1 itcm_i_47228 47229 Naringin 442428 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O 2 itcm_i_47229 47230 Paeonol 11092 CC(=O)C1=C(C=C(C=C1)OC)O 1 itcm_i_47230 47231 Betulic Acid 64971 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O 0 itcm_i_47231 47232 Creatinine 588 CN1CC(=O)N=C1N 0 itcm_i_47232 47233 Cinobufotalin 259776 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6 1 itcm_i_47233 47234 Ferulic Acid 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O 1 itcm_i_47234 47235 Hyocholic Acid 92805 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47235 47236 25-Methoxyporicoic Acid A 46882628 CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O 0 itcm_i_47236 47237 2,3-Butanediol 262 CC(C(C)O)O 0 itcm_i_47237 47238 Transtorine 3845 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O 2 itcm_i_47238 47239 Melittoside 11968737 C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 0 itcm_i_47239 47240 Pinocembrin 68071 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 2 itcm_i_47240 47241 N-Nonacosane 12409 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47241 47242 Ganodericacid Γ 15427808 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 itcm_i_47242 47243 Riddelline 22524561 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C 0 itcm_i_47243 47244 4-Hydroxybenzaldehyde 126 C1=CC(=CC=C1C=O)O 1 itcm_i_47244 47245 Ganodermicacid R 21637706 C[C@@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C 0 itcm_i_47245 47246 Flavanone 10251 C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 2 itcm_i_47246 47247 6-O-Vanilloyl-Ajugol 14396664 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O 1 itcm_i_47247 47248 Ar-Tumerone 558221 CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C 1 itcm_i_47248 47249 HgO 30856 O=[Hg] 0 itcm_i_47249 47250 Glucuronic Acid 94715 [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O 0 itcm_i_47250 47251 Thyroxin 5819 C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N 2 itcm_i_47251 47252 10-Undecenoic Acid 5634 C=CCCCCCCCCC(=O)O 0 itcm_i_47252 47253 Acetic acid 176 CC(=O)O 0 itcm_i_47253 47254 2-Butanone 6569 CCC(=O)C 0 itcm_i_47254 47255 Guanidine 3520 C(=N)(N)N 0 itcm_i_47255 47256 Camphor 2537 CC1(C2CCC1(C(=O)C2)C)C 0 itcm_i_47256 47257 CaSO4 24497 [O-]S(=O)(=O)[O-].[Ca+2] 0 itcm_i_47257 47258 KCl 4873 [Cl-].[K+] 0 itcm_i_47258 47259 Cephalin 65109 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC 0 itcm_i_47259 47260 Glycodeoxycholic Acid 3035026 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47260 47261 Methyl Lucidenate F 21633085 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 itcm_i_47261 47262 D-Pantothenic Acid 6613 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O 0 itcm_i_47262 47263 Ganoderic Acid A 14193987 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O 0 itcm_i_47263 47264 3,4-Dihydroxybenzoic acid 72 C1=CC(=C(C=C1C(=O)O)O)O 1 itcm_i_47264 47265 Butyric Acid 264 CCCC(=O)O 0 itcm_i_47265 47266 Triacontanoic Acid 10471 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47266 47267 Tsugaricacid A 15292985 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C 0 itcm_i_47267 47268 Lead 5352425 [Pb] 0 itcm_i_47268 47269 Morphine 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O 1 itcm_i_47269 47270 5-Hydroxy-3,7,4′-Trimethoxyflavone 5468749 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC 3 itcm_i_47270 47271 Dulcitol 11850 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O 0 itcm_i_47271 47272 Valencene 9855795 C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C 0 itcm_i_47272 47273 Lumbritin 366269 CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC 2 itcm_i_47273 47274 Poricoicacid H 10918099 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O 0 itcm_i_47274 47275 Calycosin 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O 3 itcm_i_47275 47276 Zinc 32051 [Zn+2] 0 itcm_i_47276 47277 Eleutheroside A 5742590 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C 0 itcm_i_47277 47278 Linoleic Acid 5280450 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 0 itcm_i_47278 47279 Cordycedipeptide A 102212195 C/C=C(/C)\C(=O)O[C@H]1C/C(=C\CC/C(=C/[C@@H]2[C@H]1C(=C)C(=O)O2)/C)/C(=O)OC 0 itcm_i_47279 47280 Germacrene D 5317570 C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C 0 itcm_i_47280 47281 Glutamic Acid 33032 C(CC(=O)O)[C@@H](C(=O)O)N 0 itcm_i_47281 47282 Octadecane 172417 CCCCCCCCCCCCCCCCC[CH2] 0 itcm_i_47282 47283 Naphthalene 931 C1=CC=C2C=CC=CC2=C1 2 itcm_i_47283 47284 5-beta-Androstan-3alpha,17alpha-Diol 9857254 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 itcm_i_47284 47285 Carotene 5280489 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C 0 itcm_i_47285 47286 D-Longifolene 289151 CC1(CCCC2(C3C1C(C2=C)CC3)C)C 0 itcm_i_47286 47287 Isocitric Acid 1198 C(C(C(C(=O)O)O)C(=O)O)C(=O)O 0 itcm_i_47287 47288 Deoxycholic Acid 222528 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47288 47289 Uracil 1174 C1=CNC(=O)NC1=O 1 itcm_i_47289 47290 MgSO4 24083 [O-]S(=O)(=O)[O-].[Mg+2] 0 itcm_i_47290 47291 Rutin(Rutinum) 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 3 itcm_i_47291 47292 3-Hydroxyflavone 11349 C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O 3 itcm_i_47292 47293 Fe2O4Zn 23083748 C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O 0 itcm_i_47293 47294 Taurohyodeoxycholic Acid 119046 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47294 47295 6-(Hydroxymethyl)Pyridin-3-Ol 419490 C1=CC(=NC=C1O)CO 1 itcm_i_47295 47296 N-[(E)-2-[(2R,3S)-3-Acetamido-2-(3,4-Dihydroxyphenyl)-2,3-Dihydro-1,4-Benzodioxin-7-Yl]Vinyl]Acetamide 16072146 CC(=O)N/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)NC(=O)C 2 itcm_i_47296 47297 (+)-alpha-Longipinene 12311396 CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C 0 itcm_i_47297 47298 2-Hydroxyferruginol 101450774 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO 1 itcm_i_47298 47299 Capsaicin(E) 1548943 CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC 1 itcm_i_47299 47300 Vitamin B12 5311498 CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] 2 itcm_i_47300 47301 Lithocholic acid 9903 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 0 itcm_i_47301 47302 Neoabietic acid 221118 CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C 0 itcm_i_47302 47303 Ganosporelactone B 5317523 C[C@@H]1C[C@]2(CC(C3C2C(=O)C4([C@@]3([C@@H](C(=O)C5=C4[C@H](CC6[C@@]5(CCC(C6(C)C)O)C)O)O)C)C)C)OC1=O 0 itcm_i_47303 47304 Urea 1176 C(=O)(N)N 0 itcm_i_47304 47305 Linalool 6549 CC(=CCCC(C)(C=C)O)C 0 itcm_i_47305 47306 Nerolidol 5284507 CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C 0 itcm_i_47306 47307 20-Hydroxylganodericacid G 637000 C[C@@H](CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C)O)C(=O)O 0 itcm_i_47307 47308 Ganoderic Acid Dm 11784642 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47308 47309 Calcium 5460341 [Ca] 0 itcm_i_47309 47310 Genipingentiobioside 3082301 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 itcm_i_47310 47311 Gluconic Acid 10690 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O 0 itcm_i_47311 47312 9,11-Octadecadienoic Acid 5282796 CCCCCC/C=C/C=C/CCCCCCCC(=O)O 0 itcm_i_47312 47313 Crocetin 5281232 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C 0 itcm_i_47313 47314 name CAS PUBCHEM_CID CHEMBL REFERENCE iSMILES cSMILES aromatic_ring_count SymMap_id ETCM_id TCMID_id TCMSP_id itcm_i_47314 47315 2,4,5-Trimethoxybenzaldehyde 20525 COC1=CC(=C(C=C1C=O)OC)OC 1 itcm_i_47315 47316 Betaine 104358 C[N+](C)(C)CC(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O 0 itcm_i_47316 47317 Ganoderic Acid T 21637704 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47317 47318 5 Beta-Androstan-3 Alpha,17 Beta-Diol 7092876 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C 0 itcm_i_47318 47319 Lucialdehyde A 11048424 C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47319 47320 Schweinfurthin B 643463 CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C 2 itcm_i_47320 47321 5-Cis-Cyclotetradecen-1-One 5316269 C1CCCCC(=O)CCC/C=C\CCC1 0 itcm_i_47321 47322 Lucidenicacid B 102410351 C[C@H](CC(=O)CC(C)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 itcm_i_47322 47323 Syringic Acid 10742 COC1=CC(=CC(=C1O)OC)C(=O)O 1 itcm_i_47323 47324 Taurodeoxycholic Acid 2733768 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47324 47325 2-Methylbutyraldehyde 7284 CCC(C)C=O 0 itcm_i_47325 47326 5,6-Epoxy-24(R)-Methylcholesta-7,22-Dien-3-beta-Ol 100938000 CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)O 0 itcm_i_47326 47327 Alloaromadendrene 91354 CC1CCC2C1C3C(C3(C)C)CCC2=C 0 itcm_i_47327 47328 4-Hydroxyisobenzofuran-1(3H)-One 12662077 C1C2=C(C=CC=C2O)C(=O)O1 1 itcm_i_47328 47329 Engelheptanoxide A 71473345 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47329 47330 Poricoic Acid Dm 44424830 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)O 0 itcm_i_47330 47331 Suberic Acid 10457 C(CCCC(=O)O)CCC(=O)O 0 itcm_i_47331 47332 Ceramide 53395949 COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 0 itcm_i_47332 47333 (3Z)-3-(2-Amino-4,6-Dioxo-5,8-Dihydro-1H-Pteridin-7-Ylidene)-2-Oxopropanoic Acid 6437642 C(=C\1/C(=O)NC2=C(N1)NC(=NC2=O)N)\C(=O)C(=O)O 1 itcm_i_47333 47334 Tectochrysin 5281954 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O 3 itcm_i_47334 47335 (+)-Lyoniresinol 11711453 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO 2 itcm_i_47335 47336 Ganosporelactone A 132112 C[C@@H]1C[C@@]2(C[C@H](C(=O)OCC3(C4C[C@H](C5=C([C@]4(CCC3=O)C)C(=O)[C@H]([C@@]6(C1[C@@H]2C(=O)[C@@]56C)C)O)O)C)C)O 0 itcm_i_47336 47337 Homoarecoline 34167 CCOC(=O)C1=CCCN(C1)C 0 itcm_i_47337 47338 Ayanin 5280682 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O 3 itcm_i_47338 47339 Raffinose 439242 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O 0 itcm_i_47339 47340 Iron 23925 [Fe] 0 itcm_i_47340 47341 Ajugol 6325127 C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O 0 itcm_i_47341 47342 5,2'-Dihydroxy-6,7,8-Trimethoxyflavone 159029 COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC 3 itcm_i_47342 47343 Chrysanthemaxanthin 21160900 CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C 0 itcm_i_47343 47344 Bufalin 9547215 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O 1 itcm_i_47344 47345 Quinine 3034034 COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O 2 itcm_i_47345 47346 Conchiolin 102063123 C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47346 47347 Ganodermicacid S 5317518 C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C 0 itcm_i_47347 47348 1-(2-Hydroxyphenyl)-3-(4-Hydroxyphenyl)-2-Propen-1-One 5357218 C1=CC=C(C(=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O 2 itcm_i_47348 47349 Zn 23994 [Zn] 0 itcm_i_47349 47350 Ganodericacid B8 21632956 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 itcm_i_47350 47351 Cordycepin 267645 C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)CO 2 itcm_i_47351 47352 2-(4-Methoxyphenoxy)Acetic Acid 74649 COC1=CC=C(C=C1)OCC(=O)O 1 itcm_i_47352 47353 Tetracosanoic Acid 11197 CCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47353 47354 N-Hentriacontane 12410 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47354 47355 Forsythoside A 5281773 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O 2 itcm_i_47355 47356 Ascorbic Acid 54670067 COC(=C(C(=O)O)OC)C1=CC=CC=C1 1 itcm_i_47356 47357 Muscone 10947 CC1CCCCCCCCCCCCC(=O)C1 0 itcm_i_47357 47358 Isobutyric Acid 6590 CC(C)C(=O)O 0 itcm_i_47358 47359 N-Pentacosane 12406 CCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47359 47360 Keratin 71464397 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C 0 itcm_i_47360 47361 Putrescine 1045 C(CCN)CN 0 itcm_i_47361 47362 1-(4-Hydroxypheoyl)-7-(4-Hydroxy-3-Methoxyphenyl)-4-Hepten-3-One 5318568 COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC 2 itcm_i_47362 47363 Ergosterol 444679 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47363 47364 5,7,4′-Trihydroxy-3′-Methoxyflavone 5280666 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47364 47365 Octacosanoic Acid 10470 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47365 47366 Ganonine 131592 CC(C)CCN1C(=CC=C1C=O)CO 1 itcm_i_47366 47367 Androst-4,6-Diene-3,17-Dione 12452 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C 0 itcm_i_47367 47368 (3S)-7-O-Methylvestitol 44446856 CC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@]2(C[C@H]([C@@H]3C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)[C@@]1(C)CCC(=O)OC 0 itcm_i_47368 47369 Linoleyl Acetate 21159087 CCCCCCCCCCCCCC/C=C/C=C/C(=O)O 0 itcm_i_47369 47370 1-Methylhydantoin 69217 CN1CC(=O)NC1=O 0 itcm_i_47370 47371 Lecithin 53481775 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O 0 itcm_i_47371 47372 Tyrosine 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O 1 itcm_i_47372 47373 Lucidone B 14109411 CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47373 47374 2,4-Decadienal 5283349 CCCCC/C=C/C=C/C=O 0 itcm_i_47374 47375 Chenodeoxycholic acid 21252245 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O 0 itcm_i_47375 47376 Ganodermanontriol 10096366 CC(CC[C@@H](C(C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47376 47377 (3S)-Violanone 44446884 COC1=CC(=C(C=C1)[C@H]2COC3=CC(=CC(=C3C2=O)O)O)O 2 itcm_i_47377 47378 Anisic Acid 7478 COC1=CC=C(C=C1)C(=O)O 1 itcm_i_47378 47379 14-Methylhexadecanoic Acid 22207 CCC(C)CCCCCCCCCCCCC(=O)O 0 itcm_i_47379 47380 Homoarginine 9085 C(CCN=C(N)N)C[C@@H](C(=O)O)N 0 itcm_i_47380 47381 Sedoheptulose 5459879 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O 0 itcm_i_47381 47382 Juglanin 5318717 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O 3 itcm_i_47382 47383 Aspartic Acid 5960 C([C@@H](C(=O)O)N)C(=O)O 0 itcm_i_47383 47384 3,4-Dimethoxybenzoic Acid 7121 COC1=C(C=C(C=C1)C(=O)O)OC 1 itcm_i_47384 47385 5-beta-Androstan-3,17-Dione 440114 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 itcm_i_47385 47386 Brachy Stemidines A 10892118 COC1CCC(=O)N1[C@@H]2C=C(CO2)COC(=O)C3=CC=CN3 1 itcm_i_47386 47387 Heptaldehyde 8130 CCCCCCC=O 0 itcm_i_47387 47388 Methyl 14-Methylhexadecanoate 520159 CCC(C)CCCCCCCCCCCCC(=O)OC 0 itcm_i_47388 47389 N-[(2S,3R)-7-(2-Acetamidoethyl)-3-(3,4-Dihydroxyphenyl)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]Acetamide 10715163 CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)NC(=O)C)C3=CC(=C(C=C3)O)O 2 itcm_i_47389 47390 Triiodothyronine 5920 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O 2 itcm_i_47390 47391 2-Quinolinol 6038 C1=CC=C2C(=C1)C=CC(=O)N2 2 itcm_i_47391 47392 4-Caffeoylquinic Acid 9798666 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O 1 itcm_i_47392 47393 Progesterone 5994 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 itcm_i_47393 47394 Hypoxanthine 135398638 C1=NC2=C(N1)C(=O)NC(=N2)N 2 itcm_i_47394 47395 Serotonin Hydrochloride 160436 C1=CC2=C(C=C1O)C(=CN2)CCN.Cl 2 itcm_i_47395 47396 Methyl(2E,8Z)-Decadien-4,6-Diynoate 6443002 C/C=C\C#CC#C/C=C/C(=O)OC 0 itcm_i_47396 47397 Trans-Chalcone 637760 C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2 2 itcm_i_47397 47398 Cnetruroides Sculpturatus 91808920 C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C 0 itcm_i_47398 47399 N-Nornuciferine 12313579 COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)OC 2 itcm_i_47399 47400 Monotropein 73466 C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O 0 itcm_i_47400 47401 (+)-Syringaresinol 100067 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC 2 itcm_i_47401 47402 Ganoderic Acid Xl 102306794 CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1)CC(=O)N 0 itcm_i_47402 47403 Thymidine 5789 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O 1 itcm_i_47403 47404 Glycohyodeoxycholic Acid 114611 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47404 47405 Hydroxymuscopyridine B 184939 CC1CCCCCCCCC2=NC(=CC=C2)C1O 1 itcm_i_47405 47406 Baicalein 5281605 C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O 3 itcm_i_47406 47407 (+)-Aromadendrene 11095734 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C 0 itcm_i_47407 47408 Flavone 10680 C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 3 itcm_i_47408 47409 Poricoic Acid Bm 15225967 CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C 0 itcm_i_47409 47410 Nudiposide 14521040 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O 2 itcm_i_47410 47411 Ganoderiol F 10253465 CC(CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47411 47412 Isobutyraldehyde 6561 CC(C)C=O 0 itcm_i_47412 47413 Lucidenicacid D2 23247891 [O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2] 0 itcm_i_47413 47414 Hexanal 6184 CCCCCC=O 0 itcm_i_47414 47415 Rhoiptelol B 46184734 C([C@H]1[C@@H]([C@H]([C@@H](C(O1)O)N)O)O)O 0 itcm_i_47415 47416 5-Cis-Cyclopentadecen-1-One 11183661 C1CCCC/C=C/CCCC(=O)CCCC1 0 itcm_i_47416 47417 Lysophosphatidylcholine 5311264 CC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O 0 itcm_i_47417 47418 Pachymic Acid 5484385 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O 0 itcm_i_47418 47419 Myricetin 5281672 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47419 47420 Methyl Lucidenate E2 24202867 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O 2 itcm_i_47420 47421 Pentadecanoic Acid 13849 CCCCCCCCCCCCCCC(=O)O 0 itcm_i_47421 47422 Ganode-8-En-Ricacid G 20055988 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O 1 itcm_i_47422 47423 Dehydroabieticacid Methyl Ester 14697 CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C 1 itcm_i_47423 47424 Ganosporericacid A 73242215 CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C 0 itcm_i_47424 47425 Polyporusterone C 44449966 C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CC(=C)C(C)C)O 0 itcm_i_47425 47426 Methyl Tetradecanoate 31284 CCCCCCCCCCCCCC(=O)OC 0 itcm_i_47426 47427 Lyso-Phosphatidylcholine 10097314 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O 0 itcm_i_47427 47428 (-)-Chimonanthine 442058 CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4NC6=CC=CC=C56)C 2 itcm_i_47428 47429 Poricoic Acid D 44424827 C[C@H]1CC[C@]2(C(C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C 0 itcm_i_47429 47430 Poricoic Acid A 5471851 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O 0 itcm_i_47430 47431 3-Isopropyl-6-Isobutyl-2,5-Dioxopiperazine 124350909 CCOC(=O)CC[C@]1([C@@H](CC=C2C1=CC[C@]3([C@]2(CC[C@@H]3[C@@H](CCC(=C)C(C)C)C(=O)O)C)C)C(=C)C)C 0 itcm_i_47431 47432 Trametenolic Acid 12309443 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C 0 itcm_i_47432 47433 Ganodericacidz 101781706 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47433 47434 10-hydroxyl-2-decenoic acid 5312738 C(CCC/C=C/C(=O)O)CCCO 0 itcm_i_47434 47435 Palmitic Acid 985 CCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47435 47436 Oxalic 971 C(=O)(C(=O)O)O 0 itcm_i_47436 47437 Vitamin K 5280483 CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C 1 itcm_i_47437 47438 N-Octacosane 12408 CCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47438 47439 Nonadecyl 161858 CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O 1 itcm_i_47439 47440 8-beta,9alpha-Dihydroganodericacid J 11734028 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 itcm_i_47440 47441 Quercetin 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 3 itcm_i_47441 47442 Rumenic Acid 5280644 CCCCCC/C=C/C=C\CCCCCCCC(=O)O 0 itcm_i_47442 47443 3-Hydroxybenzoic Acid 7420 C1=CC(=CC(=C1)O)C(=O)O 1 itcm_i_47443 47444 25-Deoxysodium Makisterone A 12312687 CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O 0 itcm_i_47444 47445 Pyridoxine 1054 CC1=NC=C(C(=C1O)CO)CO 1 itcm_i_47445 47446 Ganodermanonol 6439006 C[C@H](CC/C=C(\C)/CO)[C@@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47446 47447 beta-Guaiene 6949 CC1CCC(=C(C)C)CC2=C1CCC2C 0 itcm_i_47447 47448 N-Nonane 8141 CCCCCCCCC 0 itcm_i_47448 47449 N-Eicosane 8222 CCCCCCCCCCCCCCCCCCCC 0 itcm_i_47449 47450 HgS 62402 S=[Hg] 0 itcm_i_47450 47451 Polyporusterone D 44575601 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47451 47452 Apigenin-7-O-beta-D-Glucoside 5280704 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 3 itcm_i_47452 47453 Eukeratin 2310 CCC1(CC(=O)NC(=O)C1)C 0 itcm_i_47453 47454 MgSiO3 72941442 COC1=C(C=CC(=C1)[C@@H]2CCC[C@@H](O2)CCC3=CC=C(C=C3)O)O 2 itcm_i_47454 47455 3-Methylbutanal 11552 CC(C)CC=O 0 itcm_i_47455 47456 Ganolucidicacid A 475412 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 itcm_i_47456 47457 Glucose 5793 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0 itcm_i_47457 47458 P-Toluic Acid 7470 CC1=CC=C(C=C1)C(=O)O 1 itcm_i_47458 47459 Buthus Eupeus 86278670 CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O 0 itcm_i_47459 47460 Folic Acid 135398658 C1=NC2=C(N1)C(=O)NC=N2 2 itcm_i_47460 47461 Crocin 56841542 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O 0 itcm_i_47461 47462 Estriol 5756 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O 1 itcm_i_47462 47463 Benzaldehyde 240 C1=CC=C(C=C1)C=O 1 itcm_i_47463 47464 Nobiletin 72344 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC 3 itcm_i_47464 47465 Dodecenoicacid 5312377 CCCCCC/C=C/CCCC(=O)O 0 itcm_i_47465 47466 Morin 5281670 C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47466 47467 Gardnerilin A 10508035 CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O 0 itcm_i_47467 47468 D-Cadinene 441005 CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C 0 itcm_i_47468 47469 29-Hydroxydehydrotumulosic Acid 56838283 CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O 2 itcm_i_47469 47470 3-Methylcyclotridecan-1-One 3017257 CC1CCCCCCCCCCC(=O)C1 0 itcm_i_47470 47471 Ellagic Acid 5281855 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O 4 itcm_i_47471 47472 Alanine 602 CC(C(=O)O)N 0 itcm_i_47472 47473 Ranachrome 4 10729 C1=NC2=C(NC1=O)NC(=NC2=O)N 2 itcm_i_47473 47474 Wogonin 5281703 COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O 3 itcm_i_47474 47475 Ethyl Palmitate 12366 CCCCCCCCCCCCCCCC(=O)OCC 0 itcm_i_47475 47476 3Alpha,17-Dihydroxy-5Beta-Androstane 15818 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O 0 itcm_i_47476 47477 Lactic Acid 612 CC(C(=O)O)O 0 itcm_i_47477 47478 Nicotinamide 936 C1=CC(=CN=C1)C(=O)N 1 itcm_i_47478 47479 Polyporusterone G 44449940 COC1=C(C=CC(=C1)O)[C@@H]2CC3=C(C=C(C=C3)O)OC2 2 itcm_i_47479 47480 NaCl 5234 [Na+].[Cl-] 0 itcm_i_47480 47481 Cholest-4-En-3-One 91477 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 0 itcm_i_47481 47482 Methyl Lucidenate P 11203394 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C 0 itcm_i_47482 47483 Methyl Lucidenate L 44566900 CC(C)C(C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O 0 itcm_i_47483 47484 Malonic Acid 867 C(C(=O)O)C(=O)O 0 itcm_i_47484 47485 Vanillic Acid 8468 COC1=C(C=CC(=C1)C(=O)O)O 1 itcm_i_47485 47486 D-Mannitol 6251 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O 0 itcm_i_47486 47487 Ergone 6441416 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C 0 itcm_i_47487 47488 Pachypodol 5281677 COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O 3 itcm_i_47488 47489 Bufotoxin 20054854 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/[C@@H](C)CCO)/C 0 itcm_i_47489 47490 13-docosaenoic acid 5281116 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O 0 itcm_i_47490 47491 Agnucastoside C 101260814 COC1=C(C=CC(=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C(C=C4)O)OC)CO)O)O)O)O 2 itcm_i_47491 47492 Glycine 750 C(C(=O)O)N 0 itcm_i_47492 47493 3-Epidehydrotumulosicacid 10005581 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O)C(=O)O 0 itcm_i_47493 47494 N-Heneicosane 12403 CCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47494 47495 Hydroxymuscopyridine A 184938 CC1CCCCCCCC(C2=CC=CC(=N2)C1)O 1 itcm_i_47495 47496 Taxifolin 439533 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O 2 itcm_i_47496 47497 Methyl Ganoderate C2 57398539 CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OC 0 itcm_i_47497 47498 Vitamin D 12895043 C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C 0 itcm_i_47498 47499 Vitamin A 445354 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C 0 itcm_i_47499 47500 Ganoderic Acid Df 57402147 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O 0 itcm_i_47500 47501 3-beta-Hydroxy-16alpha-Acetoxy-Lanosta-7,9(11),24-Trien-21-Oicacid 71459520 CCCCCC(C)CCCCCCCC(=O)O 0 itcm_i_47501 47502 Vomifoliol 11816951 CC1=CC(=O)CC([C@@]1(/C=C/[C@H](C)O)O)(C)C 0 itcm_i_47502 47503 Epifriedelanol 119242 C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O 0 itcm_i_47503 47504 Galloylhyperin 53399221 C/C=C\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O 1 itcm_i_47504 47505 Diisooctyl Phthalate 33934 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C 1 itcm_i_47505 47506 26-Nor-11,23-Dioxo-5alpha-Lanost-8-En-3-beta,7-beta,L5alpha,25-Tetrol 102217928 C[C@H]1[C@H](CC2C1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O 1 itcm_i_47506 47507 Protocatechuic Acid-3-Glucoside 11972438 C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 1 itcm_i_47507 47508 Hydroxybenzoic Acid 338 C1=CC=C(C(=C1)C(=O)O)O 1 itcm_i_47508 47509 Butyl Isobutyl Phthalate 28813 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 itcm_i_47509 47510 Meso-Erythritol 222285 C([C@H]([C@H](CO)O)O)O 0 itcm_i_47510 47511 EPA 446284 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 0 itcm_i_47511 47512 Strontium 5359327 [Sr] 0 itcm_i_47512 47513 Arginine 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N 0 itcm_i_47513 47514 Medrogestone 9949848 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)C(=O)C)C)[C@@]4(C1=CC(=O)CC4)C 0 itcm_i_47514 47515 Methylarbutin 80131 COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 itcm_i_47515 47516 Beta-Sitosterol 222284 CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 itcm_i_47516 47517 alpha-Muurolene 12306049 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C 0 itcm_i_47517 47518 Choline 305 C[N+](C)(C)CCO 0 itcm_i_47518 47519 Lysine 5962 C(CCN)C[C@@H](C(=O)O)N 0 itcm_i_47519 47520 Ganosporeric Acid A(1) 21121497 C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O.O 0 itcm_i_47520 47521 Manganese 23930 [Mn] 0 itcm_i_47521 47522 Tsugaricacid B 44583781 C1CC(=O)C2=C([C@@H]1O)C=CC=C2O 1 itcm_i_47522 47523 Arjunglucoside l 14658050 C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C 0 itcm_i_47523 47524 Poricoic Acid C 56668247 C1=C(C=C(C=C1O)[O-])C(=O)O 1 itcm_i_47524 47525 Methyl Lucidenate D2 21633083 C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 itcm_i_47525 47526 Ethyl Linolenate 5367460 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC 0 itcm_i_47526 47527 alpha-Pinene 6654 CC1=CCC2CC1C2(C)C 0 itcm_i_47527 47528 B-Alanine 239 C(CN)C(=O)O 0 itcm_i_47528 47529 Garbanzol 3512634 C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O 2 itcm_i_47529 47530 CaSO4.2H20 24928 O.O.[O-]S(=O)(=O)[O-].[Ca+2] 0 itcm_i_47530 47531 Trans-2-Nonenal 5283335 CCCCCC/C=C/C=O 0 itcm_i_47531 47532 Undecan-2-Ol 15448 CCCCCCCCCC(C)O 0 itcm_i_47532 47533 DHA 445580 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 0 itcm_i_47533 47534 Ganodericacid E 23247894 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47534 47535 Lucidenicacid A 14109375 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C 0 itcm_i_47535 47536 D-Alanine 71080 C[C@H](C(=O)O)N 0 itcm_i_47536 47537 Ceryl Cerotate 5315796 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47537 47538 Coumalic Acid 68141 C1=CC(=O)OC=C1C(=O)O 1 itcm_i_47538 47539 Musclide A1 5319969 CC(C)C(CCC(C)O)OS(=O)(=O)O 0 itcm_i_47539 47540 Farnesol 445070 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C 0 itcm_i_47540 47541 4-Methoxycinnamic Acid 699414 COC1=CC=C(C=C1)/C=C/C(=O)O 1 itcm_i_47541 47542 Lauric Aldehyde 8194 CCCCCCCCCCCC=O 0 itcm_i_47542 47543 Spermidine 1102 C(CCNCCCN)CN 0 itcm_i_47543 47544 Ganodericacid Ζ 10601916 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47544 47545 Ergosta-7,22-Dien-3-beta-Yl Pentadecanoate 101449382 C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O 2 itcm_i_47545 47546 Heptadecanoic Acid 10465 CCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47546 47547 Levulinic Acid 11579 CC(=O)CCC(=O)O 0 itcm_i_47547 47548 Vitexin 5280441 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 itcm_i_47548 47549 Verbascoside 5281800 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O 2 itcm_i_47549 47550 Galactose 6036 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O 0 itcm_i_47550 47551 Vitamin C 54690394 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O 0 itcm_i_47551 47552 2'-Deoxyadenosine 13730 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O 2 itcm_i_47552 47553 Methyl 9-Octadecenoate 5280590 CCCCCCCC/C=C/CCCCCCCC(=O)OC 0 itcm_i_47553 47554 Cis-Linalool Oxide 6428573 C[C@]1(CC[C@@H](O1)C(C)(C)O)C=C 0 itcm_i_47554 47555 5alpha-Androstan-3,17-Dione 222865 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 itcm_i_47555 47556 Fe2O3 14833 [O-2].[O-2].[O-2].[Fe+3].[Fe+3] 0 itcm_i_47556 47557 Lucidenicacid D1 87918569 COC1=CC(=C(C(=C1)O)C=CC(=O)C2=CC=CC=C2)O 2 itcm_i_47557 47558 Ganode-8-En-Ricacid B 471003 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47558 47559 1-Phosphatidyl-D-Myo-Inositol 53477912 CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C 0 itcm_i_47559 47560 Ganodermanondiol 46888221 COC1=C(C=CC(=C1)[C@H]2C[C@@H](C[C@H](O2)[C@H](CC3=CC=C(C=C3)O)O)O)O 2 itcm_i_47560 47561 Hydroquinone 785 C1=CC(=CC=C1O)O 1 itcm_i_47561 47562 P-Hydroxybenzyl Alcohol 125 C1=CC(=CC=C1CO)O 1 itcm_i_47562 47563 Calcium Phosphate 24456 [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2] 0 itcm_i_47563 47564 Cimicifuga Glycoside 14034912 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 2 itcm_i_47564 47565 O-Acetylpachymic Acid-25-Ol 5316009 CC(C)C(CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C)C(=O)O)CO 0 itcm_i_47565 47566 L(-)-Epinephrine 5816 CNC[C@@H](C1=CC(=C(C=C1)O)O)O 1 itcm_i_47566 47567 Phosphatidic Acid 446066 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC 0 itcm_i_47567 47568 Indole-beta-Carboxylic Acid 72899 C1=CC=C2C(=C1)C=C(N2)C(=O)O 2 itcm_i_47568 47569 Adenine 190 C1=NC2=NC=NC(=C2N1)N 2 itcm_i_47569 47570 Xanthine 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 2 itcm_i_47570 47571 Phenylacetaldehyde 998 C1=CC=C(C=C1)CC=O 1 itcm_i_47571 47572 Pinostrobin 73201 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O 2 itcm_i_47572 47573 Pinidine 11094706 C/C=C/[C@@H]1CCC[C@@H](N1)C 0 itcm_i_47573 47574 10-Hydroxyacetylbaccatin Vi 5318131 CC1=C2[C@H]([C@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)CO 1 itcm_i_47574 47575 Bassianins 54714264 C([C@H]([C@H]1C(=C(C(=O)O1)O)O)O)O 0 itcm_i_47575 47576 1-Carvone 7439 CC1=CCC(CC1=O)C(=C)C 0 itcm_i_47576 47577 P-Hydroxyphenylethanol 10393 C1=CC(=CC=C1CCO)O 1 itcm_i_47577 47578 Benzoic Acid 243 C1=CC=C(C=C1)C(=O)O 1 itcm_i_47578 47579 Glycolithocholic Acid 115245 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 0 itcm_i_47579 47580 Isosakuranetin 160481 COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O 2 itcm_i_47580 47581 N(-3alpha,7alpha-Dihydroxy-5-beta-Cholan-24-Oyl)Taurine 387316 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 0 itcm_i_47581 47582 Glycerin 753 C(C(CO)O)O 0 itcm_i_47582 47583 Isorhamnetin 5281654 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 itcm_i_47583 47584 Methyl Ganoderate I 5319661 CC(CC(=O)/C=C(/C)\[C@@]1(CC(C2([C@@]1(CC(=O)C3=C2C(=O)CC4[C@@]3(CCC(C4(C)C)O)C)C)C)O)C)C(=O)OC 0 itcm_i_47584 47585 Eburicoic Acid 73402 CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O 0 itcm_i_47585 47586 ZnCO3 19005 C(=O)([O-])[O-].[Zn+2] 0 itcm_i_47586 47587 Bufotalinin 11225 C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O 1 itcm_i_47587 47588 Nonanoic Acid 8158 CCCCCCCCC(=O)O 0 itcm_i_47588 47589 Cellulose 16211032 C(C1[C@H](C(C(C(O1)O)O)O)O[C@H]2C(C(C(C(O2)CO)O)O)O)O 0 itcm_i_47589 47590 6'-O-Beta-D-Glucosylgentiopicroside 10864232 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 0 itcm_i_47590 47591 Cherianoine 5315819 CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC 2 itcm_i_47591 47592 N-Tetracosane 12592 CCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47592 47593 Lucidenicacid F 23247893 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C 0 itcm_i_47593 47594 Ceroticacid 10469 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 0 itcm_i_47594 47595 Nickel 935 [Ni] 0 itcm_i_47595 47596 Na2SO4•10H2O 62649 O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Na+].[Na+] 0 itcm_i_47596 47597 Galangin 5281616 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47597 47598 Methyl Hexadecanoate 8181 CCCCCCCCCCCCCCCC(=O)OC 0 itcm_i_47598 47599 Lithospermate B 6438135 C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2] 4 itcm_i_47599 47600 Estradiol 5757 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O 1 itcm_i_47600 47601 Eicosadienoic Acid 6439848 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O 0 itcm_i_47601 47602 Lucidone A 178979 CC(=O)[C@H]1CC(=O)C2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47602 47603 Formic Acid 284 C(=O)O 0 itcm_i_47603 47604 Homoarbutin 324796 CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O 1 itcm_i_47604 47605 5-Hydroxy-N-Acetyltryptamine 903 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O 2 itcm_i_47605 47606 29-Hydroxydehydropachymic Acid 137355885 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 2 itcm_i_47606 47607 Palmitic Acid Cholesteryl Ester 246520 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C 0 itcm_i_47607 47608 Allantoin 204 C1(C(=O)NC(=O)N1)NC(=O)N 0 itcm_i_47608 47609 Ganglioside 9963963 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O 0 itcm_i_47609 47610 1,2-Benzenediol 289 C1=CC=C(C(=C1)O)O 1 itcm_i_47610 47611 Beta-D-Glucose 64689 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O 0 itcm_i_47611 47612 Ceryl Alcohol 68171 CCCCCCCCCCCCCCCCCCCCCCCCCCO 0 itcm_i_47612 47613 Genipinic Acid 12310086 COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O 0 itcm_i_47613 47614 Cholesterol 5997 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47614 47615 Cinobufagin 11969542 CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6 1 itcm_i_47615 47616 Tetradecanoic Acid 11005 CCCCCCCCCCCCCC(=O)O 0 itcm_i_47616 47617 Zn3Zn2[CO3]2(OH)6 11955398 C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2] 0 itcm_i_47617 47618 Rhamnetin 5281691 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O 3 itcm_i_47618 47619 Artepillin C 5472440 CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C 1 itcm_i_47619 47620 Ganoderiol B 5317512 C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O 0 itcm_i_47620 47621 Clionasterol 457801 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 itcm_i_47621 47622 Eburicol 44424396 C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)O)N 0 itcm_i_47622 47623 Lucidenicacid P 11203160 C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C 0 itcm_i_47623 47624 Methyl Eicosanoate 14259 CCCCCCCCCCCCCCCCCCCC(=O)OC 0 itcm_i_47624 47625 Ganoderenic Acid D 102004908 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)CO)C)C)O)C(=O)O 0 itcm_i_47625 47626 Bilatriene 6857471 C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1 1 itcm_i_47626 47627 Glyoxylic Acid 760 C(=O)C(=O)O 0 itcm_i_47627 47628 (+)-Dihydrodehy Drodiconiferyl Alcohol 5274623 COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO 2 itcm_i_47628 47629 5-Hydroxy-3,7,3′,4′-Tetramethoxyflavone 5352005 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC 3 itcm_i_47629 47630 Estragole 8815 COC1=CC=C(C=C1)CC=C 1 itcm_i_47630 47631 Methyl Lucidenate A 21636089 C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47631 47632 Crotonic Acid 637090 C/C=C/C(=O)O 0 itcm_i_47632 47633 Rosmarinic Acid 5281792 C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O 2 itcm_i_47633 47634 Palmitoleic Acid 445638 CCCCCC/C=C\CCCCCCCC(=O)O 0 itcm_i_47634 47635 Chimaphylin 101211 CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C 1 itcm_i_47635 47636 Sphingomyelin 53481366 COC1=C(C=C(C=C1O)C(=O)OC2C(CC(C(C2O)O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O 4 itcm_i_47636 47637 L(-)-Borneol 1201518 C[C@]12CC[C@H](C1(C)C)C[C@H]2O 0 itcm_i_47637 47638 Cholesteryl Ferulate 5315843 CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)OC)C)C 1 itcm_i_47638 47639 Cadmium 23973 [Cd] 0 itcm_i_47639 47640 Androst-4-En-3,17-Dione 6128 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 0 itcm_i_47640 47641 2-Methylpropanedioic Acid 487 CC(C(=O)O)C(=O)O 0 itcm_i_47641 47642 beta-Amyrin Acetate 92156 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 0 itcm_i_47642 47643 Solophenol A 66551634 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C 0 itcm_i_47643 47644 Biochanin A 5280373 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O 3 itcm_i_47644 47645 Hyperin 5281643 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O 3 itcm_i_47645 47646 3,5,4''-Trihydroxy-7-Methoxyflavone 5320946 COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O 3 itcm_i_47646 47647 Deoxyadenosine 636 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O 2 itcm_i_47647 47648 Acanthoside B 443024 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC 2 itcm_i_47648 47649 Taurocholic Acid 6675 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47649 47650 Bufotaline 12302120 CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O 1 itcm_i_47650 47651 Ergosterol Peroxide 5351516 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C 0 itcm_i_47651 47652 2-Octenal 5283324 CCCCC/C=C/C=O 0 itcm_i_47652 47653 Abietic acid 10569 CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C 0 itcm_i_47653 47654 Methyl Ganoderenate D 57395022 C1C2=C([C@@H](S1)CCCCC(=O)O)NC(=O)N2 1 itcm_i_47654 47655 (3S)-Isovestitol 44446907 COC1=C(C(=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)O 2 itcm_i_47655 47656 5alpha-Androstane-3-beta,17alpha-Diol 9857253 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O 0 itcm_i_47656 47657 Cynaroside 5280637 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O 3 itcm_i_47657 47658 5,8,11,14-Eicosatetraenoic Acid 5312542 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O 0 itcm_i_47658 47659 Glycocholic Acid 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47659 47660 Marinobufagin 11969465 C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O 1 itcm_i_47660 47661 Nonanal 31289 CCCCCCCCC=O 0 itcm_i_47661 47662 Lucidenicacid E2 71561377 CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N 1 itcm_i_47662 47663 Ganode-8-En-Ricacid F 23247895 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C 0 itcm_i_47663 47664 Phosphatidyl Ethanolamine 90657571 CC(C)C(C(C(=O)NCCCNC(C(C1C(C([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCN(C(=N)N)O 1 itcm_i_47664 47665 Tirucallol 101257 C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47665 47666 Torreyol 3084311 CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C 0 itcm_i_47666 47667 Retinol 16750109 C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C 0 itcm_i_47667 47668 alpha-Estradiol 11870431 C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O 1 itcm_i_47668 47669 Trimethylamine Oxide 13148255 C[N+](C)(C)O 0 itcm_i_47669 47670 3,6-Di(4-Hydroxy)Benzyl-2,5-Dioxopiperazine 11267350 C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)O 2 itcm_i_47670 47671 Threonine 6288 C[C@H]([C@@H](C(=O)O)N)O 0 itcm_i_47671 47672 Molybdenum 23932 [Mo] 0 itcm_i_47672 47673 Microcrystalline Cellulose 62698 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O 0 itcm_i_47673 47674 Testosterone 6013 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C 0 itcm_i_47674 47675 Τ-Muurolol 3084331 CC1=C[C@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O)C(C)C 0 itcm_i_47675 47676 Beauvericin 3007984 CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C 3 itcm_i_47676 47677 3-Epidehydrotrametenolic Acid 12133286 CC(=CCCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C 0 itcm_i_47677 47678 Na2SO4 24436 [O-]S(=O)(=O)[O-].[Na+].[Na+] 0 itcm_i_47678 47679 Sakuranetin 73571 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O 2 itcm_i_47679 47680 8-(E)-Heptadeca-1,8-Dien-4,6-Diyn-3,10-Diol 95790147 C[C@@H](/C=C/[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47680 47681 Sophoraflavanone A 6475921 CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)/C)C 2 itcm_i_47681 47682 Glycoprotein 439212 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)NC(=O)C[C@@H](C(=O)N)NC(=O)C)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 0 itcm_i_47682 47683 Octacosyl Lignocerate 5320253 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47683 47684 Phosphatidylethanolamine 5327011 CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C 0 itcm_i_47684 47685 Nicotinic Acid 938 C1=CC(=CN=C1)C(=O)O 1 itcm_i_47685 47686 Isohomoarbutin 5318573 CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 1 itcm_i_47686 47687 Vitamin B15 45934203 CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2CCC4C3(CC[C@H](C4)O)C)O)C 0 itcm_i_47687 47688 Coyne (Chrysin) 5281607 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O 3 itcm_i_47688 47689 Tyrosol 10773058 [2H]C1=CC(=CC(=C1O)[2H])CCO 1 itcm_i_47689 47690 Stigmasterol 5280794 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C 0 itcm_i_47690 47691 Vanillin 1183 COC1=C(C=CC(=C1)C=O)O 1 itcm_i_47691 47692 Octadecanoic Acid 164708 CCCCCCCCCCCCCCCCC[14C](=O)O 0 itcm_i_47692 47693 Tartaric 444305 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O 0 itcm_i_47693 47694 Hexadecanoic Acid 5326436 CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O 0 itcm_i_47694 47695 D-Xylose 135191 C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O 0 itcm_i_47695 47696 Oleic Acid 445639 CCCCCCCC/C=C\CCCCCCCC(=O)O 0 itcm_i_47696 47697 alpha-Guaiene 5317844 C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C 0 itcm_i_47697 47698 Catechin 9064 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 2 itcm_i_47698 47699 5alpha,8alpha-Epidioxy-24(R)-Methylcholesta-6,22-Dien-3-beta-D-Glucopyranoside 10745980 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)C 0 itcm_i_47699 47700 Martynoside 5319292 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O 2 itcm_i_47700 47701 Fe3O4 16211978 O=[Fe].O=[Fe]O[Fe]=O 0 itcm_i_47701 47702 3,4-Dihydroxyphenylacetic Acid 547 C1=CC(=C(C=C1CC(=O)O)O)O 1 itcm_i_47702 47703 Uralene 192490 CC(=CCC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)OC)O)O)C 3 itcm_i_47703 47704 Angelic Acid 643915 C/C=C(/C)\C(=O)O 0 itcm_i_47704 47705 Galacturonic Acid 439215 [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O 0 itcm_i_47705 47706 Kaempferide 5281666 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47706 47707 Ceryl Montanate 5315799 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47707 47708 Sempervirol 12442761 CC(C)C1=C(C=C2CC[C@@H]3[C@@](C2=C1)(CCCC3(C)C)C)O 1 itcm_i_47708 47709 3-Ethyl-2-Methyl-1,3-Hexadiene 5365710 CC/C=C(\CC)/C(=C)C 0 itcm_i_47709 47710 Pinicolicacid A 15559099 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C 0 itcm_i_47710 47711 Melanin 6325610 CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O 5 itcm_i_47711 47712 1-Hydroxy-Anthraquinone 8512 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O 2 itcm_i_47712 47713 Cyclotetradecanone 77153 C1CCCCCCC(=O)CCCCCC1 0 itcm_i_47713 47714 Dotriacontanol 96117 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO 0 itcm_i_47714 47715 1,2-Propanediol 1030 CC(CO)O 0 itcm_i_47715 47716 Ganoderiol A 5317511 C[C@]12CC[C@@H](C(C1CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@@H](CCC(C(C)(C)O)O)CO)C)C)(C)C)O 0 itcm_i_47716 47717 Dehydrotumulosic Acid 15225964 CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O 0 itcm_i_47717 47718 Astragalin 5282102 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 3 itcm_i_47718 47719 Phosphorus 5462309 [P] 0 itcm_i_47719 47720 20-Hexadecanoylingenol 5318035 CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C 0 itcm_i_47720 47721 Tryptophan 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 2 itcm_i_47721 47722 Isoacteoside 6476333 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O 2 itcm_i_47722 47723 Hesperetin 72281 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O 2 itcm_i_47723 47724 N-[(2R,3S)-7-(2-Acetamidoethyl)-2-(3,4-Dihydroxyphenyl)-2,3-Dihydro-1,4-Benzodioxin-3-Yl]Acetamide 10643865 CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)NC(=O)C 2 itcm_i_47724 47725 Cobalt 104730 [Co] 0 itcm_i_47725 47726 Heptadecane 12398 CCCCCCCCCCCCCCCCC 0 itcm_i_47726 47727 Potassium 5462222 [K] 0 itcm_i_47727 47728 2,5-Dihydroxybenzoic Acid 3469 C1=CC(=C(C=C1O)C(=O)O)O 1 itcm_i_47728 47729 alpha-Bergamotene 6429302 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C 0 itcm_i_47729 47730 Ganoderic Acid C2 57396771 CC([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)NC)C)C)O)NC 0 itcm_i_47730 47731 Ganoderic Acid B 10098048 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C 0 itcm_i_47731 47732 Hexadecadienoic Acid 5312421 CCCCCCCCCCC/C=C/C=C/C(=O)O 0 itcm_i_47732 47733 Ganoder Purine 131594 CC(=O)CC(C)(C)N1C=NC2=C(N=CN=C21)N 2 itcm_i_47733 47734 2-Undecanone 8163 CCCCCCCCCC(=O)C 0 itcm_i_47734 47735 Ampicoside 11944602 COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O itcm_i_47735 47736 Diisobutyl Phthalate 6782 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C 1 itcm_i_47736 47737 Serine 5951 C([C@@H](C(=O)O)N)O 0 itcm_i_47737 47738 Methyl Ganoderate C 101945500 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C 0 itcm_i_47738 47739 (-)-Regiolone 44576009 C[C@H](CCC(=C)C(C)C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47739 47740 Cholic acid 221493 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 0 itcm_i_47740 47741 Sorbic Acid 643460 C/C=C/C=C/C(=O)O 0 itcm_i_47741 47742 Apigenin-6-Glucoside-8-Arabinoside 442619 C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O 3 itcm_i_47742 47743 Ganodericacid Δ 15427809 C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O 0 itcm_i_47743 47744 3-beta-Hydroxy-5alpha-Androstan-17-One 441302 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 0 itcm_i_47744 47745 Cephalin 454705 COCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCOC 0 itcm_i_47745 47746 Kaempferol 5280863 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 3 itcm_i_47746 47747 alpha-Cedrene 6431015 C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C 0 itcm_i_47747 47748 Ergosta-7,22-Dien-3-beta-Ol 440371 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C 0 itcm_i_47748 47749 Arachidonic Acid 444899 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 0 itcm_i_47749 47750 6-Hydroxy-Musizin-8-O-Beta-D-Glucoside 100753 CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O 2 itcm_i_47750 47751 Ganodericacid T-Q 10436380 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C 0 itcm_i_47751 47752 N-Triacontane 12535 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47752 47753 A-Copaene 70678558 CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)/C)C 2 itcm_i_47753 47754 Ganodermadiol 9980708 CC(CC/C=C(\C)/CO)C1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C 0 itcm_i_47754 47755 Collagen 9928521 CCCN(CC)C(=O)C1=CN=C2C(=C1)C=CC3=C2NC=C(C3=O)[N+](=O)[O-] 3 itcm_i_47755 47756 Apigenin 5280443 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O 3 itcm_i_47756 47757 N-Docosane 12405 CCCCCCCCCCCCCCCCCCCCCC 0 itcm_i_47757 47758 Polyporusterone E 44575602 C[C@@H](C[C@H](C(=C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)C(C)C 0 itcm_i_47758 47759 Iodine 807 II 0 itcm_i_47759 47760 Antiquol C itcm_i_47760 47761 Pirolatin itcm_i_47761 47762 Macarangin itcm_i_47762 47763 7-Epi-Nemorosone itcm_i_47763 47764 Bilicerdin itcm_i_47764 47765 Xylan itcm_i_47765 47766 Gallic Acid-3-O-(6'-O-Galloyl)-Glucoside itcm_i_47766 47767 Polysaccharides itcm_i_47767 47768 Ethyl Stearate itcm_i_47768 47769 Cis-4-Hydroxy-L-Proline itcm_i_47769 47770 Dofuranuronic Acid itcm_i_47770 47771 4-Ethenyl-4-Methyl-1-(Propan-2-Yl)-3-(Prop-1-En-2-Yl)Cyclohexene itcm_i_47771 47772 Ent-Epicatechin itcm_i_47772 47773 7-Epi-Clusianone itcm_i_47773 47774 Dehydroabietic acid itcm_i_47774 47775 Repandusinic Acid A itcm_i_47775 47776 19-oxobufalin itcm_i_47776 47777 S-Methyl Cysteine itcm_i_47777 47778 Ganoderic Acid Ma itcm_i_47778 47779 4-Oxo-2-Thioxo-3-Thiazolidinepropionic Acid itcm_i_47779 47780 Tannin itcm_i_47780 47781 Ganoderic Acid Y itcm_i_47781 47782 3-Ethoxy-4-Methoxyphenol itcm_i_47782 47783 7alpha-hydroxycholesterol itcm_i_47783 47784 Pirolatin_Qt itcm_i_47784 47785 Chitin itcm_i_47785